smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(NC(=O)c2ccco2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000002944724 132260348 /nfs/dbraw/zinc/26/03/48/132260348.db2.gz ZPNPSVBPNIKETI-WBVHZDCISA-N 0 0 400.438 3.189 50 30 biogenic HGEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCN(c3ccccn3)CC2)n1 ZINC000010399662 132345973 /nfs/dbraw/zinc/34/59/73/132345973.db2.gz VFNFIZCWUKLHBW-UHFFFAOYSA-N 0 0 421.448 3.116 50 30 HGEARN C#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 ZINC000019838382 518263601 /nfs/dbraw/zinc/26/36/01/518263601.db2.gz PSHJKKBWXINYPU-UHFFFAOYSA-N 0 0 411.527 3.148 50 30 HGEARN C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC ZINC000101123723 518318537 /nfs/dbraw/zinc/31/85/37/518318537.db2.gz VJWSXNFSTNOWOI-CPNJWEJPSA-N 0 0 404.422 3.300 50 30 HGEARN C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000023267494 518763069 /nfs/dbraw/zinc/76/30/69/518763069.db2.gz JSIQNUBAFUETHZ-OAQYLSRUSA-N 0 0 405.450 3.498 50 30 HGEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1 ZINC000012522580 518819624 /nfs/dbraw/zinc/81/96/24/518819624.db2.gz GKPHQQXWHZCRIC-UHFFFAOYSA-N 0 0 407.495 3.393 50 30 HGEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 ZINC000021870985 518821039 /nfs/dbraw/zinc/82/10/39/518821039.db2.gz MPCCGBAJCCORIL-UHFFFAOYSA-N 0 0 420.918 3.194 50 30 HGEARN C=CCN1C(=O)[C@](NC(=O)c2ccccc2C)(C(F)(F)F)N=C1c1ccccc1 ZINC000012463029 518847638 /nfs/dbraw/zinc/84/76/38/518847638.db2.gz OLXDKVMMPMSXRK-FQEVSTJZSA-N 0 0 401.388 3.458 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC(F)(F)F)cc1 ZINC000027824339 518957875 /nfs/dbraw/zinc/95/78/75/518957875.db2.gz AIWQTTAJIUMIJN-UHFFFAOYSA-N 0 0 400.378 3.302 50 30 HGEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 ZINC000024606210 519038441 /nfs/dbraw/zinc/03/84/41/519038441.db2.gz QWAWMIALBNVQLI-UHFFFAOYSA-N 0 0 406.529 3.352 50 30 HGEARN C=CCOc1ccccc1CN1CCN(CC(=O)Nc2cccc3nsnc32)CC1 ZINC000022923498 519069444 /nfs/dbraw/zinc/06/94/44/519069444.db2.gz YHASBBJKJRMJFG-UHFFFAOYSA-N 0 0 423.542 3.012 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000046017885 519079898 /nfs/dbraw/zinc/07/98/98/519079898.db2.gz HJIRZHPPPZJZIM-AWEZNQCLSA-N 0 0 415.515 3.328 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCC)c(OCC)c1 ZINC000046017881 519080314 /nfs/dbraw/zinc/08/03/14/519080314.db2.gz OYUWNHCASPBDTI-CQSZACIVSA-N 0 0 415.515 3.330 50 30 HGEARN CC(C)(C)c1noc(CCCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)n1 ZINC000032922204 519131227 /nfs/dbraw/zinc/13/12/27/519131227.db2.gz RQNXPYONUFARQG-UHFFFAOYSA-N 0 0 416.503 3.294 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(OC)c2)c1=O ZINC000034693871 519157620 /nfs/dbraw/zinc/15/76/20/519157620.db2.gz QUGNJRJWLCMUMC-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2cccc(Cl)c2)c1=O ZINC000034694369 519157719 /nfs/dbraw/zinc/15/77/19/519157719.db2.gz XKGKAWHSMMSTPE-UHFFFAOYSA-N 0 0 417.856 3.108 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2cccc(Cl)c2)c1=O ZINC000037279735 519158234 /nfs/dbraw/zinc/15/82/34/519158234.db2.gz BWEBBGMEKOGLIM-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(CN(C(=O)C(C)C)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031163 519178498 /nfs/dbraw/zinc/17/84/98/519178498.db2.gz HIRRPZNOWQIFPO-UHFFFAOYSA-N 0 0 403.548 3.436 50 30 HGEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NC(=O)NCC ZINC000009630754 519185420 /nfs/dbraw/zinc/18/54/20/519185420.db2.gz KDLYTRHDESOIPH-GFCCVEGCSA-N 0 0 423.926 3.023 50 30 HGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CSCc2cccnc2)nc1C ZINC000053796876 519197290 /nfs/dbraw/zinc/19/72/90/519197290.db2.gz GJESWEXFUKEPAX-UHFFFAOYSA-N 0 0 418.573 3.452 50 30 HGEARN C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944495 519204510 /nfs/dbraw/zinc/20/45/10/519204510.db2.gz JWKQBTMOZMDFDC-GFCCVEGCSA-N 0 0 419.576 3.255 50 30 HGEARN CCCCCCCC(=O)N1CCC(C(=O)NCCNC(=O)c2ccc(F)cc2)CC1 ZINC000102991919 519960769 /nfs/dbraw/zinc/96/07/69/519960769.db2.gz QKALFECGDKXOLZ-UHFFFAOYSA-N 0 0 419.541 3.271 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000033936433 520212449 /nfs/dbraw/zinc/21/24/49/520212449.db2.gz OQOZRMVFEHAYCX-LLSQANQASA-N 0 0 415.461 3.392 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1 ZINC000013127286 520328519 /nfs/dbraw/zinc/32/85/19/520328519.db2.gz JXSFFZFEASTRNN-HXUWFJFHSA-N 0 0 410.470 3.485 50 30 HGEARN CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1 ZINC000032898784 522230668 /nfs/dbraw/zinc/23/06/68/522230668.db2.gz WTPFUCPMTPANNB-OAHLLOKOSA-N 0 0 411.483 3.245 50 30 HGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000040488479 523179408 /nfs/dbraw/zinc/17/94/08/523179408.db2.gz ZJKQGFNLVORQJO-NHDPSOOVSA-N 0 0 420.878 3.060 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccs1 ZINC000239173928 523667627 /nfs/dbraw/zinc/66/76/27/523667627.db2.gz OXXABRSZRPTLBM-DJCROIMJSA-N 0 0 403.500 3.313 50 30 HGEARN COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4/N=C2\c3ccccc3NC2=O)cc1 ZINC000032095960 523883495 /nfs/dbraw/zinc/88/34/95/523883495.db2.gz MHBOPYNTNYKGAB-UHFFFAOYSA-N 0 0 416.525 3.161 50 30 HGEARN COC(=O)[C@H]1CCN2C(=O)N(c3ccc(NC(C)=O)cc3C(F)(F)F)C(=O)[C@@H]2C1 ZINC000328594891 523963671 /nfs/dbraw/zinc/96/36/71/523963671.db2.gz FQDBQYLVALQBOX-HZMBPMFUSA-N 0 0 413.352 3.034 50 30 HGEARN CN(C)/C=N/C(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000100256374 523969384 /nfs/dbraw/zinc/96/93/84/523969384.db2.gz RBVISBQJNBLTNS-LSFURLLWSA-N 0 0 419.812 3.317 50 30 HGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O ZINC000032666265 524033804 /nfs/dbraw/zinc/03/38/04/524033804.db2.gz KHGUGXCLQZZDCU-GLISRPLSSA-N 0 0 415.493 3.261 50 30 HGEARN COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000015894364 524532841 /nfs/dbraw/zinc/53/28/41/524532841.db2.gz GMYJLISUPBAUCB-XANXLALBSA-N 0 0 422.572 3.267 50 30 HGEARN Cc1ccc(Cl)c(OCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1 ZINC000032827917 524711720 /nfs/dbraw/zinc/71/17/20/524711720.db2.gz FCQUEFQUXSPARY-UHFFFAOYSA-N 0 0 423.904 3.416 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000019772496 525217726 /nfs/dbraw/zinc/21/77/26/525217726.db2.gz ZIKSLMBISIHCGH-QVKFZJNVSA-N 0 0 413.470 3.091 50 30 HGEARN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1C ZINC000040134735 525395528 /nfs/dbraw/zinc/39/55/28/525395528.db2.gz JUQLKBHTCXPXAD-BSYVCWPDSA-N 0 0 415.515 3.134 50 30 HGEARN Cc1c2c(cc3c1OCN([C@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1cccs1)O2 ZINC000054333108 525933269 /nfs/dbraw/zinc/93/32/69/525933269.db2.gz MLTIPHXHMBTTKL-RHUPODBASA-N 0 0 417.508 3.012 50 30 HGEARN Cc1ccc(C(=O)[C@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1C ZINC000054727958 526241085 /nfs/dbraw/zinc/24/10/85/526241085.db2.gz SNJSWGYOAUKDST-FQEVSTJZSA-N 0 0 401.470 3.211 50 30 HGEARN N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21 ZINC000034387010 526431167 /nfs/dbraw/zinc/43/11/67/526431167.db2.gz UUQAVRCMDBGQNW-QRVBRYPASA-N 0 0 419.282 3.461 50 30 HGEARN N#CCCN(C(=O)COC(=O)c1cccc(CN2CCCC2=O)c1)c1ccccc1F ZINC000022988651 526450609 /nfs/dbraw/zinc/45/06/09/526450609.db2.gz OSDNUORHYBXOEI-UHFFFAOYSA-N 0 0 423.444 3.052 50 30 HGEARN N#CCc1ccc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 ZINC000032739529 526483149 /nfs/dbraw/zinc/48/31/49/526483149.db2.gz TUFFADPJORJATI-UHFFFAOYSA-N 0 0 416.466 3.318 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000017027745 526605602 /nfs/dbraw/zinc/60/56/02/526605602.db2.gz ZKKLYLPCAPQSAP-BZHIBMDNSA-N 0 0 418.515 3.060 50 30 HGEARN N#Cc1ccc(N2CCC(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)CC2)nc1 ZINC000032879904 526641398 /nfs/dbraw/zinc/64/13/98/526641398.db2.gz CDTIEWDDZFXNDG-UHFFFAOYSA-N 0 0 421.482 3.189 50 30 HGEARN O=C(COc1cccc(F)c1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000007795560 526977302 /nfs/dbraw/zinc/97/73/02/526977302.db2.gz WJKNTIAESDVMKN-UHFFFAOYSA-N 0 0 419.478 3.094 50 30 HGEARN O=C(CSCc1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035539873 527026231 /nfs/dbraw/zinc/02/62/31/527026231.db2.gz GIPIWROAEBQQAA-UHFFFAOYSA-N 0 0 403.529 3.029 50 30 HGEARN O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1n[nH]c(C(F)(F)F)n1 ZINC000026253391 527460543 /nfs/dbraw/zinc/46/05/43/527460543.db2.gz LZLPATZJEKXHOX-UHFFFAOYSA-N 0 0 412.397 3.152 50 30 HGEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl ZINC000000726071 557073033 /nfs/dbraw/zinc/07/30/33/557073033.db2.gz OAEMTPMHNIKXDT-ULXPUUBXSA-N 0 0 412.881 3.067 50 30 HGEARN CCCc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000000795137 557082835 /nfs/dbraw/zinc/08/28/35/557082835.db2.gz PNXJUYYSXVYDFP-GOSISDBHSA-N 0 0 413.477 3.202 50 30 HGEARN COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000000852728 557101605 /nfs/dbraw/zinc/10/16/05/557101605.db2.gz PENPNERYCSETMP-QQNJPBSNSA-N 0 0 409.441 3.445 50 30 HGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000001168045 557222444 /nfs/dbraw/zinc/22/24/44/557222444.db2.gz RSBMGKIXOCWGII-OAHLLOKOSA-N 0 0 418.203 3.241 50 30 HGEARN CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC ZINC000002110663 557315028 /nfs/dbraw/zinc/31/50/28/557315028.db2.gz RKGKBYSTWVLMMN-KGENOOAVSA-N 0 0 419.503 3.145 50 30 HGEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc21 ZINC000002255870 557331819 /nfs/dbraw/zinc/33/18/19/557331819.db2.gz JYDZORBNKIDBIS-VULFUBBASA-N 0 0 401.474 3.364 50 30 HGEARN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O ZINC000004679365 557580330 /nfs/dbraw/zinc/58/03/30/557580330.db2.gz MENMBGMHWIVGAA-LDADJPATSA-N 0 0 408.454 3.231 50 30 HGEARN COC(=O)c1ccc(C(=O)OC)c(NC(C)=C2C(=O)CC(c3ccco3)CC2=O)c1 ZINC000004741327 557590857 /nfs/dbraw/zinc/59/08/57/557590857.db2.gz ZLYPLVXQDQJGNO-UHFFFAOYSA-N 0 0 411.410 3.255 50 30 HGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000005446311 557654212 /nfs/dbraw/zinc/65/42/12/557654212.db2.gz MGJLKGHTFNSXNB-KRWDZBQOSA-N 0 0 416.271 3.328 50 30 HGEARN O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccnn1C(F)F ZINC000002777520 557761117 /nfs/dbraw/zinc/76/11/17/557761117.db2.gz HAVDSMZEOKSOFL-UHFFFAOYSA-N 0 0 407.249 3.471 50 30 HGEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000008845218 557811981 /nfs/dbraw/zinc/81/19/81/557811981.db2.gz GZHLUJBHADYLJP-FQEVSTJZSA-N 0 0 418.405 3.224 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccnc3)C2)cc1OC ZINC000009016054 557819683 /nfs/dbraw/zinc/81/96/83/557819683.db2.gz UWJKVRCAZMIDFY-VFNWGFHPSA-N 0 0 403.442 3.106 50 30 HGEARN N#Cc1ccsc1NC(=O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022804697 557825149 /nfs/dbraw/zinc/82/51/49/557825149.db2.gz FNCQDNPWWNYTGB-UHFFFAOYSA-N 0 0 408.449 3.395 50 30 HGEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1 ZINC000009356384 557838792 /nfs/dbraw/zinc/83/87/92/557838792.db2.gz SLLNQSLHRLPHFJ-LJQANCHMSA-N 0 0 421.545 3.422 50 30 HGEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1 ZINC000009356386 557839010 /nfs/dbraw/zinc/83/90/10/557839010.db2.gz IGBRISCDWCJUJA-OAHLLOKOSA-N 0 0 407.518 3.032 50 30 HGEARN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000019772494 558280366 /nfs/dbraw/zinc/28/03/66/558280366.db2.gz ZIKSLMBISIHCGH-BTYIYWSLSA-N 0 0 413.470 3.091 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000019774720 558280858 /nfs/dbraw/zinc/28/08/58/558280858.db2.gz YWZMCZWSMRZVPT-GOSISDBHSA-N 0 0 401.459 3.186 50 30 HGEARN N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)cc1 ZINC000019862728 558298561 /nfs/dbraw/zinc/29/85/61/558298561.db2.gz SDOVYCIYLMSREC-SFHVURJKSA-N 0 0 415.490 3.072 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)c(C)s1 ZINC000019931988 558310491 /nfs/dbraw/zinc/31/04/91/558310491.db2.gz ZMAZWQSSUYXVAW-NRFANRHFSA-N 0 0 416.543 3.030 50 30 HGEARN COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)c1 ZINC000004384716 558483965 /nfs/dbraw/zinc/48/39/65/558483965.db2.gz AMEORNFDFSFAPY-FQEVSTJZSA-N 0 0 416.441 3.095 50 30 HGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 ZINC000013123431 558517895 /nfs/dbraw/zinc/51/78/95/558517895.db2.gz NRJXBYNNCBGZQJ-JOTOCRJQSA-N 0 0 409.438 3.360 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1 ZINC000013127311 558519062 /nfs/dbraw/zinc/51/90/62/558519062.db2.gz KKEJLEBUYISRRH-HXUWFJFHSA-N 0 0 408.454 3.261 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1 ZINC000013127288 558519109 /nfs/dbraw/zinc/51/91/09/558519109.db2.gz JXSFFZFEASTRNN-FQEVSTJZSA-N 0 0 410.470 3.485 50 30 HGEARN O=c1/c(=C\c2cccc(F)c2)sc2n1[C@@H](c1ccccc1)C1=C(CCCC1=O)N=2 ZINC000013139674 558521683 /nfs/dbraw/zinc/52/16/83/558521683.db2.gz VJEORZVLQFOBMC-YMFQVDJJSA-N 0 0 404.466 3.107 50 30 HGEARN CC(=O)/N=C1/NC(=O)/C(=C/c2cc(Cl)cc(Br)c2OC(C)=O)S1 ZINC000013895877 558600273 /nfs/dbraw/zinc/60/02/73/558600273.db2.gz YRPHLQBMQSLKMG-WCIBSUBMSA-N 0 0 417.668 3.134 50 30 HGEARN C[C@H]1Oc2c(cccc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)[C@@H]1C ZINC000014116683 558621693 /nfs/dbraw/zinc/62/16/93/558621693.db2.gz ZCYSZGHOUBRBAI-ZIAGYGMSSA-N 0 0 413.499 3.294 50 30 HGEARN COc1cccc(C(=O)N=C(NCCc2ccc(OC)c(OC)c2)OC(C)C)c1 ZINC000004512390 558625717 /nfs/dbraw/zinc/62/57/17/558625717.db2.gz RXSKLRBQMWBAHR-UHFFFAOYSA-N 0 0 400.475 3.466 50 30 HGEARN C#CCN(CC#CC)CC(=O)NC[C@@H](c1c[nH]c2ccccc21)c1ccc(OC)cc1 ZINC000072305199 558757896 /nfs/dbraw/zinc/75/78/96/558757896.db2.gz MBBPDAKNVHGOAA-HSZRJFAPSA-N 0 0 413.521 3.383 50 30 HGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C)cc2C)cc1OC ZINC000017089904 558818446 /nfs/dbraw/zinc/81/84/46/558818446.db2.gz LWHCLASAZGDNPM-UUYOSTAYSA-N 0 0 414.487 3.023 50 30 HGEARN N#Cc1c2c(c(N3CCCCC3)nc1N1CCOCC1)CN(Cc1ccccc1)CC2 ZINC000013510429 558835152 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HGEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000102928964 560834676 /nfs/dbraw/zinc/83/46/76/560834676.db2.gz OFGHSPHECQFOHL-UZRPUMSXSA-N 0 0 415.467 3.063 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1OC ZINC000102929368 560834848 /nfs/dbraw/zinc/83/48/48/560834848.db2.gz AWZUOQMWEOISPA-NHFXJNLRSA-N 0 0 420.421 3.314 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102933285 560835619 /nfs/dbraw/zinc/83/56/19/560835619.db2.gz CVVITORYHGNLDO-YDJIHCHBSA-N 0 0 411.454 3.080 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1 ZINC000103954783 560846016 /nfs/dbraw/zinc/84/60/16/560846016.db2.gz IXRCIXMGTBZZDE-JBCNATCCSA-N 0 0 424.497 3.493 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000104188728 560849255 /nfs/dbraw/zinc/84/92/55/560849255.db2.gz NQXYBNXIKQCXPZ-LFVOPCPISA-N 0 0 422.872 3.444 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000104204534 560849762 /nfs/dbraw/zinc/84/97/62/560849762.db2.gz BFMINWCCNKOZCS-YDJIHCHBSA-N 0 0 411.454 3.167 50 30 HGEARN Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(-c2n[nH]c(C3CC3)n2)c1 ZINC000047421276 560886848 /nfs/dbraw/zinc/88/68/48/560886848.db2.gz NKLXCBNHKRXDKT-UHFFFAOYSA-N 0 0 416.485 3.406 50 30 HGEARN CC(=O)Nc1cccc(C(=O)N/C(=N/c2cccc(F)c2)NCc2ccncc2)c1 ZINC000045940694 568421996 /nfs/dbraw/zinc/42/19/96/568421996.db2.gz BNDZSHJQTRRUAQ-UHFFFAOYSA-N 0 0 405.433 3.386 50 30 HGEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)cc2)ccc1C ZINC000046132136 568428217 /nfs/dbraw/zinc/42/82/17/568428217.db2.gz PEAYIDJDKPVTJC-IBGZPJMESA-N 0 0 412.465 3.469 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCc1ccccn1 ZINC000046126057 568428628 /nfs/dbraw/zinc/42/86/28/568428628.db2.gz WCFLJOYYYWTCCP-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NC[C@@H]2CCCO2)c1 ZINC000046129555 568429105 /nfs/dbraw/zinc/42/91/05/568429105.db2.gz ZQYJEOBEAWSQKA-FQEVSTJZSA-N 0 0 410.474 3.031 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2C)cc1 ZINC000046131660 568429441 /nfs/dbraw/zinc/42/94/41/568429441.db2.gz SVKRCJJRBNCFMD-IBGZPJMESA-N 0 0 409.486 3.467 50 30 HGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Cl)c2C)cc1 ZINC000046133936 568429689 /nfs/dbraw/zinc/42/96/89/568429689.db2.gz DJFKBUPJTYIIKY-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)ccc2C)cc1 ZINC000046134057 568429748 /nfs/dbraw/zinc/42/97/48/568429748.db2.gz UTIPSLZFKMMFKH-UHFFFAOYSA-N 0 0 408.546 3.396 50 30 HGEARN COc1cc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@H]2CCCO2)cc(OC)c1 ZINC000046132452 568430149 /nfs/dbraw/zinc/43/01/49/568430149.db2.gz UFCPKOQHMDELOZ-OAHLLOKOSA-N 0 0 419.428 3.359 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@@H]2CCCO2)cc1OC ZINC000046132355 568430245 /nfs/dbraw/zinc/43/02/45/568430245.db2.gz WQDIKVZQNYBECG-KRWDZBQOSA-N 0 0 401.438 3.220 50 30 HGEARN O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cccc(C#Cc2cccs2)c1 ZINC000048278850 568435704 /nfs/dbraw/zinc/43/57/04/568435704.db2.gz MDTLEVSKVNDSCK-UHFFFAOYSA-N 0 0 421.526 3.054 50 30 HGEARN COc1cc2c(cc1/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1)O[C@H](C)C2 ZINC000006606568 568456414 /nfs/dbraw/zinc/45/64/14/568456414.db2.gz WKMDPUAOJUVVCG-SBJJXXPASA-N 0 0 406.438 3.280 50 30 HGEARN Cc1noc(C)c1COc1cccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 ZINC000022898353 568500349 /nfs/dbraw/zinc/50/03/49/568500349.db2.gz LAKGCWYOTPFZES-UHFFFAOYSA-N 0 0 417.469 3.100 50 30 HGEARN COc1ccc(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])c1 ZINC000020111850 568588759 /nfs/dbraw/zinc/58/87/59/568588759.db2.gz MEQCWZDHMLUXBP-CXJVOSNZSA-N 0 0 414.458 3.239 50 30 biogenic HGEARN CCOc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000020113741 568589275 /nfs/dbraw/zinc/58/92/75/568589275.db2.gz GXOJLZMYHAATTJ-SFHVURJKSA-N 0 0 423.465 3.247 50 30 biogenic HGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccccc1 ZINC000020310170 568598439 /nfs/dbraw/zinc/59/84/39/568598439.db2.gz NHFPDVZOGVKTTQ-NRFANRHFSA-N 0 0 424.497 3.321 50 30 HGEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000020445117 568608357 /nfs/dbraw/zinc/60/83/57/568608357.db2.gz UWEITVPQZIGGIL-VMKWEQHSSA-N 0 0 404.916 3.127 50 30 HGEARN N/C(COc1c(Br)cc(Br)cc1Br)=N\O ZINC000020518959 568625653 /nfs/dbraw/zinc/62/56/53/568625653.db2.gz KZDTXJCELCWADG-UHFFFAOYSA-N 0 0 402.868 3.099 50 30 HGEARN COc1ccc(CCc2nnc(NC(=O)[C@H](C)N3Cc4ccccc4C3=O)[nH]2)cc1 ZINC000095479043 568632113 /nfs/dbraw/zinc/63/21/13/568632113.db2.gz RBPJGNVUEODOEY-AWEZNQCLSA-N 0 0 405.458 3.231 50 30 HGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)CCSc1ccccn1 ZINC000095964736 568670849 /nfs/dbraw/zinc/67/08/49/568670849.db2.gz XIHDXTMJMPIXNQ-UHFFFAOYSA-N 0 0 424.505 3.091 50 30 HGEARN COc1ccc(C(=O)Nc2c[nH]nc2[C@@H]2CCCN(c3ccc(C#N)cn3)C2)cc1 ZINC000095999582 568680467 /nfs/dbraw/zinc/68/04/67/568680467.db2.gz BQBALLRUAIKUNY-QGZVFWFLSA-N 0 0 402.458 3.321 50 30 HGEARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1cccc(C#N)c1 ZINC000021224737 568683698 /nfs/dbraw/zinc/68/36/98/568683698.db2.gz JRNBKRFRBFRSDF-UHFFFAOYSA-N 0 0 411.405 3.226 50 30 HGEARN CCCCCCCn1c(CN2CCCC[C@H]2CC)nc2c1c(=O)n(C)c(=O)n2C ZINC000096019733 568685779 /nfs/dbraw/zinc/68/57/79/568685779.db2.gz UBYVFNKEAOGKED-QGZVFWFLSA-N 0 0 403.571 3.169 50 30 HGEARN O=C1/C(=C\c2ccc3c(c2)CCO3)CS(=O)(=O)C/C1=C/c1ccc2c(c1)CCO2 ZINC000096055510 568687177 /nfs/dbraw/zinc/68/71/77/568687177.db2.gz CANPMUJTNMTYEZ-YZLQMOBTSA-N 0 0 408.475 3.021 50 30 HGEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)o2)c1 ZINC000021523620 568708936 /nfs/dbraw/zinc/70/89/36/568708936.db2.gz VYXUGASAHGNXNL-UHFFFAOYSA-N 0 0 408.458 3.438 50 30 HGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1ccc2ncsc2c1 ZINC000025160932 568757067 /nfs/dbraw/zinc/75/70/67/568757067.db2.gz NAWSDWGFSDVONB-UHFFFAOYSA-N 0 0 420.473 3.438 50 30 HGEARN CCOc1c(Br)cc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)cc1OC ZINC000000959406 568758298 /nfs/dbraw/zinc/75/82/98/568758298.db2.gz QVDKZOCPXPNCQB-HNNXBMFYSA-N 0 0 407.268 3.326 50 30 HGEARN C#CCOc1ccc(/C=C2/C(C)=NN(c3nc(C)c(C(=O)OCC)s3)C2=O)cc1 ZINC000096562351 568760233 /nfs/dbraw/zinc/76/02/33/568760233.db2.gz AMSNTLQNEHZERE-ATVHPVEESA-N 0 0 409.467 3.446 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)ccc1O ZINC000002481506 568774816 /nfs/dbraw/zinc/77/48/16/568774816.db2.gz XRFFVTCEPQHSQI-GOSISDBHSA-N 0 0 417.845 3.015 50 30 HGEARN CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2Cl)cc1 ZINC000028142089 568780926 /nfs/dbraw/zinc/78/09/26/568780926.db2.gz DTEMMMQKGFVRRG-UHFFFAOYSA-N 0 0 421.906 3.258 50 30 HGEARN CC(NCCCNC(C)=C1C(=O)c2ccccc2C1=O)=C1C(=O)c2ccccc2C1=O ZINC000002543476 568781781 /nfs/dbraw/zinc/78/17/81/568781781.db2.gz HMHCWBKILQFDRG-UHFFFAOYSA-N 0 0 414.461 3.262 50 30 HGEARN N#Cc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1 ZINC000002627411 568789611 /nfs/dbraw/zinc/78/96/11/568789611.db2.gz DWOUWKNQETWXDA-JOCHJYFZSA-N 0 0 417.490 3.313 50 30 HGEARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C2=O ZINC000002663185 568799602 /nfs/dbraw/zinc/79/96/02/568799602.db2.gz OMZVQJSWUUBMQU-ODXCJYRJSA-N 0 0 402.882 3.287 50 30 HGEARN N#CCSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3cccs3)C(=O)N21 ZINC000002967428 568831212 /nfs/dbraw/zinc/83/12/12/568831212.db2.gz DYGVFAHNSNFLDS-MRXNPFEDSA-N 0 0 423.523 3.060 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000005988151 568834388 /nfs/dbraw/zinc/83/43/88/568834388.db2.gz OGJUXLCXCHQMNM-LJQANCHMSA-N 0 0 417.421 3.277 50 30 HGEARN N#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1 ZINC000003234485 568865351 /nfs/dbraw/zinc/86/53/51/568865351.db2.gz JKUIGTQYMKTEDW-UHFFFAOYSA-N 0 0 401.260 3.482 50 30 HGEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(I)cc1 ZINC000003295965 568874886 /nfs/dbraw/zinc/87/48/86/568874886.db2.gz PEGUYLKFWKEDNR-UHFFFAOYSA-N 0 0 412.208 3.020 50 30 HGEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1Br ZINC000003356706 568886939 /nfs/dbraw/zinc/88/69/39/568886939.db2.gz ZFTWMJHRJKDXSR-ZDUSSCGKSA-N 0 0 415.291 3.218 50 30 HGEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1cccc(S(C)(=O)=O)c1 ZINC000003409475 568897658 /nfs/dbraw/zinc/89/76/58/568897658.db2.gz HAWVZKMBHZHTNK-DEDYPNTBSA-N 0 0 413.495 3.128 50 30 HGEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnn3C)CC(=O)O4)C2=O)cc1 ZINC000217631911 568900719 /nfs/dbraw/zinc/90/07/19/568900719.db2.gz MDZYKXQSNWTABU-VXIUPONVSA-N 0 0 402.406 3.486 50 30 biogenic HGEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N ZINC000003442619 568904079 /nfs/dbraw/zinc/90/40/79/568904079.db2.gz HGPYFYXLZQSJMF-UHFFFAOYSA-N 0 0 407.499 3.311 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1OC(F)F ZINC000012749411 568937172 /nfs/dbraw/zinc/93/71/72/568937172.db2.gz OLHIEYDGARPPHN-UHFFFAOYSA-N 0 0 409.414 3.011 50 30 HGEARN CCOC(=O)N[C@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F ZINC000004208173 568951738 /nfs/dbraw/zinc/95/17/38/568951738.db2.gz XUNZOWJMLQRAFS-MRXNPFEDSA-N 0 0 419.425 3.478 50 30 HGEARN C=CCNc1nc([C@]2(C)C[C@]3(C[C@@H](COCCC(C)C)OC3=O)C(=O)O2)cs1 ZINC000004229254 568952938 /nfs/dbraw/zinc/95/29/38/568952938.db2.gz ZODBUEYXUFSRTI-GKCIPKSASA-N 0 0 408.520 3.268 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1 ZINC000004419116 568963660 /nfs/dbraw/zinc/96/36/60/568963660.db2.gz YEGPJHKHDIMQHW-KRWDZBQOSA-N 0 0 421.497 3.383 50 30 HGEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)Nc2nnnn21 ZINC000001438450 568965175 /nfs/dbraw/zinc/96/51/75/568965175.db2.gz NZEKHWLAMFRXCW-MRXNPFEDSA-N 0 0 409.833 3.069 50 30 HGEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1C ZINC000008131166 568975259 /nfs/dbraw/zinc/97/52/59/568975259.db2.gz LBWRAUKJJWASNN-FQEVSTJZSA-N 0 0 404.470 3.118 50 30 HGEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1OC ZINC000008739192 568983446 /nfs/dbraw/zinc/98/34/46/568983446.db2.gz IXOADLRRXGZYEG-INIZCTEOSA-N 0 0 403.438 3.484 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000001464346 568989756 /nfs/dbraw/zinc/98/97/56/568989756.db2.gz OPQVAMNUXUEJPT-OAQYLSRUSA-N 0 0 424.472 3.126 50 30 HGEARN C=CCOc1cccc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)c1 ZINC000011767712 568992481 /nfs/dbraw/zinc/99/24/81/568992481.db2.gz IUKQKZCOTCIGTF-INIZCTEOSA-N 0 0 420.556 3.144 50 30 HGEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)NC1=S ZINC000012343706 568994961 /nfs/dbraw/zinc/99/49/61/568994961.db2.gz SCTAJSLLQREWAF-LCYFTJDESA-N 0 0 417.830 3.321 50 30 HGEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O ZINC000013030018 568998032 /nfs/dbraw/zinc/99/80/32/568998032.db2.gz PTJNAAJWEGQLLN-HXUWFJFHSA-N 0 0 419.453 3.008 50 30 HGEARN C=CCSc1nn(CC(=O)OCC)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 ZINC000015839567 569005081 /nfs/dbraw/zinc/00/50/81/569005081.db2.gz ONRHCBHTAYBTTG-UHFFFAOYSA-N 0 0 424.526 3.233 50 30 HGEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000016224864 569005304 /nfs/dbraw/zinc/00/53/04/569005304.db2.gz JIYBICNVSXOHFV-CYBMUJFWSA-N 0 0 410.417 3.108 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccnc1 ZINC000000974270 569006167 /nfs/dbraw/zinc/00/61/67/569006167.db2.gz NBKQCXLOLKORSC-UHFFFAOYSA-N 0 0 409.471 3.044 50 30 HGEARN C=CCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000002064856 569006925 /nfs/dbraw/zinc/00/69/25/569006925.db2.gz HEJPVSHYAACFDJ-UHFFFAOYSA-N 0 0 423.332 3.255 50 30 HGEARN C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000012823436 569007083 /nfs/dbraw/zinc/00/70/83/569007083.db2.gz SOWPSKACCHINCM-OAHLLOKOSA-N 0 0 404.388 3.488 50 30 HGEARN C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2ccccc2F)CC1 ZINC000019867287 569018528 /nfs/dbraw/zinc/01/85/28/569018528.db2.gz VDZODWPHQACWMC-IBGZPJMESA-N 0 0 400.494 3.125 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000015894447 569019947 /nfs/dbraw/zinc/01/99/47/569019947.db2.gz RBHYFNVYFYPUCN-FWRKBDRZSA-N 0 0 418.515 3.060 50 30 HGEARN COc1cc(C#N)cc(I)c1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016195105 569029732 /nfs/dbraw/zinc/02/97/32/569029732.db2.gz ZHNJKKSRRVKEFC-UHFFFAOYSA-N 0 0 424.150 3.299 50 30 HGEARN N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 ZINC000575611985 569032546 /nfs/dbraw/zinc/03/25/46/569032546.db2.gz HVXHMPFLIMBFQI-CQSZACIVSA-N 0 0 412.298 3.492 50 30 HGEARN CCOC(=O)c1c(N)n(CC/N=C/c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000102930558 569042222 /nfs/dbraw/zinc/04/22/22/569042222.db2.gz CTNWNWKYRROZEP-AFUMVMLFSA-N 0 0 417.469 3.471 50 30 HGEARN CC(C)Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006376063 569045375 /nfs/dbraw/zinc/04/53/75/569045375.db2.gz WTIUGOIHURPCRH-QGZVFWFLSA-N 0 0 413.543 3.465 50 30 HGEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000006362256 569045931 /nfs/dbraw/zinc/04/59/31/569045931.db2.gz SXNVEMWNDZBZHS-UHFFFAOYSA-N 0 0 405.454 3.226 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F ZINC000006411923 569046856 /nfs/dbraw/zinc/04/68/56/569046856.db2.gz ZMHGXMOWYLUALS-ZUOKHONESA-N 0 0 411.429 3.374 50 30 HGEARN C#CCn1c2ccccc2sc1=NC(=O)CSCC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000100825526 569050267 /nfs/dbraw/zinc/05/02/67/569050267.db2.gz YNRZAVOFRIUXOV-QRULDUIQSA-N 0 0 415.584 3.001 50 30 HGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3-c3ccccc3)sc2C1 ZINC000001895122 569057071 /nfs/dbraw/zinc/05/70/71/569057071.db2.gz NJVFXYQPLJPKGY-LBPRGKRZSA-N 0 0 410.528 3.451 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000006658479 569083400 /nfs/dbraw/zinc/08/34/00/569083400.db2.gz UIZUPRXMCDMDHA-WWTZIWLLSA-N 0 0 407.344 3.251 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000006659432 569083734 /nfs/dbraw/zinc/08/37/34/569083734.db2.gz ZUXJUTYZEGQEER-HTSCIXTASA-N 0 0 406.573 3.254 50 30 HGEARN C=CCNC(=O)CN1c2nnnn2[C@H](c2ccc(Cl)cc2)C=C1c1ccccc1 ZINC000064793684 569096112 /nfs/dbraw/zinc/09/61/12/569096112.db2.gz NEGHXGAFRGAXEZ-IBGZPJMESA-N 0 0 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CCOc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1OC ZINC000004491376 558609519 /nfs/dbraw/zinc/60/95/19/558609519.db2.gz MNPUDACPCFIQNL-BUVRLJJBSA-N 0 0 421.505 3.403 50 30 HGEARN CCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CC)n2cnnc2S1 ZINC000004518277 558642053 /nfs/dbraw/zinc/64/20/53/558642053.db2.gz ZTKJHQOBPLBNBZ-UHFFFAOYSA-N 0 0 407.293 3.369 50 30 HGEARN N#Cc1ccccc1COc1cccc(C(=O)N2CCCC[C@H]2CN2CCOCC2)c1 ZINC000072277580 558703773 /nfs/dbraw/zinc/70/37/73/558703773.db2.gz BRJHJZVUWXKITN-QHCPKHFHSA-N 0 0 419.525 3.464 50 30 HGEARN C[C@@H]1CCCC[C@H]1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000015396055 558737709 /nfs/dbraw/zinc/73/77/09/558737709.db2.gz CRGBQEFEJRYLLU-DYESRHJHSA-N 0 0 411.527 3.448 50 30 HGEARN C#CCN(CC#CC)CC(=O)NC[C@H](c1c[nH]c2ccccc21)c1ccc(OC)cc1 ZINC000072305198 558757899 /nfs/dbraw/zinc/75/78/99/558757899.db2.gz MBBPDAKNVHGOAA-QHCPKHFHSA-N 0 0 413.521 3.383 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)C1CC1 ZINC000015894440 558761100 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/nfs/dbraw/zinc/03/58/32/559035832.db2.gz PFMPXXVALRHXMG-UHFFFAOYSA-N 0 0 408.483 3.268 50 30 HGEARN Cc1cc(C)n(N2C(=O)C[C@@H](c3ccc(F)cc3)C3=C2CCCC3=O)c(=O)c1C#N ZINC000004770223 559055592 /nfs/dbraw/zinc/05/55/92/559055592.db2.gz MLLCTGKBJCTJSU-KRWDZBQOSA-N 0 0 405.429 3.135 50 30 HGEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000011400102 559070170 /nfs/dbraw/zinc/07/01/70/559070170.db2.gz LZQZFYROXVTFSC-MRXNPFEDSA-N 0 0 413.499 3.139 50 30 HGEARN C[C@H](Oc1ccccc1C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000011400099 559070199 /nfs/dbraw/zinc/07/01/99/559070199.db2.gz LZQZFYROXVTFSC-INIZCTEOSA-N 0 0 413.499 3.139 50 30 HGEARN CN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000095393637 559081004 /nfs/dbraw/zinc/08/10/04/559081004.db2.gz JLEXTZGYTDNZBY-INIZCTEOSA-N 0 0 417.874 3.341 50 30 HGEARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C#N)cc2)c1 ZINC000014085372 559149292 /nfs/dbraw/zinc/14/92/92/559149292.db2.gz SMESVXNNUIYBNF-UHFFFAOYSA-N 0 0 421.906 3.260 50 30 HGEARN N#Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1 ZINC000098211479 559172999 /nfs/dbraw/zinc/17/29/99/559172999.db2.gz KXVIEMRKWVGONH-UHFFFAOYSA-N 0 0 413.393 3.444 50 30 HGEARN COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)c(OC)c1 ZINC000004877777 559195621 /nfs/dbraw/zinc/19/56/21/559195621.db2.gz RMJGCSLODKEFKZ-UHFFFAOYSA-N 0 0 413.433 3.090 50 30 HGEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000004973851 559221433 /nfs/dbraw/zinc/22/14/33/559221433.db2.gz FGRKODYQSHCAPA-QGZVFWFLSA-N 0 0 413.301 3.000 50 30 HGEARN N#Cc1c(NC(=O)CN2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCCCC2 ZINC000100575560 559230852 /nfs/dbraw/zinc/23/08/52/559230852.db2.gz RYECMPYBDOLJHA-ZIAGYGMSSA-N 0 0 417.918 3.345 50 30 HGEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc21 ZINC000005100328 559244924 /nfs/dbraw/zinc/24/49/24/559244924.db2.gz LEEROKZETNAPFX-VULFUBBASA-N 0 0 414.469 3.363 50 30 HGEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2F)cc1 ZINC000011914357 559267509 /nfs/dbraw/zinc/26/75/09/559267509.db2.gz IJLHABDTVZMUNY-FQEVSTJZSA-N 0 0 413.445 3.431 50 30 HGEARN Cc1nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C#N)c(C)c1C ZINC000005172625 559287887 /nfs/dbraw/zinc/28/78/87/559287887.db2.gz CSRVJWUMWYENRI-UHFFFAOYSA-N 0 0 417.556 3.192 50 30 HGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000005196505 559291786 /nfs/dbraw/zinc/29/17/86/559291786.db2.gz ZRCJIBBFNRIWHA-SDJGWGIBSA-N 0 0 406.451 3.107 50 30 HGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000005196518 559291805 /nfs/dbraw/zinc/29/18/05/559291805.db2.gz ZRCJIBBFNRIWHA-DEVJVQBNSA-N 0 0 406.451 3.107 50 30 HGEARN N#CCSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1Cc1ccccc1 ZINC000002504266 560559983 /nfs/dbraw/zinc/55/99/83/560559983.db2.gz PGZPZHXOMKOLJY-UHFFFAOYSA-N 0 0 404.495 3.296 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005307181 560563532 /nfs/dbraw/zinc/56/35/32/560563532.db2.gz PTIMZGIUDIRISO-BZHIBMDNSA-N 0 0 424.563 3.393 50 30 HGEARN COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1 ZINC000061960883 560564114 /nfs/dbraw/zinc/56/41/14/560564114.db2.gz XVRHLVRBGIFJOU-MBOBHEEDSA-N 0 0 413.455 3.014 50 30 HGEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1O ZINC000005335769 560566917 /nfs/dbraw/zinc/56/69/17/560566917.db2.gz MVVRWSRRCJPUAG-DUXPYHPUSA-N 0 0 404.216 3.390 50 30 HGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005322899 560568573 /nfs/dbraw/zinc/56/85/73/560568573.db2.gz OJEXABLRYPURKZ-DQBSXFRDSA-N 0 0 414.552 3.311 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005370316 560572877 /nfs/dbraw/zinc/57/28/77/560572877.db2.gz BFGVLEXRZHPPRL-WFDFJMSYSA-N 0 0 407.344 3.251 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005370312 560572896 /nfs/dbraw/zinc/57/28/96/560572896.db2.gz BFGVLEXRZHPPRL-WWTZIWLLSA-N 0 0 407.344 3.251 50 30 HGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000005445209 560588049 /nfs/dbraw/zinc/58/80/49/560588049.db2.gz QQTFBAXCAVVIPI-GHNGSUTGSA-N 0 0 402.853 3.462 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000005483296 560596432 /nfs/dbraw/zinc/59/64/32/560596432.db2.gz RBMKVTBHKNUHSS-AWEZNQCLSA-N 0 0 403.188 3.223 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)OCc3nc(-c4ccccc4C)no3)cc2C1=O ZINC000005569460 560616603 /nfs/dbraw/zinc/61/66/03/560616603.db2.gz IGPMUCBZJLFGFI-UHFFFAOYSA-N 0 0 403.394 3.184 50 30 HGEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(F)cc2)S1 ZINC000005612554 560630808 /nfs/dbraw/zinc/63/08/08/560630808.db2.gz MXHDVONMCIJKFB-KZKMUKRCSA-N 0 0 414.462 3.175 50 30 HGEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000017858933 560729608 /nfs/dbraw/zinc/72/96/08/560729608.db2.gz ZVNLVWZPXSDVTD-VFOOBRQFSA-N 0 0 401.419 3.145 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc2c(c1)OCO2 ZINC000004736415 560736291 /nfs/dbraw/zinc/73/62/91/560736291.db2.gz BIABYJHETHJFDH-UHFFFAOYSA-N 0 0 401.473 3.047 50 30 HGEARN C#CCn1c2ccccc2sc1=NC(=O)CSCC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000100825523 560759337 /nfs/dbraw/zinc/75/93/37/560759337.db2.gz YNRZAVOFRIUXOV-MVFCNCFGSA-N 0 0 415.584 3.001 50 30 HGEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909959 560762593 /nfs/dbraw/zinc/76/25/93/560762593.db2.gz PBNJOUYUVXYGLI-DQRAZIAOSA-N 0 0 412.467 3.112 50 30 HGEARN Cc1[n-]n(-c2ccccc2)c(=O)c1C(C#N)(C#N)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100998458 560766273 /nfs/dbraw/zinc/76/62/73/560766273.db2.gz RJGPKMSLXOTRIZ-PMACEKPBSA-N 0 0 410.437 3.098 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1 ZINC000018038277 560773475 /nfs/dbraw/zinc/77/34/75/560773475.db2.gz LPPFMCMQFRAXMS-WWTZIWLLSA-N 0 0 405.328 3.005 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccccc3)C2)cc1OC ZINC000018198911 560783649 /nfs/dbraw/zinc/78/36/49/560783649.db2.gz NELNQQDXELSOAU-BTYIYWSLSA-N 0 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O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102532436 560813521 /nfs/dbraw/zinc/81/35/21/560813521.db2.gz NLCYAKRNROQMCU-SELCWUDQSA-N 0 0 405.366 3.205 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1 ZINC000102538791 560814037 /nfs/dbraw/zinc/81/40/37/560814037.db2.gz FXDZXAXRWZOJOA-NHFXJNLRSA-N 0 0 401.422 3.107 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F ZINC000102646941 560818802 /nfs/dbraw/zinc/81/88/02/560818802.db2.gz GHAFSSMBKVSFTH-BIKSHUFOSA-N 0 0 411.429 3.217 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)s1 ZINC000102752316 560825639 /nfs/dbraw/zinc/82/56/39/560825639.db2.gz XGSDRRRZVRWWOM-UYTDBDHRSA-N 0 0 412.471 3.061 50 30 HGEARN COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1OC ZINC000102803055 560826467 /nfs/dbraw/zinc/82/64/67/560826467.db2.gz XVCUPLSEKKNKKH-UYTDBDHRSA-N 0 0 418.243 3.176 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000102801228 560828661 /nfs/dbraw/zinc/82/86/61/560828661.db2.gz QACOLBPSUBAUKV-UGYXAWDVSA-N 0 0 423.465 3.305 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102875419 560830536 /nfs/dbraw/zinc/83/05/36/560830536.db2.gz UDRBKOWMCIBDLR-HVESIFNPSA-N 0 0 416.817 3.052 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000102869940 560832802 /nfs/dbraw/zinc/83/28/02/560832802.db2.gz NOYODMYIXVTPMD-NHFXJNLRSA-N 0 0 410.470 3.327 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(O)c2)cc1 ZINC000102935244 560835653 /nfs/dbraw/zinc/83/56/53/560835653.db2.gz CWVNIWKQCCELTN-CEKHLOFYSA-N 0 0 409.438 3.002 50 30 HGEARN CCN1C(=O)/C(=C\c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000103708903 560844238 /nfs/dbraw/zinc/84/42/38/560844238.db2.gz PNGNJXWUCNQWHG-ORFSPIAFSA-N 0 0 408.526 3.438 50 30 HGEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N/c3ccc(OC)cc3)C2=O)CC1 ZINC000103795066 560844451 /nfs/dbraw/zinc/84/44/51/560844451.db2.gz 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0 0 412.511 3.044 50 30 HGEARN CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000252624030 569309415 /nfs/dbraw/zinc/30/94/15/569309415.db2.gz PEUKKNBVCVXXGO-QGZVFWFLSA-N 0 0 411.483 3.453 50 30 HGEARN COc1cc(/C=N/n2cnc3c4cc(C)ccc4[nH]c3c2=O)cc(OC)c1OC(C)=O ZINC000002259337 569325054 /nfs/dbraw/zinc/32/50/54/569325054.db2.gz AFTPWGJPFQCEQN-YSURURNPSA-N 0 0 420.425 3.011 50 30 HGEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cccc(C(=O)N3CCCCC3)c2)C1=O ZINC000054900101 569325815 /nfs/dbraw/zinc/32/58/15/569325815.db2.gz ZZXUSKZSBILADD-DEOSSOPVSA-N 0 0 416.481 3.152 50 30 HGEARN CCOC(=O)N[C@](Nc1sc(C)c(CC)c1C#N)(C(=O)OCC)C(F)(F)F ZINC000002277843 569327890 /nfs/dbraw/zinc/32/78/90/569327890.db2.gz QRNKZGOCNUELPG-OAHLLOKOSA-N 0 0 407.414 3.470 50 30 HGEARN CC(C)(C)c1cc(C=NN2C(=N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(C(C)(C)C)c1O ZINC000254304136 569384068 /nfs/dbraw/zinc/38/40/68/569384068.db2.gz UHZLZTIVWTXICI-JKSUJKDBSA-N 0 0 423.604 3.470 50 30 HGEARN CCOc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000002355367 569385368 /nfs/dbraw/zinc/38/53/68/569385368.db2.gz XIFUKMWDPMMRCP-GOSISDBHSA-N 0 0 417.469 3.111 50 30 HGEARN C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000009328239 569392386 /nfs/dbraw/zinc/39/23/86/569392386.db2.gz RTFQNDFPNXXTSY-CYBMUJFWSA-N 0 0 423.473 3.292 50 30 HGEARN COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000002413646 569397143 /nfs/dbraw/zinc/39/71/43/569397143.db2.gz VCLNSPDFNVMGCF-IBGZPJMESA-N 0 0 408.483 3.277 50 30 HGEARN Cc1ccc(S(=O)(=O)N/N=C/c2cc3cc4c(cc3nc2Cl)OCCO4)cc1 ZINC000002423116 569398248 /nfs/dbraw/zinc/39/82/48/569398248.db2.gz OKYGZEHVQCVNQB-SRZZPIQSSA-N 0 0 417.874 3.280 50 30 HGEARN COc1ccccc1N1CCN(c2ncccc2CNc2cccc(C#N)n2)CC1 ZINC000067855125 569398416 /nfs/dbraw/zinc/39/84/16/569398416.db2.gz YYYONRGKEGREFE-UHFFFAOYSA-N 0 0 400.486 3.296 50 30 HGEARN CCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 ZINC000082110935 569403533 /nfs/dbraw/zinc/40/35/33/569403533.db2.gz GQWHHLZGQOXTJA-AWEZNQCLSA-N 0 0 401.463 3.160 50 30 HGEARN CCc1c(C#N)c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N ZINC000019534923 569422279 /nfs/dbraw/zinc/42/22/79/569422279.db2.gz GYXXOUZREGPFTG-UHFFFAOYSA-N 0 0 416.304 3.463 50 30 HGEARN COc1c2c(cc3c1C=C(C(=O)c1ccc4c(c1)OCCCO4)N(C)CC3)OCO2 ZINC000079190602 569429180 /nfs/dbraw/zinc/42/91/80/569429180.db2.gz XRDKYEFVPVIENV-UHFFFAOYSA-N 0 0 409.438 3.297 50 30 biogenic HGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccncc3)ccc2O1 ZINC000238900230 571046654 /nfs/dbraw/zinc/04/66/54/571046654.db2.gz IBJSSLZMMNXSDI-IQVOZAENSA-N 0 0 420.465 3.162 50 30 HGEARN CC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1 ZINC000008694012 571102332 /nfs/dbraw/zinc/10/23/32/571102332.db2.gz ZSPFWTUDNCTMNC-UHFFFAOYSA-N 0 0 407.561 3.195 50 30 HGEARN Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2N)c(C)c1 ZINC000008966168 571192572 /nfs/dbraw/zinc/19/25/72/571192572.db2.gz NXASWZHEYMXBFH-OAHLLOKOSA-N 0 0 422.514 3.179 50 30 HGEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]cn3)c(C)c2cc1Cl ZINC000009060294 571217275 /nfs/dbraw/zinc/21/72/75/571217275.db2.gz HYOZYSGYIILUNM-UHFFFAOYSA-N 0 0 415.877 3.334 50 30 HGEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)COc2ccc3c(c2)CCC3)cc1 ZINC000009449913 571259895 /nfs/dbraw/zinc/25/98/95/571259895.db2.gz JWURGVSDOUYSKX-UHFFFAOYSA-N 0 0 422.481 3.443 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000009459946 571260446 /nfs/dbraw/zinc/26/04/46/571260446.db2.gz DWMWNXRRBDHLFQ-HXUWFJFHSA-N 0 0 421.497 3.321 50 30 HGEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CC=C(c3c[nH]c4ccccc43)CC2)cc1 ZINC000011076015 518287911 /nfs/dbraw/zinc/28/79/11/518287911.db2.gz BWJGBDXZDJDQQP-UHFFFAOYSA-N 0 0 419.506 3.009 50 30 HGEARN C#CCOc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1I ZINC000009264383 518320860 /nfs/dbraw/zinc/32/08/60/518320860.db2.gz JJWJVWPFHFSNAZ-VCHYOVAHSA-N 0 0 422.182 3.052 50 30 HGEARN CC(=O)c1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3cccs3)C2=O)cc1 ZINC000100068625 518343176 /nfs/dbraw/zinc/34/31/76/518343176.db2.gz KSESBVLOUUQGAQ-BTZNOAQDSA-N 0 0 414.512 3.264 50 30 HGEARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1 ZINC000057293296 518351272 /nfs/dbraw/zinc/35/12/72/518351272.db2.gz GLEADMLEQCETEK-UHFFFAOYSA-N 0 0 408.527 3.266 50 30 HGEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3csc(C(C)=O)c3)CC2)C1=O ZINC000012052111 518601657 /nfs/dbraw/zinc/60/16/57/518601657.db2.gz BUESULCZYXPECJ-NRFANRHFSA-N 0 0 417.531 3.080 50 30 HGEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1cccc(OC)c1 ZINC000036018800 518760126 /nfs/dbraw/zinc/76/01/26/518760126.db2.gz PFYICYSGGFQDGE-UHFFFAOYSA-N 0 0 412.486 3.431 50 30 HGEARN CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1 ZINC000032895887 518769776 /nfs/dbraw/zinc/76/97/76/518769776.db2.gz MKAJXQLMFCYGCH-UHFFFAOYSA-N 0 0 411.483 3.245 50 30 HGEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21 ZINC000032070015 518849040 /nfs/dbraw/zinc/84/90/40/518849040.db2.gz GDRLDQPOJLIBNY-XMMPIXPASA-N 0 0 414.465 3.350 50 30 HGEARN C=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccc(OC)cc3)cc2)on1 ZINC000065027336 518932195 /nfs/dbraw/zinc/93/21/95/518932195.db2.gz CTTWLQKRGHMEPO-UHFFFAOYSA-N 0 0 407.426 3.430 50 30 HGEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3n[nH]nc3c2)cc1OC ZINC000032719509 519034455 /nfs/dbraw/zinc/03/44/55/519034455.db2.gz JWWMGEGXFXNYIY-GOSISDBHSA-N 0 0 422.485 3.353 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2OC)n(-c2ccccc2Cl)c1=O ZINC000037558488 519158127 /nfs/dbraw/zinc/15/81/27/519158127.db2.gz OBSQODBGOWVQHI-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(C(=O)N[C@@H](C)Cc2ccco2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031369 519166910 /nfs/dbraw/zinc/16/69/10/519166910.db2.gz GQFFNPZRFYANFA-HNNXBMFYSA-N 0 0 415.515 3.032 50 30 HGEARN C=CCn1c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nnc1-c1ccccc1OC ZINC000040114248 519238427 /nfs/dbraw/zinc/23/84/27/519238427.db2.gz AAYGWCLALRACQK-UHFFFAOYSA-N 0 0 419.470 3.052 50 30 HGEARN C=CCn1c([C@@H](C)Oc2ccc(OCC)cc2)nnc1N1CCC(C(=O)OC)CC1 ZINC000253398627 519259397 /nfs/dbraw/zinc/25/93/97/519259397.db2.gz XWYGFAOUXMCDOT-MRXNPFEDSA-N 0 0 414.506 3.392 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000033936457 520212084 /nfs/dbraw/zinc/21/20/84/520212084.db2.gz SSZPPJHOBCENFV-LLSQANQASA-N 0 0 415.461 3.392 50 30 HGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000001456174 520825899 /nfs/dbraw/zinc/82/58/99/520825899.db2.gz IONKUQFQCQUQPN-GCJKJVERSA-N 0 0 410.514 3.443 50 30 biogenic HGEARN COC(=O)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(=O)OC)cc3)C2=O)cc1 ZINC000020518415 521936668 /nfs/dbraw/zinc/93/66/68/521936668.db2.gz UWYIZEGQHHCLKX-ZIOPAAQOSA-N 0 0 405.450 3.241 50 30 HGEARN COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2C(C)C)cc(OC)c1OC ZINC000032056310 521948186 /nfs/dbraw/zinc/94/81/86/521948186.db2.gz WKUZBDGQRBMHDK-YBEGLDIGSA-N 0 0 417.483 3.349 50 30 HGEARN COc1cc(Br)c(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc1O ZINC000096920165 522020862 /nfs/dbraw/zinc/02/08/62/522020862.db2.gz NKIQANPBOHPMQZ-RQOWECAXSA-N 0 0 404.216 3.390 50 30 HGEARN CN(CC(=O)Nc1ccccc1Br)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000007018111 522517613 /nfs/dbraw/zinc/51/76/13/522517613.db2.gz LMMMECKQKIKPLC-UHFFFAOYSA-N 0 0 421.339 3.004 50 30 HGEARN CN(CCC#N)C(=O)COC(=O)c1c2c(sc1NC(=O)C1CCCCC1)CCC2 ZINC000010932551 522669753 /nfs/dbraw/zinc/66/97/53/522669753.db2.gz HQIQVOFZDGNOQG-UHFFFAOYSA-N 0 0 417.531 3.284 50 30 HGEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000063668519 523270378 /nfs/dbraw/zinc/27/03/78/523270378.db2.gz YPWDVWSWOURAEH-UHFFFAOYSA-N 0 0 424.545 3.437 50 30 HGEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2OC)cc1 ZINC000032972739 523547808 /nfs/dbraw/zinc/54/78/08/523547808.db2.gz JSAILWDKBULVFJ-UHFFFAOYSA-N 0 0 421.501 3.452 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)o1 ZINC000017463764 523663003 /nfs/dbraw/zinc/66/30/03/523663003.db2.gz ZBNYTMQKGXKZNF-UTLVKMTRSA-N 0 0 401.459 3.153 50 30 HGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1 ZINC000040134690 523786140 /nfs/dbraw/zinc/78/61/40/523786140.db2.gz BKEDKKMLCLWSKC-HIXSDJFHSA-N 0 0 410.499 3.162 50 30 HGEARN CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1OC ZINC000040139497 524074847 /nfs/dbraw/zinc/07/48/47/524074847.db2.gz MOVDPFLDELLZBD-YCRREMRBSA-N 0 0 404.260 3.479 50 30 HGEARN Cc1ccc(N2c3nc(N)c4c(N)nc(N5CCCC5)c(C#N)c4c3CC2=O)cc1C ZINC000025500533 524989449 /nfs/dbraw/zinc/98/94/49/524989449.db2.gz ISBCDAJMYLNTDD-UHFFFAOYSA-N 0 0 413.485 3.104 50 30 HGEARN Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc[nH]c3=O)s2)c(C)c1 ZINC000024829235 525084490 /nfs/dbraw/zinc/08/44/90/525084490.db2.gz XFVCSXFDRMWPSS-UHFFFAOYSA-N 0 0 415.500 3.210 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccsc3)C2)cc1OC ZINC000018198935 525232209 /nfs/dbraw/zinc/23/22/09/525232209.db2.gz IFKOEBAISLHHGJ-DJJJIMSYSA-N 0 0 423.498 3.355 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)c(O)c3)C2)cc1 ZINC000016956777 525232276 /nfs/dbraw/zinc/23/22/76/525232276.db2.gz KTBUYWBJQCGESZ-OYHNWAKOSA-N 0 0 418.453 3.417 50 30 HGEARN Cc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1C ZINC000032945180 526155220 /nfs/dbraw/zinc/15/52/20/526155220.db2.gz GETAXTMJUZXROZ-XKZIYDEJSA-N 0 0 420.509 3.457 50 30 HGEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@H]1c1cccc(Br)c1 ZINC000016034245 526431000 /nfs/dbraw/zinc/43/10/00/526431000.db2.gz CFAUNHRSEJYEBL-GUDVDZBRSA-N 0 0 419.282 3.461 50 30 HGEARN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000024610106 526481323 /nfs/dbraw/zinc/48/13/23/526481323.db2.gz AELOVCZUENNAJD-UHFFFAOYSA-N 0 0 415.490 3.072 50 30 HGEARN N#Cc1ccccc1-c1ccc(COc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 ZINC000032901723 526734119 /nfs/dbraw/zinc/73/41/19/526734119.db2.gz MYMGCWAIGZDLJY-UHFFFAOYSA-N 0 0 409.423 3.360 50 30 HGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2csc(-c3ccco3)n2)CC1 ZINC000032818174 526786107 /nfs/dbraw/zinc/78/61/07/526786107.db2.gz 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COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000014303234 536458592 /nfs/dbraw/zinc/45/85/92/536458592.db2.gz MTUVFFKTVQMTHR-LJQANCHMSA-N 0 0 414.849 3.156 50 30 HGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000000629559 557025146 /nfs/dbraw/zinc/02/51/46/557025146.db2.gz RJUDCTBXLQHQNH-QGZVFWFLSA-N 0 0 401.459 3.194 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000000634120 557028917 /nfs/dbraw/zinc/02/89/17/557028917.db2.gz UINNXWIGFDRZCF-FQEVSTJZSA-N 0 0 420.421 3.470 50 30 HGEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000000956999 557126325 /nfs/dbraw/zinc/12/63/25/557126325.db2.gz JTOWMCKMEVFSMI-OAQYLSRUSA-N 0 0 424.497 3.314 50 30 HGEARN COc1cc(Br)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000000979682 557129870 /nfs/dbraw/zinc/12/98/70/557129870.db2.gz DLLFZLRWMMXZMX-VCHYOVAHSA-N 0 0 413.293 3.087 50 30 HGEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000001009995 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O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009056359 557820981 /nfs/dbraw/zinc/82/09/81/557820981.db2.gz CRAOMVRUTBYWOR-YCIYHOANSA-N 0 0 424.412 3.345 50 30 HGEARN COc1cc(OC)c(C2=CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(OC)c1 ZINC000010672844 558342305 /nfs/dbraw/zinc/34/23/05/558342305.db2.gz WEKJJTKSQBBAHP-UHFFFAOYSA-N 0 0 414.483 3.062 50 30 HGEARN Cc1ccc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1 ZINC000012798133 558470229 /nfs/dbraw/zinc/47/02/29/558470229.db2.gz INCOSDKKFJOHNT-UHFFFAOYSA-N 0 0 420.513 3.298 50 30 HGEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c1OC ZINC000005245438 558499511 /nfs/dbraw/zinc/49/95/11/558499511.db2.gz PHNLTTCCAQQLNK-YEJXKQKISA-N 0 0 418.453 3.417 50 30 HGEARN COc1ccc(-c2noc(CN3CCN(Cc4cc(C#N)ccc4F)CC3)n2)cc1 ZINC000022828644 558515036 /nfs/dbraw/zinc/51/50/36/558515036.db2.gz JQIVUERRYKKRKT-UHFFFAOYSA-N 0 0 407.449 3.074 50 30 HGEARN COc1ccc(CN2C(=O)[C@](NC(C)=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 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JUKPWJGBANNWMW-VPEZLUFBSA-N 0 0 414.498 3.125 50 30 HGEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1 ZINC000004880727 559196370 /nfs/dbraw/zinc/19/63/70/559196370.db2.gz RBVSBAAZEJQURT-BFTVFPACSA-N 0 0 416.528 3.487 50 30 HGEARN CC/C(=N/NC(N)=S)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 ZINC000004889341 559197807 /nfs/dbraw/zinc/19/78/07/559197807.db2.gz FXCOVEDPUDBTMM-JWGURIENSA-N 0 0 401.488 3.008 50 30 HGEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc21 ZINC000005100455 559244954 /nfs/dbraw/zinc/24/49/54/559244954.db2.gz YSKPZEUOZLHABU-LGJNPRDNSA-N 0 0 401.474 3.220 50 30 HGEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1ccccc1NC2=O ZINC000005117142 559247341 /nfs/dbraw/zinc/24/73/41/559247341.db2.gz OTQWJCGXPCYAHK-QHCPKHFHSA-N 0 0 410.470 3.064 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1 ZINC000011914451 559267496 /nfs/dbraw/zinc/26/74/96/559267496.db2.gz XBYGHCKLQRLVQB-FQEVSTJZSA-N 0 0 411.429 3.351 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002757439 560188503 /nfs/dbraw/zinc/18/85/03/560188503.db2.gz ZPJZRSVYDRDLHS-GOSISDBHSA-N 0 0 421.877 3.212 50 30 biogenic,in-vitro HGEARN COc1cc([C@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)ccc1O ZINC000005245919 560550418 /nfs/dbraw/zinc/55/04/18/560550418.db2.gz GYRYIMONVUTSFA-ASSNKEHSSA-N 0 0 404.426 3.114 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000005266775 560554143 /nfs/dbraw/zinc/55/41/43/560554143.db2.gz PEFMNLLEEWIETR-OVGZCAFISA-N 0 0 410.536 3.398 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000005269644 560560342 /nfs/dbraw/zinc/56/03/42/560560342.db2.gz NGYNSDGITACPQQ-NMQZXRHPSA-N 0 0 410.536 3.398 50 30 HGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)COc2cccc(C)c2)c1C#N ZINC000005282051 560562543 /nfs/dbraw/zinc/56/25/43/560562543.db2.gz KRPVOIGLSBNHAP-UHFFFAOYSA-N 0 0 421.453 3.487 50 30 HGEARN C=C1CC[C@H]2[C@H](C[NH+]3CCN(c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000061991184 560564648 /nfs/dbraw/zinc/56/46/48/560564648.db2.gz JQLKAAOKGOHJGL-QZKIVFKPSA-N 0 0 408.542 3.110 50 30 biogenic HGEARN COCCN1COc2c(C)c3c(cc2C1)C(=O)/C(=C\c1ccc(OC)cc1OC)O3 ZINC000062001282 560565699 /nfs/dbraw/zinc/56/56/99/560565699.db2.gz DXPGFZPMOIRESY-KEBDBYFISA-N 0 0 411.454 3.427 50 30 biogenic HGEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000017837704 560729085 /nfs/dbraw/zinc/72/90/85/560729085.db2.gz ZVNLVWZPXSDVTD-BWORXHKJSA-N 0 0 401.419 3.145 50 30 HGEARN Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000017958559 560731280 /nfs/dbraw/zinc/73/12/80/560731280.db2.gz FLRNVGPAMOGNCD-ZDUSSCGKSA-N 0 0 416.275 3.151 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc2c(c1)OCO2 ZINC000004736412 560736304 /nfs/dbraw/zinc/73/63/04/560736304.db2.gz IZUWCNALQIPIMK-LLVKDONJSA-N 0 0 415.500 3.436 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(CCCOC(C)C)CC3=O)n2)cc1OC ZINC000018179687 560781566 /nfs/dbraw/zinc/78/15/66/560781566.db2.gz UKALZXCPRIGXBP-UHFFFAOYSA-N 0 0 417.531 3.154 50 30 HGEARN Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101667149 560798218 /nfs/dbraw/zinc/79/82/18/560798218.db2.gz VNHSCJLCNLMYLP-SYWZAZHRSA-N 0 0 400.953 3.296 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1 ZINC000102540777 560814291 /nfs/dbraw/zinc/81/42/91/560814291.db2.gz ZJBVKNYYQPEMDC-LFVOPCPISA-N 0 0 423.494 3.465 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102541453 560814485 /nfs/dbraw/zinc/81/44/85/560814485.db2.gz JRIBFSJBJJJQLD-VCWDPOAFSA-N 0 0 414.439 3.257 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102645334 560819774 /nfs/dbraw/zinc/81/97/74/560819774.db2.gz WVOBCEJLCWBYME-UDOZCRMJSA-N 0 0 409.438 3.002 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102726011 560821861 /nfs/dbraw/zinc/82/18/61/560821861.db2.gz VVYVECJEBJVPHD-LFVOPCPISA-N 0 0 422.872 3.444 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000102750703 560825529 /nfs/dbraw/zinc/82/55/29/560825529.db2.gz QMRHVSINDISLJT-NHFXJNLRSA-N 0 0 420.444 3.193 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1 ZINC000102804976 560826938 /nfs/dbraw/zinc/82/69/38/560826938.db2.gz JKPCHPGSKWRCLS-YDJIHCHBSA-N 0 0 402.454 3.099 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1 ZINC000102804955 560826965 /nfs/dbraw/zinc/82/69/65/560826965.db2.gz DVOBLRIXOUQFDM-YDJIHCHBSA-N 0 0 411.454 3.162 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102929641 560834411 /nfs/dbraw/zinc/83/44/11/560834411.db2.gz SWQPYBNCHYACCS-UDOZCRMJSA-N 0 0 411.429 3.435 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000103990786 560846541 /nfs/dbraw/zinc/84/65/41/560846541.db2.gz OYEDTMIZARQNEE-YHSLPNTHSA-N 0 0 423.465 3.087 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000103990793 560846546 /nfs/dbraw/zinc/84/65/46/560846546.db2.gz OYEDTMIZARQNEE-ZFGYKHQWSA-N 0 0 423.465 3.087 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104175648 560849159 /nfs/dbraw/zinc/84/91/59/560849159.db2.gz VNXBVZKXKABVLA-WOOAAIBNSA-N 0 0 423.494 3.465 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)cc2c1=O ZINC000005017284 560883396 /nfs/dbraw/zinc/88/33/96/560883396.db2.gz LWHHPJGSWYHAQV-UHFFFAOYSA-N 0 0 415.496 3.412 50 30 HGEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2cccc(F)c2)cc(OC)c1 ZINC000045939946 568421664 /nfs/dbraw/zinc/42/16/64/568421664.db2.gz XKHLKMPIVBPZCF-UHFFFAOYSA-N 0 0 408.433 3.445 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2ccccn2)cc1 ZINC000046126001 568428575 /nfs/dbraw/zinc/42/85/75/568428575.db2.gz CNFVTCXJSGZVJT-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)cc2)NCc2ccccn2)c1 ZINC000046126143 568428580 /nfs/dbraw/zinc/42/85/80/568428580.db2.gz FRMGTSGJABQQIW-UHFFFAOYSA-N 0 0 406.417 3.405 50 30 HGEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCO3)c1 ZINC000046126828 568428679 /nfs/dbraw/zinc/42/86/79/568428679.db2.gz LBOIYKFVXFUPLE-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(F)c2)c1 ZINC000046131912 568429536 /nfs/dbraw/zinc/42/95/36/568429536.db2.gz IZGKTLMSRWGQCT-QGZVFWFLSA-N 0 0 401.438 3.220 50 30 HGEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(OC)c(OC)c2)c1 ZINC000046132392 568430133 /nfs/dbraw/zinc/43/01/33/568430133.db2.gz LRCVVZDHVWAHSQ-GOSISDBHSA-N 0 0 413.474 3.089 50 30 HGEARN CCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046132623 568430256 /nfs/dbraw/zinc/43/02/56/568430256.db2.gz YGXLSWWAJQSAFU-IBGZPJMESA-N 0 0 409.486 3.397 50 30 HGEARN CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC(=O)c1ccc(OC)cc1 ZINC000000657654 568459713 /nfs/dbraw/zinc/45/97/13/568459713.db2.gz PZPQXVDUHQPXTL-UFFVCSGVSA-N 0 0 407.879 3.134 50 30 HGEARN Cc1c(/N=C/c2ccc(I)o2)c(=O)n(-c2ccccc2)n1C ZINC000000712186 568465456 /nfs/dbraw/zinc/46/54/56/568465456.db2.gz WPAXBFIXBXZLPA-VCHYOVAHSA-N 0 0 407.211 3.433 50 30 HGEARN Cc1ccc(N(Cc2ccco2)C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000024832950 568469893 /nfs/dbraw/zinc/46/98/93/568469893.db2.gz BLJMBLKNFIUPDB-UHFFFAOYSA-N 0 0 423.494 3.314 50 30 HGEARN COc1ccc(-n2c3c(cc(C(=O)Nc4cccc(C#N)c4)c2=O)C(=O)CCC3)cc1 ZINC000000809721 568483841 /nfs/dbraw/zinc/48/38/41/568483841.db2.gz PISWZKKGGBKFAS-UHFFFAOYSA-N 0 0 413.433 3.489 50 30 HGEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1 ZINC000000812554 568495130 /nfs/dbraw/zinc/49/51/30/568495130.db2.gz RBAKWXMOSMTFBE-QFBILLFUSA-N 0 0 419.524 3.439 50 30 HGEARN COc1cc(C#N)ccc1OCCCC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000095364994 568602095 /nfs/dbraw/zinc/60/20/95/568602095.db2.gz FZAOQZSCAOFFKP-NRFANRHFSA-N 0 0 418.497 3.135 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CSc1nc[nH]n1)CN(Cc1ccccc1)CC2 ZINC000020438699 568607234 /nfs/dbraw/zinc/60/72/34/568607234.db2.gz WAYXRAREHHPUBC-UHFFFAOYSA-N 0 0 410.528 3.027 50 30 HGEARN C=CCOc1ccc(CNc2cnn(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)cc1Cl ZINC000095445312 568611848 /nfs/dbraw/zinc/61/18/48/568611848.db2.gz AYNZMBUXLFJFJE-IYBDPMFKSA-N 0 0 418.925 3.349 50 30 HGEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1 ZINC000012418890 568719015 /nfs/dbraw/zinc/71/90/15/568719015.db2.gz OQFDWVPTPGSULO-UHFFFAOYSA-N 0 0 406.442 3.395 50 30 HGEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCO)/C(=N/c2ccccc2)S1 ZINC000000868577 568725113 /nfs/dbraw/zinc/72/51/13/568725113.db2.gz DIBZAVQAIYWUER-VFOOBRQFSA-N 0 0 403.891 3.293 50 30 HGEARN Cc1ccc(-c2nc(C#N)c(S(=O)(=O)n3nc(-c4ccccc4)cc3N)o2)cc1 ZINC000096346362 568737632 /nfs/dbraw/zinc/73/76/32/568737632.db2.gz DZOWPGWTSURARX-UHFFFAOYSA-N 0 0 405.439 3.204 50 30 HGEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)Cc1ccc(F)cc1F ZINC000025531420 568774595 /nfs/dbraw/zinc/77/45/95/568774595.db2.gz JDZSIFYLZJDYLY-UHFFFAOYSA-N 0 0 404.461 3.362 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002487305 568775451 /nfs/dbraw/zinc/77/54/51/568775451.db2.gz HTDIBVVLGLSWGB-YVEFUNNKSA-N 0 0 402.472 3.082 50 30 HGEARN CCN(C(=O)N1CCN(C(=O)CCc2ccc(OC)cc2)CC1)c1ccc(C#N)cc1 ZINC000225644759 568777879 /nfs/dbraw/zinc/77/78/79/568777879.db2.gz WWEZTZGWJOKUOS-UHFFFAOYSA-N 0 0 420.513 3.290 50 30 HGEARN CCOc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2cccnc2)cc1 ZINC000002619623 568786791 /nfs/dbraw/zinc/78/67/91/568786791.db2.gz LKSPMUQTLYHIMO-UHFFFAOYSA-N 0 0 422.514 3.192 50 30 HGEARN COc1cc([C@H]2C[C@@]2(C#N)C(=O)N2CCOCC2)ccc1OCc1ccc(F)cc1 ZINC000002626636 568789396 /nfs/dbraw/zinc/78/93/96/568789396.db2.gz USHPBDHXNSDZGI-XXBNENTESA-N 0 0 410.445 3.269 50 30 HGEARN CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C#N)C2=O)cc1 ZINC000002649964 568796117 /nfs/dbraw/zinc/79/61/17/568796117.db2.gz VRLHYKJRYYWVAF-QHCPKHFHSA-N 0 0 404.470 3.261 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000005813325 568798148 /nfs/dbraw/zinc/79/81/48/568798148.db2.gz DKOYXVWZSZRRLA-UHFFFAOYSA-N 0 0 405.332 3.353 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 ZINC000002664403 568799854 /nfs/dbraw/zinc/79/98/54/568799854.db2.gz AKDVXQPHUDMGMF-VBKZILBWSA-N 0 0 418.542 3.176 50 30 HGEARN Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N ZINC000002781517 568808455 /nfs/dbraw/zinc/80/84/55/568808455.db2.gz XXRZOIVHKGBTEA-SNVBAGLBSA-N 0 0 413.425 3.353 50 30 HGEARN N#Cc1c(NC(=O)CNS(=O)(=O)c2cccc(Cl)c2)sc2c1CCCC2 ZINC000002889361 568814335 /nfs/dbraw/zinc/81/43/35/568814335.db2.gz ZWTNTTQAEDIRRS-UHFFFAOYSA-N 0 0 409.920 3.069 50 30 HGEARN COc1cc(/C=N/N2C(=O)/C(=C\c3ccc(O)c(OC)c3)SC2=S)ccc1O ZINC000003193245 568860708 /nfs/dbraw/zinc/86/07/08/568860708.db2.gz QRXJESGCFINSFY-NOPJRILXSA-N 0 0 416.480 3.350 50 30 HGEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccco1)C(F)(F)F ZINC000003629145 568864875 /nfs/dbraw/zinc/86/48/75/568864875.db2.gz WEGDPHICDWBGPJ-LJQANCHMSA-N 0 0 406.360 3.216 50 30 HGEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1 ZINC000012603121 568870393 /nfs/dbraw/zinc/87/03/93/568870393.db2.gz ISHBKOUPYMDFKB-IBGZPJMESA-N 0 0 410.499 3.005 50 30 HGEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cccc(S(C)(=O)=O)c1 ZINC000012610045 568871704 /nfs/dbraw/zinc/87/17/04/568871704.db2.gz HAWVZKMBHZHTNK-MOSHPQCFSA-N 0 0 413.495 3.128 50 30 HGEARN COCCCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000218595982 568882915 /nfs/dbraw/zinc/88/29/15/568882915.db2.gz QWHIYAILPGIWOE-UHFFFAOYSA-N 0 0 408.321 3.121 50 30 HGEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCCC)n3C)cc1OC ZINC000058111020 568887560 /nfs/dbraw/zinc/88/75/60/568887560.db2.gz YAQVJAOHKQEZFB-CQSZACIVSA-N 0 0 415.515 3.330 50 30 HGEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC(=O)NC ZINC000003380808 568892529 /nfs/dbraw/zinc/89/25/29/568892529.db2.gz XEAVWOQAHPAKEY-UHFFFAOYSA-N 0 0 417.535 3.023 50 30 HGEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnn3C)CC(=O)O4)C2=O)cc1 ZINC000217631819 568900771 /nfs/dbraw/zinc/90/07/71/568900771.db2.gz MDZYKXQSNWTABU-YLRSXTQRSA-N 0 0 402.406 3.486 50 30 biogenic HGEARN CCN(Cc1cn2ccccc2c1C#N)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000058315898 568910993 /nfs/dbraw/zinc/91/09/93/568910993.db2.gz NHNMPWSSDFMJEY-UHFFFAOYSA-N 0 0 417.469 3.087 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O ZINC000003515892 568911589 /nfs/dbraw/zinc/91/15/89/568911589.db2.gz AJOPJJUNBVXZRY-AWEZNQCLSA-N 0 0 423.494 3.108 50 30 HGEARN C=CCn1c(=O)c2nc(C(=O)N3CCSCC3)cn2cc1-c1cccc(Cl)c1 ZINC000072479369 568920567 /nfs/dbraw/zinc/92/05/67/568920567.db2.gz IZLVCCJAGBHFGA-UHFFFAOYSA-N 0 0 414.918 3.191 50 30 HGEARN Cc1cc(N(CCC#N)C(=O)COC(=O)c2ccc3c(c2)OCO3)ccc1Cl ZINC000012731165 568922559 /nfs/dbraw/zinc/92/25/59/568922559.db2.gz LGXSMJFDWLGHFD-UHFFFAOYSA-N 0 0 400.818 3.481 50 30 HGEARN COc1ccc(O)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1 ZINC000004180133 568949228 /nfs/dbraw/zinc/94/92/28/568949228.db2.gz WGQUQHPOBFRYGA-HYARGMPZSA-N 0 0 405.462 3.376 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]4CCCC[C@H]43)CC2)cc1 ZINC000015612116 568954469 /nfs/dbraw/zinc/95/44/69/568954469.db2.gz ANRZNRQCKSSWKP-WIYYLYMNSA-N 0 0 415.559 3.140 50 30 HGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c1 ZINC000025963988 568967541 /nfs/dbraw/zinc/96/75/41/568967541.db2.gz UJEZHYUEZJQRSV-UHFFFAOYSA-N 0 0 417.465 3.414 50 30 HGEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1cccnc1 ZINC000009426911 568986655 /nfs/dbraw/zinc/98/66/55/568986655.db2.gz RQBDDAUCOGUFJP-ZDUSSCGKSA-N 0 0 401.521 3.195 50 30 HGEARN CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)s1)C1CC1 ZINC000008392192 568998507 /nfs/dbraw/zinc/99/85/07/568998507.db2.gz QHHAPBWUCQJQKZ-LLVKDONJSA-N 0 0 401.517 3.434 50 30 HGEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000001476211 569000077 /nfs/dbraw/zinc/00/00/77/569000077.db2.gz QKGUGZOIIZVBPM-OAHLLOKOSA-N 0 0 405.834 3.169 50 30 HGEARN C=CCc1cc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC ZINC000016263370 569005276 /nfs/dbraw/zinc/00/52/76/569005276.db2.gz JUCGPTAIFUPSQB-AWEZNQCLSA-N 0 0 403.500 3.327 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccnc1 ZINC000018030218 569006082 /nfs/dbraw/zinc/00/60/82/569006082.db2.gz CPQUDTJAWACLLP-FQEVSTJZSA-N 0 0 410.470 3.402 50 30 HGEARN C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001113192 569006411 /nfs/dbraw/zinc/00/64/11/569006411.db2.gz NKOLRWWYTXQINE-QGZVFWFLSA-N 0 0 401.438 3.482 50 30 HGEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1nccs1)CCC3 ZINC000002217969 569007061 /nfs/dbraw/zinc/00/70/61/569007061.db2.gz JZYZWYAQZYKRHT-UHFFFAOYSA-N 0 0 404.542 3.320 50 30 HGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000015786592 569007615 /nfs/dbraw/zinc/00/76/15/569007615.db2.gz MKACCXHOIUEGPD-UHFFFAOYSA-N 0 0 414.481 3.151 50 30 HGEARN N#Cc1cc([N+](=O)[O-])cn(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1=O ZINC000012855007 569010924 /nfs/dbraw/zinc/01/09/24/569010924.db2.gz BOUABBDFVKUSAT-HXUWFJFHSA-N 0 0 422.828 3.187 50 30 HGEARN C=CCNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 ZINC000020224028 569018757 /nfs/dbraw/zinc/01/87/57/569018757.db2.gz VBJQRLNDYZCBPP-UHFFFAOYSA-N 0 0 422.480 3.294 50 30 HGEARN C=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1 ZINC000012924605 569023588 /nfs/dbraw/zinc/02/35/88/569023588.db2.gz NFUUQGBJUSKOIV-UHFFFAOYSA-N 0 0 407.514 3.265 50 30 HGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@H]2c2cccn2C)c1C#N ZINC000035354904 569033487 /nfs/dbraw/zinc/03/34/87/569033487.db2.gz OPVQKYSKTFCAFK-RXVVDRJESA-N 0 0 409.534 3.270 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000017180240 569062847 /nfs/dbraw/zinc/06/28/47/569062847.db2.gz SHDXRPFOIJCMMZ-HXUWFJFHSA-N 0 0 411.454 3.324 50 30 biogenic HGEARN C=CCN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000006561714 569066103 /nfs/dbraw/zinc/06/61/03/569066103.db2.gz YXHJVOPOGODSSV-LLVKDONJSA-N 0 0 412.861 3.450 50 30 HGEARN N#Cc1ccsc1NC(=O)COC(=O)Cn1c2ccccc2nc1C(F)(F)F ZINC000006565891 569066229 /nfs/dbraw/zinc/06/62/29/569066229.db2.gz UJOJTHURKHLUFV-UHFFFAOYSA-N 0 0 408.361 3.170 50 30 HGEARN COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3ccc(Cl)cc3)c2O)cc1 ZINC000002065872 569073932 /nfs/dbraw/zinc/07/39/32/569073932.db2.gz KOEYOXCHRWUGOI-INIZCTEOSA-N 0 0 416.890 3.063 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)C1CC1 ZINC000006660073 569084183 /nfs/dbraw/zinc/08/41/83/569084183.db2.gz LPPFMCMQFRAXMS-WFDFJMSYSA-N 0 0 405.328 3.005 50 30 HGEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)c1 ZINC000006661791 569084433 /nfs/dbraw/zinc/08/44/33/569084433.db2.gz ZXNWWMBVYPFEJU-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1 ZINC000006670346 569086752 /nfs/dbraw/zinc/08/67/52/569086752.db2.gz XZQDMENULLOFLM-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000006691041 569091347 /nfs/dbraw/zinc/09/13/47/569091347.db2.gz XKACYNJHTFMNRF-SCLBCKFNSA-N 0 0 415.467 3.220 50 30 HGEARN Cc1cc(C)cc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000006738994 569105665 /nfs/dbraw/zinc/10/56/65/569105665.db2.gz BKFFWNAUGIFJKQ-ZWKOTPCHSA-N 0 0 415.540 3.045 50 30 HGEARN N#Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)c(F)c1 ZINC000065032164 569157632 /nfs/dbraw/zinc/15/76/32/569157632.db2.gz KUNIREYUNOXYQC-UHFFFAOYSA-N 0 0 421.519 3.254 50 30 HGEARN Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)S(C)(=O)=O ZINC000006882268 569168318 /nfs/dbraw/zinc/16/83/18/569168318.db2.gz FSZGQVSQLGKIAG-ZDUSSCGKSA-N 0 0 417.556 3.458 50 30 HGEARN N#Cc1ccc(-n2cnc(-c3nnc(SCC(=O)NC4CCCCC4)o3)c2)cc1 ZINC000065132299 569182631 /nfs/dbraw/zinc/18/26/31/569182631.db2.gz UUTUNEJBCXEQPE-UHFFFAOYSA-N 0 0 408.487 3.335 50 30 HGEARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000010218686 569253716 /nfs/dbraw/zinc/25/37/16/569253716.db2.gz AYXNXLJEUSCJCI-UHFFFAOYSA-N 0 0 404.513 3.310 50 30 HGEARN COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000010219322 569253785 /nfs/dbraw/zinc/25/37/85/569253785.db2.gz TVXPZRMSEIJKJO-UHFFFAOYSA-N 0 0 404.513 3.310 50 30 HGEARN N#Cc1ccc(N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)nc1 ZINC000014328983 569259487 /nfs/dbraw/zinc/25/94/87/569259487.db2.gz OQRDLRVWVRSADJ-UHFFFAOYSA-N 0 0 414.391 3.344 50 30 HGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000016741173 569262111 /nfs/dbraw/zinc/26/21/11/569262111.db2.gz ICLMLEKCAJCGLV-FHVLEXDMSA-N 0 0 406.451 3.107 50 30 HGEARN COc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1 ZINC000252602777 569297117 /nfs/dbraw/zinc/29/71/17/569297117.db2.gz FLHJFTHADQHQNI-UHFFFAOYSA-N 0 0 423.452 3.046 50 30 HGEARN Clc1ccccc1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 ZINC000252604610 569297363 /nfs/dbraw/zinc/29/73/63/569297363.db2.gz GBBMBLIKVXUZQH-UHFFFAOYSA-N 0 0 423.908 3.420 50 30 HGEARN Cc1ccccc1-n1c2ncn(Cc3ccc(C#N)cc3)c2c(=O)n(CC(C)C)c1=O ZINC000037558931 569306650 /nfs/dbraw/zinc/30/66/50/569306650.db2.gz RSBJSVXMMARREK-UHFFFAOYSA-N 0 0 413.481 3.233 50 30 HGEARN COc1ccc(C=NN=C2NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)c(OC)c1 ZINC000252639156 569317568 /nfs/dbraw/zinc/31/75/68/569317568.db2.gz YIKHPACRHRMILV-ILJUCTEESA-N 0 0 410.499 3.364 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C)cc1 ZINC000252675800 569319647 /nfs/dbraw/zinc/31/96/47/569319647.db2.gz VDIRFHOCBMZSMJ-UHFFFAOYSA-N 0 0 411.465 3.289 50 30 HGEARN COC(=O)C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1cccn1C)O2 ZINC000253412978 569366709 /nfs/dbraw/zinc/36/67/09/569366709.db2.gz SQGQEYVPHWKSDS-HPKGMJOESA-N 0 0 404.422 3.437 50 30 biogenic HGEARN CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000009426818 569392690 /nfs/dbraw/zinc/39/26/90/569392690.db2.gz UJRFKKMBWAWLME-UHFFFAOYSA-N 0 0 419.510 3.405 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)cc1 ZINC000002434042 569399048 /nfs/dbraw/zinc/39/90/48/569399048.db2.gz VDIRFHOCBMZSMJ-SZXQPVLSSA-N 0 0 411.465 3.289 50 30 HGEARN C[C@@H]1CN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@H](C)O1 ZINC000328590306 569414884 /nfs/dbraw/zinc/41/48/84/569414884.db2.gz LPEGZUDDQYSQOS-XHSDSOJGSA-N 0 0 412.465 3.475 50 30 HGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)cc1OC ZINC000008844479 571124961 /nfs/dbraw/zinc/12/49/61/571124961.db2.gz MUNDDXQADGPDSH-UHFFFAOYSA-N 0 0 424.482 3.254 50 30 HGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)c1 ZINC000040050575 571144276 /nfs/dbraw/zinc/14/42/76/571144276.db2.gz CZHMTTGDIGXLHJ-MRXNPFEDSA-N 0 0 417.465 3.417 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000040114721 571172303 /nfs/dbraw/zinc/17/23/03/571172303.db2.gz KUCDWSXNNATTKE-UHFFFAOYSA-N 0 0 408.418 3.059 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N[C@@H](c1cccs1)c1ccccc1 ZINC000040115131 571172764 /nfs/dbraw/zinc/17/27/64/571172764.db2.gz OXCSRAAVRMAEAA-LJQANCHMSA-N 0 0 403.467 3.125 50 30 HGEARN N#Cc1ccc(NCC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000040158601 571205046 /nfs/dbraw/zinc/20/50/46/571205046.db2.gz RILBWCXOFWECBH-UHFFFAOYSA-N 0 0 403.408 3.123 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(O)c(OC)c3)C2)cc1 ZINC000009087331 571219700 /nfs/dbraw/zinc/21/97/00/571219700.db2.gz WXVOWLFHLDTAFR-OYHNWAKOSA-N 0 0 418.453 3.417 50 30 HGEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1 ZINC000009089569 571220364 /nfs/dbraw/zinc/22/03/64/571220364.db2.gz ANJFFSKLBDSSIB-GOSISDBHSA-N 0 0 405.366 3.361 50 30 HGEARN COc1ccc2[nH]c(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)nc2c1 ZINC000009349372 571250598 /nfs/dbraw/zinc/25/05/98/571250598.db2.gz GMTWYEBIZCJWAJ-UHFFFAOYSA-N 0 0 424.482 3.382 50 30 HGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009358585 571251385 /nfs/dbraw/zinc/25/13/85/571251385.db2.gz JYOCBOZYLLLUCE-HXUWFJFHSA-N 0 0 409.438 3.182 50 30 HGEARN N#CCCN(C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O)c1ccccc1 ZINC000009860821 571288651 /nfs/dbraw/zinc/28/86/51/571288651.db2.gz ONUZYLUVQKUBJT-UHFFFAOYSA-N 0 0 423.476 3.329 50 30 HGEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21 ZINC000032100254 518266865 /nfs/dbraw/zinc/26/68/65/518266865.db2.gz NHILRPWJQMIDGY-DEOSSOPVSA-N 0 0 412.449 3.447 50 30 HGEARN C=C(C)CN(CC)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000022613035 518593760 /nfs/dbraw/zinc/59/37/60/518593760.db2.gz LMZKEDMTZQUNEG-UHFFFAOYSA-N 0 0 406.280 3.421 50 30 HGEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(C)CC3)c(C)c2cc1Cl ZINC000020623250 518611733 /nfs/dbraw/zinc/61/17/33/518611733.db2.gz BVVCCFLZTAEGIY-UHFFFAOYSA-N 0 0 404.894 3.026 50 30 HGEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000021712173 518919259 /nfs/dbraw/zinc/91/92/59/518919259.db2.gz PUKGWJCZMYSLFK-IBGZPJMESA-N 0 0 411.889 3.499 50 30 HGEARN C=CCNC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023319812 518932566 /nfs/dbraw/zinc/93/25/66/518932566.db2.gz YISZXPWPSYXKHH-UHFFFAOYSA-N 0 0 402.498 3.486 50 30 HGEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCC=C)n2C ZINC000046017874 519006369 /nfs/dbraw/zinc/00/63/69/519006369.db2.gz FZUMDJCJMQPUDN-CQSZACIVSA-N 0 0 413.499 3.106 50 30 HGEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3n[nH]nc3c2)cc1OC ZINC000032719507 519034093 /nfs/dbraw/zinc/03/40/93/519034093.db2.gz JWWMGEGXFXNYIY-SFHVURJKSA-N 0 0 422.485 3.353 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2ccc(F)cc2)c1=O ZINC000034694184 519157520 /nfs/dbraw/zinc/15/75/20/519157520.db2.gz IMPGOPXAVAUGMU-UHFFFAOYSA-N 0 0 412.371 3.001 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccccc2Cl)c1=O ZINC000037559157 519158287 /nfs/dbraw/zinc/15/82/87/519158287.db2.gz RXQNGNFFWHYMIK-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O ZINC000051316004 519160745 /nfs/dbraw/zinc/16/07/45/519160745.db2.gz HKAJDKGFKZSJEI-UHFFFAOYSA-N 0 0 403.360 3.007 50 30 HGEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000006910079 519172751 /nfs/dbraw/zinc/17/27/51/519172751.db2.gz KUOPUVLOCVAZMO-UHFFFAOYSA-N 0 0 401.370 3.430 50 30 HGEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(=O)Nc1ccccc1 ZINC000032786612 519192373 /nfs/dbraw/zinc/19/23/73/519192373.db2.gz VGMQDYVDCGPZGV-UHFFFAOYSA-N 0 0 407.499 3.495 50 30 HGEARN CC(=O)C1(C(C)=O)[C@H](c2ccc(Cl)cc2)[C@]1(C#N)S(=O)(=O)c1ccccc1 ZINC000001402109 519365876 /nfs/dbraw/zinc/36/58/76/519365876.db2.gz LBTXGORFLPCPME-MOPGFXCFSA-N 0 0 401.871 3.338 50 30 HGEARN CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 ZINC000009737567 519369868 /nfs/dbraw/zinc/36/98/68/519369868.db2.gz JCBNDZXKSNUFBF-UHFFFAOYSA-N 0 0 421.438 3.401 50 30 HGEARN CC(=O)N1CCc2ccccc2[C@H]1CNC=C1C(=O)CC(c2ccc(F)cc2)CC1=O ZINC000100137634 519634420 /nfs/dbraw/zinc/63/44/20/519634420.db2.gz UOASKNXSXZJXFA-LEQGEALCSA-N 0 0 420.484 3.461 50 30 HGEARN CC(C)NS(=O)(=O)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 ZINC000022476705 519733002 /nfs/dbraw/zinc/73/30/02/519733002.db2.gz IXZKYCNSYLBBEJ-UHFFFAOYSA-N 0 0 424.444 3.174 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011548205 519807667 /nfs/dbraw/zinc/80/76/67/519807667.db2.gz IDRAUBHNEYGGFB-JLCFBVMHSA-N 0 0 412.465 3.100 50 30 HGEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101285067 520060201 /nfs/dbraw/zinc/06/02/01/520060201.db2.gz YDIIDUWQGNIYOH-KRWDZBQOSA-N 0 0 400.439 3.384 50 30 HGEARN CCC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1 ZINC000142167893 521649577 /nfs/dbraw/zinc/64/95/77/521649577.db2.gz WZYSFNQFJLHXQA-UHFFFAOYSA-N 0 0 412.529 3.440 50 30 HGEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Br)cc1 ZINC000040283068 522353811 /nfs/dbraw/zinc/35/38/11/522353811.db2.gz GDVBWDXPLQLAKU-INIZCTEOSA-N 0 0 402.248 3.454 50 30 HGEARN COC[C@H](C1CC1)n1cc(C#N)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O ZINC000043207187 522666303 /nfs/dbraw/zinc/66/63/03/522666303.db2.gz PJMUNXORSUNUCV-OAHLLOKOSA-N 0 0 405.405 3.069 50 30 HGEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021721962 523325225 /nfs/dbraw/zinc/32/52/25/523325225.db2.gz RDEHJLVKLGUCFR-HSZRJFAPSA-N 0 0 409.486 3.413 50 30 HGEARN COc1ccc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000001310285 523444432 /nfs/dbraw/zinc/44/44/32/523444432.db2.gz GJZJDGDFHFPFMI-BTZNOAQDSA-N 0 0 416.890 3.299 50 30 HGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])o1 ZINC000102864771 523715480 /nfs/dbraw/zinc/71/54/80/523715480.db2.gz TYHCSKLJTDILIK-CYBMUJFWSA-N 0 0 406.354 3.058 50 30 HGEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000040134753 523786689 /nfs/dbraw/zinc/78/66/89/523786689.db2.gz FNTKEFNELWQADV-QJOMJCCJSA-N 0 0 423.441 3.353 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)N2CCN(C=O)CC2)cc1Cl ZINC000033251324 524377036 /nfs/dbraw/zinc/37/70/36/524377036.db2.gz RXYMUQQJHIEVSO-UHFFFAOYSA-N 0 0 414.893 3.039 50 30 HGEARN COc1ccccc1N1CCN(/N=C\c2cc(Br)c(O)c(OC)c2)CC1 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O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1F)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000035123997 527159860 /nfs/dbraw/zinc/15/98/60/527159860.db2.gz DRXWYFJXPPFMLP-SWLSCSKDSA-N 0 0 420.890 3.298 50 30 HGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000101310888 527221116 /nfs/dbraw/zinc/22/11/16/527221116.db2.gz VQZYGBVZSORACW-OOADYSHXSA-N 0 0 420.943 3.184 50 30 HGEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C(C)C ZINC000007981753 527527501 /nfs/dbraw/zinc/52/75/01/527527501.db2.gz DHVCOBPENYDESE-NELJVSICSA-N 0 0 412.465 3.239 50 30 HGEARN O=C(N=C1NCCS1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000036724776 527662056 /nfs/dbraw/zinc/66/20/56/527662056.db2.gz PUPMZYJAEITSRK-UHFFFAOYSA-N 0 0 402.398 3.049 50 30 HGEARN CCCc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000000795138 557082822 /nfs/dbraw/zinc/08/28/22/557082822.db2.gz PNXJUYYSXVYDFP-SFHVURJKSA-N 0 0 413.477 3.202 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1 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3.186 50 30 HGEARN COc1cc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc1OC ZINC000004716090 557586113 /nfs/dbraw/zinc/58/61/13/557586113.db2.gz SWOSKLOMEAWWPB-KRWDZBQOSA-N 0 0 402.476 3.048 50 30 HGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1Cl ZINC000004814225 557601239 /nfs/dbraw/zinc/60/12/39/557601239.db2.gz CONJCXMEXIYVTE-OAHLLOKOSA-N 0 0 405.841 3.375 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000005045134 557629218 /nfs/dbraw/zinc/62/92/18/557629218.db2.gz XVAZCIIJRMFMGX-IBGZPJMESA-N 0 0 415.442 3.307 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(O)c1)C1=C(CCCC1=O)N2 ZINC000006459004 557703522 /nfs/dbraw/zinc/70/35/22/557703522.db2.gz MDJKCNJQQVYUEL-MRXNPFEDSA-N 0 0 411.483 3.327 50 30 HGEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000006819725 557725015 /nfs/dbraw/zinc/72/50/15/557725015.db2.gz ZLRPQCWWQXEKOF-IEBWSBKVSA-N 0 0 405.450 3.486 50 30 HGEARN CCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 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CCN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000004523819 558652472 /nfs/dbraw/zinc/65/24/72/558652472.db2.gz XNMLFCLAKMVGRY-QGZVFWFLSA-N 0 0 411.483 3.136 50 30 HGEARN C=CCN1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 ZINC000014749747 558701604 /nfs/dbraw/zinc/70/16/04/558701604.db2.gz YPSVXFPHRQQLBC-UHFFFAOYSA-N 0 0 407.543 3.204 50 30 HGEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1F)OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015306093 558731395 /nfs/dbraw/zinc/73/13/95/558731395.db2.gz DRXWYFJXPPFMLP-DOMZBBRYSA-N 0 0 420.890 3.298 50 30 HGEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1 ZINC000015919968 558761934 /nfs/dbraw/zinc/76/19/34/558761934.db2.gz FIXVTBQUUULECI-MRXNPFEDSA-N 0 0 420.234 3.159 50 30 HGEARN COc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2OC(C)C)c(OC)c1 ZINC000017089408 558818010 /nfs/dbraw/zinc/81/80/10/558818010.db2.gz YQJGWHMWVJNSFP-JAIQZWGSSA-N 0 0 412.895 3.457 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000013555131 558843437 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COc1ccc2c(c1OC)O[C@]1(O)C(=O)C(OC(C)C)=C1C21SCCCS1 ZINC000096602690 558981859 /nfs/dbraw/zinc/98/18/59/558981859.db2.gz UAAMUQBANMQLOC-SFHVURJKSA-N 0 0 410.513 3.070 50 30 HGEARN N#Cc1cc(NC(=O)CCn2c(=O)c3sccc3nc2N2CCCC2)ccc1F ZINC000033308856 559052918 /nfs/dbraw/zinc/05/29/18/559052918.db2.gz CGAKCKKCVUZHPX-UHFFFAOYSA-N 0 0 411.462 3.098 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(C(=O)NC4CC4)c3)C2)cc1 ZINC000033311733 559054611 /nfs/dbraw/zinc/05/46/11/559054611.db2.gz GUAKDNFTNIAART-SFHVURJKSA-N 0 0 403.482 3.382 50 30 HGEARN COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC ZINC000095707724 559088025 /nfs/dbraw/zinc/08/80/25/559088025.db2.gz SLFDDMXEAUAENU-UHFFFAOYSA-N 0 0 418.130 3.144 50 30 HGEARN COc1cc(/C=N/CC/N=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000100325236 559134121 /nfs/dbraw/zinc/13/41/21/559134121.db2.gz HEQNQXVXIUAFGN-NQGGHMMCSA-N 0 0 416.474 3.276 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)cc2)cc1 ZINC000100129481 559162294 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Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000007795554 560635975 /nfs/dbraw/zinc/63/59/75/560635975.db2.gz AUFJXBPLZKGVMX-UHFFFAOYSA-N 0 0 415.515 3.263 50 30 HGEARN Cc1cc(C(=O)CSc2nc(C)cc(C)c2C#N)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000005642077 560635986 /nfs/dbraw/zinc/63/59/86/560635986.db2.gz JTNNXLHKPABDRW-MRXNPFEDSA-N 0 0 417.556 3.323 50 30 HGEARN C#CCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OCC ZINC000408942650 560656692 /nfs/dbraw/zinc/65/66/92/560656692.db2.gz ZWCLBZQMFGSBGD-KPKJPENVSA-N 0 0 411.195 3.018 50 30 HGEARN O=C1Nc2ccccc2/C1=N\N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000017200505 560704375 /nfs/dbraw/zinc/70/43/75/560704375.db2.gz JUEXVFMMCCZQMQ-JQBYJRRVSA-N 0 0 419.440 3.235 50 30 HGEARN CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000017748256 560725475 /nfs/dbraw/zinc/72/54/75/560725475.db2.gz LBGQXVBLUHFWSD-HFJCDAHVSA-N 0 0 420.556 3.071 50 30 HGEARN CC(C)Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006376066 560728144 /nfs/dbraw/zinc/72/81/44/560728144.db2.gz WTIUGOIHURPCRH-KRWDZBQOSA-N 0 0 413.543 3.465 50 30 HGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCc1nnc(-c2ccccc2)o1 ZINC000009263318 560758258 /nfs/dbraw/zinc/75/82/58/560758258.db2.gz LPQXLYHRTLMMPL-UHFFFAOYSA-N 0 0 422.470 3.329 50 30 HGEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100874224 560761458 /nfs/dbraw/zinc/76/14/58/560761458.db2.gz ONFQJAYBOJSLBJ-DQRAZIAOSA-N 0 0 410.451 3.203 50 30 HGEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])o1 ZINC000100875282 560761543 /nfs/dbraw/zinc/76/15/43/560761543.db2.gz LLECLGYFQLFRRV-ICFOKQHNSA-N 0 0 406.217 3.341 50 30 HGEARN Cc1[n-]n(-c2ccccc2)c(=O)c1C(C#N)(C#N)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100998456 560766285 /nfs/dbraw/zinc/76/62/85/560766285.db2.gz RJGPKMSLXOTRIZ-WOJBJXKFSA-N 0 0 410.437 3.098 50 30 HGEARN C=CCn1c(-c2cccnc2)nn(C(=O)c2cc(OC)c(OC)c(OC)c2)c1=S ZINC000005675445 560775760 /nfs/dbraw/zinc/77/57/60/560775760.db2.gz CDWHEAGUUFKVKE-UHFFFAOYSA-N 0 0 412.471 3.376 50 30 HGEARN CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)n1 ZINC000018195017 560782337 /nfs/dbraw/zinc/78/23/37/560782337.db2.gz NBNZMQZFKLHQPI-UHFFFAOYSA-N 0 0 416.528 3.125 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(NC(C)=O)cc4)CC3=O)n2)cc1 ZINC000018206338 560784327 /nfs/dbraw/zinc/78/43/27/560784327.db2.gz LSIHEQDOHACCAT-UHFFFAOYSA-N 0 0 420.494 3.494 50 30 HGEARN CCc1ccc(C2=NN/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1 ZINC000005692869 560785934 /nfs/dbraw/zinc/78/59/34/560785934.db2.gz KHWOFOKQCKHWOQ-UHFFFAOYSA-N 0 0 402.545 3.228 50 30 aggregator HGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000101310885 560791380 /nfs/dbraw/zinc/79/13/80/560791380.db2.gz VQZYGBVZSORACW-SFEXGQDGSA-N 0 0 420.943 3.184 50 30 HGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000102528502 560816501 /nfs/dbraw/zinc/81/65/01/560816501.db2.gz CHVSFRGQBDRRDQ-HVESIFNPSA-N 0 0 416.271 3.172 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1 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/nfs/dbraw/zinc/83/24/70/560832470.db2.gz MFUSNNJCYYXSIS-LFVOPCPISA-N 0 0 422.872 3.444 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102868369 560832713 /nfs/dbraw/zinc/83/27/13/560832713.db2.gz PPARZWJJTZCXKU-DPGTYXLWSA-N 0 0 408.410 3.196 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 ZINC000102888604 560832832 /nfs/dbraw/zinc/83/28/32/560832832.db2.gz UWZKMADUIXPFRF-YDJIHCHBSA-N 0 0 410.470 3.327 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102895501 560833215 /nfs/dbraw/zinc/83/32/15/560833215.db2.gz NPWSXEHNMRQWQQ-YDJIHCHBSA-N 0 0 409.438 3.025 50 30 HGEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OC ZINC000012111592 560889309 /nfs/dbraw/zinc/88/93/09/560889309.db2.gz YTDJWVBPGAVNBY-OAQYLSRUSA-N 0 0 421.449 3.212 50 30 HGEARN CCOC(=O)C1CCN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)CC1 ZINC000004247675 560893993 /nfs/dbraw/zinc/89/39/93/560893993.db2.gz 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C=CCOc1ccc(CNc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1Cl ZINC000095445314 568611715 /nfs/dbraw/zinc/61/17/15/568611715.db2.gz AYNZMBUXLFJFJE-HZPDHXFCSA-N 0 0 418.925 3.349 50 30 HGEARN C=CCCO[C@@H](C)C(=O)Nc1n[nH]c2ccc(NC(=O)[C@H](C)OCCC=C)cc21 ZINC000095451809 568614959 /nfs/dbraw/zinc/61/49/59/568614959.db2.gz IMESTZXSWIJOGJ-GJZGRUSLSA-N 0 0 400.479 3.402 50 30 HGEARN CCc1c(C(=O)Cn2nc(C(=O)OC)cc2-c2ccccc2C#N)[nH]c(C)c1C(C)=O ZINC000095464690 568622468 /nfs/dbraw/zinc/62/24/68/568622468.db2.gz ZSEYYTCUZWOZEO-UHFFFAOYSA-N 0 0 418.453 3.493 50 30 HGEARN COc1ccc(CCc2nnc(NC(=O)[C@@H](C)N3Cc4ccccc4C3=O)[nH]2)cc1 ZINC000095479044 568632177 /nfs/dbraw/zinc/63/21/77/568632177.db2.gz RBPJGNVUEODOEY-CQSZACIVSA-N 0 0 405.458 3.231 50 30 HGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1 ZINC000012418254 568718688 /nfs/dbraw/zinc/71/86/88/568718688.db2.gz IYHMIKIPMUXVBP-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000005799994 568735303 /nfs/dbraw/zinc/73/53/03/568735303.db2.gz XKACYNJHTFMNRF-UGSOOPFHSA-N 0 0 415.467 3.220 50 30 HGEARN Cc1ccc(C)c2sc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)nc21 ZINC000025054904 568739602 /nfs/dbraw/zinc/73/96/02/568739602.db2.gz ZHUNLBIRRMDKNX-UHFFFAOYSA-N 0 0 414.512 3.044 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC[C@H](c3nc(CCNC(=O)C4CC4)cs3)C2)cc1 ZINC000096373191 568740573 /nfs/dbraw/zinc/74/05/73/568740573.db2.gz HXUNMRGNWVBELS-SFHVURJKSA-N 0 0 408.527 3.103 50 30 HGEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCC2 ZINC000000946510 568754523 /nfs/dbraw/zinc/75/45/23/568754523.db2.gz OEXNCASVOPJMKX-UHFFFAOYSA-N 0 0 401.513 3.145 50 30 HGEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC(C)=O ZINC000001061501 568766248 /nfs/dbraw/zinc/76/62/48/568766248.db2.gz UFKJJGWTNYHADY-YDZHTSKRSA-N 0 0 409.442 3.178 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002487307 568775476 /nfs/dbraw/zinc/77/54/76/568775476.db2.gz HTDIBVVLGLSWGB-SJKOYZFVSA-N 0 0 402.472 3.082 50 30 HGEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1 ZINC000002503054 568777329 /nfs/dbraw/zinc/77/73/29/568777329.db2.gz SOLPQYAZGLLEQL-IBGZPJMESA-N 0 0 403.442 3.466 50 30 HGEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)Cn2nnc(-c3cccs3)n2)c1C#N ZINC000012517315 568840834 /nfs/dbraw/zinc/84/08/34/568840834.db2.gz JMDBXBRTVGCWTR-UHFFFAOYSA-N 0 0 421.461 3.459 50 30 HGEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2O)c1 ZINC000012522799 568842351 /nfs/dbraw/zinc/84/23/51/568842351.db2.gz NUNGAKBIZLNOGK-UHFFFAOYSA-N 0 0 409.467 3.421 50 30 HGEARN C#Cc1cccc(N(CC(=O)NC)C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1 ZINC000058084923 568928455 /nfs/dbraw/zinc/92/84/55/568928455.db2.gz BSCBIRQOWMCZEJ-UHFFFAOYSA-N 0 0 424.497 3.257 50 30 HGEARN COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000001413212 568933548 /nfs/dbraw/zinc/93/35/48/568933548.db2.gz MLACUOPCPKGEAQ-LAUBAEHRSA-N 0 0 411.429 3.457 50 30 HGEARN COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](NC(=O)c1ccccc1)C(C)C)NCC2 ZINC000004090503 568942063 /nfs/dbraw/zinc/94/20/63/568942063.db2.gz XLDFRTCLDGLZMG-SCFJIEIRSA-N 0 0 408.498 3.214 50 30 biogenic HGEARN COc1ccc(C=NNC(=S)SCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 ZINC000004113844 568944313 /nfs/dbraw/zinc/94/43/13/568944313.db2.gz FONKYXUHUHQHFR-QRWLVFNGSA-N 0 0 419.572 3.406 50 30 HGEARN COc1ccc(N2CCN(C(=O)CSCCOc3ccc(C#N)cc3)CC2)cc1 ZINC000015565778 568949542 /nfs/dbraw/zinc/94/95/42/568949542.db2.gz VZIUNFCBHMSFNR-UHFFFAOYSA-N 0 0 411.527 3.028 50 30 HGEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccnc2)C2C(=O)CCCC2=N3)c1 ZINC000004189675 568950300 /nfs/dbraw/zinc/95/03/00/568950300.db2.gz JATLUASRGKYCJN-HXUWFJFHSA-N 0 0 403.442 3.379 50 30 HGEARN C=CCNc1nc([C@]2(C)C[C@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)cs1 ZINC000004229255 568952847 /nfs/dbraw/zinc/95/28/47/568952847.db2.gz ZODBUEYXUFSRTI-UAOJZALGSA-N 0 0 408.520 3.268 50 30 HGEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(Cl)ccc2C)n(C)c1=O ZINC000004250864 568955061 /nfs/dbraw/zinc/95/50/61/568955061.db2.gz DEYQVVCQTHWGTF-UHFFFAOYSA-N 0 0 411.893 3.293 50 30 HGEARN CCCN1C(C(C)=O)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O ZINC000015669410 568961006 /nfs/dbraw/zinc/96/10/06/568961006.db2.gz BZOAEANQDFASBT-UHFFFAOYSA-N 0 0 415.467 3.224 50 30 HGEARN C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC ZINC000004704810 568963800 /nfs/dbraw/zinc/96/38/00/568963800.db2.gz LWKBSVRJFYJPND-LDADJPATSA-N 0 0 421.453 3.100 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)cc1 ZINC000004519824 568963848 /nfs/dbraw/zinc/96/38/48/568963848.db2.gz LTDWRCSFWDVWSY-UHFFFAOYSA-N 0 0 402.505 3.030 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccccc2O)C1=O ZINC000004673158 568963896 /nfs/dbraw/zinc/96/38/96/568963896.db2.gz OGCVEGPXJAIUDE-LJQANCHMSA-N 0 0 402.244 3.148 50 30 HGEARN C=CCSc1nc2nc(N3CCN(C)CC3)ncc2c(Nc2ccc(F)cc2)n1 ZINC000004665099 568964043 /nfs/dbraw/zinc/96/40/43/568964043.db2.gz YPWKCQGSLYCZLU-UHFFFAOYSA-N 0 0 411.510 3.332 50 30 HGEARN CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1cccc(C#N)c1 ZINC000007995949 568967312 /nfs/dbraw/zinc/96/73/12/568967312.db2.gz MSSFZNOCNADZKG-XMMPIXPASA-N 0 0 417.465 3.237 50 30 HGEARN COc1cccc(C(=O)NC(=NCc2ccncc2)Nc2cc(OC)cc(OC)c2)c1 ZINC000015729814 568980448 /nfs/dbraw/zinc/98/04/48/568980448.db2.gz PCGJQDCOMDPMIS-UHFFFAOYSA-N 0 0 420.469 3.315 50 30 HGEARN C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1cc(Br)ccc1O ZINC000009235901 568986232 /nfs/dbraw/zinc/98/62/32/568986232.db2.gz KLFNYFRONVNXNG-UHFFFAOYSA-N 0 0 423.336 3.314 50 30 HGEARN COc1cc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC#N)cc2c1OCO2 ZINC000085412683 568986523 /nfs/dbraw/zinc/98/65/23/568986523.db2.gz GPTHIQKGIYNJCG-UHFFFAOYSA-N 0 0 423.454 3.316 50 30 HGEARN NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000001455653 568987116 /nfs/dbraw/zinc/98/71/16/568987116.db2.gz YEPRCXGNJDVZIP-KEBDBYFISA-N 0 0 400.305 3.469 50 30 HGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cn2nnc(-c3ccccc3)n2)c1C#N ZINC000008325916 568991541 /nfs/dbraw/zinc/99/15/41/568991541.db2.gz MRZQBEFLDCUALT-UHFFFAOYSA-N 0 0 411.469 3.317 50 30 HGEARN C#CCN(CC=C)C(=O)c1ccccc1OC1CCN(C(=O)c2cccnc2)CC1 ZINC000011812699 568992467 /nfs/dbraw/zinc/99/24/67/568992467.db2.gz QAFVQBDLYQHMQB-UHFFFAOYSA-N 0 0 403.482 3.027 50 30 HGEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000012343843 568995014 /nfs/dbraw/zinc/99/50/14/568995014.db2.gz OJWFSRXCOQSXHH-PTNGSMBKSA-N 0 0 424.507 3.287 50 30 HGEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000001476212 569000102 /nfs/dbraw/zinc/00/01/02/569000102.db2.gz QKGUGZOIIZVBPM-HNNXBMFYSA-N 0 0 405.834 3.169 50 30 HGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000000623376 569005944 /nfs/dbraw/zinc/00/59/44/569005944.db2.gz JSRMAMANBUQNAB-UHFFFAOYSA-N 0 0 409.467 3.085 50 30 HGEARN N#Cc1cc([N+](=O)[O-])cn(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1=O ZINC000012855003 569010919 /nfs/dbraw/zinc/01/09/19/569010919.db2.gz BOUABBDFVKUSAT-FQEVSTJZSA-N 0 0 422.828 3.187 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cccc(F)c2)NCc2cccnc2)cc1 ZINC000015828097 569011733 /nfs/dbraw/zinc/01/17/33/569011733.db2.gz ONXNKCADWQRVIZ-UHFFFAOYSA-N 0 0 419.460 3.064 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)c(C)c2)NC[C@@H]2CCCO2)cc1 ZINC000015828128 569011788 /nfs/dbraw/zinc/01/17/88/569011788.db2.gz FMBQETSYLJWICJ-QFIPXVFZSA-N 0 0 422.529 3.126 50 30 HGEARN C#CCOc1c(Cl)cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OCC ZINC000020060512 569018630 /nfs/dbraw/zinc/01/86/30/569018630.db2.gz ACSDSZULKUQNKT-UHFFFAOYSA-N 0 0 416.865 3.405 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000015894381 569019937 /nfs/dbraw/zinc/01/99/37/569019937.db2.gz GIYIGOFMLVUBPI-FWRKBDRZSA-N 0 0 418.515 3.060 50 30 HGEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(C#N)c1 ZINC000006258474 569035932 /nfs/dbraw/zinc/03/59/32/569035932.db2.gz UPXARMSRKLZMKU-UHFFFAOYSA-N 0 0 413.499 3.384 50 30 HGEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)N4CCCCC4)CC3)c2cc1OC ZINC000035457496 569037798 /nfs/dbraw/zinc/03/77/98/569037798.db2.gz GXLXWZCNYUEXMW-UHFFFAOYSA-N 0 0 408.502 3.353 50 30 HGEARN COc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1 ZINC000035672602 569048577 /nfs/dbraw/zinc/04/85/77/569048577.db2.gz BTXPVFJBSUAPAA-FQEVSTJZSA-N 0 0 405.458 3.102 50 30 HGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000102787615 569050311 /nfs/dbraw/zinc/05/03/11/569050311.db2.gz FNTKEFNELWQADV-HAVVHWLPSA-N 0 0 423.441 3.353 50 30 HGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C ZINC000253497745 569058265 /nfs/dbraw/zinc/05/82/65/569058265.db2.gz JKQQZJHNUVDHKP-QKSXVSAESA-N 0 0 406.494 3.472 50 30 HGEARN COc1ccccc1N1/C(=N/C(=O)CC2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000006658797 569083542 /nfs/dbraw/zinc/08/35/42/569083542.db2.gz GJIKXCDCHXUCEZ-WLOXRLQYSA-N 0 0 422.572 3.267 50 30 HGEARN C=CCNc1sc(S(=O)(=O)CCC)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000006751893 569110652 /nfs/dbraw/zinc/11/06/52/569110652.db2.gz PELSMYIRDPIRGI-UHFFFAOYSA-N 0 0 400.547 3.066 50 30 HGEARN C=CCOc1cccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)c1 ZINC000006753202 569111737 /nfs/dbraw/zinc/11/17/37/569111737.db2.gz RFJHRCJQXDTBGM-QFIPXVFZSA-N 0 0 405.454 3.193 50 30 HGEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000006947186 569188574 /nfs/dbraw/zinc/18/85/74/569188574.db2.gz BRNSDDNONLGGDL-UHFFFAOYSA-N 0 0 414.878 3.235 50 30 HGEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170596376 569241930 /nfs/dbraw/zinc/24/19/30/569241930.db2.gz HDOSYAIZTQHEGO-OAHLLOKOSA-N 0 0 423.460 3.472 50 30 HGEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 ZINC000170596487 569241994 /nfs/dbraw/zinc/24/19/94/569241994.db2.gz QHLRBVOSMWBPDF-KNQAVFIVSA-N 0 0 419.525 3.463 50 30 HGEARN C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616941 569247537 /nfs/dbraw/zinc/24/75/37/569247537.db2.gz ZCXJFGLFDILMEQ-IRXDYDNUSA-N 0 0 412.515 3.020 50 30 HGEARN CC(C)CCN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(C)(=O)=O ZINC000017113071 569274817 /nfs/dbraw/zinc/27/48/17/569274817.db2.gz TWOKNCTYLPMWMI-QGZVFWFLSA-N 0 0 416.543 3.105 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1F ZINC000006157335 569279645 /nfs/dbraw/zinc/27/96/45/569279645.db2.gz FQBDVQQPVJWYTM-HXUWFJFHSA-N 0 0 419.412 3.403 50 30 HGEARN Cc1cccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)c1 ZINC000002096504 569280950 /nfs/dbraw/zinc/28/09/50/569280950.db2.gz PMMQZLJFSWUJHN-HMHIXTCJSA-N 0 0 400.482 3.341 50 30 biogenic HGEARN COc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)cc1 ZINC000002107629 569283224 /nfs/dbraw/zinc/28/32/24/569283224.db2.gz UQWSTIXRTNXJIH-HMHIXTCJSA-N 0 0 416.481 3.041 50 30 biogenic HGEARN O=C1CN(/N=C/c2c(F)cccc2Cl)C(=O)[C@@H]2Cc3c([nH]c4ccccc43)CN12 ZINC000002151699 569290027 /nfs/dbraw/zinc/29/00/27/569290027.db2.gz QXKVJIYGCXRHBQ-TVLIKWEDSA-N 0 0 410.836 3.090 50 30 biogenic HGEARN N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000002198695 569294764 /nfs/dbraw/zinc/29/47/64/569294764.db2.gz SMMPVNCJADPTIM-UHFFFAOYSA-N 0 0 402.454 3.494 50 30 HGEARN CC(C)Cc1ncn(Cc2cc(F)ccc2C#N)c(=O)c1I ZINC000240707736 569295189 /nfs/dbraw/zinc/29/51/89/569295189.db2.gz HQGZOFIBJKLSHD-UHFFFAOYSA-N 0 0 411.218 3.105 50 30 HGEARN C#CCNC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1 ZINC000007692209 569301309 /nfs/dbraw/zinc/30/13/09/569301309.db2.gz OLIVUYYDWJEDMQ-UHFFFAOYSA-N 0 0 401.875 3.014 50 30 HGEARN COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000252617686 569301612 /nfs/dbraw/zinc/30/16/12/569301612.db2.gz KYIJVHKIISOPSZ-GOSISDBHSA-N 0 0 410.499 3.004 50 30 HGEARN CCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2ccccc2OC)n1 ZINC000007787297 569310592 /nfs/dbraw/zinc/31/05/92/569310592.db2.gz OKQYSUFWJPMJQW-UHFFFAOYSA-N 0 0 419.528 3.296 50 30 HGEARN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O ZINC000252639516 569317782 /nfs/dbraw/zinc/31/77/82/569317782.db2.gz YLCRGWSMPLZJLB-UHFFFAOYSA-N 0 0 411.510 3.012 50 30 HGEARN C=CCc1cc(C(=O)Nc2ccc(F)cc2C(=O)N(C)OC)cc(OC)c1OC ZINC000253422915 569367927 /nfs/dbraw/zinc/36/79/27/569367927.db2.gz IMUFTZWGLLNDGZ-UHFFFAOYSA-N 0 0 402.422 3.457 50 30 HGEARN CCOc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000002390342 569393605 /nfs/dbraw/zinc/39/36/05/569393605.db2.gz CDKJKYXMDMEIDH-GOSISDBHSA-N 0 0 416.481 3.306 50 30 HGEARN CN(CC(=O)Nc1cc(Cl)cc2cccnc21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000013010968 569407339 /nfs/dbraw/zinc/40/73/39/569407339.db2.gz MVFLPWYYYOSFNR-UHFFFAOYSA-N 0 0 414.874 3.019 50 30 HGEARN Cc1oc2ncn(Cc3ccc(C#N)cc3)c(=O)c2c1C(=O)OCc1ccc(C#N)cc1 ZINC000013028334 569407502 /nfs/dbraw/zinc/40/75/02/569407502.db2.gz SJTJVHYJUVTWBU-UHFFFAOYSA-N 0 0 424.416 3.447 50 30 HGEARN N#Cc1ccc(Nc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1Cl ZINC000013109987 569409125 /nfs/dbraw/zinc/40/91/25/569409125.db2.gz LPIBHKDRDOJVJY-UHFFFAOYSA-N 0 0 418.862 3.117 50 30 HGEARN CCC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000070681107 569413323 /nfs/dbraw/zinc/41/33/23/569413323.db2.gz VGZRXZORRFZAKE-XOFCBUOASA-N 0 0 416.489 3.416 50 30 biogenic HGEARN Cc1c(C(=O)N[C@H]2CCCN(CC(F)(F)F)C2)nnn1-c1cccc2cnccc21 ZINC000328591810 569415141 /nfs/dbraw/zinc/41/51/41/569415141.db2.gz NYUIPCPBBBCVBS-HNNXBMFYSA-N 0 0 418.423 3.455 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)c1 ZINC000045939628 571040531 /nfs/dbraw/zinc/04/05/31/571040531.db2.gz MPTSGQLPBKYXHE-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN C[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008538331 571075160 /nfs/dbraw/zinc/07/51/60/571075160.db2.gz CTEUAVWTMUTOPL-LBPRGKRZSA-N 0 0 408.332 3.406 50 30 HGEARN O=C(COc1ncn(-c2ccccc2)n1)N/C=N\OCc1ccc(Cl)cc1Cl ZINC000008762690 571114378 /nfs/dbraw/zinc/11/43/78/571114378.db2.gz AVBOJDOIVRQTDP-UHFFFAOYSA-N 0 0 420.256 3.229 50 30 HGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccs3)n1C(C)C)c2=O ZINC000039404050 571131981 /nfs/dbraw/zinc/13/19/81/571131981.db2.gz JIAZNZUYQFFFLN-HKOYGPOVSA-N 0 0 403.467 3.213 50 30 HGEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccc(O)cc3O)nc21 ZINC000008934613 571163687 /nfs/dbraw/zinc/16/36/87/571163687.db2.gz KOILQLDHJUVINQ-UWVJOHFNSA-N 0 0 413.235 3.136 50 30 HGEARN COc1cc(OC)cc(C(=O)N2CCC(C(=O)Oc3ccc(C#N)cc3OC)CC2)c1 ZINC000040129782 571175887 /nfs/dbraw/zinc/17/58/87/571175887.db2.gz QCFCZVBSHQOMRP-UHFFFAOYSA-N 0 0 424.453 3.042 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009068654 571218189 /nfs/dbraw/zinc/21/81/89/571218189.db2.gz PMQWOXADWIRAGO-FPOVZHCZSA-N 0 0 423.465 3.461 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(O)c(OC)c3)C2)cc1 ZINC000009087332 571219747 /nfs/dbraw/zinc/21/97/47/571219747.db2.gz WXVOWLFHLDTAFR-IVZQSRNASA-N 0 0 418.453 3.417 50 30 HGEARN N#CCCN(C(=O)CSc1nnnn1-c1cccc(F)c1)c1cccc(Cl)c1 ZINC000009125817 571226451 /nfs/dbraw/zinc/22/64/51/571226451.db2.gz RDUVTMWHDHYMMS-UHFFFAOYSA-N 0 0 416.869 3.494 50 30 HGEARN Cc1cc(C)c2c(n1)sc(C(=O)NCCCc1[nH]nc(N)c1C#N)c2-n1cccc1 ZINC000009378489 571253422 /nfs/dbraw/zinc/25/34/22/571253422.db2.gz KDZCYUCHAOKXLP-UHFFFAOYSA-N 0 0 419.514 3.243 50 30 HGEARN CC(C)(C)OC(=O)NC(C)(C)c1noc(Cn2cc(C#N)c(=O)c3ccccc32)n1 ZINC000070012128 571254212 /nfs/dbraw/zinc/25/42/12/571254212.db2.gz HVYZTTXWADDHLE-UHFFFAOYSA-N 0 0 409.446 3.064 50 30 HGEARN Cc1ccc(N2C(=O)N[C@H](c3ccc(C#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1 ZINC000008735227 132332865 /nfs/dbraw/zinc/33/28/65/132332865.db2.gz APJOYQASBRFYBA-JOCHJYFZSA-N 0 0 416.481 3.270 50 30 HGEARN COc1ccc(N2CSc3nc(-c4cccc(OC)c4)c(C#N)c(=O)n3C2)cc1 ZINC000013690549 132458927 /nfs/dbraw/zinc/45/89/27/132458927.db2.gz WLCGTVLLGORREQ-UHFFFAOYSA-N 0 0 406.467 3.326 50 30 HGEARN C#CCN(Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F)C1CCCCC1 ZINC000020907173 518262736 /nfs/dbraw/zinc/26/27/36/518262736.db2.gz XKYYXXQVSOVQSN-UHFFFAOYSA-N 0 0 403.523 3.242 50 30 HGEARN C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2c(CC)oc3ccccc32)cc1 ZINC000012979198 518287476 /nfs/dbraw/zinc/28/74/76/518287476.db2.gz JDSALQLZNDPKBQ-UHFFFAOYSA-N 0 0 410.495 3.179 50 30 HGEARN C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)c1nc2c(s1)CCCC2 ZINC000036835238 518732074 /nfs/dbraw/zinc/73/20/74/518732074.db2.gz FHHUXGDUUVSMAG-QKKBWIMNSA-N 0 0 416.547 3.042 50 30 HGEARN C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1 ZINC000027023089 519019445 /nfs/dbraw/zinc/01/94/45/519019445.db2.gz BUHJUJGGZLVVBN-RCCKNPSSSA-N 0 0 416.502 3.128 50 30 HGEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000020898469 519052737 /nfs/dbraw/zinc/05/27/37/519052737.db2.gz GSXNHNZISBFFEM-UHFFFAOYSA-N 0 0 414.527 3.432 50 30 HGEARN C=CCOc1ccccc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000032618648 519065340 /nfs/dbraw/zinc/06/53/40/519065340.db2.gz QZAYUOCPFBGENE-UHFFFAOYSA-N 0 0 410.499 3.321 50 30 HGEARN C=CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccccc3)c(C)n2c1=O ZINC000027460288 519066323 /nfs/dbraw/zinc/06/63/23/519066323.db2.gz KTQSKBYMNWKSLQ-RCCKNPSSSA-N 0 0 416.502 3.128 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCCC)c(OC)c1 ZINC000046017824 519080251 /nfs/dbraw/zinc/08/02/51/519080251.db2.gz OGITYXGPRRNVPT-AWEZNQCLSA-N 0 0 415.515 3.330 50 30 HGEARN C=CCc1cccc([C@H]2OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)c1OC(C)=O ZINC000021091257 519143220 /nfs/dbraw/zinc/14/32/20/519143220.db2.gz HUWGRDUJVOVCOR-OAQYLSRUSA-N 0 0 409.398 3.488 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2cccc(Cl)c2)c1=O ZINC000037279725 519158113 /nfs/dbraw/zinc/15/81/13/519158113.db2.gz WSCKNYZMMKGDNE-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2OC)n(-c2cccc(Cl)c2)c1=O ZINC000037559205 519158371 /nfs/dbraw/zinc/15/83/71/519158371.db2.gz JFLMDDFSLITRPM-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(COc2ccccc2F)nnc1SCc1nnnn1-c1ccccc1 ZINC000032741587 519190695 /nfs/dbraw/zinc/19/06/95/519190695.db2.gz BAUSREDCLRQTCG-UHFFFAOYSA-N 0 0 423.477 3.450 50 30 HGEARN CC(C)NC(=O)c1ccc2c(c1)nc(SCC#N)n(CCc1ccccc1)c2=O ZINC000033074229 519718203 /nfs/dbraw/zinc/71/82/03/519718203.db2.gz HRDYSBBUYVIUOR-UHFFFAOYSA-N 0 0 406.511 3.393 50 30 HGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002055084 519972200 /nfs/dbraw/zinc/97/22/00/519972200.db2.gz BUGAFGQHMXUBNS-OAQYLSRUSA-N 0 0 415.486 3.339 50 30 HGEARN CCN(CC)C(=O)CSc1nnc(SCC(=O)Nc2cccc(C#N)c2)s1 ZINC000032947353 520495641 /nfs/dbraw/zinc/49/56/41/520495641.db2.gz JBTBEQXEAQPHQA-UHFFFAOYSA-N 0 0 421.573 3.101 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3cccc(F)c3)C2=O)cc1 ZINC000100563747 521037223 /nfs/dbraw/zinc/03/72/23/521037223.db2.gz JTWMCFQHSGFQSA-QGZVFWFLSA-N 0 0 401.463 3.497 50 30 HGEARN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000020445211 521481771 /nfs/dbraw/zinc/48/17/71/521481771.db2.gz JPRNHRXTSSLUMC-FTFAEBDGSA-N 0 0 414.980 3.373 50 30 HGEARN CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000257358169 521767356 /nfs/dbraw/zinc/76/73/56/521767356.db2.gz RZXSSIOLRGVQEQ-IOWUDHOTSA-N 0 0 418.530 3.164 50 30 HGEARN CCc1ccccc1NC(=O)CN1CCCN(Cc2cccc(OC)c2)S1(=O)=O ZINC000021921870 521805694 /nfs/dbraw/zinc/80/56/94/521805694.db2.gz KTWYWOZDPUTROD-UHFFFAOYSA-N 0 0 417.531 3.298 50 30 HGEARN CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1Br ZINC000015029952 521972082 /nfs/dbraw/zinc/97/20/82/521972082.db2.gz LZJDBWBZBKIEBK-UHFFFAOYSA-N 0 0 422.304 3.018 50 30 HGEARN COCCC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000227144218 522937443 /nfs/dbraw/zinc/93/74/43/522937443.db2.gz SKOLYPMRCNOXOE-FQEVSTJZSA-N 0 0 402.447 3.387 50 30 HGEARN COc1cc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Cl)cc2)cc(OC)c1OC ZINC000016741647 522963590 /nfs/dbraw/zinc/96/35/90/522963590.db2.gz DFBCDTXPBJQOPD-MRXNPFEDSA-N 0 0 403.818 3.232 50 30 HGEARN COCCCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859599 523272526 /nfs/dbraw/zinc/27/25/26/523272526.db2.gz VQLLULNJHBDDBL-SMNQVOTKSA-N 0 0 416.524 3.384 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 ZINC000009662079 523277089 /nfs/dbraw/zinc/27/70/89/523277089.db2.gz PFCFZDWSSUIBNV-IBGZPJMESA-N 0 0 422.437 3.451 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000017159934 523277696 /nfs/dbraw/zinc/27/76/96/523277696.db2.gz OWSSSAQOGWFIIV-IBGZPJMESA-N 0 0 415.442 3.220 50 30 HGEARN COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000000872363 523471821 /nfs/dbraw/zinc/47/18/21/523471821.db2.gz RGELOVVERDOYPM-DVCONVQISA-N 0 0 417.918 3.398 50 30 HGEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N[C@@H](c1nccn1C)c1ccccc1 ZINC000022261291 523478881 /nfs/dbraw/zinc/47/88/81/523478881.db2.gz IAHZRIUFYQHIOW-QFBILLFUSA-N 0 0 412.453 3.345 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(F)cc1 ZINC000239203157 523664270 /nfs/dbraw/zinc/66/42/70/523664270.db2.gz RVGWJOXGNATDKJ-JLBUNGTFSA-N 0 0 415.461 3.390 50 30 HGEARN COc1ccc(CN(C)[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000026472814 524009421 /nfs/dbraw/zinc/00/94/21/524009421.db2.gz YNCUUUNRESRMPN-MRXNPFEDSA-N 0 0 403.523 3.218 50 30 HGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O ZINC000032666266 524033805 /nfs/dbraw/zinc/03/38/05/524033805.db2.gz KHGUGXCLQZZDCU-TYYSXUNWSA-N 0 0 415.493 3.261 50 30 HGEARN COc1ccccc1C(=O)N[C@H](C(=O)OCc1cn2ccccc2c1C#N)C(C)C ZINC000032895992 524353851 /nfs/dbraw/zinc/35/38/51/524353851.db2.gz CBJOWTFOUXUSEQ-NRFANRHFSA-N 0 0 405.454 3.317 50 30 HGEARN COc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)cc1 ZINC000040286382 524432559 /nfs/dbraw/zinc/43/25/59/524432559.db2.gz MPVHYHDCNITKHU-QFIPXVFZSA-N 0 0 420.469 3.027 50 30 HGEARN Cc1cccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000034863288 524731947 /nfs/dbraw/zinc/73/19/47/524731947.db2.gz PBMWBGRIPYPEOZ-UHFFFAOYSA-N 0 0 415.515 3.263 50 30 HGEARN COc1ccc(OC)c([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3nnnn32)c1 ZINC000009660416 524909949 /nfs/dbraw/zinc/90/99/49/524909949.db2.gz JSQPSTVFVCFQQL-QKKBWIMNSA-N 0 0 403.442 3.106 50 30 HGEARN COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1OC ZINC000218009018 525116429 /nfs/dbraw/zinc/11/64/29/525116429.db2.gz LKDAYTAXNUOYEO-OAQYLSRUSA-N 0 0 406.486 3.489 50 30 biogenic HGEARN Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 ZINC000024611520 525176336 /nfs/dbraw/zinc/17/63/36/525176336.db2.gz ATSHGDJKJQQFLW-UHFFFAOYSA-N 0 0 411.527 3.242 50 30 HGEARN Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)no1 ZINC000039995751 525228585 /nfs/dbraw/zinc/22/85/85/525228585.db2.gz LPTMHTVCGPPSLE-AEZGRPFRSA-N 0 0 411.336 3.224 50 30 HGEARN Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)NCCN3CCOCC3)cc2oc1=O ZINC000020548073 525676554 /nfs/dbraw/zinc/67/65/54/525676554.db2.gz QULBQSFLJCLLBK-AWEZNQCLSA-N 0 0 408.882 3.119 50 30 HGEARN COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C3CCCC3)C(C)=C2C(C)=O)c1 ZINC000020568728 525831624 /nfs/dbraw/zinc/83/16/24/525831624.db2.gz VGGYLDRCVZLTKY-FQEVSTJZSA-N 0 0 424.419 3.374 50 30 HGEARN Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000019999093 525984888 /nfs/dbraw/zinc/98/48/88/525984888.db2.gz QNSZLRKWVZJHRD-NRFANRHFSA-N 0 0 424.497 3.115 50 30 HGEARN Cc1ccc2nc(NCCCOC(C)C)c(/C=N/CCCOC(C)C)c(=O)n2c1 ZINC000006860223 526254225 /nfs/dbraw/zinc/25/42/25/526254225.db2.gz ITZVGTKNWLAPPE-OEAKJJBVSA-N 0 0 402.539 3.464 50 30 HGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000032913497 526526064 /nfs/dbraw/zinc/52/60/64/526526064.db2.gz LGRHMXUZNYFHPU-UHFFFAOYSA-N 0 0 423.408 3.128 50 30 HGEARN N#Cc1c(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)sc2c1CCCC2 ZINC000032103547 526527882 /nfs/dbraw/zinc/52/78/82/526527882.db2.gz KXHXPWYLVMERKU-UHFFFAOYSA-N 0 0 414.508 3.251 50 30 HGEARN O=C(CCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035361691 526579769 /nfs/dbraw/zinc/57/97/69/526579769.db2.gz VPRXOPAKGGJZQE-UHFFFAOYSA-N 0 0 410.499 3.210 50 30 HGEARN NC(=O)[C@H]1CC(C(=O)Nc2cccc(C#Cc3cccs3)c2)=NN1c1ccccc1 ZINC000030770468 526999594 /nfs/dbraw/zinc/99/95/94/526999594.db2.gz UUPDSEKGRKOFHX-OAQYLSRUSA-N 0 0 414.490 3.207 50 30 HGEARN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(O)c(O)c1)C1c3ccccc3C2c2ccccc21 ZINC000015228150 527117544 /nfs/dbraw/zinc/11/75/44/527117544.db2.gz LBBMUPKRLNLZOC-VOVWPHFWSA-N 0 0 410.429 3.324 50 30 HGEARN O=C(C=CNc1ccccc1C(=O)OCC(=O)N1CCc2ccccc21)C(F)(F)F ZINC000009670534 527597749 /nfs/dbraw/zinc/59/77/49/527597749.db2.gz VEGPOLLXZFENEL-PKNBQFBNSA-N 0 0 418.371 3.490 50 30 HGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000000707250 557064610 /nfs/dbraw/zinc/06/46/10/557064610.db2.gz VRLKODFHMHKDIM-ZQFKLAOWSA-N 0 0 423.424 3.165 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000000826255 557093837 /nfs/dbraw/zinc/09/38/37/557093837.db2.gz TZGLDJQIROTKCV-GOSISDBHSA-N 0 0 415.486 3.489 50 30 HGEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)o1 ZINC000001186050 557233784 /nfs/dbraw/zinc/23/37/84/557233784.db2.gz WQLNYCZLDSBSRE-UDWIEESQSA-N 0 0 415.427 3.484 50 30 HGEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cn2)cc1 ZINC000001240127 557250828 /nfs/dbraw/zinc/25/08/28/557250828.db2.gz BXZUIDVBJBUILK-MRXNPFEDSA-N 0 0 403.232 3.342 50 30 HGEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000002382045 557342235 /nfs/dbraw/zinc/34/22/35/557342235.db2.gz QLIIKCMWWXMVBA-UHFFFAOYSA-N 0 0 406.463 3.204 50 30 HGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002801454 557390804 /nfs/dbraw/zinc/39/08/04/557390804.db2.gz BZPCQXXOPZSIQG-HXUWFJFHSA-N 0 0 413.470 3.021 50 30 HGEARN Cc1ccc(S(=O)(=O)OCCOCCOC(=O)c2c(C)cc(C)cc2C)cc1 ZINC000003123179 557448562 /nfs/dbraw/zinc/44/85/62/557448562.db2.gz VJMUOQVCQLBXMC-UHFFFAOYSA-N 0 0 406.500 3.499 50 30 HGEARN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004213372 557529188 /nfs/dbraw/zinc/52/91/88/557529188.db2.gz JKQQZJHNUVDHKP-FQJIPJFPSA-N 0 0 406.494 3.472 50 30 in-man HGEARN Cc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1 ZINC000004323152 557541029 /nfs/dbraw/zinc/54/10/29/557541029.db2.gz WJNRMXNMRIWLGW-OEAKJJBVSA-N 0 0 407.453 3.345 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccn2)c1 ZINC000004629658 557574377 /nfs/dbraw/zinc/57/43/77/557574377.db2.gz IPQSNUJXDYOJIX-FQEVSTJZSA-N 0 0 410.470 3.484 50 30 HGEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000004915770 557613957 /nfs/dbraw/zinc/61/39/57/557613957.db2.gz STKIJXGXZBCVCN-CVEARBPZSA-N 0 0 423.465 3.422 50 30 HGEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1 ZINC000004986695 557621021 /nfs/dbraw/zinc/62/10/21/557621021.db2.gz FDGJVJCEALNUMP-WMLDXEAASA-N 0 0 421.449 3.437 50 30 HGEARN COc1ccccc1C(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1C1=[NH+]CCCCC1 ZINC000006174940 557692865 /nfs/dbraw/zinc/69/28/65/557692865.db2.gz NYGCXRPDPAFIFK-ZZEZOPTASA-N 0 0 404.470 3.203 50 30 HGEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000006224749 557694886 /nfs/dbraw/zinc/69/48/86/557694886.db2.gz GASDSLDMLWEUMG-RPJLVFAOSA-N 0 0 404.289 3.319 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1 ZINC000002699861 557741653 /nfs/dbraw/zinc/74/16/53/557741653.db2.gz JWLSCWOLRSQPEN-CTNGQTDRSA-N 0 0 413.495 3.377 50 30 HGEARN CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(F)cc1 ZINC000004335528 558261901 /nfs/dbraw/zinc/26/19/01/558261901.db2.gz ASJLBYGIMARDMJ-UHFFFAOYSA-N 0 0 401.463 3.398 50 30 HGEARN O=C1/C(=N\c2cccc(Br)c2)c2ccccc2N1CN1CCOCC1 ZINC000020065197 558330328 /nfs/dbraw/zinc/33/03/28/558330328.db2.gz CLHWIZMAIDVZIR-UZYVYHOESA-N 0 0 400.276 3.206 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccs1 ZINC000012319909 558382085 /nfs/dbraw/zinc/38/20/85/558382085.db2.gz OXXABRSZRPTLBM-GYOIFBIXSA-N 0 0 403.500 3.313 50 30 HGEARN N#Cc1c2c(sc1NC(=O)Cn1c(=O)onc1-c1cccs1)CCCCC2 ZINC000072033697 558434586 /nfs/dbraw/zinc/43/45/86/558434586.db2.gz CUSYVRHPMUZCAM-UHFFFAOYSA-N 0 0 400.485 3.406 50 30 HGEARN CN(C)c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004358376 558446567 /nfs/dbraw/zinc/44/65/67/558446567.db2.gz SAGHABDTARCTAQ-HAVVHWLPSA-N 0 0 408.554 3.364 50 30 HGEARN COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)c(OC)c1 ZINC000004383855 558481784 /nfs/dbraw/zinc/48/17/84/558481784.db2.gz YFHRBAKPGNWNID-HXUWFJFHSA-N 0 0 416.441 3.095 50 30 HGEARN C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013059771 558509669 /nfs/dbraw/zinc/50/96/69/558509669.db2.gz SAFAHASDXSDDLB-CYBMUJFWSA-N 0 0 421.906 3.217 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000013217161 558526253 /nfs/dbraw/zinc/52/62/53/558526253.db2.gz OVCRCSOTIZSCDI-FQEVSTJZSA-N 0 0 410.470 3.341 50 30 HGEARN CN1c2ccsc2C(=O)/C(=C\N=[S@@](C)(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000013466267 558533281 /nfs/dbraw/zinc/53/32/81/558533281.db2.gz PGPMMJUGSNAHBT-JEAXJQIYSA-N 0 0 416.933 3.362 50 30 HGEARN COc1ccc2ccc(OC)c(CN=Nc3ncc(F)c(N4CCOCC4)n3)c2c1 ZINC000004544235 558664330 /nfs/dbraw/zinc/66/43/30/558664330.db2.gz VWHJBZGIZIJXKA-WYMPLXKRSA-N 0 0 411.437 3.069 50 30 HGEARN Cc1nc2ccc(C(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)cc2nc1C ZINC000032883783 558727314 /nfs/dbraw/zinc/72/73/14/558727314.db2.gz NGMHTKMFLRAKRK-UHFFFAOYSA-N 0 0 417.513 3.161 50 30 HGEARN C[C@H]1CCCC[C@@H]1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000015396054 558737805 /nfs/dbraw/zinc/73/78/05/558737805.db2.gz CRGBQEFEJRYLLU-UWJYYQICSA-N 0 0 411.527 3.448 50 30 HGEARN N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NCCCSc2ccccc2)CC1 ZINC000072308154 558768824 /nfs/dbraw/zinc/76/88/24/558768824.db2.gz PGWXRMONMJDTAE-QFIPXVFZSA-N 0 0 408.571 3.167 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccnc2)cc1F ZINC000016736496 558802701 /nfs/dbraw/zinc/80/27/01/558802701.db2.gz AVDYJLJQLXPGPF-FQEVSTJZSA-N 0 0 419.412 3.403 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccnc2)cc1F ZINC000016736492 558802735 /nfs/dbraw/zinc/80/27/35/558802735.db2.gz AVDYJLJQLXPGPF-HXUWFJFHSA-N 0 0 419.412 3.403 50 30 HGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000017146503 558824112 /nfs/dbraw/zinc/82/41/12/558824112.db2.gz MDVRRCABXVFVOC-FQEVSTJZSA-N 0 0 411.454 3.319 50 30 HGEARN COc1ccc2[nH]cc(CCNC(=NC(=O)C(C)C)Nc3nc(C)cc(C)n3)c2c1 ZINC000018063568 558830273 /nfs/dbraw/zinc/83/02/73/558830273.db2.gz HEJHDWMQXIBSNJ-UHFFFAOYSA-N 0 0 408.506 3.366 50 30 HGEARN C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(=O)NC1=S ZINC000004593552 558831712 /nfs/dbraw/zinc/83/17/12/558831712.db2.gz SEXGIEBCSZPANH-OXQOHEQNSA-N 0 0 414.487 3.156 50 30 HGEARN CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccccc3)nc(N3CCCC3)c2CO1 ZINC000071282910 558864298 /nfs/dbraw/zinc/86/42/98/558864298.db2.gz CHIDJJQPYITWCY-UHFFFAOYSA-N 0 0 420.513 3.100 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000004717934 558916044 /nfs/dbraw/zinc/91/60/44/558916044.db2.gz ACYJYGQSIPADMS-MRUHUIDDSA-N 0 0 409.438 3.082 50 30 HGEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)c1 ZINC000021799869 558951747 /nfs/dbraw/zinc/95/17/47/558951747.db2.gz GMMFLDHCZZAWTK-BQYQJAHWSA-N 0 0 404.426 3.281 50 30 HGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)C2CC2)CC1 ZINC000011217231 558992217 /nfs/dbraw/zinc/99/22/17/558992217.db2.gz JYIVKGIUSVEEGI-QFIPXVFZSA-N 0 0 423.538 3.226 50 30 HGEARN C[C@@H](Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1 ZINC000023039751 558992815 /nfs/dbraw/zinc/99/28/15/558992815.db2.gz NUERQPNXHVDKLZ-MRXNPFEDSA-N 0 0 412.515 3.172 50 30 HGEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)o1 ZINC000023118467 559013407 /nfs/dbraw/zinc/01/34/07/559013407.db2.gz ZMXSTKPUHGSJRM-UHFFFAOYSA-N 0 0 408.458 3.438 50 30 HGEARN C[C@@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2S1 ZINC000023184910 559030426 /nfs/dbraw/zinc/03/04/26/559030426.db2.gz ZOPADRGHWQRALU-OAHLLOKOSA-N 0 0 415.540 3.096 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1 ZINC000085945370 559057937 /nfs/dbraw/zinc/05/79/37/559057937.db2.gz AOLOOZXZYGHWGT-LJQANCHMSA-N 0 0 407.426 3.153 50 30 HGEARN CC(=CC(=O)Nc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000101156534 559143601 /nfs/dbraw/zinc/14/36/01/559143601.db2.gz UIENFXXWEZOEPP-ZDLGFXPLSA-N 0 0 402.323 3.228 50 30 HGEARN N#Cc1ccsc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000014200017 559156382 /nfs/dbraw/zinc/15/63/82/559156382.db2.gz HDOIXNSEFQETOW-UHFFFAOYSA-N 0 0 411.508 3.449 50 30 HGEARN C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1ccc2ccccc2c1 ZINC000023617450 559178227 /nfs/dbraw/zinc/17/82/27/559178227.db2.gz CXLLIPQZIFTEDT-INIZCTEOSA-N 0 0 407.495 3.355 50 30 HGEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000100213213 559178284 /nfs/dbraw/zinc/17/82/84/559178284.db2.gz PEUKKNBVCVXXGO-BIBRTQAFSA-N 0 0 411.483 3.453 50 30 HGEARN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Oc2ccccc2C#N)ccc1C ZINC000004846962 559190352 /nfs/dbraw/zinc/19/03/52/559190352.db2.gz XERIOJCLPUZIRA-MRXNPFEDSA-N 0 0 415.515 3.303 50 30 HGEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NCc1ccccc1 ZINC000005106772 559245974 /nfs/dbraw/zinc/24/59/74/559245974.db2.gz FJGJZODXQDSMAD-UHFFFAOYSA-N 0 0 404.495 3.472 50 30 HGEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1ccccc1NC2=O ZINC000005117145 559247302 /nfs/dbraw/zinc/24/73/02/559247302.db2.gz OTQWJCGXPCYAHK-HSZRJFAPSA-N 0 0 410.470 3.064 50 30 HGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001082002 559286523 /nfs/dbraw/zinc/28/65/23/559286523.db2.gz KOGOULSZJIEAKJ-OXQOHEQNSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000005203446 560538370 /nfs/dbraw/zinc/53/83/70/560538370.db2.gz RQYVNOMPACBLME-OVGZCAFISA-N 0 0 410.536 3.398 50 30 HGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cccc(C)c2O)c1C#N ZINC000005273369 560561210 /nfs/dbraw/zinc/56/12/10/560561210.db2.gz IKJHIUUEXLJFJH-UHFFFAOYSA-N 0 0 407.426 3.427 50 30 HGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(C3CC3)n2C)c1C#N ZINC000005314154 560564370 /nfs/dbraw/zinc/56/43/70/560564370.db2.gz ZJOYBNVWOXFNAV-UHFFFAOYSA-N 0 0 410.503 3.355 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005321557 560568248 /nfs/dbraw/zinc/56/82/48/560568248.db2.gz LWQMERIBLJRVOF-MYLWSRITSA-N 0 0 420.556 3.071 50 30 HGEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005322906 560568563 /nfs/dbraw/zinc/56/85/63/560568563.db2.gz OJEXABLRYPURKZ-ZSBAHVMLSA-N 0 0 414.552 3.311 50 30 HGEARN COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005344960 560569681 /nfs/dbraw/zinc/56/96/81/560569681.db2.gz GMYJLISUPBAUCB-MGVNEBLISA-N 0 0 422.572 3.267 50 30 HGEARN CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1 ZINC000005637878 560635814 /nfs/dbraw/zinc/63/58/14/560635814.db2.gz OUNDHAANAQTPHD-UHFFFAOYSA-N 0 0 413.499 3.384 50 30 HGEARN N#Cc1c2c(sc1NC(=O)COC(=O)Cn1cnc3ccccc31)CCCCC2 ZINC000005658614 560636947 /nfs/dbraw/zinc/63/69/47/560636947.db2.gz QCNGKULJLILPKX-UHFFFAOYSA-N 0 0 408.483 3.420 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F ZINC000017196689 560704266 /nfs/dbraw/zinc/70/42/66/560704266.db2.gz ZMHGXMOWYLUALS-XCLFUZPHSA-N 0 0 411.429 3.374 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000018008058 560743869 /nfs/dbraw/zinc/74/38/69/560743869.db2.gz SCVGZAYCONNCNR-FQEVSTJZSA-N 0 0 410.470 3.484 50 30 HGEARN C=CCn1c2ccc(C)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100874072 560761406 /nfs/dbraw/zinc/76/14/06/560761406.db2.gz ALCKTZKBQZNUAK-MRCUWXFGSA-N 0 0 415.540 3.189 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccs3)C2)cc1OC ZINC000018198919 560783697 /nfs/dbraw/zinc/78/36/97/560783697.db2.gz UVIQTFSHOLETCT-BUXKBTBVSA-N 0 0 423.498 3.355 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306179 560791361 /nfs/dbraw/zinc/79/13/61/560791361.db2.gz GIYIGOFMLVUBPI-LNQCCUSDSA-N 0 0 418.515 3.060 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306169 560791373 /nfs/dbraw/zinc/79/13/73/560791373.db2.gz GIYIGOFMLVUBPI-SCQYRGFBSA-N 0 0 418.515 3.060 50 30 HGEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102525045 560816065 /nfs/dbraw/zinc/81/60/65/560816065.db2.gz FFVCHWSYPFFTMT-FXZWFTQCSA-N 0 0 412.511 3.415 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1 ZINC000102557227 560817890 /nfs/dbraw/zinc/81/78/90/560817890.db2.gz VMTQLIWFPSUTBF-YDJIHCHBSA-N 0 0 408.454 3.105 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)ccc1O ZINC000102801905 560828769 /nfs/dbraw/zinc/82/87/69/560828769.db2.gz WZBICCVRRRPRAH-IBOXJLQUSA-N 0 0 418.243 3.215 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102895798 560833350 /nfs/dbraw/zinc/83/33/50/560833350.db2.gz FBCNINPIXZBCLE-WOOAAIBNSA-N 0 0 406.394 3.324 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000102928961 560834701 /nfs/dbraw/zinc/83/47/01/560834701.db2.gz OFGHSPHECQFOHL-PAJPURNCSA-N 0 0 415.467 3.063 50 30 HGEARN O=C(CC1CCCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000103730930 560844136 /nfs/dbraw/zinc/84/41/36/560844136.db2.gz DEMBQTKLTYBNIW-OOADYSHXSA-N 0 0 410.536 3.398 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000103990782 560846603 /nfs/dbraw/zinc/84/66/03/560846603.db2.gz OYEDTMIZARQNEE-QZKVPLAPSA-N 0 0 423.465 3.087 50 30 HGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000104028570 560847752 /nfs/dbraw/zinc/84/77/52/560847752.db2.gz OSFQVFQHYHTILD-OAHLLOKOSA-N 0 0 416.393 3.465 50 30 HGEARN O=C(N=C(NCc1cccnc1)Nc1cc(F)cc(F)c1)c1ccc2c(c1)OCO2 ZINC000046128697 568429029 /nfs/dbraw/zinc/42/90/29/568429029.db2.gz FOLQIGQDJPEWQP-UHFFFAOYSA-N 0 0 410.380 3.487 50 30 HGEARN COc1cccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@@H]2CCCO2)c1 ZINC000046129619 568429082 /nfs/dbraw/zinc/42/90/82/568429082.db2.gz ARQAXCQCWSTJMI-FQEVSTJZSA-N 0 0 410.474 3.031 50 30 HGEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C(=O)OC)c2)cc1 ZINC000046131311 568429412 /nfs/dbraw/zinc/42/94/12/568429412.db2.gz FVZABRUTQWKZFD-HXUWFJFHSA-N 0 0 409.486 3.413 50 30 HGEARN Cc1c(Cl)cccc1NC(=NC(=O)c1cccc(F)c1)NCCN1CCOCC1 ZINC000046133928 568429669 /nfs/dbraw/zinc/42/96/69/568429669.db2.gz ACWDMSTVVOXVIB-UHFFFAOYSA-N 0 0 418.900 3.318 50 30 HGEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)c1 ZINC000046134539 568429830 /nfs/dbraw/zinc/42/98/30/568429830.db2.gz MLOZMKSFGSMXAO-UHFFFAOYSA-N 0 0 408.546 3.450 50 30 HGEARN CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)c1 ZINC000046134281 568429861 /nfs/dbraw/zinc/42/98/61/568429861.db2.gz HAGWWRDGOBDVRS-UHFFFAOYSA-N 0 0 414.937 3.433 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1 ZINC000000718957 568465941 /nfs/dbraw/zinc/46/59/41/568465941.db2.gz DMLPLUWWSCGHSP-OAQYLSRUSA-N 0 0 424.472 3.045 50 30 HGEARN CN(C)S(=O)(=O)c1ccc2oc(SCc3cn4ccccc4c3C#N)nc2c1 ZINC000024959295 568500549 /nfs/dbraw/zinc/50/05/49/568500549.db2.gz NJKNBAFJZJWQDV-UHFFFAOYSA-N 0 0 412.496 3.495 50 30 HGEARN Cc1cc(C)nc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)n1 ZINC000095427826 568608158 /nfs/dbraw/zinc/60/81/58/568608158.db2.gz DADHFRAQCNVJIH-UHFFFAOYSA-N 0 0 424.574 3.056 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3nc4ccccc4s3)CC1)CCC2 ZINC000095966388 568670744 /nfs/dbraw/zinc/67/07/44/568670744.db2.gz PBKYUUYWZSUSSY-UHFFFAOYSA-N 0 0 423.567 3.479 50 30 HGEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCC4)o3)cc2)CC1 ZINC000012421224 568720097 /nfs/dbraw/zinc/72/00/97/568720097.db2.gz KCYMXICQGHHMIG-UHFFFAOYSA-N 0 0 400.504 3.234 50 30 HGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCCCCC1 ZINC000012421179 568720124 /nfs/dbraw/zinc/72/01/24/568720124.db2.gz QYFKEZOPXIGVRP-UHFFFAOYSA-N 0 0 400.504 3.378 50 30 HGEARN COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N ZINC000012421274 568720883 /nfs/dbraw/zinc/72/08/83/568720883.db2.gz KMPWKDAPFPRTCB-OAHLLOKOSA-N 0 0 418.519 3.082 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1Cl ZINC000096336443 568736692 /nfs/dbraw/zinc/73/66/92/568736692.db2.gz CDIAEPPHZLFZEP-MRXNPFEDSA-N 0 0 408.237 3.270 50 30 HGEARN C=CCc1cccc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c(=O)oc21 ZINC000000887172 568739600 /nfs/dbraw/zinc/73/96/00/568739600.db2.gz UKKOKKWKJPNTLZ-UHFFFAOYSA-N 0 0 404.466 3.493 50 30 HGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cc(-c2ccco2)on1 ZINC000025165006 568757117 /nfs/dbraw/zinc/75/71/17/568757117.db2.gz DKFRHDUIENATCZ-UHFFFAOYSA-N 0 0 420.404 3.076 50 30 HGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)CN3CCc4ccccc43)sc2C1 ZINC000001036108 568764112 /nfs/dbraw/zinc/76/41/12/568764112.db2.gz HKJONPXSQFRXIK-UHFFFAOYSA-N 0 0 410.499 3.136 50 30 HGEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002495309 568776447 /nfs/dbraw/zinc/77/64/47/568776447.db2.gz SKJCXCBJZYCVDD-DNVCBOLYSA-N 0 0 420.421 3.453 50 30 HGEARN CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C2=O)cc1 ZINC000002619672 568786793 /nfs/dbraw/zinc/78/67/93/568786793.db2.gz MLUQWCQOMGOMBI-QHCPKHFHSA-N 0 0 404.470 3.261 50 30 HGEARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C2=O)cc1 ZINC000002619671 568786861 /nfs/dbraw/zinc/78/68/61/568786861.db2.gz MLUQWCQOMGOMBI-HSZRJFAPSA-N 0 0 404.470 3.261 50 30 HGEARN N#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1 ZINC000002627410 568789606 /nfs/dbraw/zinc/78/96/06/568789606.db2.gz DWOUWKNQETWXDA-QFIPXVFZSA-N 0 0 417.490 3.313 50 30 HGEARN CCc1c(C)sc(NC(=O)c2nn(C)cc2I)c1C#N ZINC000002781894 568808837 /nfs/dbraw/zinc/80/88/37/568808837.db2.gz ZXBIPRXYACAFJM-UHFFFAOYSA-N 0 0 400.245 3.081 50 30 HGEARN CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1 ZINC000257358170 568818231 /nfs/dbraw/zinc/81/82/31/568818231.db2.gz RZXSSIOLRGVQEQ-QCTRMWIMSA-N 0 0 418.530 3.164 50 30 HGEARN N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000005864081 568826726 /nfs/dbraw/zinc/82/67/26/568826726.db2.gz ZXDVIAKMTXGQTC-UHFFFAOYSA-N 0 0 412.471 3.496 50 30 HGEARN CCOC(=O)c1ccc(N[C@@H]2C=CC(=O)[C@H]2Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000006026563 568835792 /nfs/dbraw/zinc/83/57/92/568835792.db2.gz ZGLGOGKPSFZBJV-CTNGQTDRSA-N 0 0 408.454 3.440 50 30 HGEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)NC(=O)NCC ZINC000003288997 568852540 /nfs/dbraw/zinc/85/25/40/568852540.db2.gz KDLYTRHDESOIPH-LBPRGKRZSA-N 0 0 423.926 3.023 50 30 HGEARN C=CCN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000003346285 568855943 /nfs/dbraw/zinc/85/59/43/568855943.db2.gz HDPFGBLEDPETDG-UHFFFAOYSA-N 0 0 423.416 3.392 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1csc2c1CCCC2 ZINC000012611489 568871633 /nfs/dbraw/zinc/87/16/33/568871633.db2.gz LHTMHNDYJXWMSR-UHFFFAOYSA-N 0 0 403.529 3.350 50 30 HGEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1sc2ccccc2c1Cl ZINC000003281781 568871816 /nfs/dbraw/zinc/87/18/16/568871816.db2.gz YSRBADXUTQAZIW-UHFFFAOYSA-N 0 0 423.885 3.288 50 30 HGEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@H]1COc2ccccc2O1 ZINC000218539208 568880680 /nfs/dbraw/zinc/88/06/80/568880680.db2.gz FPRCMJZICJTAGF-HNNXBMFYSA-N 0 0 405.479 3.162 50 30 HGEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1 ZINC000012637017 568883701 /nfs/dbraw/zinc/88/37/01/568883701.db2.gz HQOOIMKDSHCXAF-NDENLUEZSA-N 0 0 411.410 3.151 50 30 HGEARN C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1OC ZINC000003392030 568894605 /nfs/dbraw/zinc/89/46/05/568894605.db2.gz POFVPVSAZCHNMU-UHFFFAOYSA-N 0 0 422.510 3.117 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1cc(C)ccc1C ZINC000003426402 568900512 /nfs/dbraw/zinc/90/05/12/568900512.db2.gz WDPJXKWRJATHAH-UHFFFAOYSA-N 0 0 414.516 3.264 50 30 HGEARN COC(=O)CC(c1cc2ccccc2[nH]c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217923472 568919947 /nfs/dbraw/zinc/91/99/47/568919947.db2.gz DDNGITNEZQVRHB-OAHLLOKOSA-N 0 0 403.390 3.066 50 30 biogenic HGEARN Cn1ncc(I)c1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002777592 568922031 /nfs/dbraw/zinc/92/20/31/568922031.db2.gz NXHJEJOXUPMRFH-UHFFFAOYSA-N 0 0 412.256 3.089 50 30 HGEARN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)NCCSCc1ccccc1C#N)(C3)C2 ZINC000012738580 568926356 /nfs/dbraw/zinc/92/63/56/568926356.db2.gz KNJUSZNOADHHCU-WVKNIADZSA-N 0 0 411.571 3.383 50 30 HGEARN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c(OC)c1 ZINC000004041291 568935917 /nfs/dbraw/zinc/93/59/17/568935917.db2.gz PYZUUCLSGNMZDV-VQHVLOKHSA-N 0 0 413.470 3.296 50 30 biogenic HGEARN C=CCn1c(SCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)nnc1C1CCCCC1 ZINC000004195334 568951090 /nfs/dbraw/zinc/95/10/90/568951090.db2.gz YBDHYMUKTFNFOD-ZDUSSCGKSA-N 0 0 419.551 3.122 50 30 HGEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O ZINC000004251468 568955321 /nfs/dbraw/zinc/95/53/21/568955321.db2.gz FHVSYSAPBYIOEG-MRXNPFEDSA-N 0 0 407.518 3.213 50 30 HGEARN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1 ZINC000012778190 568955975 /nfs/dbraw/zinc/95/59/75/568955975.db2.gz CEOUHEKQACJQPL-UHFFFAOYSA-N 0 0 414.527 3.371 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 ZINC000008073444 568976165 /nfs/dbraw/zinc/97/61/65/568976165.db2.gz GOIIEWXLAJWZDU-UHFFFAOYSA-N 0 0 402.516 3.466 50 30 HGEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccccc2)n(C)c1=O ZINC000004304034 568977399 /nfs/dbraw/zinc/97/73/99/568977399.db2.gz UKRJRBGZOCFSRL-UHFFFAOYSA-N 0 0 411.465 3.382 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccnc1 ZINC000008471331 568978894 /nfs/dbraw/zinc/97/88/94/568978894.db2.gz GXHWDRTVWGDMGP-UHFFFAOYSA-N 0 0 409.471 3.044 50 30 HGEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCOCC2)ccc1Cl ZINC000012809386 568980734 /nfs/dbraw/zinc/98/07/34/568980734.db2.gz VFYUKJJDRURTOA-UHFFFAOYSA-N 0 0 420.918 3.194 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc2c(c(Cl)c1)OCO2 ZINC000008313157 568989287 /nfs/dbraw/zinc/98/92/87/568989287.db2.gz OCURTDVFRVFNBK-UHFFFAOYSA-N 0 0 408.819 3.118 50 30 HGEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(CCCC)cc2)n(C)c1=O ZINC000012532167 568995200 /nfs/dbraw/zinc/99/52/00/568995200.db2.gz NNZNLVJGESSMRQ-UHFFFAOYSA-N 0 0 407.518 3.357 50 30 HGEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@@H](C)c1ccccc1OC ZINC000012793887 568996290 /nfs/dbraw/zinc/99/62/90/568996290.db2.gz ACQRRZOOBGOQHW-UPCLLVRISA-N 0 0 419.481 3.038 50 30 HGEARN C=CCN(C(=O)C1CCN(S(C)(=O)=O)CC1)c1nc(-c2ccccc2)cs1 ZINC000014110370 569001371 /nfs/dbraw/zinc/00/13/71/569001371.db2.gz DGIUBTDTYAGRKX-UHFFFAOYSA-N 0 0 405.545 3.001 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000008468729 569004342 /nfs/dbraw/zinc/00/43/42/569004342.db2.gz QCXYCSSZYNPRSS-LHSJRXKWSA-N 0 0 423.465 3.243 50 30 biogenic HGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)NCc2cccc(OC)c2)c1 ZINC000016960357 569005466 /nfs/dbraw/zinc/00/54/66/569005466.db2.gz GPXLUNWQRIODKL-UHFFFAOYSA-N 0 0 414.465 3.263 50 30 HGEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2C)CC1=O ZINC000016903597 569005468 /nfs/dbraw/zinc/00/54/68/569005468.db2.gz LPKNPGRXEUPBHC-MOPGFXCFSA-N 0 0 405.498 3.287 50 30 HGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000001443730 569006566 /nfs/dbraw/zinc/00/65/66/569006566.db2.gz HEQYQJVMXKBFBI-IBGZPJMESA-N 0 0 421.453 3.134 50 30 HGEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002279564 569007123 /nfs/dbraw/zinc/00/71/23/569007123.db2.gz FACSHQVIFBIOQX-UVTDQMKNSA-N 0 0 400.529 3.210 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(OC)cc2)C1=O ZINC000002488741 569007313 /nfs/dbraw/zinc/00/73/13/569007313.db2.gz DVRSQJRFJUWCIQ-HXUWFJFHSA-N 0 0 416.271 3.451 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(C)cc(C)c2)NC[C@H]2CCCO2)cc1 ZINC000015828150 569011781 /nfs/dbraw/zinc/01/17/81/569011781.db2.gz UIYWPXJQYIOREZ-JOCHJYFZSA-N 0 0 422.529 3.126 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1sccc1-n1cccc1 ZINC000012953650 569029734 /nfs/dbraw/zinc/02/97/34/569029734.db2.gz FOTXEFBEIDLZAD-UHFFFAOYSA-N 0 0 414.512 3.262 50 30 HGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 ZINC000102787689 569050336 /nfs/dbraw/zinc/05/03/36/569050336.db2.gz UDUBJELBCNYFJY-RELWKKBWSA-N 0 0 421.906 3.170 50 30 HGEARN O=C(Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1ccccc1[N+](=O)[O-] ZINC000001883224 569056921 /nfs/dbraw/zinc/05/69/21/569056921.db2.gz QMXJJQZQYINMPM-VIZOYTHASA-N 0 0 404.389 3.419 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1I ZINC000005051205 569071711 /nfs/dbraw/zinc/07/17/11/569071711.db2.gz VODWMFZUNXNJGH-UHFFFAOYSA-N 0 0 406.223 3.459 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1 ZINC000006609745 569072855 /nfs/dbraw/zinc/07/28/55/569072855.db2.gz YTWJSWLNPVKYKL-UHFFFAOYSA-N 0 0 402.406 3.491 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000006659415 569083723 /nfs/dbraw/zinc/08/37/23/569083723.db2.gz ZUXJUTYZEGQEER-HFJCDAHVSA-N 0 0 406.573 3.254 50 30 HGEARN C=CCNc1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000006751886 569110601 /nfs/dbraw/zinc/11/06/01/569110601.db2.gz WRKCXPNMUHMRQZ-UHFFFAOYSA-N 0 0 406.938 3.021 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006813545 569136890 /nfs/dbraw/zinc/13/68/90/569136890.db2.gz BNUYNRZNRNCNKN-PBHICJAKSA-N 0 0 414.439 3.414 50 30 HGEARN C=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 ZINC000064988706 569146949 /nfs/dbraw/zinc/14/69/49/569146949.db2.gz KDXAUFNHLPXYDX-HXUWFJFHSA-N 0 0 416.499 3.116 50 30 HGEARN Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)cc1C ZINC000169775969 569172326 /nfs/dbraw/zinc/17/23/26/569172326.db2.gz STJKBIQFHJIHBW-UHFFFAOYSA-N 0 0 411.465 3.082 50 30 HGEARN COc1ccc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)c1 ZINC000170596375 569241856 /nfs/dbraw/zinc/24/18/56/569241856.db2.gz KLMQRPJMJFZMCM-HNNXBMFYSA-N 0 0 419.934 3.115 50 30 HGEARN C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccccc2OCC)C1=O ZINC000002108871 569283696 /nfs/dbraw/zinc/28/36/96/569283696.db2.gz CPBGHIHMPQJTOO-RDPSFJRHSA-N 0 0 415.493 3.438 50 30 biogenic HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1 ZINC000002118675 569284815 /nfs/dbraw/zinc/28/48/15/569284815.db2.gz VBOLBFCVPCPDRQ-INIZCTEOSA-N 0 0 407.413 3.082 50 30 HGEARN N#Cc1c(SCC(=O)N2CCCCC2)nsc1SCC(=O)N1CCCCC1 ZINC000002387506 569288366 /nfs/dbraw/zinc/28/83/66/569288366.db2.gz ZCYHIPGOHRZSKZ-UHFFFAOYSA-N 0 0 424.617 3.224 50 30 HGEARN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C#N)c1C ZINC000002140638 569288909 /nfs/dbraw/zinc/28/89/09/569288909.db2.gz PXLAAZMONZQKQM-UHFFFAOYSA-N 0 0 418.456 3.479 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3cccs3)C2=O)cc1 ZINC000252598390 569296671 /nfs/dbraw/zinc/29/66/71/569296671.db2.gz CZPAKEPSTWFEPS-HNNXBMFYSA-N 0 0 402.501 3.070 50 30 HGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)SC1=Nc1nccs1 ZINC000252601694 569297020 /nfs/dbraw/zinc/29/70/20/569297020.db2.gz FBNGOZUIUNLPOK-CYBMUJFWSA-N 0 0 417.472 3.198 50 30 HGEARN C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cs1 ZINC000007699034 569301135 /nfs/dbraw/zinc/30/11/35/569301135.db2.gz FHXPGMLALSPKCI-UHFFFAOYSA-N 0 0 400.460 3.485 50 30 HGEARN Clc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Cl)c1 ZINC000252618445 569302513 /nfs/dbraw/zinc/30/25/13/569302513.db2.gz LGWKEDSPVDZLDS-UHFFFAOYSA-N 0 0 422.320 3.061 50 30 HGEARN CC(=O)Nc1ccc(C(C)N=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1 ZINC000252624065 569309370 /nfs/dbraw/zinc/30/93/70/569309370.db2.gz PFJRSNCAWMIOOT-UHFFFAOYSA-N 0 0 418.505 3.344 50 30 HGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002246282 569324201 /nfs/dbraw/zinc/32/42/01/569324201.db2.gz NAYRMYLIAPEQER-UHFFFAOYSA-N 0 0 411.421 3.257 50 30 HGEARN C/C(Cl)=C\Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253532412 569382842 /nfs/dbraw/zinc/38/28/42/569382842.db2.gz LNZYYIGCTRTTPX-BFPKJSMFSA-N 0 0 421.288 3.468 50 30 HGEARN CCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 ZINC000082110934 569403487 /nfs/dbraw/zinc/40/34/87/569403487.db2.gz GQWHHLZGQOXTJA-CQSZACIVSA-N 0 0 401.463 3.160 50 30 HGEARN N#Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1 ZINC000012798909 569403607 /nfs/dbraw/zinc/40/36/07/569403607.db2.gz MTFIVUZHXRQJTA-QGZVFWFLSA-N 0 0 403.463 3.437 50 30 HGEARN Cc1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013072796 569408658 /nfs/dbraw/zinc/40/86/58/569408658.db2.gz SSSBDISSXPHFTE-UHFFFAOYSA-N 0 0 415.515 3.263 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(NC[C@@H]3CCCO3)s1)CCC2 ZINC000013163633 569410199 /nfs/dbraw/zinc/41/01/99/569410199.db2.gz UFVGOGLKRKXDMD-JTQLQIEISA-N 0 0 421.573 3.282 50 30 HGEARN C#CC[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCN1C(=O)OC(C)(C)C ZINC000328595731 569416044 /nfs/dbraw/zinc/41/60/44/569416044.db2.gz CUROQJKMETYRTK-QFIPXVFZSA-N 0 0 414.506 3.299 50 30 HGEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)o1 ZINC000008654753 571098899 /nfs/dbraw/zinc/09/88/99/571098899.db2.gz RCTUBIDWXYAQKB-UHFFFAOYSA-N 0 0 406.442 3.395 50 30 HGEARN C[C@@]1(c2cccc3ccccc32)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O ZINC000008718654 571106109 /nfs/dbraw/zinc/10/61/09/571106109.db2.gz NPJVQDPMYCCOJN-NRFANRHFSA-N 0 0 404.451 3.179 50 30 HGEARN CSc1nc2ccc(NC(=O)Cc3c(C)[nH]c4c(C#N)cnn4c3=O)cc2s1 ZINC000040114729 571172276 /nfs/dbraw/zinc/17/22/76/571172276.db2.gz WMUOMOBYPQUPGT-UHFFFAOYSA-N 0 0 410.484 3.128 50 30 HGEARN Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)n2N)c(C)c1 ZINC000008966167 571192519 /nfs/dbraw/zinc/19/25/19/571192519.db2.gz NXASWZHEYMXBFH-HNNXBMFYSA-N 0 0 422.514 3.179 50 30 HGEARN C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009284406 571244935 /nfs/dbraw/zinc/24/49/35/571244935.db2.gz IQLZIDRCPRPIJP-UHFFFAOYSA-N 0 0 421.438 3.385 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000009361382 571251588 /nfs/dbraw/zinc/25/15/88/571251588.db2.gz ZJVDDTHGCZQGKQ-SPLOXXLWSA-N 0 0 423.465 3.330 50 30 HGEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O ZINC000009410729 571255878 /nfs/dbraw/zinc/25/58/78/571255878.db2.gz VCZWKBXYOMHMDC-UHFFFAOYSA-N 0 0 420.446 3.124 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1F ZINC000009969640 571293218 /nfs/dbraw/zinc/29/32/18/571293218.db2.gz LMIOIKOBEBXCMH-GOSISDBHSA-N 0 0 419.836 3.448 50 30 HGEARN NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000071795941 571301398 /nfs/dbraw/zinc/30/13/98/571301398.db2.gz CYPBIASLRPKDCH-HSZRJFAPSA-N 0 0 423.476 3.181 50 30 HGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102695121 121674574 /nfs/dbraw/zinc/67/45/74/121674574.db2.gz VNJQHSJZVTYITC-WOOAAIBNSA-N 0 0 415.442 3.063 50 30 HGEARN CC(C)Cc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000006764354 132315333 /nfs/dbraw/zinc/31/53/33/132315333.db2.gz RUKXYGAWRGKDKS-UHFFFAOYSA-N 0 0 417.557 3.401 50 30 HGEARN C#CCN(Cc1ccco1)C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 ZINC000011841889 518262694 /nfs/dbraw/zinc/26/26/94/518262694.db2.gz APQICSRRXOKYIB-QHCPKHFHSA-N 0 0 412.461 3.061 50 30 HGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OC ZINC000032074766 518327552 /nfs/dbraw/zinc/32/75/52/518327552.db2.gz YCWZFYKBQMSJFQ-HNNXBMFYSA-N 0 0 419.441 3.124 50 30 HGEARN C#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 ZINC000022408966 518360580 /nfs/dbraw/zinc/36/05/80/518360580.db2.gz SVAIOHGSSABWOS-UHFFFAOYSA-N 0 0 408.523 3.196 50 30 HGEARN C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000023267498 518762104 /nfs/dbraw/zinc/76/21/04/518762104.db2.gz JSIQNUBAFUETHZ-NRFANRHFSA-N 0 0 405.450 3.498 50 30 HGEARN CC(C)(C)[C@H](O)C[C@H](CO)NC(=O)[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000328591641 518970641 /nfs/dbraw/zinc/97/06/41/518970641.db2.gz DYQJXDRCRMWMKS-AXAPSJFSSA-N 0 0 417.333 3.461 50 30 HGEARN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)cc1 ZINC000032420350 519028699 /nfs/dbraw/zinc/02/86/99/519028699.db2.gz RGNMQMNYGDIDMR-UHFFFAOYSA-N 0 0 414.405 3.344 50 30 HGEARN C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000024606479 519039880 /nfs/dbraw/zinc/03/98/80/519039880.db2.gz AMIAPVPAHAGIIA-OAHLLOKOSA-N 0 0 406.529 3.352 50 30 HGEARN C=CCc1cc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC ZINC000016263371 519128009 /nfs/dbraw/zinc/12/80/09/519128009.db2.gz JUCGPTAIFUPSQB-CQSZACIVSA-N 0 0 403.500 3.327 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccc(F)cc2F)c1=O ZINC000037279790 519158204 /nfs/dbraw/zinc/15/82/04/519158204.db2.gz JWJZQJQDHDVZMR-UHFFFAOYSA-N 0 0 412.371 3.001 50 30 HGEARN C=CCn1c(C(=O)NCCc2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561462 519165854 /nfs/dbraw/zinc/16/58/54/519165854.db2.gz WAKNJAPKUCTXKG-UHFFFAOYSA-N 0 0 411.527 3.050 50 30 HGEARN C=CCn1c(CN(C)Cc2ccc(O)c(OC)c2)nnc1SC[C@H]1CCCO1 ZINC000055325701 519179701 /nfs/dbraw/zinc/17/97/01/519179701.db2.gz XBIXVEKLBGKVSL-MRXNPFEDSA-N 0 0 404.536 3.081 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 ZINC000102883874 520318980 /nfs/dbraw/zinc/31/89/80/520318980.db2.gz ALLSDISOAWKXNG-NHFXJNLRSA-N 0 0 410.470 3.329 50 30 HGEARN CCC(=O)Nc1ccc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)cc1 ZINC000049543207 521199347 /nfs/dbraw/zinc/19/93/47/521199347.db2.gz QBBRPUHSSQHMQQ-UHFFFAOYSA-N 0 0 408.454 3.484 50 30 biogenic HGEARN COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC(C)=O ZINC000032619376 522005443 /nfs/dbraw/zinc/00/54/43/522005443.db2.gz UHPABRWOQMBCKG-IWIPYMOSSA-N 0 0 411.502 3.089 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 ZINC000019535786 522880055 /nfs/dbraw/zinc/88/00/55/522880055.db2.gz MMMTUZMYSSZTSB-INIZCTEOSA-N 0 0 423.250 3.432 50 30 HGEARN COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035436245 522896883 /nfs/dbraw/zinc/89/68/83/522896883.db2.gz CGOZAZVBOXFMEJ-UHFFFAOYSA-N 0 0 419.528 3.140 50 30 HGEARN COCc1cc(C)nc(N=NCc2cc(OC)c(O)cc2Br)c1C#N ZINC000030738748 522917344 /nfs/dbraw/zinc/91/73/44/522917344.db2.gz XKOIQJMKHZXEQV-ZBKNUEDVSA-N 0 0 405.252 3.331 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1F ZINC000102738804 523378706 /nfs/dbraw/zinc/37/87/06/523378706.db2.gz MKBULZSNVIWPLQ-WOOAAIBNSA-N 0 0 408.385 3.444 50 30 HGEARN COc1ccc(/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1 ZINC000009014213 523469882 /nfs/dbraw/zinc/46/98/82/523469882.db2.gz JYOGNLZIACJDMQ-INIZCTEOSA-N 0 0 414.443 3.160 50 30 HGEARN COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)CN3CCOCC3)c3ccccc23)cc1 ZINC000033694177 523547820 /nfs/dbraw/zinc/54/78/20/523547820.db2.gz JMKCRYLIQIJGLY-ZRKSWWEUSA-N 0 0 420.509 3.239 50 30 HGEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@H](c1nccn1C)c1ccccc1 ZINC000022261287 523847346 /nfs/dbraw/zinc/84/73/46/523847346.db2.gz IAHZRIUFYQHIOW-APWZRJJASA-N 0 0 412.453 3.345 50 30 HGEARN COCCOC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccc2c(c1)OCO2 ZINC000035817592 523967161 /nfs/dbraw/zinc/96/71/61/523967161.db2.gz VISQIBKYEVEFDB-UHFFFAOYSA-N 0 0 424.375 3.383 50 30 HGEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)s2)c1 ZINC000013347334 524124649 /nfs/dbraw/zinc/12/46/49/524124649.db2.gz FMJOGLXAAMJILK-UHFFFAOYSA-N 0 0 411.487 3.153 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)N2CCN(C=O)CC2)cc1Cl ZINC000033251321 524377438 /nfs/dbraw/zinc/37/74/38/524377438.db2.gz ZCWHEESSENBHTD-UHFFFAOYSA-N 0 0 414.893 3.039 50 30 HGEARN Cc1cc(N(CCC#N)C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1Cl ZINC000032788771 525030821 /nfs/dbraw/zinc/03/08/21/525030821.db2.gz KKOGLBUNOZYJTN-UHFFFAOYSA-N 0 0 416.909 3.396 50 30 HGEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCCN2CCOCC2)c1CCC#N ZINC000022356993 525532656 /nfs/dbraw/zinc/53/26/56/525532656.db2.gz WELBMKPWMMFSBD-UHFFFAOYSA-N 0 0 402.502 3.258 50 30 HGEARN COc1cccc(C(=O)N/C(=N/c2cc(C)ccc2C)N2CCN(CCC#N)CC2)c1 ZINC000033251307 525795063 /nfs/dbraw/zinc/79/50/63/525795063.db2.gz GVLKBFXGOQHRKA-UHFFFAOYSA-N 0 0 419.529 3.261 50 30 HGEARN C[C@H](C#C[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000043191267 525918875 /nfs/dbraw/zinc/91/88/75/525918875.db2.gz FHBYTNCFNYFUMS-ZIAGYGMSSA-N 0 0 412.354 3.297 50 30 HGEARN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(I)c(C)c1 ZINC000001220775 526095307 /nfs/dbraw/zinc/09/53/07/526095307.db2.gz QSUOKFQEBPZCET-DNTJNYDQSA-N 0 0 405.243 3.481 50 30 HGEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1cccc(F)c1 ZINC000009087399 526267768 /nfs/dbraw/zinc/26/77/68/526267768.db2.gz FYRFDIPVZRLVEN-MRXNPFEDSA-N 0 0 420.234 3.159 50 30 HGEARN N#CC1(NC(=O)CN2CCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)CCCC1 ZINC000032825514 526434336 /nfs/dbraw/zinc/43/43/36/526434336.db2.gz ZABCKJHTXYTSNN-INIZCTEOSA-N 0 0 409.317 3.349 50 30 HGEARN N#CCCN(C(=O)CN1CCC[C@@H](c2nnc3n2CCCCC3)C1)c1ccccc1 ZINC000032894947 526447700 /nfs/dbraw/zinc/44/77/00/526447700.db2.gz GUMREQGSSRZXBO-LJQANCHMSA-N 0 0 406.534 3.131 50 30 HGEARN N#CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 ZINC000040122438 526476570 /nfs/dbraw/zinc/47/65/70/526476570.db2.gz CFMAWZBJTXEICY-UHFFFAOYSA-N 0 0 413.499 3.406 50 30 HGEARN N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccccc32)cc1 ZINC000032926502 526685320 /nfs/dbraw/zinc/68/53/20/526685320.db2.gz WIMXRNHPWDYPDP-UHFFFAOYSA-N 0 0 423.519 3.128 50 30 HGEARN O=C1c2cc(Br)ccc2SC/C1=C/c1cnc(N2CCOCC2)nc1 ZINC000063412176 527120623 /nfs/dbraw/zinc/12/06/23/527120623.db2.gz BUDJPXMBSUSQQY-QPEQYQDCSA-N 0 0 418.316 3.448 50 30 HGEARN O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000032901825 527445849 /nfs/dbraw/zinc/44/58/49/527445849.db2.gz YYIWLWKEFFIXKO-UHFFFAOYSA-N 0 0 401.448 3.239 50 30 HGEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2ccco2)CC1 ZINC000024507357 527546320 /nfs/dbraw/zinc/54/63/20/527546320.db2.gz HHNFWWRNMDOLNR-UHFFFAOYSA-N 0 0 404.388 3.319 50 30 HGEARN CCNC(=O)N1CCN(c2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc2)CC1 ZINC000032999139 535791253 /nfs/dbraw/zinc/79/12/53/535791253.db2.gz CQFGDURLEHJYBS-UHFFFAOYSA-N 0 0 402.458 3.127 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 ZINC000000853435 557101847 /nfs/dbraw/zinc/10/18/47/557101847.db2.gz ZUXMLXWDUYMYSC-UTKZUKDTSA-N 0 0 423.465 3.461 50 30 HGEARN Cc1c(NC(=S)NC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000001158872 557216614 /nfs/dbraw/zinc/21/66/14/557216614.db2.gz HSVHPFMXSXCJCD-UHFFFAOYSA-N 0 0 400.891 3.485 50 30 HGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002055447 557302684 /nfs/dbraw/zinc/30/26/84/557302684.db2.gz RIOYRMZGVUAOGN-NRFANRHFSA-N 0 0 413.470 3.160 50 30 HGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002055477 557302699 /nfs/dbraw/zinc/30/26/99/557302699.db2.gz ACJNEUBRYOYKFU-NRFANRHFSA-N 0 0 415.486 3.251 50 30 HGEARN C#CCOc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000004048037 557507713 /nfs/dbraw/zinc/50/77/13/557507713.db2.gz VSLPIDIAECABRJ-DJKKODMXSA-N 0 0 405.208 3.219 50 30 HGEARN C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C(=O)N1C ZINC000004082066 557511012 /nfs/dbraw/zinc/51/10/12/557511012.db2.gz GRVTYUXARUFGLR-QNQNADBQSA-N 0 0 410.543 3.463 50 30 HGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccncc3)ccc2O1 ZINC000004114976 557515347 /nfs/dbraw/zinc/51/53/47/557515347.db2.gz IBJSSLZMMNXSDI-DHUIEDIVSA-N 0 0 420.465 3.162 50 30 HGEARN Cn1ncc2c1ncnc2ONC(=N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000004324150 557541304 /nfs/dbraw/zinc/54/13/04/557541304.db2.gz HCVCTZKLRYRWPS-UHFFFAOYSA-N 0 0 404.274 3.100 50 30 HGEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(N)OC2=C1C(=O)CCC2 ZINC000004655599 557576468 /nfs/dbraw/zinc/57/64/68/557576468.db2.gz NWAZDHWEUUPUQC-IBGZPJMESA-N 0 0 415.486 3.346 50 30 HGEARN C#CCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000004739628 557590424 /nfs/dbraw/zinc/59/04/24/557590424.db2.gz JOYPGHKATDOJHP-DJKKODMXSA-N 0 0 405.208 3.219 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1 ZINC000004756079 557594131 /nfs/dbraw/zinc/59/41/31/557594131.db2.gz HFPMPMJTRIIVEY-KRWDZBQOSA-N 0 0 418.540 3.110 50 30 HGEARN CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 ZINC000005182991 557639172 /nfs/dbraw/zinc/63/91/72/557639172.db2.gz PLHQUIQVAXGJFD-UHFFFAOYSA-N 0 0 404.470 3.103 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000006600463 557709747 /nfs/dbraw/zinc/70/97/47/557709747.db2.gz JDTJIRZREIONQC-HXUWFJFHSA-N 0 0 411.454 3.406 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 ZINC000006786271 557721180 /nfs/dbraw/zinc/72/11/80/557721180.db2.gz INVFYYRGOAWFQS-OAHLLOKOSA-N 0 0 406.232 3.267 50 30 HGEARN C=CCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5OC4)c(=O)n3n2)cc1 ZINC000002703786 557743092 /nfs/dbraw/zinc/74/30/92/557743092.db2.gz PLCTVXFPHAWWHU-MOSHPQCFSA-N 0 0 415.474 3.358 50 30 HGEARN Cn1cc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2ccc(Cl)cc2)cn1 ZINC000002730747 557754099 /nfs/dbraw/zinc/75/40/99/557754099.db2.gz UUUMLJOSJYORGZ-ZDUSSCGKSA-N 0 0 408.771 3.379 50 30 HGEARN CC[C@@H]1SC(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O ZINC000009013087 557819399 /nfs/dbraw/zinc/81/93/99/557819399.db2.gz IKLWPGJDFHEZAK-IRXDYDNUSA-N 0 0 421.478 3.258 50 30 HGEARN COc1ccc(/C=N/N=C2/NC(=O)C[C@H](C(=O)Nc3ccccc3Cl)S2)cc1 ZINC000009087237 557822081 /nfs/dbraw/zinc/82/20/81/557822081.db2.gz MAHOTZAPLQUHTK-BTZNOAQDSA-N 0 0 416.890 3.299 50 30 HGEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1cccc(F)c1 ZINC000009088731 557822543 /nfs/dbraw/zinc/82/25/43/557822543.db2.gz FYRFDIPVZRLVEN-INIZCTEOSA-N 0 0 420.234 3.159 50 30 HGEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)cc(OC)c1OC ZINC000009303892 557835514 /nfs/dbraw/zinc/83/55/14/557835514.db2.gz ZFCVMCKZQPMIMN-MPBGBICISA-N 0 0 422.441 3.313 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000019727307 558259305 /nfs/dbraw/zinc/25/93/05/558259305.db2.gz ZZBMTCCXPKTQKJ-MAAWUACBSA-N 0 0 401.459 3.154 50 30 HGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019770283 558279280 /nfs/dbraw/zinc/27/92/80/558279280.db2.gz GNJUHFNZQKFFBT-YCRPNKLZSA-N 0 0 411.454 3.105 50 30 HGEARN C=CCNC(=S)N/N=C/c1c(Sc2ccc(C)cc2)nc2ccccn2c1=O ZINC000019800393 558285201 /nfs/dbraw/zinc/28/52/01/558285201.db2.gz YQVNNOZIYIJHSU-LPYMAVHISA-N 0 0 409.540 3.138 50 30 HGEARN N#CC1(C#N)[C@@H](c2cccc(Br)c2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21 ZINC000019816435 558287468 /nfs/dbraw/zinc/28/74/68/558287468.db2.gz CFAUNHRSEJYEBL-OTWHNJEPSA-N 0 0 419.282 3.461 50 30 HGEARN CCOC(=O)C1(NC(=O)/C=C(\Br)C(=O)c2ccc(OC)cc2)CCCC1 ZINC000019892532 558303532 /nfs/dbraw/zinc/30/35/32/558303532.db2.gz BCLVKNCPYWPGQU-QINSGFPZSA-N 0 0 424.291 3.149 50 30 HGEARN CCOC(=O)[C@H]1CCCN(CN2c3ccccc3C(=NNc3ccccc3F)C2=O)C1 ZINC000019932333 558310693 /nfs/dbraw/zinc/31/06/93/558310693.db2.gz FEYBHDULQGPXKO-RBYZGFTMSA-N 0 0 424.476 3.221 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1F ZINC000020029098 558323320 /nfs/dbraw/zinc/32/33/20/558323320.db2.gz NJFQXSBWEXDVBI-KHDYIWLOSA-N 0 0 415.461 3.390 50 30 HGEARN N=C(Cn1ccc(C(F)(F)F)n1)NOC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000012340361 558385937 /nfs/dbraw/zinc/38/59/37/558385937.db2.gz UNYQACQAEZUGFX-UHFFFAOYSA-N 0 0 411.262 3.321 50 30 HGEARN CCOCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000010786003 558450855 /nfs/dbraw/zinc/45/08/55/558450855.db2.gz CLFRRXBZDZPICQ-UHFFFAOYSA-N 0 0 422.510 3.426 50 30 HGEARN N#Cc1ccccc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000010811747 558460337 /nfs/dbraw/zinc/46/03/37/558460337.db2.gz HBVRJRIYRSXNIV-AWEZNQCLSA-N 0 0 409.920 3.455 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000012970154 558488680 /nfs/dbraw/zinc/48/86/80/558488680.db2.gz RJDIECCPVBIFBX-FQEVSTJZSA-N 0 0 411.454 3.237 50 30 HGEARN C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013059793 558509662 /nfs/dbraw/zinc/50/96/62/558509662.db2.gz PFGYNWAMBRDCCA-CYBMUJFWSA-N 0 0 421.906 3.217 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 ZINC000013127310 558519019 /nfs/dbraw/zinc/51/90/19/558519019.db2.gz KKEJLEBUYISRRH-FQEVSTJZSA-N 0 0 408.454 3.261 50 30 HGEARN O=c1/c(=C\c2cccc(F)c2)sc2n1[C@H](c1ccccc1)C1=C(CCCC1=O)N=2 ZINC000013139673 558521719 /nfs/dbraw/zinc/52/17/19/558521719.db2.gz VJEORZVLQFOBMC-UBXANZILSA-N 0 0 404.466 3.107 50 30 HGEARN COc1cc(C=NNc2cnnc(=O)[nH]2)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000004422815 558533995 /nfs/dbraw/zinc/53/39/95/558533995.db2.gz POUKCROBPONEEP-FSJBWODESA-N 0 0 407.474 3.496 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCCO5)CC3=O)n2)cc1 ZINC000013550625 558538963 /nfs/dbraw/zinc/53/89/63/558538963.db2.gz HLXQIDDFULDDLN-UHFFFAOYSA-N 0 0 421.478 3.307 50 30 HGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000013843795 558597588 /nfs/dbraw/zinc/59/75/88/558597588.db2.gz KJMXHZRQHWXQDY-DVJAAEQPSA-N 0 0 408.526 3.438 50 30 HGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000015998821 558765752 /nfs/dbraw/zinc/76/57/52/558765752.db2.gz PTWVTXVWTBAKCJ-YDZRNGNQSA-N 0 0 420.266 3.488 50 30 HGEARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000016753817 558805333 /nfs/dbraw/zinc/80/53/33/558805333.db2.gz ZFADRDWJLGJHGQ-UHFFFAOYSA-N 0 0 424.935 3.378 50 30 HGEARN CC[C@H]1SC(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O ZINC000017014885 558811690 /nfs/dbraw/zinc/81/16/90/558811690.db2.gz IKLWPGJDFHEZAK-DLBZAZTESA-N 0 0 421.478 3.258 50 30 HGEARN Cn1cc(CN2C(=O)CS/C2=N\c2cnn(Cc3cccc(Cl)c3)c2)cn1 ZINC000017082101 558814024 /nfs/dbraw/zinc/81/40/24/558814024.db2.gz DOYSUCAVZJPGJX-PYCFMQQDSA-N 0 0 400.895 3.081 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000017138004 558823567 /nfs/dbraw/zinc/82/35/67/558823567.db2.gz ZXRRXGZYKPEPQZ-QFIPXVFZSA-N 0 0 420.509 3.296 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018068496 558830433 /nfs/dbraw/zinc/83/04/33/558830433.db2.gz WRKZAZVWAIIFGB-IEBWSBKVSA-N 0 0 408.410 3.352 50 30 HGEARN COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000004600560 558840330 /nfs/dbraw/zinc/84/03/30/558840330.db2.gz IQPRYPQVZGUFGR-FQIOEHTJSA-N 0 0 414.462 3.175 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000013730359 558861022 /nfs/dbraw/zinc/86/10/22/558861022.db2.gz UCTOVHZEKRWELH-FQEVSTJZSA-N 0 0 420.444 3.350 50 30 HGEARN CN(C(=O)COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2)c1ccccc1 ZINC000071280203 558864326 /nfs/dbraw/zinc/86/43/26/558864326.db2.gz ZOVSKHWPWDRVLD-UHFFFAOYSA-N 0 0 420.513 3.447 50 30 HGEARN CCOc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I ZINC000004671854 558886054 /nfs/dbraw/zinc/88/60/54/558886054.db2.gz CPDJRJABMXMGHD-DXYNANAWSA-N 0 0 402.257 3.222 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000004717933 558916065 /nfs/dbraw/zinc/91/60/65/558916065.db2.gz ACYJYGQSIPADMS-QYWGDWMGSA-N 0 0 409.438 3.082 50 30 HGEARN N#Cc1cn(C2CC2)c(=O)n(Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=O ZINC000023103870 559009976 /nfs/dbraw/zinc/00/99/76/559009976.db2.gz UWVLVGJYKBKDAW-UHFFFAOYSA-N 0 0 409.449 3.118 50 30 HGEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccccc3Br)CC2)cc1 ZINC000096972185 559015446 /nfs/dbraw/zinc/01/54/46/559015446.db2.gz SVLAOVOQGAWFLZ-LJQANCHMSA-N 0 0 414.303 3.480 50 30 HGEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(CC)s1 ZINC000004814688 559077479 /nfs/dbraw/zinc/07/74/79/559077479.db2.gz RGPUMVGQPVSAFI-UHFFFAOYSA-N 0 0 400.533 3.200 50 30 HGEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nncs1 ZINC000004816360 559088539 /nfs/dbraw/zinc/08/85/39/559088539.db2.gz LPZJNSUMMJADAV-UHFFFAOYSA-N 0 0 416.532 3.242 50 30 HGEARN Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)Nc2ccc(Cl)cc2)n1 ZINC000004818567 559118213 /nfs/dbraw/zinc/11/82/13/559118213.db2.gz PSFNYXJQBMZYCJ-UHFFFAOYSA-N 0 0 412.885 3.302 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(C)c2)cc1 ZINC000100130757 559130233 /nfs/dbraw/zinc/13/02/33/559130233.db2.gz SHFIBXQYAPCSHR-APWZRJJASA-N 0 0 404.466 3.479 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(C)c2)cc1 ZINC000100130760 559130241 /nfs/dbraw/zinc/13/02/41/559130241.db2.gz SHFIBXQYAPCSHR-QFBILLFUSA-N 0 0 404.466 3.479 50 30 HGEARN N#Cc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000014120913 559152709 /nfs/dbraw/zinc/15/27/09/559152709.db2.gz ZTQHCFXKWWADCQ-UHFFFAOYSA-N 0 0 419.890 3.014 50 30 HGEARN CCOC1(OCC)[C@]2(Cl)c3c(c(O)ccc3O)[C@]1(Cl)C(Cl)=C2Cl ZINC000103107513 559154586 /nfs/dbraw/zinc/15/45/86/559154586.db2.gz RFSQLNWNPPSREQ-NUZBWSBOSA-N 0 0 400.085 3.368 50 30 HGEARN N#Cc1ccc(F)c(COC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1 ZINC000014198857 559156244 /nfs/dbraw/zinc/15/62/44/559156244.db2.gz CIZFGBSKCRSKGO-UHFFFAOYSA-N 0 0 408.476 3.290 50 30 HGEARN O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)c1 ZINC000004871898 559194428 /nfs/dbraw/zinc/19/44/28/559194428.db2.gz OVIMYVZHOPRJEM-RHLNUJDMSA-N 0 0 410.455 3.054 50 30 HGEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)c1 ZINC000004871938 559194469 /nfs/dbraw/zinc/19/44/69/559194469.db2.gz CRFYJZGTKZXSDO-KZKMUKRCSA-N 0 0 414.462 3.175 50 30 HGEARN Cc1ccc(Cl)cc1NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N ZINC000004987743 559223404 /nfs/dbraw/zinc/22/34/04/559223404.db2.gz QCCSMYYQOFOSBF-UHFFFAOYSA-N 0 0 406.876 3.255 50 30 HGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc(F)cc3)n1C(C)C)c2=O ZINC000005111490 559247115 /nfs/dbraw/zinc/24/71/15/559247115.db2.gz DFVULFWSXIHLIN-NHFJDJAPSA-N 0 0 415.428 3.290 50 30 HGEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000011907341 559266814 /nfs/dbraw/zinc/26/68/14/559266814.db2.gz WDQRXGVJHDSWRA-CCSFRMMVSA-N 0 0 420.478 3.353 50 30 HGEARN C=CCSc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 ZINC000011914236 559267466 /nfs/dbraw/zinc/26/74/66/559267466.db2.gz KYVRJYCDPRAWTF-UHFFFAOYSA-N 0 0 405.892 3.268 50 30 HGEARN N#Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1 ZINC000024249378 559280155 /nfs/dbraw/zinc/28/01/55/559280155.db2.gz GMFLPPKMYFSLPL-UHFFFAOYSA-N 0 0 421.265 3.212 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)c1 ZINC000013212846 559280636 /nfs/dbraw/zinc/28/06/36/559280636.db2.gz VHCZUVFRCBRXNM-FQEVSTJZSA-N 0 0 401.422 3.264 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000005266769 560554176 /nfs/dbraw/zinc/55/41/76/560554176.db2.gz PEFMNLLEEWIETR-WFJJUKAGSA-N 0 0 410.536 3.398 50 30 HGEARN CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c1C ZINC000005326404 560565396 /nfs/dbraw/zinc/56/53/96/560565396.db2.gz AHFHBGCMCOTZGF-INIZCTEOSA-N 0 0 411.458 3.300 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1 ZINC000005323173 560568627 /nfs/dbraw/zinc/56/86/27/560568627.db2.gz QOFMWFPHERWBNC-WFDFJMSYSA-N 0 0 405.328 3.005 50 30 HGEARN CCOC(=O)[C@@](NC(=O)Nc1ccc(F)cc1)(OCC(F)(F)F)C(F)(F)F ZINC000005473380 560593435 /nfs/dbraw/zinc/59/34/35/560593435.db2.gz BDKHSPKJTATPNL-CYBMUJFWSA-N 0 0 406.254 3.348 50 30 HGEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc2c(c1)n(C)c(=O)n2C ZINC000005490216 560598081 /nfs/dbraw/zinc/59/80/81/560598081.db2.gz YELMFOJMQMILBS-BRJLIKDPSA-N 0 0 410.437 3.314 50 30 HGEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000017746740 560725344 /nfs/dbraw/zinc/72/53/44/560725344.db2.gz ZNHUHJRIVIWLDP-FQEVSTJZSA-N 0 0 411.454 3.406 50 30 HGEARN Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1 ZINC000100902423 560762417 /nfs/dbraw/zinc/76/24/17/560762417.db2.gz YZQCVOALWZZNKN-OOADYSHXSA-N 0 0 404.488 3.049 50 30 HGEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000100909711 560762578 /nfs/dbraw/zinc/76/25/78/560762578.db2.gz QPKOIBATLVXIQF-FCQUAONHSA-N 0 0 421.478 3.292 50 30 HGEARN Cc1ccc(C)c(N2N=C(C(=O)C=C3NCCc4cc5c(cc43)OCO5)CCC2=O)c1 ZINC000100948937 560764375 /nfs/dbraw/zinc/76/43/75/560764375.db2.gz PZAYEVXPJLZYRW-UNOMPAQXSA-N 0 0 417.465 3.271 50 30 HGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973437 560764575 /nfs/dbraw/zinc/76/45/75/560764575.db2.gz ZSOKDWYIURQQIR-CAUPHXMNSA-N 0 0 402.497 3.376 50 30 HGEARN CN(CCCc1[nH]nc(N)c1C#N)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000018052601 560774080 /nfs/dbraw/zinc/77/40/80/560774080.db2.gz XIONHESRKRBHOF-UHFFFAOYSA-N 0 0 404.430 3.072 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299016 560791169 /nfs/dbraw/zinc/79/11/69/560791169.db2.gz BABMYHDKZIYDQI-GFGLJSBJSA-N 0 0 420.943 3.184 50 30 HGEARN COc1cc2c(cc1OC)-c1cc(-c3ccc4c(c3)OCO4)c(C#N)c(=N)n1CC2 ZINC000101345860 560793132 /nfs/dbraw/zinc/79/31/32/560793132.db2.gz OXXOIEUVCXPCPF-UHFFFAOYSA-N 0 0 401.422 3.475 50 30 biogenic HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)c1 ZINC000102493056 560812245 /nfs/dbraw/zinc/81/22/45/560812245.db2.gz MPABRQLJLOWURY-NHFXJNLRSA-N 0 0 401.422 3.107 50 30 HGEARN CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102543586 560814580 /nfs/dbraw/zinc/81/45/80/560814580.db2.gz LBGQXVBLUHFWSD-ZYGCFWSJSA-N 0 0 420.556 3.071 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F ZINC000102646943 560818863 /nfs/dbraw/zinc/81/88/63/560818863.db2.gz GHAFSSMBKVSFTH-PLXCXRCESA-N 0 0 411.429 3.217 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1 ZINC000102804975 560826991 /nfs/dbraw/zinc/82/69/91/560826991.db2.gz JKPCHPGSKWRCLS-NHFXJNLRSA-N 0 0 402.454 3.099 50 30 HGEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nncs1 ZINC000004816345 568421146 /nfs/dbraw/zinc/42/11/46/568421146.db2.gz BUSBPKDJZQVUMP-UHFFFAOYSA-N 0 0 416.532 3.242 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130852 568429331 /nfs/dbraw/zinc/42/93/31/568429331.db2.gz ZZVYUPPVNIJXQR-SFHVURJKSA-N 0 0 413.474 3.089 50 30 HGEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(F)c2)ccc1C ZINC000046131927 568429556 /nfs/dbraw/zinc/42/95/56/568429556.db2.gz PTEURNZLPLAFBM-LJQANCHMSA-N 0 0 412.465 3.469 50 30 HGEARN N#Cc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)c1 ZINC000049002425 568446001 /nfs/dbraw/zinc/44/60/01/568446001.db2.gz AJTAMOXWAIWZMO-UHFFFAOYSA-N 0 0 415.384 3.215 50 30 HGEARN Cc1cc(C)cc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1 ZINC000113564336 568453188 /nfs/dbraw/zinc/45/31/88/568453188.db2.gz LRTBCZWYFCEFGX-QGZVFWFLSA-N 0 0 417.494 3.326 50 30 HGEARN N#Cc1ccc(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000014910117 568455324 /nfs/dbraw/zinc/45/53/24/568455324.db2.gz ZFVPBBIELNCRTB-UHFFFAOYSA-N 0 0 424.810 3.353 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 ZINC000006653668 568456991 /nfs/dbraw/zinc/45/69/91/568456991.db2.gz MKADRWXSLQLVIG-XJDXJNMNSA-N 0 0 406.866 3.112 50 30 HGEARN C=CCn1c(SCC(=O)c2ccc(CCNC(C)=O)cc2)nc2ccccc2c1=O ZINC000008542097 568501448 /nfs/dbraw/zinc/50/14/48/568501448.db2.gz GCCXCDPMARFXLP-UHFFFAOYSA-N 0 0 421.522 3.236 50 30 HGEARN C=CCNC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl ZINC000002869186 568509551 /nfs/dbraw/zinc/50/95/51/568509551.db2.gz MDPNYQMWSJFEPE-AWEZNQCLSA-N 0 0 408.907 3.061 50 30 HGEARN COc1c2c(cc3c1[C@@H](C#CCNc1cc([N+](=O)[O-])ccc1C)N(C)CC3)OCO2 ZINC000020113340 568589078 /nfs/dbraw/zinc/58/90/78/568589078.db2.gz AMKUVCVCDVYVOC-GOSISDBHSA-N 0 0 409.442 3.285 50 30 biogenic HGEARN COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccc(=O)oc4c1)N(C)CC3)OCO2 ZINC000020112946 568589215 /nfs/dbraw/zinc/58/92/15/568589215.db2.gz HARQAATWAXWOOX-SFHVURJKSA-N 0 0 419.433 3.142 50 30 biogenic HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccccc1F ZINC000020309156 568598126 /nfs/dbraw/zinc/59/81/26/568598126.db2.gz DURKYYMSUNESTG-GOSISDBHSA-N 0 0 418.852 3.325 50 30 HGEARN C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000002993839 568605295 /nfs/dbraw/zinc/60/52/95/568605295.db2.gz JCBJFKFSOZUXJF-UHFFFAOYSA-N 0 0 415.353 3.075 50 30 HGEARN N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1 ZINC000095402852 568605585 /nfs/dbraw/zinc/60/55/85/568605585.db2.gz VFABQUAMLRCZQL-AWEZNQCLSA-N 0 0 419.938 3.098 50 30 HGEARN C=CCCO[C@H](C)C(=O)Nc1n[nH]c2ccc(NC(=O)[C@@H](C)OCCC=C)cc21 ZINC000095451808 568614864 /nfs/dbraw/zinc/61/48/64/568614864.db2.gz IMESTZXSWIJOGJ-HUUCEWRRSA-N 0 0 400.479 3.402 50 30 HGEARN N#CCCSc1ccccc1NC(=O)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000095953547 568668314 /nfs/dbraw/zinc/66/83/14/568668314.db2.gz AOTWAFRKXREFQZ-UHFFFAOYSA-N 0 0 401.513 3.485 50 30 HGEARN CO[C@@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000096005725 568682562 /nfs/dbraw/zinc/68/25/62/568682562.db2.gz JBIDEDUYYJDQAF-ZIAGYGMSSA-N 0 0 414.428 3.481 50 30 HGEARN CCCCCCC[C@@]1(C)NC(=O)N(C[C@@H](O)COc2cccc(C(C)=O)c2)C1=O ZINC000096018750 568685764 /nfs/dbraw/zinc/68/57/64/568685764.db2.gz DVCHDWXRKOHMDV-XMSQKQJNSA-N 0 0 404.507 3.300 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2cccc(Cl)c2)c1=O ZINC000096280795 568718201 /nfs/dbraw/zinc/71/82/01/568718201.db2.gz BIAKPKNNWLJRAT-UHFFFAOYSA-N 0 0 417.856 3.108 50 30 HGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cc2ccccc2[nH]1 ZINC000025162516 568757072 /nfs/dbraw/zinc/75/70/72/568757072.db2.gz NLZPLDMHBVMXEE-UHFFFAOYSA-N 0 0 402.433 3.309 50 30 HGEARN N#Cc1ccccc1NC(=S)NC(=O)c1cccc(I)c1 ZINC000001004670 568761108 /nfs/dbraw/zinc/76/11/08/568761108.db2.gz UAIGBEOTYSSJPX-UHFFFAOYSA-N 0 0 407.236 3.290 50 30 HGEARN COCCN=C1Nc2ccccc2CN[C@]12CCN(C(=O)c1c[nH]c3ccccc31)C2 ZINC000097078016 568767529 /nfs/dbraw/zinc/76/75/29/568767529.db2.gz YRRWOOKUXVECIK-DEOSSOPVSA-N 0 0 417.513 3.013 50 30 HGEARN CCc1cccc(N2c3nc(N)c4c(N)nc(N(C)C(C)C)c(C#N)c4c3CC2=O)c1 ZINC000025463624 568771626 /nfs/dbraw/zinc/77/16/26/568771626.db2.gz TZCOKBAYTMQDEY-UHFFFAOYSA-N 0 0 415.501 3.294 50 30 HGEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002495314 568776343 /nfs/dbraw/zinc/77/63/43/568776343.db2.gz SKJCXCBJZYCVDD-HNAYVOBHSA-N 0 0 420.421 3.453 50 30 HGEARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C#N)C2=O)cc1 ZINC000002649963 568796118 /nfs/dbraw/zinc/79/61/18/568796118.db2.gz VRLHYKJRYYWVAF-HSZRJFAPSA-N 0 0 404.470 3.261 50 30 HGEARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O ZINC000002653638 568797095 /nfs/dbraw/zinc/79/70/95/568797095.db2.gz OGDKCVKLHUQOOR-ODXCJYRJSA-N 0 0 402.882 3.287 50 30 HGEARN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C2=O ZINC000002663186 568799518 /nfs/dbraw/zinc/79/95/18/568799518.db2.gz OMZVQJSWUUBMQU-FKIZINRSSA-N 0 0 402.882 3.287 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 ZINC000002664404 568799884 /nfs/dbraw/zinc/79/98/84/568799884.db2.gz AKDVXQPHUDMGMF-XOBRGWDASA-N 0 0 418.542 3.176 50 30 HGEARN Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-] ZINC000002733111 568805112 /nfs/dbraw/zinc/80/51/12/568805112.db2.gz SIPDWZVVMTZLOX-VXLYETTFSA-N 0 0 414.495 3.006 50 30 HGEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)cc1OCCO ZINC000002772889 568807943 /nfs/dbraw/zinc/80/79/43/568807943.db2.gz SXYSXWVEWRVIAO-YBFXNURJSA-N 0 0 424.320 3.149 50 30 HGEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)C3=CC[C@]21C ZINC000257357544 568818190 /nfs/dbraw/zinc/81/81/90/568818190.db2.gz OTBHQPRZABRZMT-QRGDOYADSA-N 0 0 416.489 3.272 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005818318 568819128 /nfs/dbraw/zinc/81/91/28/568819128.db2.gz STUHOVBFDYYOLP-MOBKVPTQSA-N 0 0 420.509 3.057 50 30 HGEARN N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCCc1ccccc1 ZINC000002973452 568832152 /nfs/dbraw/zinc/83/21/52/568832152.db2.gz SLVXSZMFMRCFLM-UHFFFAOYSA-N 0 0 406.511 3.151 50 30 HGEARN Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)Nc2ccc(Cl)cc2)cc1 ZINC000006030183 568835838 /nfs/dbraw/zinc/83/58/38/568835838.db2.gz RLJRETIVIVAGNG-UHFFFAOYSA-N 0 0 407.923 3.180 50 30 HGEARN N#Cc1ccc(OCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000003270357 568870527 /nfs/dbraw/zinc/87/05/27/568870527.db2.gz OEGDWDILAFEFHN-UHFFFAOYSA-N 0 0 413.739 3.186 50 30 HGEARN COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000003283788 568872260 /nfs/dbraw/zinc/87/22/60/568872260.db2.gz CYMYLWBGNOZJQD-UHFFFAOYSA-N 0 0 401.488 3.198 50 30 HGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2nn(CCC)c(=O)c3ccccc32)c1C ZINC000003293979 568874330 /nfs/dbraw/zinc/87/43/30/568874330.db2.gz FDEAVXNHZAXJAE-UHFFFAOYSA-N 0 0 407.470 3.451 50 30 HGEARN N#Cc1ccc(CS(=O)(=O)CC(=O)NCCc2ccc(Cl)cc2Cl)cc1 ZINC000058014351 568875905 /nfs/dbraw/zinc/87/59/05/568875905.db2.gz PDEMNTDARJSHFQ-UHFFFAOYSA-N 0 0 411.310 3.139 50 30 HGEARN N=C(NN=Cc1ccco1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000004017528 568877264 /nfs/dbraw/zinc/87/72/64/568877264.db2.gz MIHTUHFTLRMGTO-NXSNIQIJSA-N 0 0 411.270 3.300 50 30 HGEARN N#CCCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1cccc(Cl)c1 ZINC000003385936 568893412 /nfs/dbraw/zinc/89/34/12/568893412.db2.gz BFNIDQDRJVSHMZ-UHFFFAOYSA-N 0 0 414.878 3.060 50 30 HGEARN C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003516639 568911761 /nfs/dbraw/zinc/91/17/61/568911761.db2.gz CSTHZIIEHHKIQP-LBPRGKRZSA-N 0 0 417.556 3.010 50 30 HGEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1 ZINC000004148406 568916611 /nfs/dbraw/zinc/91/66/11/568916611.db2.gz JWLSCWOLRSQPEN-TZIWHRDSSA-N 0 0 413.495 3.377 50 30 HGEARN COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000001413192 568933249 /nfs/dbraw/zinc/93/32/49/568933249.db2.gz JTKYWDUTPWLOTR-LAUBAEHRSA-N 0 0 411.429 3.457 50 30 HGEARN COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000001413209 568933296 /nfs/dbraw/zinc/93/32/96/568933296.db2.gz MLACUOPCPKGEAQ-UTKZUKDTSA-N 0 0 411.429 3.457 50 30 HGEARN C=CCNc1nc([C@]2(C)C[C@@]3(C[C@@H](COCCC(C)C)OC3=O)C(=O)O2)cs1 ZINC000004229252 568952940 /nfs/dbraw/zinc/95/29/40/568952940.db2.gz ZODBUEYXUFSRTI-PNHOKKKMSA-N 0 0 408.520 3.268 50 30 HGEARN COc1ccc(OCCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1 ZINC000007990853 568967037 /nfs/dbraw/zinc/96/70/37/568967037.db2.gz IPSQTDHSGVKTJZ-UHFFFAOYSA-N 0 0 400.456 3.262 50 30 HGEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1C ZINC000008131167 568975294 /nfs/dbraw/zinc/97/52/94/568975294.db2.gz LBWRAUKJJWASNN-HXUWFJFHSA-N 0 0 404.470 3.118 50 30 HGEARN CCN(CC)C(=O)c1sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000006046285 568981102 /nfs/dbraw/zinc/98/11/02/568981102.db2.gz VBEBUQKTOJGRAD-UHFFFAOYSA-N 0 0 400.460 3.500 50 30 HGEARN CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3F)[C@@H](CCO)C2)s1 ZINC000107100582 568991128 /nfs/dbraw/zinc/99/11/28/568991128.db2.gz KAQWVXVWQTYQST-IBGZPJMESA-N 0 0 416.562 3.078 50 30 HGEARN C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O ZINC000011782840 568992283 /nfs/dbraw/zinc/99/22/83/568992283.db2.gz AUXLVLDXMIEVTM-VWLOTQADSA-N 0 0 419.525 3.402 50 30 HGEARN C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccncc2)C1=O ZINC000011782841 568992310 /nfs/dbraw/zinc/99/23/10/568992310.db2.gz AUXLVLDXMIEVTM-RUZDIDTESA-N 0 0 419.525 3.402 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N2 ZINC000013362719 568999129 /nfs/dbraw/zinc/99/91/29/568999129.db2.gz XTDZUUNSUKKTKK-INIZCTEOSA-N 0 0 413.499 3.451 50 30 HGEARN C=C(C)CN(CC)CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000016338891 569005348 /nfs/dbraw/zinc/00/53/48/569005348.db2.gz XURORWJRJZGLQG-UHFFFAOYSA-N 0 0 407.580 3.396 50 30 HGEARN C=CCN(CC=C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O ZINC000015003178 569004259 /nfs/dbraw/zinc/00/42/59/569004259.db2.gz MLOGSQDMESMCIY-DEOSSOPVSA-N 0 0 421.472 3.008 50 30 HGEARN C=CCn1c(SCC(=O)NCc2cccnc2)nc2sc(C)c(C)c2c1=O ZINC000000907750 569006159 /nfs/dbraw/zinc/00/61/59/569006159.db2.gz VZRFJCFELSXFOT-UHFFFAOYSA-N 0 0 400.529 3.064 50 30 HGEARN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O ZINC000012852373 569010521 /nfs/dbraw/zinc/01/05/21/569010521.db2.gz NLBMDXFAFXWCJN-OAQYLSRUSA-N 0 0 410.380 3.380 50 30 HGEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000015894401 569019949 /nfs/dbraw/zinc/01/99/49/569019949.db2.gz OJEXABLRYPURKZ-ZPTLURPKSA-N 0 0 414.552 3.311 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000015894424 569019959 /nfs/dbraw/zinc/01/99/59/569019959.db2.gz LWQMERIBLJRVOF-HFJCDAHVSA-N 0 0 420.556 3.071 50 30 HGEARN COc1cc(NC(=O)CSc2nc(C3CC3)nc(C)c2C#N)cc(OC)c1OC ZINC000012921817 569023079 /nfs/dbraw/zinc/02/30/79/569023079.db2.gz JOPJJJHVLGJDOB-UHFFFAOYSA-N 0 0 414.487 3.291 50 30 HGEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccc(NC(=O)C4CC4)s3)CC2)cc1 ZINC000012924464 569023596 /nfs/dbraw/zinc/02/35/96/569023596.db2.gz LIPGPNLKTZNJMO-UHFFFAOYSA-N 0 0 408.527 3.316 50 30 HGEARN C=CCN(Cc1cc(C(C)=O)ccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000006231384 569033737 /nfs/dbraw/zinc/03/37/37/569033737.db2.gz RGDAUVGZLGYFIN-UHFFFAOYSA-N 0 0 416.499 3.233 50 30 HGEARN COc1cc(C(=O)c2c3nc4ccccc4n3cc(C#N)c2N)cc(OC)c1OC ZINC000006584198 569067959 /nfs/dbraw/zinc/06/79/59/569067959.db2.gz VHDZVMWSYYMZGI-UHFFFAOYSA-N 0 0 402.410 3.198 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000006659464 569083750 /nfs/dbraw/zinc/08/37/50/569083750.db2.gz ZUXJUTYZEGQEER-MYLWSRITSA-N 0 0 406.573 3.254 50 30 HGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(F)cc2)c1C ZINC000064813516 569100010 /nfs/dbraw/zinc/10/00/10/569100010.db2.gz LJWYCTGECCUSSF-UHFFFAOYSA-N 0 0 417.444 3.373 50 30 HGEARN C=CCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)c1 ZINC000006753201 569111765 /nfs/dbraw/zinc/11/17/65/569111765.db2.gz RFJHRCJQXDTBGM-JOCHJYFZSA-N 0 0 405.454 3.193 50 30 HGEARN N#Cc1cccc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)c1 ZINC000065115318 569179341 /nfs/dbraw/zinc/17/93/41/569179341.db2.gz YMLDRJDMMHYSCV-UHFFFAOYSA-N 0 0 410.455 3.126 50 30 HGEARN Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1 ZINC000006928375 569183830 /nfs/dbraw/zinc/18/38/30/569183830.db2.gz IIJYJSYRXNNUEJ-OAHLLOKOSA-N 0 0 411.845 3.055 50 30 HGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000065304918 569220382 /nfs/dbraw/zinc/22/03/82/569220382.db2.gz GAYWRFGZVKNKDE-UHFFFAOYSA-N 0 0 424.545 3.437 50 30 HGEARN COc1ccccc1N(CCC#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O ZINC000007313738 569232842 /nfs/dbraw/zinc/23/28/42/569232842.db2.gz KNKRAOZUUAKYRP-UHFFFAOYSA-N 0 0 413.783 3.476 50 30 HGEARN CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OC)C(F)(F)F ZINC000002191728 569293797 /nfs/dbraw/zinc/29/37/97/569293797.db2.gz XJBHKFGDYYYTGN-XXFAHNHDSA-N 0 0 403.426 3.114 50 30 HGEARN COc1ccc(C=NN=C2NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)c(OC)c1 ZINC000252630183 569311627 /nfs/dbraw/zinc/31/16/27/569311627.db2.gz UWPDDURSWAZRTH-DDKXDHRPSA-N 0 0 412.427 3.206 50 30 HGEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccc(F)cc3)n1C(C)C)c2=O ZINC000252667689 569319059 /nfs/dbraw/zinc/31/90/59/569319059.db2.gz DFVULFWSXIHLIN-UHFFFAOYSA-N 0 0 415.428 3.290 50 30 HGEARN Cc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)C(Br)=C2)cc1 ZINC000003123218 569323028 /nfs/dbraw/zinc/32/30/28/569323028.db2.gz BXAQBYFIQWKQFB-UHFFFAOYSA-N 0 0 419.094 3.265 50 30 HGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(Br)c1 ZINC000002257066 569326533 /nfs/dbraw/zinc/32/65/33/569326533.db2.gz ZMNHTSDJSUZOFO-AWEZNQCLSA-N 0 0 410.239 3.443 50 30 HGEARN CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C ZINC000071770408 569359048 /nfs/dbraw/zinc/35/90/48/569359048.db2.gz MPUBWHQLXGUYMK-WNZOUGAESA-N 0 0 418.505 3.496 50 30 HGEARN Cn1c2nc(N=NC=CCc3ccccc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000253531350 569382546 /nfs/dbraw/zinc/38/25/46/569382546.db2.gz XFKPBBRAMWPIKM-WHSBOZHRSA-N 0 0 414.469 3.189 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(F)cc1 ZINC000002400814 569395411 /nfs/dbraw/zinc/39/54/11/569395411.db2.gz YYSIHISDUHGWBE-NHFJDJAPSA-N 0 0 415.428 3.120 50 30 HGEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccco1 ZINC000002430370 569399203 /nfs/dbraw/zinc/39/92/03/569399203.db2.gz LCSSKULXBFEVQK-NCELDCMTSA-N 0 0 401.426 3.045 50 30 HGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 ZINC000013118163 569409560 /nfs/dbraw/zinc/40/95/60/569409560.db2.gz KNPXTNYKJNPNTR-WXVFVKJXSA-N 0 0 413.455 3.014 50 30 HGEARN COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Br)cc2)c1C#N ZINC000019337709 569419838 /nfs/dbraw/zinc/41/98/38/569419838.db2.gz IUXNYZWDHQWGNA-UHFFFAOYSA-N 0 0 403.261 3.102 50 30 HGEARN C=CCO[C@@H](C)C(=O)Nc1ccc(-c2nnc(CNC(=O)OC(C)(C)C)[nH]2)cc1 ZINC000078878784 569421325 /nfs/dbraw/zinc/42/13/25/569421325.db2.gz WPIFUEYWIXUPGE-ZDUSSCGKSA-N 0 0 401.467 3.026 50 30 HGEARN O=C(NCC#Cc1ccc(C(F)(F)F)cc1)NCC[S@@](=O)Cc1ccccc1 ZINC000078992927 569422981 /nfs/dbraw/zinc/42/29/81/569422981.db2.gz OSUSALOBVIIHDN-NDEPHWFRSA-N 0 0 408.445 3.305 50 30 HGEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(C)=O)c1)N(C)CC3)OCO2 ZINC000079188312 569429078 /nfs/dbraw/zinc/42/90/78/569429078.db2.gz ZVBKGTCBPMCDRV-UHFFFAOYSA-N 0 0 408.454 3.402 50 30 biogenic HGEARN COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)ccc1OC(C)=O ZINC000019835473 569430897 /nfs/dbraw/zinc/43/08/97/569430897.db2.gz MWLLHDXCLRCYOA-OEAKJJBVSA-N 0 0 401.894 3.426 50 30 HGEARN C[C@H]1NC(=NC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)S[C@@H]1C ZINC000067349820 571081630 /nfs/dbraw/zinc/08/16/30/571081630.db2.gz MHZSOBYOAIFVOQ-VXGBXAGGSA-N 0 0 408.549 3.002 50 30 HGEARN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000039578185 571133776 /nfs/dbraw/zinc/13/37/76/571133776.db2.gz FVHBMEMWYFJXSZ-HXUWFJFHSA-N 0 0 401.369 3.006 50 30 HGEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3cc(O)ccc3O)nc21 ZINC000008926454 571160290 /nfs/dbraw/zinc/16/02/90/571160290.db2.gz MPAOLSRKHWTZMK-UWVJOHFNSA-N 0 0 413.235 3.136 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccnc1Oc1cccc(F)c1 ZINC000040094260 571161742 /nfs/dbraw/zinc/16/17/42/571161742.db2.gz ZZHKOIWPDJIYSK-UHFFFAOYSA-N 0 0 420.444 3.439 50 30 HGEARN C[C@H]1CCCC[C@@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O ZINC000040118695 571174949 /nfs/dbraw/zinc/17/49/49/571174949.db2.gz YBAZFRKAAZVKJU-IFXJQAMLSA-N 0 0 408.424 3.381 50 30 HGEARN CCOC(=O)Nc1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000040120662 571176651 /nfs/dbraw/zinc/17/66/51/571176651.db2.gz KGFPBYMYNDZDNW-UHFFFAOYSA-N 0 0 407.474 3.476 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009068682 571218213 /nfs/dbraw/zinc/21/82/13/571218213.db2.gz PMQWOXADWIRAGO-CTNGQTDRSA-N 0 0 423.465 3.461 50 30 HGEARN CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009422411 571257321 /nfs/dbraw/zinc/25/73/21/571257321.db2.gz HFTYDGCACWJZDH-BPNFLLTHSA-N 0 0 410.561 3.267 50 30 HGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)Cc3ccc4c(c3)OCO4)sc2C1 ZINC000009521535 571265774 /nfs/dbraw/zinc/26/57/74/571265774.db2.gz YIGSFIVLTNVAQV-UHFFFAOYSA-N 0 0 413.455 3.044 50 30 HGEARN Cc1ccc(N2C(=O)N(Cc3ccc(C#N)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009941022 571291019 /nfs/dbraw/zinc/29/10/19/571291019.db2.gz FMNRXOSQFXWWFF-RBUKOAKNSA-N 0 0 415.902 3.128 50 30 HGEARN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(C)c2C)c(OC)c1 ZINC000252626193 571308976 /nfs/dbraw/zinc/30/89/76/571308976.db2.gz QYBRJTSISQCIES-UHFFFAOYSA-N 0 0 419.445 3.836 50 30 HGEARN COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(C#N)c1 ZINC000010353822 132247987 /nfs/dbraw/zinc/24/79/87/132247987.db2.gz SFTLLYBXNVNESC-HXUWFJFHSA-N 0 0 421.478 3.212 50 30 HGEARN CC(C)c1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000006719810 132313599 /nfs/dbraw/zinc/31/35/99/132313599.db2.gz HVQRCXBKMTUQTI-UHFFFAOYSA-N 0 0 403.530 3.326 50 30 HGEARN CCCc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000006759332 132315133 /nfs/dbraw/zinc/31/51/33/132315133.db2.gz GBJQWEFQGZISJI-UHFFFAOYSA-N 0 0 403.530 3.155 50 30 HGEARN COc1c2c(cc3c1C=C(C(=O)c1ccc4c(c1)CCN4C(C)=O)N(C)CC3)OCO2 ZINC000079190321 518128167 /nfs/dbraw/zinc/12/81/67/518128167.db2.gz ODRSPMJSBZLZTL-UHFFFAOYSA-N 0 0 420.465 3.045 50 30 biogenic HGEARN C#CCN(Cc1ccc(C)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000058005023 518260078 /nfs/dbraw/zinc/26/00/78/518260078.db2.gz NGYQTFINWKNBNI-UHFFFAOYSA-N 0 0 410.539 3.445 50 30 HGEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2F)c2ccccc21 ZINC000032072526 518266239 /nfs/dbraw/zinc/26/62/39/518266239.db2.gz CTMXZMJXTLEEID-JOCHJYFZSA-N 0 0 404.376 3.408 50 30 HGEARN C#CC[C@]1(C(=O)NCc2ccccc2Cn2cccn2)CCCN1C(=O)OC(C)(C)C ZINC000225470818 518338598 /nfs/dbraw/zinc/33/85/98/518338598.db2.gz BMZRLBSQYMWHRC-XMMPIXPASA-N 0 0 422.529 3.341 50 30 HGEARN CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1 ZINC000032827725 518591621 /nfs/dbraw/zinc/59/16/21/518591621.db2.gz IOFGVNFZONDYLX-UHFFFAOYSA-N 0 0 421.501 3.371 50 30 HGEARN C=CCNC(=O)[C@@H]1CCCN(c2nc(=O)c3scc(-c4cccc(OC)c4)c3[nH]2)C1 ZINC000049421331 518918445 /nfs/dbraw/zinc/91/84/45/518918445.db2.gz WGZTWJJHHNGSJC-OAHLLOKOSA-N 0 0 424.526 3.179 50 30 HGEARN C=CCOc1cccc(C(=O)N2CCC3(C[C@@H]3C(=O)NCCc3ccccn3)CC2)c1 ZINC000012042117 519051377 /nfs/dbraw/zinc/05/13/77/519051377.db2.gz OKFQKPQJYJJHHY-JOCHJYFZSA-N 0 0 419.525 3.248 50 30 HGEARN C=CCOc1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 ZINC000064988709 519056248 /nfs/dbraw/zinc/05/62/48/519056248.db2.gz YZPYJVVQNSAFEG-HXUWFJFHSA-N 0 0 416.499 3.116 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(OC)c2)n(-c2cccc(Cl)c2)c1=O ZINC000037558945 519158055 /nfs/dbraw/zinc/15/80/55/519158055.db2.gz KLHBSOJQIZFCDC-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(=O)c2cccnc2nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000031615258 519161336 /nfs/dbraw/zinc/16/13/36/519161336.db2.gz JYAZJGDPAZIWHB-UHFFFAOYSA-N 0 0 410.543 3.155 50 30 HGEARN C=CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nnc1SC[C@H]1CCCO1 ZINC000012512492 519179263 /nfs/dbraw/zinc/17/92/63/519179263.db2.gz ZDHGSCCFLHKHCC-MRXNPFEDSA-N 0 0 402.520 3.096 50 30 HGEARN C=CCn1c2c(cc(F)cc2F)sc1=NC(=O)Cc1ccc(S(C)(=O)=O)cc1 ZINC000101119879 519260178 /nfs/dbraw/zinc/26/01/78/519260178.db2.gz GPZWBQUHPQGEST-ZBJSNUHESA-N 0 0 422.478 3.241 50 30 HGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000001456175 520824270 /nfs/dbraw/zinc/82/42/70/520824270.db2.gz IONKUQFQCQUQPN-PGRDOPGGSA-N 0 0 410.514 3.443 50 30 biogenic HGEARN COC1=CC(=O)[C@]2(C)CC=CC[C@H]2[C@@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000017173240 522650066 /nfs/dbraw/zinc/65/00/66/522650066.db2.gz JCPAETBFOQLXNO-DRXOMFRESA-N 0 0 422.543 3.182 50 30 HGEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cccn2C)C1=O ZINC000036257579 522894861 /nfs/dbraw/zinc/89/48/61/522894861.db2.gz KIKCRNYJZKZDJR-LFIBNONCSA-N 0 0 400.456 3.196 50 30 HGEARN COc1cc2c(cc1OC)C(=CC(=O)c1ccc(-n3ccnc3)c([N+](=O)[O-])c1)NCC2 ZINC000009014628 523020833 /nfs/dbraw/zinc/02/08/33/523020833.db2.gz IKBQXHGASUOHAO-ATVHPVEESA-N 0 0 420.425 3.167 50 30 HGEARN COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1 ZINC000020548973 523363972 /nfs/dbraw/zinc/36/39/72/523363972.db2.gz AKPWCZHOMPTCTI-DHRITJCHSA-N 0 0 422.514 3.276 50 30 HGEARN CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1 ZINC000032898785 524005074 /nfs/dbraw/zinc/00/50/74/524005074.db2.gz WTPFUCPMTPANNB-HNNXBMFYSA-N 0 0 411.483 3.245 50 30 HGEARN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cn(CC#N)c4ccccc34)C2=O)c1 ZINC000009189747 524590020 /nfs/dbraw/zinc/59/00/20/524590020.db2.gz HUOVKLQFGNJBIY-XDHOZWIPSA-N 0 0 413.437 3.005 50 30 HGEARN COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)[C@@]2(C#N)C(=N)OC(=N)[C@@]12C#N ZINC000036351264 524816794 /nfs/dbraw/zinc/81/67/94/524816794.db2.gz SCHPPGPABPIECI-VVIORFSUSA-N 0 0 401.426 3.094 50 30 HGEARN Cc1cc(N(CCC#N)C(=O)CN2CCN(c3nccs3)CC2)ccc1Cl ZINC000034865647 525031902 /nfs/dbraw/zinc/03/19/02/525031902.db2.gz FDKPZLSYUNNRAH-UHFFFAOYSA-N 0 0 403.939 3.174 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000102801230 525214577 /nfs/dbraw/zinc/21/45/77/525214577.db2.gz QACOLBPSUBAUKV-BQHDEFSVSA-N 0 0 423.465 3.305 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccncc3)C2)cc1OC ZINC000018200856 525233396 /nfs/dbraw/zinc/23/33/96/525233396.db2.gz YKSYQIHFNVBFHD-YCRPNKLZSA-N 0 0 403.442 3.106 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)c(O)c3)C2)cc1 ZINC000016956778 525399206 /nfs/dbraw/zinc/39/92/06/525399206.db2.gz KTBUYWBJQCGESZ-IVZQSRNASA-N 0 0 418.453 3.417 50 30 HGEARN N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@H]21 ZINC000020591996 526430663 /nfs/dbraw/zinc/43/06/63/526430663.db2.gz UUQAVRCMDBGQNW-QYZOEREBSA-N 0 0 419.282 3.461 50 30 HGEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cccnc2OCC(F)(F)F)CC1 ZINC000024770602 526510707 /nfs/dbraw/zinc/51/07/07/526510707.db2.gz WPUGHIWQDAFCHG-QGZVFWFLSA-N 0 0 422.382 3.184 50 30 HGEARN N#Cc1c(N)nc(N2CCC[C@H](O)C2)c(C#N)c1[C@@H](C#N)Cc1ccc(F)cc1Cl ZINC000035262620 526526723 /nfs/dbraw/zinc/52/67/23/526526723.db2.gz VVOGDOXCMLHAHO-HIFRSBDPSA-N 0 0 424.867 3.011 50 30 HGEARN N#Cc1cc2c(nc1N1CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccccc43)CC1)CCCC2 ZINC000032072227 526580612 /nfs/dbraw/zinc/58/06/12/526580612.db2.gz LRNHFWCNABJHJZ-QFIPXVFZSA-N 0 0 415.497 3.261 50 30 HGEARN N#Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)N2CCCCC2)cc1 ZINC000045619729 526584132 /nfs/dbraw/zinc/58/41/32/526584132.db2.gz DZVPFOUIGWQDLP-UHFFFAOYSA-N 0 0 404.495 3.362 50 30 HGEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)C1c3ccccc3C2c2ccccc21 ZINC000018255786 527117407 /nfs/dbraw/zinc/11/74/07/527117407.db2.gz NFKLJFOPFDJIRZ-CEDSOCQSSA-N 0 0 410.429 3.324 50 30 HGEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)CN(C[C@H]1CCCO1)CO3 ZINC000013691978 527124228 /nfs/dbraw/zinc/12/42/28/527124228.db2.gz BQLLHLAEBMJMAO-ICFKLBPISA-N 0 0 407.422 3.362 50 30 HGEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNC[C@H]1CCCO1 ZINC000020575814 527138075 /nfs/dbraw/zinc/13/80/75/527138075.db2.gz KHRVXMZLTIFJGU-QJISPJEISA-N 0 0 422.503 3.030 50 30 HGEARN O=S1(=O)OC[C@@H]2[C@@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000002040045 527317341 /nfs/dbraw/zinc/31/73/41/527317341.db2.gz AAPVQEMYVNZIOO-MUBRXSNZSA-N 0 0 422.928 3.356 50 30 HGEARN FC(F)(F)C(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1 ZINC000098042938 527661709 /nfs/dbraw/zinc/66/17/09/527661709.db2.gz YMYYQQXQJLALOO-UHFFFAOYSA-N 0 0 423.182 3.122 50 30 HGEARN CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC ZINC000000694936 557061796 /nfs/dbraw/zinc/06/17/96/557061796.db2.gz ICAGNURCJHQZGO-WOJGMQOQSA-N 0 0 413.293 3.169 50 30 HGEARN COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000000852727 557101641 /nfs/dbraw/zinc/10/16/41/557101641.db2.gz PENPNERYCSETMP-ZQFKLAOWSA-N 0 0 409.441 3.445 50 30 HGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001066150 557166557 /nfs/dbraw/zinc/16/65/57/557166557.db2.gz AKPCABDSQNZFRP-HNNXBMFYSA-N 0 0 418.203 3.241 50 30 HGEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC ZINC000001155939 557213736 /nfs/dbraw/zinc/21/37/36/557213736.db2.gz SCBJILOXRMWGCY-UDWIEESQSA-N 0 0 421.475 3.222 50 30 HGEARN Nc1c(Br)cc(S(=O)(=O)OCC(F)(F)F)cc1Br ZINC000002581933 557358020 /nfs/dbraw/zinc/35/80/20/557358020.db2.gz HAWMHKXJJFZLRU-UHFFFAOYSA-N 0 0 413.009 3.061 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002800970 557390823 /nfs/dbraw/zinc/39/08/23/557390823.db2.gz OPZGDVQHOJOHHD-LJQANCHMSA-N 0 0 414.458 3.388 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1ccccc1 ZINC000004192898 557527263 /nfs/dbraw/zinc/52/72/63/557527263.db2.gz OTHUZLVICFOTBO-YUMLTWSLSA-N 0 0 406.916 3.255 50 30 HGEARN CCCS(=O)(=O)c1csc(C(=O)OC)c1N=NCc1ccc(N(C)C)cc1 ZINC000004347503 557544574 /nfs/dbraw/zinc/54/45/74/557544574.db2.gz GFMXEESKVHJIFL-YBFXNURJSA-N 0 0 409.533 3.230 50 30 HGEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000004366467 557547580 /nfs/dbraw/zinc/54/75/80/557547580.db2.gz KFNXGLWFXITWEY-PXLXIMEGSA-N 0 0 410.451 3.227 50 30 HGEARN CSC(=NS(=O)(=O)c1ccccc1)NCc1c(N(C)C)cccc1N(C)C ZINC000004693395 557581991 /nfs/dbraw/zinc/58/19/91/557581991.db2.gz WRPOPVCRPCCGBV-UHFFFAOYSA-N 0 0 406.577 3.016 50 30 HGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000004785441 557597975 /nfs/dbraw/zinc/59/79/75/557597975.db2.gz RJUDCTBXLQHQNH-KRWDZBQOSA-N 0 0 401.459 3.194 50 30 HGEARN CCNC(=S)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1 ZINC000006463142 557703859 /nfs/dbraw/zinc/70/38/59/557703859.db2.gz LOTYKXDLTODPCP-CIAFOILYSA-N 0 0 402.476 3.390 50 30 HGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(OC)c2)c1=O ZINC000002409608 557705857 /nfs/dbraw/zinc/70/58/57/557705857.db2.gz RHCFILLLVZJMAG-DHRITJCHSA-N 0 0 410.437 3.371 50 30 HGEARN COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000002729843 557753898 /nfs/dbraw/zinc/75/38/98/557753898.db2.gz ZKUAOGINMIPJMJ-DVCONVQISA-N 0 0 417.918 3.398 50 30 HGEARN CNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000002729406 557753929 /nfs/dbraw/zinc/75/39/29/557753929.db2.gz JYNPRFCGOZMPIM-HLGQQVFSSA-N 0 0 401.463 3.102 50 30 HGEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCCOCCOc1ccc(C)cc1 ZINC000002888139 557768146 /nfs/dbraw/zinc/76/81/46/557768146.db2.gz VMUDSVSWUHNDGA-MFKUBSTISA-N 0 0 410.474 3.342 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1 ZINC000004333747 558263636 /nfs/dbraw/zinc/26/36/36/558263636.db2.gz LXKGZPQIRBOLRH-FQEVSTJZSA-N 0 0 401.422 3.264 50 30 HGEARN N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)cc1 ZINC000019862726 558298543 /nfs/dbraw/zinc/29/85/43/558298543.db2.gz SDOVYCIYLMSREC-GOSISDBHSA-N 0 0 415.490 3.072 50 30 HGEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]cn2)c1 ZINC000012371543 558389646 /nfs/dbraw/zinc/38/96/46/558389646.db2.gz HGMCFLYXQSKMLN-FQEVSTJZSA-N 0 0 421.428 3.378 50 30 HGEARN COc1ccc(C)c2c1N(C(=O)CCc1c(C)nc3c(C#N)cnn3c1C)CCC2 ZINC000072094080 558459892 /nfs/dbraw/zinc/45/98/92/558459892.db2.gz TVGPSRSAJQNKOT-UHFFFAOYSA-N 0 0 403.486 3.447 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013161727 558524455 /nfs/dbraw/zinc/52/44/55/558524455.db2.gz MUPJGKVXBOPCBD-KRWDZBQOSA-N 0 0 400.387 3.111 50 30 HGEARN O=C1Nc2ccc([N+](=O)[O-])cc2C1=N[N-]c1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000013302268 558529613 /nfs/dbraw/zinc/52/96/13/558529613.db2.gz XRQJIRUIUMXTLR-UHFFFAOYSA-N 0 0 400.358 3.142 50 30 HGEARN NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(Cl)cc2)S1 ZINC000013425272 558532429 /nfs/dbraw/zinc/53/24/29/558532429.db2.gz OMWJZOCZOCLYCQ-VFOOBRQFSA-N 0 0 417.874 3.076 50 30 HGEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)O1 ZINC000013594291 558546641 /nfs/dbraw/zinc/54/66/41/558546641.db2.gz MBQKLYHMXALUBD-INIZCTEOSA-N 0 0 416.493 3.113 50 30 HGEARN CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000004518301 558642158 /nfs/dbraw/zinc/64/21/58/558642158.db2.gz RILPMCLCWPJTHI-UHFFFAOYSA-N 0 0 401.448 3.077 50 30 HGEARN C#CCNC(=O)CNC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)(F)F ZINC000072294266 558738855 /nfs/dbraw/zinc/73/88/55/558738855.db2.gz ZBRXSHLVDCJJKC-UHFFFAOYSA-N 0 0 413.343 3.231 50 30 HGEARN O=S(=O)(N/N=C/c1ccccc1I)c1ccc(Cl)cc1 ZINC000017092425 558820961 /nfs/dbraw/zinc/82/09/61/558820961.db2.gz IEEATPCPNJLCJF-CXUHLZMHSA-N 0 0 420.659 3.257 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000017112671 558822769 /nfs/dbraw/zinc/82/27/69/558822769.db2.gz HKYFOPXKTRLTLF-HXUWFJFHSA-N 0 0 411.454 3.324 50 30 biogenic HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000019314951 558866956 /nfs/dbraw/zinc/86/69/56/558866956.db2.gz JYOFOWDIPSLXLQ-QGZVFWFLSA-N 0 0 420.259 3.319 50 30 HGEARN C=CCN(C(=O)CSc1nc2n[nH]cc2c(=O)n1-c1ccccc1)c1ccccc1 ZINC000004660648 558873583 /nfs/dbraw/zinc/87/35/83/558873583.db2.gz CORWTXQSIGZDPB-UHFFFAOYSA-N 0 0 417.494 3.420 50 30 HGEARN CCOC(=O)c1nnn2c1nc(Sc1nc(C)cc(C)c1C#N)c1ccccc12 ZINC000004661165 558874441 /nfs/dbraw/zinc/87/44/41/558874441.db2.gz IPBBLHFZLMCLSK-UHFFFAOYSA-N 0 0 404.455 3.489 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000072333056 558891633 /nfs/dbraw/zinc/89/16/33/558891633.db2.gz HSNXCRRDLIEOCN-QVKFZJNVSA-N 0 0 403.442 3.106 50 30 HGEARN CCCCCCCCCCOCCOCCOCCOCCOCCOCCO ZINC000058631420 558928995 /nfs/dbraw/zinc/92/89/95/558928995.db2.gz GLGQRQQFWLTGES-UHFFFAOYSA-N 0 0 422.603 3.219 50 30 in-vitro HGEARN COCCN=C1Nc2ccccc2CN[C@]12CCN(C(=O)c1ccc3cc[nH]c3c1)C2 ZINC000097096196 558992033 /nfs/dbraw/zinc/99/20/33/558992033.db2.gz CKMWAMAPPSVIBF-DEOSSOPVSA-N 0 0 417.513 3.013 50 30 HGEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000097112929 558994985 /nfs/dbraw/zinc/99/49/85/558994985.db2.gz UFEBGISOZUVROR-QHCPKHFHSA-N 0 0 403.486 3.116 50 30 HGEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000097978246 558998992 /nfs/dbraw/zinc/99/89/92/558998992.db2.gz YVPGZUWNVLRAKT-QWXODPCNSA-N 0 0 402.462 3.026 50 30 biogenic HGEARN N#Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 ZINC000023120333 559014318 /nfs/dbraw/zinc/01/43/18/559014318.db2.gz PMRQBGBGLSKFGS-UHFFFAOYSA-N 0 0 424.522 3.443 50 30 HGEARN COc1cccc([C@@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)c1 ZINC000004770310 559055796 /nfs/dbraw/zinc/05/57/96/559055796.db2.gz IRGCFWNCFICLSM-SFHVURJKSA-N 0 0 417.465 3.005 50 30 HGEARN CNC(=O)N(O)[C@@H]1N(/N=C/c2c(O)ccc3ccccc32)C(=S)SC1(C)C ZINC000004795087 559066293 /nfs/dbraw/zinc/06/62/93/559066293.db2.gz CISJNYGNEQZDIY-VYXQJKENSA-N 0 0 404.517 3.348 50 30 HGEARN Cc1cc(C)cc(OCC(=O)ONC(=N)c2ccc(I)cc2)c1 ZINC000016426167 559077246 /nfs/dbraw/zinc/07/72/46/559077246.db2.gz KOYXHLIGYBCWDL-UHFFFAOYSA-N 0 0 424.238 3.151 50 30 HGEARN COc1ccc(OC)c(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)c1 ZINC000004906515 559201883 /nfs/dbraw/zinc/20/18/83/559201883.db2.gz MQICMPMGPNCJAM-UHFFFAOYSA-N 0 0 413.433 3.090 50 30 HGEARN Cc1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000100480724 559208780 /nfs/dbraw/zinc/20/87/80/559208780.db2.gz HDOKKAMQZREOLG-KQWNVCNZSA-N 0 0 410.480 3.164 50 30 aggregator,in-vivo HGEARN C=C(C)Cn1c(SCC(=O)CC(=O)OCC)nc2sc3c(c2c1=O)CCC3 ZINC000005017263 559228619 /nfs/dbraw/zinc/22/86/19/559228619.db2.gz LYWFNOCZZKHGAS-UHFFFAOYSA-N 0 0 406.529 3.137 50 30 HGEARN CCOC(=O)C(C#N)=NNc1cc(Cl)c(NC(=O)c2ccccc2)cc1OC ZINC000252592381 559278511 /nfs/dbraw/zinc/27/85/11/559278511.db2.gz BFDFFPYNHPWYSE-UHFFFAOYSA-N 0 0 400.822 3.455 50 30 HGEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc2c(s1)CCCC2 ZINC000006309916 559288129 /nfs/dbraw/zinc/28/81/29/559288129.db2.gz CMOZTOLKGYJOKY-UHFFFAOYSA-N 0 0 405.545 3.105 50 30 HGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005181799 559289866 /nfs/dbraw/zinc/28/98/66/559289866.db2.gz WUWINNPFZLNBDQ-WWTZIWLLSA-N 0 0 407.344 3.395 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000000627470 560178535 /nfs/dbraw/zinc/17/85/35/560178535.db2.gz QGTAUUCNYSAFKW-INIZCTEOSA-N 0 0 422.275 3.304 50 30 biogenic,in-vitro HGEARN O=C(N/C=N/OCc1c(Cl)cccc1Cl)C1CCN(c2ncccn2)CC1 ZINC000005248579 560549210 /nfs/dbraw/zinc/54/92/10/560549210.db2.gz SAFZJYQYOXHNQC-UHFFFAOYSA-N 0 0 408.289 3.276 50 30 HGEARN CCCCN1C(=O)[C@](NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000005255053 560552244 /nfs/dbraw/zinc/55/22/44/560552244.db2.gz PASJYBVNXNIECN-FQEVSTJZSA-N 0 0 423.435 3.398 50 30 HGEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCC4)ccc3C2=O)c1OC ZINC000005272666 560561242 /nfs/dbraw/zinc/56/12/42/560561242.db2.gz FMCOMFMLBNLIPO-NDENLUEZSA-N 0 0 409.438 3.321 50 30 HGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc3ccccn32)c1C#N ZINC000005315785 560564487 /nfs/dbraw/zinc/56/44/87/560564487.db2.gz GKYFLZJBHPJVRX-UHFFFAOYSA-N 0 0 406.471 3.391 50 30 HGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c(OC)c1 ZINC000005321505 560568250 /nfs/dbraw/zinc/56/82/50/560568250.db2.gz DYLQMYCJYZKCQN-WHEQGISXSA-N 0 0 418.453 3.417 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000005370326 560572883 /nfs/dbraw/zinc/57/28/83/560572883.db2.gz MCEMUTMMEUGTIR-BCJLPTRNSA-N 0 0 407.344 3.251 50 30 HGEARN C=CCN(CC(=O)Nc1ccc(CC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000005441479 560587660 /nfs/dbraw/zinc/58/76/60/560587660.db2.gz HUALPAYBYKEVNO-UHFFFAOYSA-N 0 0 415.515 3.023 50 30 HGEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000005488899 560597784 /nfs/dbraw/zinc/59/77/84/560597784.db2.gz JWTGLJJBHMLMQM-GNGBDFNJSA-N 0 0 402.497 3.100 50 30 HGEARN Cc1c(NC(=O)[C@H](C)Sc2nc(C)cc(C)c2C#N)c(=O)n(-c2ccccc2)n1C ZINC000005641977 560635934 /nfs/dbraw/zinc/63/59/34/560635934.db2.gz SOGXQHWLJFYMJY-INIZCTEOSA-N 0 0 421.526 3.487 50 30 HGEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nnc(C)s1 ZINC000004519810 560735733 /nfs/dbraw/zinc/73/57/33/560735733.db2.gz LSLYSVQHILJXMB-UHFFFAOYSA-N 0 0 416.532 3.242 50 30 HGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1OC ZINC000100874549 560761448 /nfs/dbraw/zinc/76/14/48/560761448.db2.gz YGABORCVAQZLRB-VXPUYCOJSA-N 0 0 402.497 3.042 50 30 HGEARN C=CCn1c2ccc(OCC)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100875024 560761563 /nfs/dbraw/zinc/76/15/63/560761563.db2.gz RKAHRPJDICTUTH-FCQUAONHSA-N 0 0 421.478 3.011 50 30 HGEARN C#CCn1c2ccc(C)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100875081 560761569 /nfs/dbraw/zinc/76/15/69/560761569.db2.gz JXFGGXQCKPTWIV-FCQUAONHSA-N 0 0 403.463 3.039 50 30 HGEARN Cc1ccc(S(=O)(=O)/N=C2/S/C(=C/N(C)C)C(=O)N2C2CCCCC2)cc1 ZINC000100887854 560762004 /nfs/dbraw/zinc/76/20/04/560762004.db2.gz JTFCJQONNQEZQE-SXXHPKIYSA-N 0 0 407.561 3.351 50 30 HGEARN C#CCn1c2c(cccc2C)s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100893770 560762132 /nfs/dbraw/zinc/76/21/32/560762132.db2.gz IUYGXYMOBXGGRA-FCQUAONHSA-N 0 0 403.463 3.039 50 30 HGEARN COCCCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913112 560762485 /nfs/dbraw/zinc/76/24/85/560762485.db2.gz VQLLULNJHBDDBL-IARUYYJSSA-N 0 0 416.524 3.384 50 30 HGEARN COCCCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100974623 560765311 /nfs/dbraw/zinc/76/53/11/560765311.db2.gz XBJQTTQAUUAMGN-XPRMTSCQSA-N 0 0 422.553 3.446 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccccc3)C2)cc1OC ZINC000018198907 560783647 /nfs/dbraw/zinc/78/36/47/560783647.db2.gz NELNQQDXELSOAU-YCRPNKLZSA-N 0 0 417.469 3.293 50 30 HGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1ccc(F)cc1 ZINC000018199533 560783708 /nfs/dbraw/zinc/78/37/08/560783708.db2.gz XLURSCZBFBZUMZ-MEDUHNTESA-N 0 0 409.442 3.222 50 30 HGEARN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101667107 560798230 /nfs/dbraw/zinc/79/82/30/560798230.db2.gz DBVSVBPKBQHAMV-VTNSMKTPSA-N 0 0 400.953 3.296 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1 ZINC000102564519 560816434 /nfs/dbraw/zinc/81/64/34/560816434.db2.gz QTQQLLWHIICSKT-YDJIHCHBSA-N 0 0 410.470 3.185 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1 ZINC000102550882 560817920 /nfs/dbraw/zinc/81/79/20/560817920.db2.gz KBQMYTWLQMKUFL-JBCNATCCSA-N 0 0 423.513 3.244 50 30 HGEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102647672 560818994 /nfs/dbraw/zinc/81/89/94/560818994.db2.gz FFVCHWSYPFFTMT-OCOBEBHTSA-N 0 0 412.511 3.415 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102874803 560830412 /nfs/dbraw/zinc/83/04/12/560830412.db2.gz LHSKBOMDAUCTKR-WMZGQSCCSA-N 0 0 423.465 3.305 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102929636 560834476 /nfs/dbraw/zinc/83/44/76/560834476.db2.gz SWQPYBNCHYACCS-UYAGBXLBSA-N 0 0 411.429 3.435 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102928301 560834544 /nfs/dbraw/zinc/83/45/44/560834544.db2.gz ARBSCXNVWJZPKW-LFVOPCPISA-N 0 0 410.426 3.361 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102928661 560834545 /nfs/dbraw/zinc/83/45/45/560834545.db2.gz WVLDHOYUEWZWPQ-GROYHEBESA-N 0 0 416.817 3.316 50 30 HGEARN COc1ccc(N2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000103730962 560844070 /nfs/dbraw/zinc/84/40/70/560844070.db2.gz SXXIFJQOWDEYGW-JDGZLABWSA-N 0 0 422.572 3.267 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)c1 ZINC000046125439 568428555 /nfs/dbraw/zinc/42/85/55/568428555.db2.gz KODUXJUZTTZSQO-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(F)c2)NCc2ccccn2)c1 ZINC000046126147 568428634 /nfs/dbraw/zinc/42/86/34/568428634.db2.gz ZSUAISPDURHRFU-UHFFFAOYSA-N 0 0 406.417 3.405 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NC[C@H]2CCCO2)cc1 ZINC000046130880 568429327 /nfs/dbraw/zinc/42/93/27/568429327.db2.gz RWLSAGAGGFIJHQ-HXUWFJFHSA-N 0 0 410.474 3.031 50 30 HGEARN O=C(N=C(NCCN1CCOCC1)Nc1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000046133432 568429554 /nfs/dbraw/zinc/42/95/54/568429554.db2.gz FRTGDTPGOWGKIF-UHFFFAOYSA-N 0 0 420.435 3.236 50 30 HGEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NCCN1CCOCC1 ZINC000046134917 568430005 /nfs/dbraw/zinc/43/00/05/568430005.db2.gz WUEUCIUWEQSZKP-UHFFFAOYSA-N 0 0 424.545 3.151 50 30 HGEARN Cc1cc(C)n2nc(CCCNC(=O)c3csc(-c4ccco4)n3)c(C#N)c2n1 ZINC000048235790 568432801 /nfs/dbraw/zinc/43/28/01/568432801.db2.gz AFVUURPMNZMDTK-UHFFFAOYSA-N 0 0 406.471 3.297 50 30 HGEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3cccs3)n1CC(C)C)c2=O ZINC000048315770 568438051 /nfs/dbraw/zinc/43/80/51/568438051.db2.gz XFWKZIKYUVUYBR-UHFFFAOYSA-N 0 0 417.494 3.288 50 30 HGEARN N#Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000049003918 568446588 /nfs/dbraw/zinc/44/65/88/568446588.db2.gz CLUMFYAVYAJWIR-UHFFFAOYSA-N 0 0 411.458 3.477 50 30 HGEARN C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1 ZINC000002671171 568454494 /nfs/dbraw/zinc/45/44/94/568454494.db2.gz LCNIAOONMNWTOO-UHFFFAOYSA-N 0 0 424.573 3.243 50 30 HGEARN Cc1ccc(C)c2sc(NC(=O)CN(C)S(=O)(=O)c3ccccc3C#N)nc21 ZINC000024778094 568461865 /nfs/dbraw/zinc/46/18/65/568461865.db2.gz LZOGDCBJSLUPKK-UHFFFAOYSA-N 0 0 414.512 3.044 50 30 HGEARN C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002905873 568509406 /nfs/dbraw/zinc/50/94/06/568509406.db2.gz FUEUWVKDSKCURT-UHFFFAOYSA-N 0 0 413.326 3.487 50 30 HGEARN C=CCN(c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)cc1)S(C)(=O)=O ZINC000002882304 568510759 /nfs/dbraw/zinc/51/07/59/568510759.db2.gz IPNAEXNEEPOODR-UHFFFAOYSA-N 0 0 422.890 3.331 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000095950322 568667573 /nfs/dbraw/zinc/66/75/73/568667573.db2.gz WMZDGZUOQJRXHY-UHFFFAOYSA-N 0 0 423.826 3.386 50 30 HGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCCC1 ZINC000012421191 568720284 /nfs/dbraw/zinc/72/02/84/568720284.db2.gz NMFBEFGKIAREIU-UHFFFAOYSA-N 0 0 400.504 3.378 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1 ZINC000002726609 568804129 /nfs/dbraw/zinc/80/41/29/568804129.db2.gz IIOAVJKALSMRSR-MRXNPFEDSA-N 0 0 408.325 3.381 50 30 HGEARN Cc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2cnn(C)c2C)s1 ZINC000002732489 568805154 /nfs/dbraw/zinc/80/51/54/568805154.db2.gz IAQNAYBYXCZHIJ-ZDUSSCGKSA-N 0 0 408.409 3.404 50 30 HGEARN CCc1ccccc1NC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)cc3)n2)CC1 ZINC000082087980 568821238 /nfs/dbraw/zinc/82/12/38/568821238.db2.gz CBFLEJTZURCNOX-UHFFFAOYSA-N 0 0 417.513 3.471 50 30 HGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001187200 568822551 /nfs/dbraw/zinc/82/25/51/568822551.db2.gz WCZGAIFWJYPTRW-GOSISDBHSA-N 0 0 410.382 3.261 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(C3CC3)c2c1=O ZINC000005959775 568832591 /nfs/dbraw/zinc/83/25/91/568832591.db2.gz SUULNUGGCTXLRN-GXTWGEPZSA-N 0 0 419.572 3.297 50 30 HGEARN Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)c3cccc(C#N)c3)c2=O)cc1 ZINC000057486223 568842001 /nfs/dbraw/zinc/84/20/01/568842001.db2.gz JHXDFYVCZFXUQK-UHFFFAOYSA-N 0 0 415.474 3.336 50 30 HGEARN O=C(N=C1SC2=C(CCCC2)C1C(=O)N[C@H]1CCS(=O)(=O)C1)c1cccs1 ZINC000334158643 568863053 /nfs/dbraw/zinc/86/30/53/568863053.db2.gz YWFJBCCNEDHOPV-CFTPOYRPSA-N 0 0 424.569 3.408 50 30 HGEARN COc1cc(OC)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1OC ZINC000003235609 568865454 /nfs/dbraw/zinc/86/54/54/568865454.db2.gz RYJYLRBAUAPRGT-UHFFFAOYSA-N 0 0 404.806 3.033 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Br)ccc1O ZINC000003237403 568865788 /nfs/dbraw/zinc/86/57/88/568865788.db2.gz DQSILVMBPLWXFC-UHFFFAOYSA-N 0 0 409.623 3.475 50 30 HGEARN CCOP(=O)(OCC)C(=NOC(=O)C(c1ccccc1)c1ccccc1)C(N)=O ZINC000254823699 568869091 /nfs/dbraw/zinc/86/90/91/568869091.db2.gz KXQJYPHSLBGJRA-UHFFFAOYSA-N 0 0 418.386 3.427 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)sc2C1 ZINC000003320186 568878284 /nfs/dbraw/zinc/87/82/84/568878284.db2.gz MYMJFAJBIJGBIH-CYBMUJFWSA-N 0 0 414.531 3.328 50 30 HGEARN O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NCc1ccco1 ZINC000003364736 568888975 /nfs/dbraw/zinc/88/89/75/568888975.db2.gz DAVMYYYNEZBVKM-UHFFFAOYSA-N 0 0 422.850 3.218 50 30 HGEARN C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000003403714 568896968 /nfs/dbraw/zinc/89/69/68/568896968.db2.gz LHYWFHXTHMMCSF-UHFFFAOYSA-N 0 0 416.543 3.114 50 30 HGEARN COC(=O)CC(c1coc2ccccc2c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217886084 568918184 /nfs/dbraw/zinc/91/81/84/568918184.db2.gz LQKUAJCZYAILSD-OAHLLOKOSA-N 0 0 404.374 3.331 50 30 biogenic HGEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@@H](CC)OC)nc2c1=O ZINC000072421026 568920492 /nfs/dbraw/zinc/92/04/92/568920492.db2.gz DRNXGIQMSLJFHE-CQSZACIVSA-N 0 0 414.893 3.157 50 30 HGEARN C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N[C@H](C)c3ccco3)nc2c1=O ZINC000072430381 568920619 /nfs/dbraw/zinc/92/06/19/568920619.db2.gz XXILDOXHHVAVKT-OAHLLOKOSA-N 0 0 418.453 3.442 50 30 HGEARN COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1OC ZINC000218008950 568922656 /nfs/dbraw/zinc/92/26/56/568922656.db2.gz LKDAYTAXNUOYEO-NRFANRHFSA-N 0 0 406.486 3.489 50 30 biogenic HGEARN Cc1ccc(C)c(Nc2nc(N=NCc3ccccc3O)nc(N3CCOCC3)n2)c1 ZINC000004181941 568928027 /nfs/dbraw/zinc/92/80/27/568928027.db2.gz VTXQZLKXOSYALI-OEAKJJBVSA-N 0 0 419.489 3.220 50 30 HGEARN CC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ncccc3C#N)CC2)cc1 ZINC000058804080 568929276 /nfs/dbraw/zinc/92/92/76/568929276.db2.gz MEMQNXLIGADVDS-UHFFFAOYSA-N 0 0 404.514 3.463 50 30 HGEARN COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000001413211 568933628 /nfs/dbraw/zinc/93/36/28/568933628.db2.gz MLACUOPCPKGEAQ-UWJYYQICSA-N 0 0 411.429 3.457 50 30 HGEARN CCCCCn1c(SCC#N)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O ZINC000004035641 568935384 /nfs/dbraw/zinc/93/53/84/568935384.db2.gz RRDNWMGCGVUOSV-MRXNPFEDSA-N 0 0 414.531 3.111 50 30 HGEARN C=CCNC(=O)c1ccccc1N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000004073786 568937862 /nfs/dbraw/zinc/93/78/62/568937862.db2.gz PXKFRSKJCXBEBN-DEOSSOPVSA-N 0 0 414.465 3.324 50 30 biogenic HGEARN Cc1ccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c(Br)c1 ZINC000012757020 568944236 /nfs/dbraw/zinc/94/42/36/568944236.db2.gz AZGKTIHEUHCICX-UHFFFAOYSA-N 0 0 422.304 3.034 50 30 HGEARN C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000012774379 568953561 /nfs/dbraw/zinc/95/35/61/568953561.db2.gz NZNGIJBALVNRGD-CQSZACIVSA-N 0 0 410.440 3.307 50 30 HGEARN N#Cc1ccc(CS(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 ZINC000012781329 568957943 /nfs/dbraw/zinc/95/79/43/568957943.db2.gz OIQHGNMYMAWXES-UHFFFAOYSA-N 0 0 407.499 3.485 50 30 HGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2C1 ZINC000004280345 568958731 /nfs/dbraw/zinc/95/87/31/568958731.db2.gz KQJNBCLVRIKCCY-UHFFFAOYSA-N 0 0 400.416 3.295 50 30 HGEARN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000005667895 568965631 /nfs/dbraw/zinc/96/56/31/568965631.db2.gz VAYPYXBKJOHSLS-FYWRMAATSA-N 0 0 412.540 3.072 50 30 HGEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N[C@](C)(C#N)C(C)C ZINC000008072617 568971703 /nfs/dbraw/zinc/97/17/03/568971703.db2.gz PKDULEILUYZTMO-OAQYLSRUSA-N 0 0 413.547 3.498 50 30 HGEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nnnn2C2CC2)c1C#N ZINC000008074261 568971907 /nfs/dbraw/zinc/97/19/07/568971907.db2.gz NTHDXODHCGJMPG-UHFFFAOYSA-N 0 0 413.532 3.139 50 30 HGEARN N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000008125769 568974697 /nfs/dbraw/zinc/97/46/97/568974697.db2.gz YIJJWWKWWFVHLP-UHFFFAOYSA-N 0 0 411.527 3.499 50 30 HGEARN COc1cc([C@@H]2c3ccc(N)cc3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC ZINC000085409441 568985913 /nfs/dbraw/zinc/98/59/13/568985913.db2.gz UZHFJHIMAFRNMD-QGZVFWFLSA-N 0 0 419.441 3.012 50 30 HGEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1)c1cccc(C(F)(F)F)c1 ZINC000012815200 568989374 /nfs/dbraw/zinc/98/93/74/568989374.db2.gz XTUZTYDOWYIEIS-UHFFFAOYSA-N 0 0 411.405 3.428 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1F ZINC000012467993 568991332 /nfs/dbraw/zinc/99/13/32/568991332.db2.gz GANSNRWIWDDVPU-FQEVSTJZSA-N 0 0 419.412 3.403 50 30 HGEARN C=CCS(=O)(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)OCC)CC1 ZINC000012708604 568995757 /nfs/dbraw/zinc/99/57/57/568995757.db2.gz ZHSFARSYKDUWCZ-UHFFFAOYSA-N 0 0 419.465 3.409 50 30 HGEARN C=CCC(O)(CC=C)[C@@H](C)Nc1nncc(-c2cc(OC)c(OC)c(OC)c2)n1 ZINC000012711780 568995828 /nfs/dbraw/zinc/99/58/28/568995828.db2.gz YTMDVQIZDJPKHT-CQSZACIVSA-N 0 0 400.479 3.248 50 30 HGEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1C1CC1 ZINC000012804983 568996284 /nfs/dbraw/zinc/99/62/84/568996284.db2.gz VTIZXBODQPLSJW-UHFFFAOYSA-N 0 0 417.560 3.112 50 30 HGEARN C=CCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000013711657 569000535 /nfs/dbraw/zinc/00/05/35/569000535.db2.gz OWABRBKPZRKVFY-GDNBJRDFSA-N 0 0 414.556 3.458 50 30 HGEARN C=CCN1C(=O)/C(=C/c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S ZINC000013810061 569000822 /nfs/dbraw/zinc/00/08/22/569000822.db2.gz MPVOBEVWIKIPIQ-KAMYIIQDSA-N 0 0 400.529 3.212 50 30 HGEARN CCOC(=O)N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2ccc(C)cc2)CC1 ZINC000063668516 569000962 /nfs/dbraw/zinc/00/09/62/569000962.db2.gz LZLSGUQUROZDTP-UHFFFAOYSA-N 0 0 424.501 3.435 50 30 HGEARN C=CCN(CC=C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O ZINC000015003175 569003976 /nfs/dbraw/zinc/00/39/76/569003976.db2.gz MLOGSQDMESMCIY-XMMPIXPASA-N 0 0 421.472 3.008 50 30 HGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000016890331 569005476 /nfs/dbraw/zinc/00/54/76/569005476.db2.gz RLOXZLUKEICSGL-UHFFFAOYSA-N 0 0 414.421 3.306 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1O ZINC000001105665 569006317 /nfs/dbraw/zinc/00/63/17/569006317.db2.gz RFPHZSVIKHGMCK-UHFFFAOYSA-N 0 0 424.482 3.354 50 30 HGEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O ZINC000012852370 569010538 /nfs/dbraw/zinc/01/05/38/569010538.db2.gz NLBMDXFAFXWCJN-NRFANRHFSA-N 0 0 410.380 3.380 50 30 HGEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCCSc2ccc(Cl)cc2)c1 ZINC000012861049 569011727 /nfs/dbraw/zinc/01/17/27/569011727.db2.gz LUPBMPUASPFUQX-UHFFFAOYSA-N 0 0 410.948 3.326 50 30 HGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1c2ccccc2oc1C(=O)N1CCOCC1 ZINC000012907330 569021253 /nfs/dbraw/zinc/02/12/53/569021253.db2.gz STARIVDNNSBUPQ-HNNXBMFYSA-N 0 0 419.437 3.183 50 30 HGEARN NC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O ZINC000015932042 569022998 /nfs/dbraw/zinc/02/29/98/569022998.db2.gz ZRZHMONOAAQDFL-NVNXTCNLSA-N 0 0 421.400 3.461 50 30 HGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000016035718 569027872 /nfs/dbraw/zinc/02/78/72/569027872.db2.gz PAHAYLHFVXNQDE-FPYGCLRLSA-N 0 0 417.324 3.263 50 30 HGEARN C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000012985094 569047752 /nfs/dbraw/zinc/04/77/52/569047752.db2.gz XZRQYUTXPGYWIS-UHFFFAOYSA-N 0 0 405.950 3.182 50 30 HGEARN C=CCNC(=O)[C@@H](C)OC(=O)c1cc(Br)c(OCCC)c(OC)c1 ZINC000013007320 569049779 /nfs/dbraw/zinc/04/97/79/569049779.db2.gz MWDCMRKOYLKRNI-LLVKDONJSA-N 0 0 400.269 3.094 50 30 HGEARN COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000005918402 569072045 /nfs/dbraw/zinc/07/20/45/569072045.db2.gz PUWBURISCOOYRL-OAQYLSRUSA-N 0 0 405.454 3.402 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)C1CC1 ZINC000006659884 569084036 /nfs/dbraw/zinc/08/40/36/569084036.db2.gz GXMFRAZHCGXZPL-KCSHYBADSA-N 0 0 405.328 3.005 50 30 HGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000006728381 569102272 /nfs/dbraw/zinc/10/22/72/569102272.db2.gz LSPJLKMWEYWODS-SFHVURJKSA-N 0 0 401.846 3.309 50 30 HGEARN CCc1nc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)cc2)no1 ZINC000064889473 569116120 /nfs/dbraw/zinc/11/61/20/569116120.db2.gz DVTOLGIYTMORNR-UHFFFAOYSA-N 0 0 405.433 3.272 50 30 HGEARN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 ZINC000006813458 569136846 /nfs/dbraw/zinc/13/68/46/569136846.db2.gz JBDMZVTZFVTQAJ-HXUWFJFHSA-N 0 0 418.497 3.091 50 30 HGEARN N#Cc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1 ZINC000064998782 569150425 /nfs/dbraw/zinc/15/04/25/569150425.db2.gz WQCKFILSXBDMCI-UHFFFAOYSA-N 0 0 415.384 3.215 50 30 HGEARN C=CCN1CCN(C(=O)c2c(C)oc3c2CN(Cc2ccc(OC)cc2)CC3)CC1 ZINC000065289725 569218071 /nfs/dbraw/zinc/21/80/71/569218071.db2.gz NJOPDRHQRDQCNG-UHFFFAOYSA-N 0 0 409.530 3.099 50 30 HGEARN C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 ZINC000170596488 569241948 /nfs/dbraw/zinc/24/19/48/569241948.db2.gz QHLRBVOSMWBPDF-UGKGYDQZSA-N 0 0 419.525 3.463 50 30 HGEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C#N)cc1 ZINC000009909886 569251605 /nfs/dbraw/zinc/25/16/05/569251605.db2.gz GCBONEQTAMJERK-UHFFFAOYSA-N 0 0 413.499 3.384 50 30 HGEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000013577337 569256213 /nfs/dbraw/zinc/25/62/13/569256213.db2.gz QUKOATFSHYGWLS-INIZCTEOSA-N 0 0 403.467 3.017 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000017027747 569272007 /nfs/dbraw/zinc/27/20/07/569272007.db2.gz ZKKLYLPCAPQSAP-IOGQSSPCSA-N 0 0 418.515 3.060 50 30 HGEARN C=CCN1CC(=O)N2[C@H](c3ccccc3OC)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002110719 569283977 /nfs/dbraw/zinc/28/39/77/569283977.db2.gz GGEHPMVVFSMWCY-WMZHIEFXSA-N 0 0 401.466 3.047 50 30 biogenic HGEARN CCOc1cc(C=NNS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1OC(C)C ZINC000252614460 569301274 /nfs/dbraw/zinc/30/12/74/569301274.db2.gz JJUVRYASAYVJKD-UHFFFAOYSA-N 0 0 419.503 3.143 50 30 HGEARN CCN1C(=O)/C(=C\NN=Cc2ccc(Cl)cc2)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252625416 569310263 /nfs/dbraw/zinc/31/02/63/569310263.db2.gz QJMLXQLZTGNQGU-HVGXRSESSA-N 0 0 421.888 3.285 50 30 HGEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc21 ZINC000002221030 569312979 /nfs/dbraw/zinc/31/29/79/569312979.db2.gz QHVLIVCJHKPVME-LGJNPRDNSA-N 0 0 401.474 3.220 50 30 HGEARN COc1cc(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)ccc1O ZINC000002275221 569327766 /nfs/dbraw/zinc/32/77/66/569327766.db2.gz GLANHFIIKZXAAO-ODCIPOBUSA-N 0 0 413.231 3.237 50 30 HGEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccco1 ZINC000027530874 569366240 /nfs/dbraw/zinc/36/62/40/569366240.db2.gz YVOFXEGBINWQBQ-UHFFFAOYSA-N 0 0 420.410 3.306 50 30 HGEARN C/C(Cl)=C/Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253532413 569382793 /nfs/dbraw/zinc/38/27/93/569382793.db2.gz LNZYYIGCTRTTPX-UPKOINNESA-N 0 0 421.288 3.468 50 30 HGEARN CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2sccc2C#N)s1)C1CC1 ZINC000007936616 569384957 /nfs/dbraw/zinc/38/49/57/569384957.db2.gz NDTHZIGLDNBGHM-VIFPVBQESA-N 0 0 407.546 3.496 50 30 HGEARN CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(OC)c1 ZINC000008653866 569389967 /nfs/dbraw/zinc/38/99/67/569389967.db2.gz CDSSTLJXGKCFII-UHFFFAOYSA-N 0 0 413.499 3.267 50 30 HGEARN COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 ZINC000082050230 569403179 /nfs/dbraw/zinc/40/31/79/569403179.db2.gz SISVREVYAHIVQJ-LBPRGKRZSA-N 0 0 421.881 3.423 50 30 HGEARN O=C(NCCNC(=S)N[C@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc(F)cc1 ZINC000328589502 569414760 /nfs/dbraw/zinc/41/47/60/569414760.db2.gz ZTWHVJSDECTQRJ-KRWDZBQOSA-N 0 0 420.941 3.363 50 30 HGEARN N#Cc1cnn2c1[nH]c(CSc1nnc(NCc3ccc(F)cc3)s1)cc2=O ZINC000040114320 571172110 /nfs/dbraw/zinc/17/21/10/571172110.db2.gz JGRKUGCSKQDLDR-UHFFFAOYSA-N 0 0 413.463 3.202 50 30 HGEARN N#Cc1nc(C2CC2)oc1N1CCN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000040154042 571201312 /nfs/dbraw/zinc/20/13/12/571201312.db2.gz ROCFKQVRAYMJPW-QGZVFWFLSA-N 0 0 422.407 3.178 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009122783 571225721 /nfs/dbraw/zinc/22/57/21/571225721.db2.gz DKJUJYTUNFEKGR-YVEFUNNKSA-N 0 0 414.439 3.414 50 30 HGEARN N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 ZINC000009253839 571243107 /nfs/dbraw/zinc/24/31/07/571243107.db2.gz HBSCRBDTJVTLFO-UHFFFAOYSA-N 0 0 423.494 3.286 50 30 HGEARN N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 ZINC000009403282 571255004 /nfs/dbraw/zinc/25/50/04/571255004.db2.gz CWXSMSBNFLWCOM-UHFFFAOYSA-N 0 0 419.890 3.014 50 30 HGEARN O=C(Nc1cccc(Cl)c1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009530058 571266774 /nfs/dbraw/zinc/26/67/74/571266774.db2.gz GMVDRZZNDRAHFG-HZPDHXFCSA-N 0 0 421.931 3.082 50 30 HGEARN CCC(=O)N(c1nnc(SCC(=O)N(C)C2(C#N)CCCCC2)s1)C1CC1 ZINC000009579182 571270176 /nfs/dbraw/zinc/27/01/76/571270176.db2.gz SXRRZYOTBJMOME-UHFFFAOYSA-N 0 0 407.565 3.220 50 30 HGEARN COc1ccc(OC)c([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3nnnn32)c1 ZINC000009660418 571277199 /nfs/dbraw/zinc/27/71/99/571277199.db2.gz JSQPSTVFVCFQQL-SZNDQCEHSA-N 0 0 403.442 3.106 50 30 HGEARN C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000009983090 571293548 /nfs/dbraw/zinc/29/35/48/571293548.db2.gz DRRWQUKSWKSKDL-IBGZPJMESA-N 0 0 417.252 3.271 50 30 HGEARN N#Cc1c2c(sc1NC(=O)C1CCN(S(=O)(=O)c3cccs3)CC1)CCC2 ZINC000010186804 571295967 /nfs/dbraw/zinc/29/59/67/571295967.db2.gz QBDUZKBAUIJHLK-UHFFFAOYSA-N 0 0 421.569 3.209 50 30 HGEARN C=CCN1C(=S)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354451 571301288 /nfs/dbraw/zinc/30/12/88/571301288.db2.gz IKQKJDPHVDEWFE-QGZVFWFLSA-N 0 0 413.459 3.221 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(CCc1ccccc1)Cc1ccncc1 ZINC000071853306 571303651 /nfs/dbraw/zinc/30/36/51/571303651.db2.gz LFAXQFNZCALFPC-UHFFFAOYSA-N 0 0 414.509 3.463 50 30 HGEARN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(C)c2C)cc1OC ZINC000252637824 571308939 /nfs/dbraw/zinc/30/89/39/571308939.db2.gz XXBFVLBXBNSKTE-UHFFFAOYSA-N 0 0 419.445 3.836 50 30 HGEARN CCC(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022630191 571315265 /nfs/dbraw/zinc/31/52/65/571315265.db2.gz AVKBFCMGLPZZBP-HSZRJFAPSA-N 0 0 407.514 3.379 50 30 HGEARN CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 ZINC000004412809 132276510 /nfs/dbraw/zinc/27/65/10/132276510.db2.gz OGVQJVBGJBJJDR-UHFFFAOYSA-N 0 0 400.841 3.272 50 30 HGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC ZINC000021523544 518329107 /nfs/dbraw/zinc/32/91/07/518329107.db2.gz FQWHSUYSUAYDEE-QGZVFWFLSA-N 0 0 417.469 3.082 50 30 HGEARN C#Cc1cccc(NC(=O)CNC(=O)c2csc(COc3ccc(C)cc3)n2)c1 ZINC000040151967 518362359 /nfs/dbraw/zinc/36/23/59/518362359.db2.gz LEVHYZVGCQUMRB-UHFFFAOYSA-N 0 0 405.479 3.380 50 30 HGEARN C=C(C)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 ZINC000025062823 518625833 /nfs/dbraw/zinc/62/58/33/518625833.db2.gz LLKOSAODAKRRCO-UHFFFAOYSA-N 0 0 403.573 3.256 50 30 HGEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@H]12 ZINC000049604878 518661184 /nfs/dbraw/zinc/66/11/84/518661184.db2.gz VOSKLAZEFVHLSS-MDZFNCNESA-N 0 0 412.530 3.352 50 30 biogenic HGEARN C=CCC(O)(CC=C)CNC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000014883112 518685304 /nfs/dbraw/zinc/68/53/04/518685304.db2.gz KOAHEWALTKVQDW-OAQYLSRUSA-N 0 0 404.938 3.311 50 30 HGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1 ZINC000055166823 518690502 /nfs/dbraw/zinc/69/05/02/518690502.db2.gz AIWJUKPLGMWNQS-UBQCRTFRSA-N 0 0 407.558 3.404 50 30 HGEARN C=CCN(C(=O)C1CCN(C(=O)c2ccncc2)CC1)c1nc2c(s1)CCCC2 ZINC000036391990 518730631 /nfs/dbraw/zinc/73/06/31/518730631.db2.gz XMDBDXPYFDAITG-UHFFFAOYSA-N 0 0 410.543 3.488 50 30 HGEARN C=CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1nc2c(s1)CCCC2 ZINC000036835240 518731968 /nfs/dbraw/zinc/73/19/68/518731968.db2.gz FHHUXGDUUVSMAG-LHSJRXKWSA-N 0 0 416.547 3.042 50 30 HGEARN C=CCN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000023055083 518757755 /nfs/dbraw/zinc/75/77/55/518757755.db2.gz OOMKLNHMQIIXDE-UHFFFAOYSA-N 0 0 412.870 3.303 50 30 HGEARN C=CCN(Cc1nnc(-c2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(OC)cc1 ZINC000022089285 518801249 /nfs/dbraw/zinc/80/12/49/518801249.db2.gz VSRHTHHHKQIXAK-UHFFFAOYSA-N 0 0 415.471 3.131 50 30 HGEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872126 518836876 /nfs/dbraw/zinc/83/68/76/518836876.db2.gz DAMITHBQNFDHEI-LJQANCHMSA-N 0 0 409.442 3.056 50 30 HGEARN C=CCOC(=O)c1sc(NC(=O)c2ccc(OCc3nonc3C)cc2)nc1C ZINC000027795335 518979716 /nfs/dbraw/zinc/97/97/16/518979716.db2.gz BKZASSMDAKPCJE-UHFFFAOYSA-N 0 0 414.443 3.317 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cccc(OC)c1OCCC ZINC000046017870 519079825 /nfs/dbraw/zinc/07/98/25/519079825.db2.gz XVTVLZWTGOAQMM-CQSZACIVSA-N 0 0 415.515 3.330 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2OC)n(-c2ccc(Cl)cc2)c1=O ZINC000037559175 519158264 /nfs/dbraw/zinc/15/82/64/519158264.db2.gz FFKSPIOAJYPSPW-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(CN(C(=O)C2CC2)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031169 519177944 /nfs/dbraw/zinc/17/79/44/519177944.db2.gz DZEPXBFSXKDUTO-UHFFFAOYSA-N 0 0 401.532 3.190 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3cc(=O)[nH]c4ccccc43)n2)n[nH]c1=S ZINC000030688703 519194246 /nfs/dbraw/zinc/19/42/46/519194246.db2.gz NXVWMAPEYQBGCU-UHFFFAOYSA-N 0 0 424.511 3.268 50 30 HGEARN C=CCn1c(N)nnc1SCc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000032780004 519195261 /nfs/dbraw/zinc/19/52/61/519195261.db2.gz GOFZVFYPXJKNKG-UHFFFAOYSA-N 0 0 400.529 3.480 50 30 HGEARN C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nnc1C1CC1 ZINC000022150183 519199135 /nfs/dbraw/zinc/19/91/35/519199135.db2.gz KBZKMDOFQWRCEK-UHFFFAOYSA-N 0 0 419.938 3.184 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCC3 ZINC000000628362 519212168 /nfs/dbraw/zinc/21/21/68/519212168.db2.gz YZWXNJAXZKTTHD-UHFFFAOYSA-N 0 0 402.501 3.160 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ncccc2c1=O ZINC000032885502 519213060 /nfs/dbraw/zinc/21/30/60/519213060.db2.gz OYOBNDCCUKXHJE-UHFFFAOYSA-N 0 0 416.890 3.370 50 30 HGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC3CCCCC3)cc2)c(=O)c1=O ZINC000033272764 519265985 /nfs/dbraw/zinc/26/59/85/519265985.db2.gz XZXDWDJNVBZHOH-UHFFFAOYSA-N 0 0 417.509 3.460 50 30 HGEARN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000024576336 519730168 /nfs/dbraw/zinc/73/01/68/519730168.db2.gz CJNGINLMODYGMT-STHOXOPSSA-N 0 0 412.515 3.221 50 30 HGEARN CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000009019807 520398489 /nfs/dbraw/zinc/39/84/89/520398489.db2.gz BPEIMULDZQFYJN-NKFKGCMQSA-N 0 0 424.413 3.002 50 30 HGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c1 ZINC000044040133 521799163 /nfs/dbraw/zinc/79/91/63/521799163.db2.gz HRRRKMKDRMCOMT-UHFFFAOYSA-N 0 0 403.438 3.105 50 30 HGEARN CNC(CCCCC(NC)=C1C(=O)CC(C)(C)CC1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100803324 521947528 /nfs/dbraw/zinc/94/75/28/521947528.db2.gz QNNGKRXZCWBSGT-UHFFFAOYSA-N 0 0 416.562 3.410 50 30 HGEARN COc1cc(/C=C2\C(C)=NN(CCC#N)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000033855117 521961705 /nfs/dbraw/zinc/96/17/05/521961705.db2.gz MMHSBCLSZHBMPB-CPNJWEJPSA-N 0 0 418.453 3.228 50 30 HGEARN COc1cc([C@@H](C#N)NC(=O)Cc2ccc(-n3cccc3)cc2)cc(OC)c1OC ZINC000058251366 522902597 /nfs/dbraw/zinc/90/25/97/522902597.db2.gz PTOCIALWYWBNJL-LJQANCHMSA-N 0 0 405.454 3.427 50 30 HGEARN COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)CN3CCOCC3)c3ccccc23)cc1 ZINC000033694178 523546843 /nfs/dbraw/zinc/54/68/43/523546843.db2.gz JMKCRYLIQIJGLY-OMCJBDSBSA-N 0 0 420.509 3.239 50 30 HGEARN COc1ccc(C(=O)N=C(Nc2cc(C)ccc2C)N2CCN(C=O)CC2)c(C)c1 ZINC000033251309 523546896 /nfs/dbraw/zinc/54/68/96/523546896.db2.gz ACICBPBFLSPAMK-UHFFFAOYSA-N 0 0 408.502 3.003 50 30 HGEARN COc1ccc(C(=O)N/C(=N/c2cc(C)ccc2C)N2CCN(CCC#N)CC2)cc1 ZINC000033251308 523617534 /nfs/dbraw/zinc/61/75/34/523617534.db2.gz QDUOLZSOBCSNMQ-UHFFFAOYSA-N 0 0 419.529 3.261 50 30 HGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1 ZINC000040134654 523786113 /nfs/dbraw/zinc/78/61/13/523786113.db2.gz MXFHCOKKCRKKKD-RELWKKBWSA-N 0 0 421.519 3.369 50 30 HGEARN COCCN1COc2c(C)c3c(cc2C1)C(=O)/C(=C/c1ccc(OC)c(OC)c1)O3 ZINC000032501356 523879193 /nfs/dbraw/zinc/87/91/93/523879193.db2.gz JGBAIEUYTQJHLX-JMIUGGIZSA-N 0 0 411.454 3.427 50 30 HGEARN CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000040139526 524074805 /nfs/dbraw/zinc/07/48/05/524074805.db2.gz VIKPBNROKWECSF-XVNBXDOJSA-N 0 0 404.806 3.278 50 30 HGEARN COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N(CCC#N)c1ccccc1 ZINC000013095715 524222561 /nfs/dbraw/zinc/22/25/61/524222561.db2.gz IPSVVQJAUYEFRK-UHFFFAOYSA-N 0 0 414.893 3.166 50 30 HGEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCn2c3ccccc3oc2=O)c1 ZINC000007621183 524406695 /nfs/dbraw/zinc/40/66/95/524406695.db2.gz GGUDUCRHAHAKBZ-UHFFFAOYSA-N 0 0 421.453 3.092 50 30 HGEARN COc1ccc(N2CCN(c3cc(C(=O)NCCC#N)c4ccccc4n3)CC2)cc1 ZINC000023327144 524434206 /nfs/dbraw/zinc/43/42/06/524434206.db2.gz RUZFKNOOJXHZEK-UHFFFAOYSA-N 0 0 415.497 3.213 50 30 HGEARN COc1ccc(Nc2oc(-c3cc(S(=O)(=O)N(C)C)c(C)o3)nc2C#N)cc1 ZINC000040285740 524721637 /nfs/dbraw/zinc/72/16/37/524721637.db2.gz HRKZHPUZZPFTSI-UHFFFAOYSA-N 0 0 402.432 3.117 50 30 HGEARN Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000013069029 524722223 /nfs/dbraw/zinc/72/22/23/524722223.db2.gz XPMKAUAKPSLBOI-UHFFFAOYSA-N 0 0 415.515 3.263 50 30 HGEARN Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)no1 ZINC000039995750 525209579 /nfs/dbraw/zinc/20/95/79/525209579.db2.gz LPTMHTVCGPPSLE-WSKFYRRCSA-N 0 0 411.336 3.224 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccnc3)C2)cc1OC ZINC000009016055 525233284 /nfs/dbraw/zinc/23/32/84/525233284.db2.gz UWJKVRCAZMIDFY-YCRPNKLZSA-N 0 0 403.442 3.106 50 30 HGEARN COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000001429569 525234864 /nfs/dbraw/zinc/23/48/64/525234864.db2.gz RJYXXLQPOJNNGH-AWEZNQCLSA-N 0 0 402.491 3.148 50 30 HGEARN C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21OCO[C@@]12COCO2 ZINC000253502272 525909196 /nfs/dbraw/zinc/90/91/96/525909196.db2.gz XFMPZUDTDPMMJQ-GGUOBQEASA-N 0 0 402.487 3.141 50 30 HGEARN Cc1c2c(cc3c1OCN(CCN1CCOCC1)C3)C(=O)/C(=C\c1cccc(F)c1)O2 ZINC000020713801 525932872 /nfs/dbraw/zinc/93/28/72/525932872.db2.gz YJYKEXDNWDGCAW-CIAFOILYSA-N 0 0 424.472 3.234 50 30 HGEARN Cc1c2c(cc3c1OCN([C@@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1cccs1)O2 ZINC000054333107 525933069 /nfs/dbraw/zinc/93/30/69/525933069.db2.gz MLTIPHXHMBTTKL-XPGOGFAUSA-N 0 0 417.508 3.012 50 30 HGEARN COc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000017967727 526137626 /nfs/dbraw/zinc/13/76/26/526137626.db2.gz NKXPPEADFFCRSU-HTSCIXTASA-N 0 0 422.572 3.267 50 30 HGEARN Cc1nnc(C)n1/N=C/c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000055190549 526325976 /nfs/dbraw/zinc/32/59/76/526325976.db2.gz TVEFDZMNGQMNHZ-HZHRSRAPSA-N 0 0 419.489 3.008 50 30 HGEARN N#CC1(NC(=O)CN2CCC[C@@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)CCCC1 ZINC000032825488 526433809 /nfs/dbraw/zinc/43/38/09/526433809.db2.gz ITTXEKFXVBWSDC-MRXNPFEDSA-N 0 0 409.317 3.349 50 30 HGEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4ccccc4)CC3)c2c1 ZINC000040284522 526474262 /nfs/dbraw/zinc/47/42/62/526474262.db2.gz MZMNUVWSJMAHQO-JOCHJYFZSA-N 0 0 404.470 3.014 50 30 HGEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1ccc(C(F)(F)F)nc1 ZINC000032827962 526526695 /nfs/dbraw/zinc/52/66/95/526526695.db2.gz FTKQGKNCUSTXCV-UHFFFAOYSA-N 0 0 414.391 3.103 50 30 HGEARN Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040267985 526752728 /nfs/dbraw/zinc/75/27/28/526752728.db2.gz ZLOQOKOCWFXXOY-UHFFFAOYSA-N 0 0 402.432 3.104 50 30 HGEARN O=C(CCN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1ccccc1F ZINC000020767180 526770885 /nfs/dbraw/zinc/77/08/85/526770885.db2.gz IBWRQGYAOFTUDU-UHFFFAOYSA-N 0 0 402.445 3.199 50 30 HGEARN Cc1nc(C2CC2)nc(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c1C#N ZINC000032770788 526770952 /nfs/dbraw/zinc/77/09/52/526770952.db2.gz AEPUHCHEBIYMSW-LBPRGKRZSA-N 0 0 410.499 3.275 50 30 HGEARN O=C(N=C1SC2=C(CCCC2)C1C(=O)N[C@H]1CCS(=O)(=O)C1)c1cccs1 ZINC000334158645 527448982 /nfs/dbraw/zinc/44/89/82/527448982.db2.gz YWFJBCCNEDHOPV-RFLVMXMJSA-N 0 0 424.569 3.408 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000000633976 557028499 /nfs/dbraw/zinc/02/84/99/557028499.db2.gz KIJRKHRXDVCKIG-IBGZPJMESA-N 0 0 406.394 3.167 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000000634135 557028891 /nfs/dbraw/zinc/02/88/91/557028891.db2.gz UINNXWIGFDRZCF-HXUWFJFHSA-N 0 0 420.421 3.470 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000000826256 557094199 /nfs/dbraw/zinc/09/41/99/557094199.db2.gz TZGLDJQIROTKCV-SFHVURJKSA-N 0 0 415.486 3.489 50 30 HGEARN COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000000852729 557101582 /nfs/dbraw/zinc/10/15/82/557101582.db2.gz PENPNERYCSETMP-VUUXHMSQSA-N 0 0 409.441 3.445 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccc1C(F)(F)F ZINC000000921414 557119296 /nfs/dbraw/zinc/11/92/96/557119296.db2.gz KIHQXIWCEZYPLC-ZDUSSCGKSA-N 0 0 405.376 3.283 50 30 HGEARN O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000001034204 557149344 /nfs/dbraw/zinc/14/93/44/557149344.db2.gz USMSUKLURIYTJV-CVKSISIWSA-N 0 0 422.448 3.438 50 30 HGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001066157 557166580 /nfs/dbraw/zinc/16/65/80/557166580.db2.gz AKPCABDSQNZFRP-OAHLLOKOSA-N 0 0 418.203 3.241 50 30 HGEARN COc1cc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cn2)ccc1O ZINC000001413155 557259606 /nfs/dbraw/zinc/25/96/06/557259606.db2.gz VGCYNDYUDJFFDK-INIZCTEOSA-N 0 0 419.231 3.047 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002776161 557385449 /nfs/dbraw/zinc/38/54/49/557385449.db2.gz PSZXBEVNAPBGTR-GOSISDBHSA-N 0 0 420.849 3.406 50 30 HGEARN CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F ZINC000002871595 557415169 /nfs/dbraw/zinc/41/51/69/557415169.db2.gz SXRQZFLYANIFBP-IBGZPJMESA-N 0 0 412.408 3.482 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000004019557 557505669 /nfs/dbraw/zinc/50/56/69/557505669.db2.gz SPAZVEMDVPHEKY-QKKBWIMNSA-N 0 0 423.465 3.243 50 30 HGEARN NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1 ZINC000004282953 557535962 /nfs/dbraw/zinc/53/59/62/557535962.db2.gz AGPJGNXSFVHEMG-ZTXDFWGGSA-N 0 0 404.289 3.235 50 30 HGEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=S)cc2OC)cc1 ZINC000004282113 557535972 /nfs/dbraw/zinc/53/59/72/557535972.db2.gz VGAFABOUHKIITQ-LPYMAVHISA-N 0 0 401.488 3.260 50 30 HGEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccco2)cc1 ZINC000004699803 557583167 /nfs/dbraw/zinc/58/31/67/557583167.db2.gz NFWLFNFKAFQPJE-JVTDZOJGSA-N 0 0 414.439 3.276 50 30 HGEARN CCOc1ccccc1C(=O)ONC(=N)c1ccc(I)cc1 ZINC000004867313 557608258 /nfs/dbraw/zinc/60/82/58/557608258.db2.gz XUIXIJSUFABACY-UHFFFAOYSA-N 0 0 410.211 3.167 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000005408524 557651645 /nfs/dbraw/zinc/65/16/45/557651645.db2.gz BFHMAPBOAGGVDZ-VLIAUNLRSA-N 0 0 411.454 3.058 50 30 HGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006001593 557683890 /nfs/dbraw/zinc/68/38/90/557683890.db2.gz DRCNIRNCXABRHY-MRXNPFEDSA-N 0 0 413.499 3.464 50 30 HGEARN N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000008696098 557800412 /nfs/dbraw/zinc/80/04/12/557800412.db2.gz PHTRQMFWMDKGOF-UHFFFAOYSA-N 0 0 419.397 3.395 50 30 HGEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(F)cc1 ZINC000008968640 557816774 /nfs/dbraw/zinc/81/67/74/557816774.db2.gz XKJDMNFZVFASSM-INIZCTEOSA-N 0 0 420.234 3.159 50 30 HGEARN COc1ccc(/C=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S2)cc1 ZINC000009087238 557822041 /nfs/dbraw/zinc/82/20/41/557822041.db2.gz MAHOTZAPLQUHTK-XYHOIZSOSA-N 0 0 416.890 3.299 50 30 HGEARN Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)n1 ZINC000022800030 557825254 /nfs/dbraw/zinc/82/52/54/557825254.db2.gz HRDFBYCKFDLYDW-UHFFFAOYSA-N 0 0 424.448 3.100 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1F ZINC000020029101 558323411 /nfs/dbraw/zinc/32/34/11/558323411.db2.gz NJFQXSBWEXDVBI-LWLIDHTLSA-N 0 0 415.461 3.390 50 30 HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020309193 558354680 /nfs/dbraw/zinc/35/46/80/558354680.db2.gz WWSHAYZVGFXWCD-SFHVURJKSA-N 0 0 418.852 3.325 50 30 HGEARN CSc1nc(C2CC2)cc(C(=O)OCC(=O)Nc2cc(C(C)C)no2)c1C#N ZINC000010711814 558425635 /nfs/dbraw/zinc/42/56/35/558425635.db2.gz CGCYSFMERUDVMR-UHFFFAOYSA-N 0 0 400.460 3.459 50 30 HGEARN C=CCN1C2=C(C(=O)N(C3CCCCC3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345025 558427107 /nfs/dbraw/zinc/42/71/07/558427107.db2.gz OGNGNVSEQWDOOC-OAQYLSRUSA-N 0 0 411.502 3.385 50 30 HGEARN Cc1ccccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1 ZINC000012635769 558442758 /nfs/dbraw/zinc/44/27/58/558442758.db2.gz YYXCWQGZIKZJQE-AWEZNQCLSA-N 0 0 414.556 3.434 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000013042839 558508116 /nfs/dbraw/zinc/50/81/16/558508116.db2.gz HKYFOPXKTRLTLF-FQEVSTJZSA-N 0 0 411.454 3.324 50 30 biogenic HGEARN O=[N+]([O-])c1ccc(N=NCc2ccccc2F)c(S(=O)(=O)N2CCCCC2)c1 ZINC000004414443 558524546 /nfs/dbraw/zinc/52/45/46/558524546.db2.gz WPROQWGHMLSDON-DEDYPNTBSA-N 0 0 406.439 3.355 50 30 HGEARN C=CCN(CC=C)C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000004435379 558558341 /nfs/dbraw/zinc/55/83/41/558558341.db2.gz HYJMDWDPLLOXCV-SFHVURJKSA-N 0 0 415.833 3.035 50 30 HGEARN Oc1ccc2ccccc2c1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004477998 558598603 /nfs/dbraw/zinc/59/86/03/558598603.db2.gz AVSIZFHLTGJXAA-HZHRSRAPSA-N 0 0 403.490 3.377 50 30 HGEARN Cc1cc2c(c(Br)c1)NC(=O)C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000015018386 558702932 /nfs/dbraw/zinc/70/29/32/558702932.db2.gz HAEUQMXRLSUORM-UHFFFAOYSA-N 0 0 420.179 3.342 50 30 HGEARN O=C(CN1C(=O)C(=NNc2ccccc2[N+](=O)[O-])c2ccccc21)Nc1ccccc1 ZINC000015774661 558752261 /nfs/dbraw/zinc/75/22/61/558752261.db2.gz JUAITDKZADISMS-DAFNUICNSA-N 0 0 415.409 3.396 50 30 HGEARN N#C[C@H](c1ccccc1)N1CCN(CC(=O)NCCCSc2ccccc2)CC1 ZINC000072308153 558768771 /nfs/dbraw/zinc/76/87/71/558768771.db2.gz PGWXRMONMJDTAE-JOCHJYFZSA-N 0 0 408.571 3.167 50 30 HGEARN Cc1cc(OCC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc(C)c1Br ZINC000016193342 558777370 /nfs/dbraw/zinc/77/73/70/558777370.db2.gz SPCGGGQAADSJSY-UHFFFAOYSA-N 0 0 422.235 3.217 50 30 HGEARN CN(CC(=O)Nc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)nnn2C1CCCC1 ZINC000032983430 558804516 /nfs/dbraw/zinc/80/45/16/558804516.db2.gz MKGJPQBSGKVDPX-UHFFFAOYSA-N 0 0 402.458 3.129 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1 ZINC000017090272 558819012 /nfs/dbraw/zinc/81/90/12/558819012.db2.gz RVGWJOXGNATDKJ-LWLIDHTLSA-N 0 0 415.461 3.390 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000018101047 558831069 /nfs/dbraw/zinc/83/10/69/558831069.db2.gz BUNFAOMYMMJAPL-FQEVSTJZSA-N 0 0 412.461 3.364 50 30 HGEARN N#Cc1c2c(c(N3CCOCC3)nc1N1CCCCC1)CN(Cc1ccccc1)CC2 ZINC000013510635 558835225 /nfs/dbraw/zinc/83/52/25/558835225.db2.gz XPNWWFKIDRFVAJ-UHFFFAOYSA-N 0 0 417.557 3.338 50 30 HGEARN N#Cc1c(SCC(=O)Nc2ccc(F)c(Cl)c2)sc2c1[nH]c(=O)[nH]c2=O ZINC000013568750 558843939 /nfs/dbraw/zinc/84/39/39/558843939.db2.gz ZUKSTYHYCIZSJL-UHFFFAOYSA-N 0 0 410.839 3.085 50 30 HGEARN CCN(CC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000013687137 558854534 /nfs/dbraw/zinc/85/45/34/558854534.db2.gz HTMRPMRSKROBAD-UHFFFAOYSA-N 0 0 421.526 3.196 50 30 HGEARN COC(=O)c1ccc(N2CSc3nc(-c4ccccc4)c(C#N)c(=O)n3C2)cc1 ZINC000013733126 558860843 /nfs/dbraw/zinc/86/08/43/558860843.db2.gz QYPKWNSAQPSFNO-UHFFFAOYSA-N 0 0 404.451 3.096 50 30 HGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccccc2F)n(C)c1=O ZINC000005251832 558877370 /nfs/dbraw/zinc/87/73/70/558877370.db2.gz XGOJWLPLKMWXOD-UHFFFAOYSA-N 0 0 415.428 3.131 50 30 HGEARN CC[C@H]1CCCCN1C(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000033048811 558886071 /nfs/dbraw/zinc/88/60/71/558886071.db2.gz OCEYEQSOMXRNAN-FQEVSTJZSA-N 0 0 420.513 3.380 50 30 HGEARN Cc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C#N)cc4)c3=O)n2)cc1 ZINC000023125861 559013921 /nfs/dbraw/zinc/01/39/21/559013921.db2.gz JWKFMWWLGUWLQE-UHFFFAOYSA-N 0 0 411.421 3.384 50 30 HGEARN CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2s1 ZINC000033299015 559048312 /nfs/dbraw/zinc/04/83/12/559048312.db2.gz SYDPHYKUZUAJJD-UHFFFAOYSA-N 0 0 421.525 3.152 50 30 HGEARN CCOCCOC(=NC(=O)c1ccccc1F)NCCc1ccc(OC)c(OC)c1 ZINC000004751567 559048920 /nfs/dbraw/zinc/04/89/20/559048920.db2.gz GQECSGAPELDDFS-UHFFFAOYSA-N 0 0 418.465 3.225 50 30 HGEARN CN1C(=O)C(=C(NCCc2c[nH]c3ccc(F)cc23)c2ccccc2)C(=O)N(C)C1=O ZINC000016957091 559087410 /nfs/dbraw/zinc/08/74/10/559087410.db2.gz MZNVEJHJAKSSKK-QQTULTPQSA-N 0 0 420.444 3.005 50 30 HGEARN COc1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl ZINC000100257120 559133390 /nfs/dbraw/zinc/13/33/90/559133390.db2.gz IPAHKONPBMELQU-SNVBAGLBSA-N 0 0 406.866 3.075 50 30 HGEARN C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccccc1C#N ZINC000014157206 559154212 /nfs/dbraw/zinc/15/42/12/559154212.db2.gz NZDMYGPAGSKPRU-INIZCTEOSA-N 0 0 420.469 3.373 50 30 HGEARN COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3C(C(C)=O)C(C)=O)cc1 ZINC000103609513 559156539 /nfs/dbraw/zinc/15/65/39/559156539.db2.gz LFCYEPMRJGDGRK-UHFFFAOYSA-N 0 0 414.797 3.029 50 30 HGEARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2c[nH]c3ccc(C#N)cc32)CC1 ZINC000023335128 559172938 /nfs/dbraw/zinc/17/29/38/559172938.db2.gz JUNJTZYVRQJYNS-UHFFFAOYSA-N 0 0 423.494 3.394 50 30 HGEARN COC(=O)c1nn(-c2ccccc2)c(Sc2ccccc2C(=O)OC)c1/C=N/O ZINC000100281765 559192447 /nfs/dbraw/zinc/19/24/47/559192447.db2.gz DZTAGSVBISNKPV-CIAFOILYSA-N 0 0 411.439 3.405 50 30 HGEARN Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N ZINC000005137181 559250105 /nfs/dbraw/zinc/25/01/05/559250105.db2.gz CBJKCDRDSFCXLB-UHFFFAOYSA-N 0 0 408.458 3.427 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CSc1nc3c(c(=O)[nH]1)CCCC3)CCCC2 ZINC000011905518 559266406 /nfs/dbraw/zinc/26/64/06/559266406.db2.gz SWJWTFDQUMMERC-UHFFFAOYSA-N 0 0 400.529 3.191 50 30 HGEARN COc1cc(C2=NO[C@]3(CC(=O)N(c4c(C)cccc4C)C3=O)C2)ccc1OCC#N ZINC000005205108 560539167 /nfs/dbraw/zinc/53/91/67/560539167.db2.gz VXNFIJZPCZNECT-QHCPKHFHSA-N 0 0 419.437 3.041 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000005266501 560553152 /nfs/dbraw/zinc/55/31/52/560553152.db2.gz NGBAGDFDUXOZTD-DBWZVEGISA-N 0 0 420.600 3.297 50 30 HGEARN CCCOc1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000005343751 560566712 /nfs/dbraw/zinc/56/67/12/560566712.db2.gz MOOMDGWLZCBIKE-MRXNPFEDSA-N 0 0 400.438 3.306 50 30 HGEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1 ZINC000005370152 560572902 /nfs/dbraw/zinc/57/29/02/560572902.db2.gz GYIDEMIYLSMCMO-JAIQZWGSSA-N 0 0 409.419 3.474 50 30 HGEARN C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nc2ccc(Cl)cc2c1=O ZINC000005506133 560598924 /nfs/dbraw/zinc/59/89/24/560598924.db2.gz JCXNXPKJSSBLHH-UHFFFAOYSA-N 0 0 417.922 3.317 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)cc2C1=O ZINC000005569858 560617290 /nfs/dbraw/zinc/61/72/90/560617290.db2.gz MDOHJSFKUWAHMB-UHFFFAOYSA-N 0 0 406.438 3.262 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1 ZINC000017249322 560704917 /nfs/dbraw/zinc/70/49/17/560704917.db2.gz XCBBYZAQGMIJOD-FQEVSTJZSA-N 0 0 410.470 3.485 50 30 HGEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000100893762 560762117 /nfs/dbraw/zinc/76/21/17/560762117.db2.gz CWBDQTAHZAARNB-VHXPQNKSSA-N 0 0 417.490 3.347 50 30 HGEARN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101667101 560798227 /nfs/dbraw/zinc/79/82/27/560798227.db2.gz DBVSVBPKBQHAMV-QTTXMIHLSA-N 0 0 400.953 3.296 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102673365 560819565 /nfs/dbraw/zinc/81/95/65/560819565.db2.gz LWQMERIBLJRVOF-JDGZLABWSA-N 0 0 420.556 3.071 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000102801774 560828742 /nfs/dbraw/zinc/82/87/42/560828742.db2.gz WEJWFJQTKOCPNX-GROYHEBESA-N 0 0 416.271 3.253 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102895503 560833232 /nfs/dbraw/zinc/83/32/32/560833232.db2.gz NPWSXEHNMRQWQQ-NHFXJNLRSA-N 0 0 409.438 3.025 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102928665 560834552 /nfs/dbraw/zinc/83/45/52/560834552.db2.gz WVLDHOYUEWZWPQ-HVESIFNPSA-N 0 0 416.817 3.316 50 30 HGEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccccn2)CC1 ZINC000024573653 560851352 /nfs/dbraw/zinc/85/13/52/560851352.db2.gz WIXHISICSWPFIY-INIZCTEOSA-N 0 0 409.559 3.433 50 30 HGEARN CCN(CCNS(C)(=O)=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000003028070 560886301 /nfs/dbraw/zinc/88/63/01/560886301.db2.gz WEXSBRUFIZNLJA-XSFVSMFZSA-N 0 0 404.492 3.029 50 30 HGEARN COc1cc(OC)cc(C(=O)N/C(=N/c2ccc(F)cc2)NCc2ccncc2)c1 ZINC000045940707 568421982 /nfs/dbraw/zinc/42/19/82/568421982.db2.gz CVFWEQAOMPOMTK-UHFFFAOYSA-N 0 0 408.433 3.445 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2 ZINC000046074481 568426792 /nfs/dbraw/zinc/42/67/92/568426792.db2.gz LTTMNODSYQWGCM-LLVKDONJSA-N 0 0 404.879 3.074 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 ZINC000046074451 568426825 /nfs/dbraw/zinc/42/68/25/568426825.db2.gz WDZUVVYGSXZCGY-LLVKDONJSA-N 0 0 424.404 3.131 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@@H]1CCCO1 ZINC000046130976 568429334 /nfs/dbraw/zinc/42/93/34/568429334.db2.gz FQWGWRVTETZEEY-INIZCTEOSA-N 0 0 413.474 3.089 50 30 HGEARN Cc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)cc1C ZINC000046133793 568429785 /nfs/dbraw/zinc/42/97/85/568429785.db2.gz FSMNCAMOYLJWBN-UHFFFAOYSA-N 0 0 408.546 3.450 50 30 HGEARN COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)o2)cc1 ZINC000007061463 568470757 /nfs/dbraw/zinc/47/07/57/568470757.db2.gz HPVNJHBIDZSSKD-UHFFFAOYSA-N 0 0 405.439 3.271 50 30 HGEARN C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)cc1)S(C)(=O)=O ZINC000002877155 568510052 /nfs/dbraw/zinc/51/00/52/568510052.db2.gz SSGNHQWXJTUVOK-UHFFFAOYSA-N 0 0 422.890 3.331 50 30 HGEARN COc1c2c(cc3c1[C@H](C#CCNc1cc([N+](=O)[O-])ccc1C)N(C)CC3)OCO2 ZINC000020113339 568589203 /nfs/dbraw/zinc/58/92/03/568589203.db2.gz AMKUVCVCDVYVOC-SFHVURJKSA-N 0 0 409.442 3.285 50 30 biogenic HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020310634 568598553 /nfs/dbraw/zinc/59/85/53/568598553.db2.gz AQDNWIMOUAAQFE-GOSISDBHSA-N 0 0 400.862 3.186 50 30 HGEARN N#C[C@H]1COCCN1S(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095452347 568615169 /nfs/dbraw/zinc/61/51/69/568615169.db2.gz LLZFXBCXHOWNJO-INIZCTEOSA-N 0 0 407.289 3.029 50 30 HGEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc2C#N)CCCC3)cc1 ZINC000095462353 568621281 /nfs/dbraw/zinc/62/12/81/568621281.db2.gz IQOQIVMWZYMYFJ-UHFFFAOYSA-N 0 0 412.515 3.115 50 30 HGEARN N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1 ZINC000020533826 568625849 /nfs/dbraw/zinc/62/58/49/568625849.db2.gz LVBWKIDABWWOTC-UHFFFAOYSA-N 0 0 414.465 3.138 50 30 HGEARN COc1ccc([C@@H]2[C@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1OC ZINC000095475357 568629703 /nfs/dbraw/zinc/62/97/03/568629703.db2.gz ZYCXYVKTOFMMFW-QZTJIDSGSA-N 0 0 407.430 3.021 50 30 HGEARN COc1ccc(CCNc2c(C#N)c3c(c4nncn42)CN(C(C)C)CC3)cc1OC ZINC000020713907 568640331 /nfs/dbraw/zinc/64/03/31/568640331.db2.gz OQIYGQPBPJKHNN-UHFFFAOYSA-N 0 0 420.517 3.039 50 30 HGEARN COc1ccc([C@H](C#N)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1 ZINC000095943736 568662942 /nfs/dbraw/zinc/66/29/42/568662942.db2.gz SFZUZGDTOGZXJH-SFHVURJKSA-N 0 0 423.897 3.059 50 30 HGEARN C=CCN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1 ZINC000000854205 568712579 /nfs/dbraw/zinc/71/25/79/568712579.db2.gz WBPIOKVFHNRHTB-UHFFFAOYSA-N 0 0 412.309 3.246 50 30 HGEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)c1 ZINC000012418464 568719030 /nfs/dbraw/zinc/71/90/30/568719030.db2.gz YAEPXTGXKABNSR-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN O=C1c2cccc3cccc(c32)C(=O)N1OS(=O)(=O)c1cccc2cccnc21 ZINC000002841563 568726659 /nfs/dbraw/zinc/72/66/59/568726659.db2.gz GILIFFJMQPCNGW-UHFFFAOYSA-N 0 0 404.403 3.305 50 30 HGEARN CC(C)CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccccc2)c1=O ZINC000034694356 568734689 /nfs/dbraw/zinc/73/46/89/568734689.db2.gz BZTRECFEIFHHFJ-UHFFFAOYSA-N 0 0 413.481 3.315 50 30 HGEARN CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2cccc3ccccc32)c1=O ZINC000034694539 568735093 /nfs/dbraw/zinc/73/50/93/568735093.db2.gz UYFJOTCYVJQADJ-UHFFFAOYSA-N 0 0 421.460 3.442 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)sc2C1 ZINC000021735067 568752135 /nfs/dbraw/zinc/75/21/35/568752135.db2.gz HQAQSYPEHDZEIF-CYBMUJFWSA-N 0 0 421.526 3.052 50 30 HGEARN Cc1ccc(S(=O)(=O)NN=C2CSc3sc(=O)sc3SC2)cc1 ZINC000096592623 568763363 /nfs/dbraw/zinc/76/33/63/568763363.db2.gz OZPAITZXGPWYNP-UHFFFAOYSA-N 0 0 404.585 3.011 50 30 HGEARN C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002487005 568775323 /nfs/dbraw/zinc/77/53/23/568775323.db2.gz GZBGQJKVSXWYIW-LJQANCHMSA-N 0 0 416.499 3.091 50 30 HGEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002495311 568776449 /nfs/dbraw/zinc/77/64/49/568776449.db2.gz SKJCXCBJZYCVDD-BEFAXECRSA-N 0 0 420.421 3.453 50 30 HGEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1 ZINC000002503055 568777291 /nfs/dbraw/zinc/77/72/91/568777291.db2.gz SOLPQYAZGLLEQL-LJQANCHMSA-N 0 0 403.442 3.466 50 30 HGEARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O ZINC000002653637 568797163 /nfs/dbraw/zinc/79/71/63/568797163.db2.gz OGDKCVKLHUQOOR-YUNKPMOVSA-N 0 0 402.882 3.287 50 30 HGEARN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O ZINC000002653639 568797225 /nfs/dbraw/zinc/79/72/25/568797225.db2.gz OGDKCVKLHUQOOR-FKIZINRSSA-N 0 0 402.882 3.287 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1C1CCCCC1 ZINC000002661924 568799403 /nfs/dbraw/zinc/79/94/03/568799403.db2.gz NPVZRHQTMGJMAX-UHFFFAOYSA-N 0 0 412.519 3.412 50 30 HGEARN CCOc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1 ZINC000002733241 568805113 /nfs/dbraw/zinc/80/51/13/568805113.db2.gz REMTXVODHYAEOB-VXLYETTFSA-N 0 0 415.479 3.339 50 30 HGEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]21C ZINC000257359129 568818236 /nfs/dbraw/zinc/81/82/36/568818236.db2.gz YOLRNVJDBSRWRR-ZBWDLRKKSA-N 0 0 418.505 3.496 50 30 HGEARN CC(C)n1nccc1N(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1 ZINC000029466647 568825719 /nfs/dbraw/zinc/82/57/19/568825719.db2.gz MLERSEWVPXQUMV-UHFFFAOYSA-N 0 0 423.498 3.170 50 30 HGEARN CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)CC)cc2c1O ZINC000003045479 568848851 /nfs/dbraw/zinc/84/88/51/568848851.db2.gz LBDDGWIGTNESOR-UHFFFAOYSA-N 0 0 421.563 3.259 50 30 HGEARN CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1nc(C)c(C)c(C)c1C#N ZINC000012554783 568855061 /nfs/dbraw/zinc/85/50/61/568855061.db2.gz PPAMJMOKUWIXGH-UHFFFAOYSA-N 0 0 421.526 3.256 50 30 HGEARN N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1 ZINC000012560734 568858180 /nfs/dbraw/zinc/85/81/80/568858180.db2.gz UQTNUXFZWMWVRM-UHFFFAOYSA-N 0 0 421.434 3.340 50 30 HGEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1ccccc1Cl)C2=O ZINC000004045305 568880194 /nfs/dbraw/zinc/88/01/94/568880194.db2.gz ORROHYQPZAPXGH-XUHCNCODSA-N 0 0 406.873 3.298 50 30 biogenic HGEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1occc1C ZINC000003348420 568884941 /nfs/dbraw/zinc/88/49/41/568884941.db2.gz RLUADMJQIKNJET-UHFFFAOYSA-N 0 0 409.471 3.110 50 30 HGEARN C=CCN(CC(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000003358975 568887396 /nfs/dbraw/zinc/88/73/96/568887396.db2.gz SSRAELXRCQXFQT-UHFFFAOYSA-N 0 0 424.881 3.497 50 30 HGEARN C=CCNc1nnc(S[C@@H]2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1 ZINC000003426649 568900522 /nfs/dbraw/zinc/90/05/22/568900522.db2.gz GBNYOTNRIXRCQA-CQSZACIVSA-N 0 0 404.517 3.349 50 30 HGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)C1(c2ccc(F)cc2)CC1 ZINC000031118343 568914294 /nfs/dbraw/zinc/91/42/94/568914294.db2.gz LIGOLAJSIPVCKR-UHFFFAOYSA-N 0 0 421.451 3.385 50 30 HGEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1ccccc1N(C)C2=O ZINC000004166199 568919110 /nfs/dbraw/zinc/91/91/10/568919110.db2.gz OGCRDKWOKYUQCM-DEOSSOPVSA-N 0 0 424.497 3.088 50 30 HGEARN C[C@@H]1CCCN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C1 ZINC000001390299 568924360 /nfs/dbraw/zinc/92/43/60/568924360.db2.gz FBVSLHAYRATGBC-CQSZACIVSA-N 0 0 400.906 3.487 50 30 HGEARN COc1cc2c(cc1OC)[C@H]1Cc3c(cnn3-c3ccc(C#N)cc3)C(=O)N1CC2 ZINC000001393626 568925061 /nfs/dbraw/zinc/92/50/61/568925061.db2.gz DCPNDCWNOOXJJE-LJQANCHMSA-N 0 0 400.438 3.057 50 30 HGEARN COc1ccc(Nc2nc(N=NCc3ccccc3C)nc(N3CCOCC3)n2)cc1 ZINC000004180136 568949140 /nfs/dbraw/zinc/94/91/40/568949140.db2.gz PNONXIWOAXIFMH-HZHRSRAPSA-N 0 0 419.489 3.215 50 30 HGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004182960 568949549 /nfs/dbraw/zinc/94/95/49/568949549.db2.gz USZBQUILTAQKEY-LJQANCHMSA-N 0 0 415.511 3.090 50 30 HGEARN COc1cc(C#N)ccc1OCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000012773236 568952779 /nfs/dbraw/zinc/95/27/79/568952779.db2.gz WAVKIFHLLNFEJJ-UHFFFAOYSA-N 0 0 422.481 3.345 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1 ZINC000012786985 568960400 /nfs/dbraw/zinc/96/04/00/568960400.db2.gz NPELUTYHFJMHII-CYBMUJFWSA-N 0 0 413.547 3.123 50 30 HGEARN Cc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc2)n1 ZINC000007982412 568963753 /nfs/dbraw/zinc/96/37/53/568963753.db2.gz TXKSWYNXGPGOQX-UHFFFAOYSA-N 0 0 413.437 3.080 50 30 HGEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000004704154 568963910 /nfs/dbraw/zinc/96/39/10/568963910.db2.gz QDZHXXXOVGTJGX-IBGZPJMESA-N 0 0 421.453 3.134 50 30 HGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCc3cccs3)c2C)c1 ZINC000025964557 568967596 /nfs/dbraw/zinc/96/75/96/568967596.db2.gz WZZXPNLONQLFCU-UHFFFAOYSA-N 0 0 423.494 3.112 50 30 HGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccccc2C)n(C)c1=O ZINC000004304040 568977357 /nfs/dbraw/zinc/97/73/57/568977357.db2.gz LWTJGPXXMBZZPK-UHFFFAOYSA-N 0 0 411.465 3.300 50 30 HGEARN CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 ZINC000085430842 568989535 /nfs/dbraw/zinc/98/95/35/568989535.db2.gz SQCMHEVATSNVDI-HXUWFJFHSA-N 0 0 419.481 3.435 50 30 HGEARN C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3cc(OC)ccc3OC)n2)c1C ZINC000012279544 568994367 /nfs/dbraw/zinc/99/43/67/568994367.db2.gz BEGSRVLPRCWZDM-UHFFFAOYSA-N 0 0 419.485 3.469 50 30 HGEARN C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)c(OCC)c2[N+](=O)[O-])SC1=S ZINC000012731525 568996487 /nfs/dbraw/zinc/99/64/87/568996487.db2.gz NZIHRACITJCKQT-LCYFTJDESA-N 0 0 408.457 3.306 50 30 HGEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@@H](C)c1ccccc1OC ZINC000012793894 568996511 /nfs/dbraw/zinc/99/65/11/568996511.db2.gz ACQRRZOOBGOQHW-FYSMJZIKSA-N 0 0 419.481 3.038 50 30 HGEARN COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)c1 ZINC000014964339 569004113 /nfs/dbraw/zinc/00/41/13/569004113.db2.gz LECNNSRQXIMEKR-OAQYLSRUSA-N 0 0 404.510 3.382 50 30 HGEARN C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC ZINC000002099417 569006899 /nfs/dbraw/zinc/00/68/99/569006899.db2.gz KXKAWRSHLWPHDX-VLURKWGBSA-N 0 0 403.456 3.085 50 30 HGEARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C#N)cc3)CC2)cc1C ZINC000012884699 569019422 /nfs/dbraw/zinc/01/94/22/569019422.db2.gz UYCAUMVMHDOKOS-UHFFFAOYSA-N 0 0 412.511 3.319 50 30 HGEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1S[C@@H](C)C(=O)NC(N)=O ZINC000012909989 569021449 /nfs/dbraw/zinc/02/14/49/569021449.db2.gz RYPLPBHAWRVIEU-ZDUSSCGKSA-N 0 0 417.535 3.016 50 30 HGEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)COc3cccc(C(F)(F)F)c3)C2)c1 ZINC000575613457 569032663 /nfs/dbraw/zinc/03/26/63/569032663.db2.gz QUMOWMDVFSIHNR-KRWDZBQOSA-N 0 0 405.376 3.421 50 30 HGEARN Cc1cccn2c(=O)c(/C=N/CCO)c(Nc3ccc(SC(F)F)cc3)nc12 ZINC000001738684 569041766 /nfs/dbraw/zinc/04/17/66/569041766.db2.gz QRJNRVUKBDKSTK-SSDVNMTOSA-N 0 0 404.442 3.472 50 30 HGEARN CN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000016555769 569058691 /nfs/dbraw/zinc/05/86/91/569058691.db2.gz KFMHHFBKGDFHKU-UHFFFAOYSA-N 0 0 421.526 3.196 50 30 HGEARN CS(=O)(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2CCC#N)cc1 ZINC000006610507 569074202 /nfs/dbraw/zinc/07/42/02/569074202.db2.gz KYNVSWOWWLHEKA-UHFFFAOYSA-N 0 0 414.512 3.296 50 30 HGEARN C=CCNC(=O)C1CCN(c2nc(=O)c3scc(-c4cccc(C)c4)c3[nH]2)CC1 ZINC000064611785 569074489 /nfs/dbraw/zinc/07/44/89/569074489.db2.gz BDVRVHKGPSAMTK-UHFFFAOYSA-N 0 0 408.527 3.479 50 30 HGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(OC)c4)CC3)o2)cc1 ZINC000006661849 569085435 /nfs/dbraw/zinc/08/54/35/569085435.db2.gz GPSRCJDFXHXETP-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3OC)nc2C#N)CC1 ZINC000006662366 569085456 /nfs/dbraw/zinc/08/54/56/569085456.db2.gz VTELRFLDKVGYGO-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN C=CCNC(=O)CN1c2nnnn2[C@@H](c2ccc(C)cc2)C=C1c1ccc(C)cc1 ZINC000064793402 569096037 /nfs/dbraw/zinc/09/60/37/569096037.db2.gz QEJTUWYWVVZWTI-OAQYLSRUSA-N 0 0 400.486 3.043 50 30 HGEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NC2CCCCC2)c1C ZINC000064813821 569100437 /nfs/dbraw/zinc/10/04/37/569100437.db2.gz HXXBCAHDCIWWEM-UHFFFAOYSA-N 0 0 419.529 3.352 50 30 HGEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C(C)C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167561 569103374 /nfs/dbraw/zinc/10/33/74/569103374.db2.gz HAMKKNMVSJWMLQ-HSZRJFAPSA-N 0 0 421.522 3.498 50 30 HGEARN Cc1cc(C)cc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)c1 ZINC000006738991 569105661 /nfs/dbraw/zinc/10/56/61/569105661.db2.gz BKFFWNAUGIFJKQ-MSOLQXFVSA-N 0 0 415.540 3.045 50 30 HGEARN COc1ccccc1NC(=O)Cc1sc(NN=C2CCCc3ccccc32)nc1O ZINC000013132733 569211495 /nfs/dbraw/zinc/21/14/95/569211495.db2.gz AGVWNLBHZFOXNP-IBGZPJMESA-N 0 0 422.510 3.352 50 30 HGEARN N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2csc(-c3ccco3)n2)cc1 ZINC000065564882 569234346 /nfs/dbraw/zinc/23/43/46/569234346.db2.gz WQTQZKXQWDWHQC-OAHLLOKOSA-N 0 0 410.480 3.429 50 30 HGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000014515584 569260255 /nfs/dbraw/zinc/26/02/55/569260255.db2.gz PGFDAEDGDIDLCA-ZDUSSCGKSA-N 0 0 421.375 3.321 50 30 HGEARN Cc1ccc(C(=O)N(C[C@H](C)C#N)C2CC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000089651284 569261822 /nfs/dbraw/zinc/26/18/22/569261822.db2.gz CTUDROFGNDQBSG-MRXNPFEDSA-N 0 0 411.527 3.238 50 30 HGEARN Cc1sc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)c(C#N)c1C ZINC000016991807 569270742 /nfs/dbraw/zinc/27/07/42/569270742.db2.gz UOMRIDFPSZBTNS-CQSZACIVSA-N 0 0 409.558 3.480 50 30 HGEARN COC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002203967 569296113 /nfs/dbraw/zinc/29/61/13/569296113.db2.gz VIWREAPBPCTNEH-PTGBLXJZSA-N 0 0 411.487 3.490 50 30 HGEARN COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)SC1=Nc1ccccc1 ZINC000252607601 569297595 /nfs/dbraw/zinc/29/75/95/569297595.db2.gz HDARVVZWSWRPRY-QGZVFWFLSA-N 0 0 401.463 3.432 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2N=Cc2cccc(Br)c2)n(C)c1=O ZINC000252610547 569298147 /nfs/dbraw/zinc/29/81/47/569298147.db2.gz ICJYYASDJXPLAH-UHFFFAOYSA-N 0 0 414.259 3.389 50 30 HGEARN N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000010186925 569395289 /nfs/dbraw/zinc/39/52/89/569395289.db2.gz BMHWCNUAPKUSHS-UHFFFAOYSA-N 0 0 415.949 3.374 50 30 HGEARN Fc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1 ZINC000002425107 569398534 /nfs/dbraw/zinc/39/85/34/569398534.db2.gz NBSZDSFTDKCQHL-KIBLKLHPSA-N 0 0 401.405 3.212 50 30 HGEARN COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 ZINC000082050233 569403230 /nfs/dbraw/zinc/40/32/30/569403230.db2.gz SISVREVYAHIVQJ-GFCCVEGCSA-N 0 0 421.881 3.423 50 30 HGEARN CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)C1 ZINC000078992908 569422966 /nfs/dbraw/zinc/42/29/66/569422966.db2.gz OADZIHTVKADBSO-MRXNPFEDSA-N 0 0 411.424 3.366 50 30 HGEARN C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNC(=O)Nc1ccc(OCC#N)cc1 ZINC000079021087 569424365 /nfs/dbraw/zinc/42/43/65/569424365.db2.gz BZERVBHQKXLMLK-YOEHRIQHSA-N 0 0 418.494 3.471 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002463580 569433209 /nfs/dbraw/zinc/43/32/09/569433209.db2.gz HGEBDXCUNFVGDN-WMZOPIPTSA-N 0 0 416.499 3.472 50 30 HGEARN C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1 ZINC000008590804 571085407 /nfs/dbraw/zinc/08/54/07/571085407.db2.gz MKRBWEFKMLDVDU-JOCHJYFZSA-N 0 0 423.904 3.491 50 30 HGEARN C[C@@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(N)=O ZINC000008780524 571118872 /nfs/dbraw/zinc/11/88/72/571118872.db2.gz RSYQLNASUQRCPB-MRVPVSSYSA-N 0 0 415.418 3.210 50 30 HGEARN N#Cc1cnn2c1[nH]c(CSc1nnc(-c3ccccc3F)n1C1CC1)cc2=O ZINC000040114140 571171758 /nfs/dbraw/zinc/17/17/58/571171758.db2.gz LNYDDHCCLUCBII-UHFFFAOYSA-N 0 0 407.434 3.331 50 30 HGEARN COc1ccccc1Nc1nnc(SCc2cc(=O)n3ncc(C#N)c3[nH]2)s1 ZINC000040114199 571171789 /nfs/dbraw/zinc/17/17/89/571171789.db2.gz XBUJYMQMXZSVGL-UHFFFAOYSA-N 0 0 411.472 3.203 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1 ZINC000040114864 571172473 /nfs/dbraw/zinc/17/24/73/571172473.db2.gz PHBWDZSARVZNNP-JTQLQIEISA-N 0 0 403.364 3.054 50 30 HGEARN COC(=O)c1cccc2c1CCCN2C(=O)CCCOc1ccc(C#N)cc1OC ZINC000040132556 571185209 /nfs/dbraw/zinc/18/52/09/571185209.db2.gz LOWRSWIDLXQLHP-UHFFFAOYSA-N 0 0 408.454 3.492 50 30 HGEARN Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000040267336 571214257 /nfs/dbraw/zinc/21/42/57/571214257.db2.gz UDBVKHOCNFKDMT-UHFFFAOYSA-N 0 0 400.460 3.001 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1 ZINC000009186400 571234898 /nfs/dbraw/zinc/23/48/98/571234898.db2.gz NSCYQMJMULWTQX-FOQCPVEISA-N 0 0 424.906 3.394 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009187299 571235219 /nfs/dbraw/zinc/23/52/19/571235219.db2.gz PMZVSYXBDUJEDY-NMQZXRHPSA-N 0 0 420.943 3.184 50 30 HGEARN COc1ccc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)cc1Br ZINC000009290804 571245629 /nfs/dbraw/zinc/24/56/29/571245629.db2.gz NMXIEDURMGPXOK-QGMBQPNBSA-N 0 0 419.308 3.099 50 30 HGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccccc2)CC1 ZINC000009958051 571291627 /nfs/dbraw/zinc/29/16/27/571291627.db2.gz DZAQGGLGPVWHOO-OAQYLSRUSA-N 0 0 423.538 3.323 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccccc3)CC2)cc1 ZINC000009958058 571291662 /nfs/dbraw/zinc/29/16/62/571291662.db2.gz YIEGFOWXARHAIR-JOCHJYFZSA-N 0 0 423.538 3.323 50 30 HGEARN N#CCCN(C(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)c1ccccc1 ZINC000009970182 571293215 /nfs/dbraw/zinc/29/32/15/571293215.db2.gz GQSCITIYVLGLSQ-UHFFFAOYSA-N 0 0 423.476 3.329 50 30 HGEARN c1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000004119058 132271404 /nfs/dbraw/zinc/27/14/04/132271404.db2.gz NJIKLALXAPYTCW-BUVRLJJBSA-N 0 0 414.473 3.379 50 30 HGEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000006590840 132312043 /nfs/dbraw/zinc/31/20/43/132312043.db2.gz GKZBPLZVCDWEFJ-UHFFFAOYSA-N 0 0 401.495 3.462 50 30 HGEARN CC(C)Cc1nc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCC2 ZINC000006760253 132315103 /nfs/dbraw/zinc/31/51/03/132315103.db2.gz MQGYXSDHHPWMHW-UHFFFAOYSA-N 0 0 423.605 3.021 50 30 HGEARN CCN1C[C@H](CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)Oc2ccccc21 ZINC000009468376 132340128 /nfs/dbraw/zinc/34/01/28/132340128.db2.gz VOVNDGULVDAJLG-HNNXBMFYSA-N 0 0 410.543 3.266 50 30 HGEARN CCN1CCCc2cc(CCNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21 ZINC000022732722 132475595 /nfs/dbraw/zinc/47/55/95/132475595.db2.gz YPPIZHAVKMVXQI-UHFFFAOYSA-N 0 0 410.905 3.282 50 30 HGEARN C#CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)C1=O ZINC000032101953 518270698 /nfs/dbraw/zinc/27/06/98/518270698.db2.gz UCPWMZCVANSFBL-XMMPIXPASA-N 0 0 412.449 3.447 50 30 HGEARN C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)ccc1OC ZINC000032091049 518318810 /nfs/dbraw/zinc/31/88/10/518318810.db2.gz OXURQSQUXCFEAI-HNNXBMFYSA-N 0 0 419.441 3.124 50 30 HGEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1 ZINC000020891561 518331717 /nfs/dbraw/zinc/33/17/17/518331717.db2.gz PDPJJRCSHFMEFU-HXUWFJFHSA-N 0 0 419.510 3.374 50 30 HGEARN CC(=O)c1ccc(NCCCc2nn(-c3ccccc3)c(N)c2C#N)c([N+](=O)[O-])c1 ZINC000032827745 518384148 /nfs/dbraw/zinc/38/41/48/518384148.db2.gz YFEOYCLYPNNWMK-UHFFFAOYSA-N 0 0 404.430 3.482 50 30 HGEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccccn1)c1ccc(OC)c(OC)c1 ZINC000027240843 518686618 /nfs/dbraw/zinc/68/66/18/518686618.db2.gz QVPZTTMGPLHSRR-UHFFFAOYSA-N 0 0 409.486 3.244 50 30 HGEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)Cc1ccc(F)cc1 ZINC000035767063 518746538 /nfs/dbraw/zinc/74/65/38/518746538.db2.gz WFHACAVSWQEGCI-NRFANRHFSA-N 0 0 414.477 3.184 50 30 HGEARN C=CCN(Cc1ccccc1OCC)C(=O)c1ccc(N(C)S(C)(=O)=O)cc1 ZINC000055576261 518788550 /nfs/dbraw/zinc/78/85/50/518788550.db2.gz FQNKDTOCLXANNQ-UHFFFAOYSA-N 0 0 402.516 3.310 50 30 HGEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)NC3CCCC3)cc2)C1 ZINC000033310248 518919166 /nfs/dbraw/zinc/91/91/66/518919166.db2.gz NZLDKKWHMAXEOX-MRXNPFEDSA-N 0 0 413.522 3.297 50 30 HGEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000033280335 518919796 /nfs/dbraw/zinc/91/97/96/518919796.db2.gz UICUZMZXRGBXQO-IBGZPJMESA-N 0 0 411.889 3.499 50 30 HGEARN C=CCOc1ccccc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000025166014 519065031 /nfs/dbraw/zinc/06/50/31/519065031.db2.gz IGOMAMPVCHCUHR-UHFFFAOYSA-N 0 0 419.460 3.393 50 30 HGEARN CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O ZINC000056949922 519386966 /nfs/dbraw/zinc/38/69/66/519386966.db2.gz PVKSMBVZRATCLN-UHFFFAOYSA-N 0 0 419.909 3.359 50 30 HGEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101285066 520060092 /nfs/dbraw/zinc/06/00/92/520060092.db2.gz YDIIDUWQGNIYOH-QGZVFWFLSA-N 0 0 400.439 3.384 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 ZINC000020029085 520210807 /nfs/dbraw/zinc/21/08/07/520210807.db2.gz HMMWGANUGLDPOE-BKGUAONASA-N 0 0 403.500 3.314 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1 ZINC000013127265 520327939 /nfs/dbraw/zinc/32/79/39/520327939.db2.gz CIIGKUKTNVBMKN-HXUWFJFHSA-N 0 0 410.470 3.485 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000033936406 520503183 /nfs/dbraw/zinc/50/31/83/520503183.db2.gz VQQHHTRRVYLITH-ONUMYQOESA-N 0 0 401.434 3.002 50 30 HGEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)Cn1cnc2ccc(F)cc2c1=O ZINC000032796522 520652333 /nfs/dbraw/zinc/65/23/33/520652333.db2.gz GSVOEWONYUFQDY-UHFFFAOYSA-N 0 0 401.781 3.065 50 30 HGEARN CCOc1cc(C#N)ccc1OCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)C ZINC000032836689 520653496 /nfs/dbraw/zinc/65/34/96/520653496.db2.gz TXIFGFHGWWWPTG-UHFFFAOYSA-N 0 0 420.469 3.009 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102485686 520773061 /nfs/dbraw/zinc/77/30/61/520773061.db2.gz FJDJXIFOFDWNEM-YDJIHCHBSA-N 0 0 411.454 3.249 50 30 HGEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102865524 521264717 /nfs/dbraw/zinc/26/47/17/521264717.db2.gz KZRMZJVPBNLBCT-WOOAAIBNSA-N 0 0 415.442 3.145 50 30 HGEARN CCOC(=O)[C@H]1C(C)=CC(=O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1 ZINC000033837966 521280348 /nfs/dbraw/zinc/28/03/48/521280348.db2.gz JTNUEDZPMSVGIU-GVDBMIGSSA-N 0 0 409.276 3.420 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F ZINC000102521461 523791470 /nfs/dbraw/zinc/79/14/70/523791470.db2.gz GHAFSSMBKVSFTH-SPKPZRPVSA-N 0 0 411.429 3.217 50 30 HGEARN COc1ccccc1-c1nc(NC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)n[nH]1 ZINC000052778636 524277035 /nfs/dbraw/zinc/27/70/35/524277035.db2.gz XAKXVHLTZXOZCV-ZDUSSCGKSA-N 0 0 407.430 3.130 50 30 HGEARN COc1ccc(Nc2nc(N=NCc3cccc(F)c3)nc(N3CCOCC3)n2)cc1 ZINC000008872645 524719511 /nfs/dbraw/zinc/71/95/11/524719511.db2.gz YUDYMSPEXSNYHM-OEAKJJBVSA-N 0 0 423.452 3.046 50 30 HGEARN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101667105 524917161 /nfs/dbraw/zinc/91/71/61/524917161.db2.gz DBVSVBPKBQHAMV-MHXCMXBESA-N 0 0 400.953 3.296 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000032739263 525403501 /nfs/dbraw/zinc/40/35/01/525403501.db2.gz KCPLYKKXLZVMAE-UHFFFAOYSA-N 0 0 422.466 3.287 50 30 HGEARN Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)coc2c1 ZINC000035459545 526124071 /nfs/dbraw/zinc/12/40/71/526124071.db2.gz HVYKOCVSBVEDJD-UHFFFAOYSA-N 0 0 411.483 3.393 50 30 HGEARN N#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCCC1 ZINC000021841533 526437094 /nfs/dbraw/zinc/43/70/94/526437094.db2.gz OKSPEZXYTXKBPF-UHFFFAOYSA-N 0 0 405.669 3.123 50 30 HGEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)COc1ccc(Cl)cc1 ZINC000032827936 526526850 /nfs/dbraw/zinc/52/68/50/526526850.db2.gz GDFFUKOTUPKUPK-UHFFFAOYSA-N 0 0 409.877 3.107 50 30 HGEARN O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br ZINC000001669663 526957085 /nfs/dbraw/zinc/95/70/85/526957085.db2.gz LWHDQPLUIFIFFT-UHFFFAOYSA-N 0 0 423.680 3.141 50 30 in-vitro HGEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c(O)c1)C1c3ccccc3C2c2ccccc21 ZINC000015228148 527117925 /nfs/dbraw/zinc/11/79/25/527117925.db2.gz LBBMUPKRLNLZOC-CEDSOCQSSA-N 0 0 410.429 3.324 50 30 HGEARN O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)NNc1nc[nH]n1 ZINC000328591813 527344763 /nfs/dbraw/zinc/34/47/63/527344763.db2.gz ODFXXWYNBSWUHY-UHFFFAOYSA-N 0 0 404.390 3.092 50 30 HGEARN O=C(Nc1nnc(/N=C/c2cccs2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000027469545 527531860 /nfs/dbraw/zinc/53/18/60/527531860.db2.gz VJVBJWRGSZICRM-VIZOYTHASA-N 0 0 404.389 3.419 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000000703098 557062751 /nfs/dbraw/zinc/06/27/51/557062751.db2.gz LIOHIAIWWGHKBB-UWJYYQICSA-N 0 0 421.449 3.215 50 30 HGEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)o1 ZINC000001177993 557228782 /nfs/dbraw/zinc/22/87/82/557228782.db2.gz OEGNFQXRWIDDKA-UDWIEESQSA-N 0 0 415.427 3.484 50 30 HGEARN C#CCOc1c(Br)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC ZINC000002775324 557385199 /nfs/dbraw/zinc/38/51/99/557385199.db2.gz VSWFFCGLNRVFDV-UHFFFAOYSA-N 0 0 409.232 3.079 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002775306 557385233 /nfs/dbraw/zinc/38/52/33/557385233.db2.gz VQKJUBNVBBGHMB-SFHVURJKSA-N 0 0 420.849 3.406 50 30 HGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002800945 557390860 /nfs/dbraw/zinc/39/08/60/557390860.db2.gz RBGCVBIKXLWDGT-HXUWFJFHSA-N 0 0 413.470 3.410 50 30 HGEARN COc1ccccc1OCCOc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000002959406 557431064 /nfs/dbraw/zinc/43/10/64/557431064.db2.gz RHCXOLAUBXXDIT-UDWIEESQSA-N 0 0 402.497 3.347 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000003094397 557445845 /nfs/dbraw/zinc/44/58/45/557445845.db2.gz KFDWOTBBQCZCNE-HXUWFJFHSA-N 0 0 415.486 3.194 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000004427194 557554415 /nfs/dbraw/zinc/55/44/15/557554415.db2.gz MQBFCAUGQVHNFH-FQEVSTJZSA-N 0 0 411.454 3.324 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 ZINC000004756078 557594206 /nfs/dbraw/zinc/59/42/06/557594206.db2.gz HFPMPMJTRIIVEY-QGZVFWFLSA-N 0 0 418.540 3.110 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000005043446 557628857 /nfs/dbraw/zinc/62/88/57/557628857.db2.gz ULLLSSZDFAHZGS-IBGZPJMESA-N 0 0 412.511 3.049 50 30 HGEARN CCN1C(=O)/C(=C\N/N=C/c2ccc(Cl)cc2)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000008453972 557791531 /nfs/dbraw/zinc/79/15/31/557791531.db2.gz QJMLXQLZTGNQGU-DIZMWVFMSA-N 0 0 421.888 3.285 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)c(OC)c1 ZINC000008996640 557818009 /nfs/dbraw/zinc/81/80/09/557818009.db2.gz LGFIEFJYEBLOAS-QGZVFWFLSA-N 0 0 403.456 3.077 50 30 HGEARN COCCCN1CN=C(Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)NC1 ZINC000009318983 557836446 /nfs/dbraw/zinc/83/64/46/557836446.db2.gz ULLYVJPWSBZTDE-UHFFFAOYSA-N 0 0 410.909 3.384 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000019727305 558259297 /nfs/dbraw/zinc/25/92/97/558259297.db2.gz ZZBMTCCXPKTQKJ-YARKZXGKSA-N 0 0 401.459 3.154 50 30 HGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000019898770 558304638 /nfs/dbraw/zinc/30/46/38/558304638.db2.gz XTIAFXZJBDZMPC-JOCHJYFZSA-N 0 0 420.509 3.214 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000020028997 558323344 /nfs/dbraw/zinc/32/33/44/558323344.db2.gz VYDRJZSBHAVLJT-WQFPPAFTSA-N 0 0 403.500 3.233 50 30 HGEARN N#Cc1ccccc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000010811752 558460355 /nfs/dbraw/zinc/46/03/55/558460355.db2.gz HBVRJRIYRSXNIV-CQSZACIVSA-N 0 0 409.920 3.455 50 30 HGEARN Cc1cc(C)c(C#N)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1 ZINC000012966104 558488344 /nfs/dbraw/zinc/48/83/44/558488344.db2.gz DAKVEUKLRZWZTK-UHFFFAOYSA-N 0 0 408.483 3.380 50 30 HGEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c1OC ZINC000005245441 558499486 /nfs/dbraw/zinc/49/94/86/558499486.db2.gz PHNLTTCCAQQLNK-ZSEKCTLFSA-N 0 0 418.453 3.417 50 30 HGEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 ZINC000022815900 558514627 /nfs/dbraw/zinc/51/46/27/558514627.db2.gz SMNJSYADKHEIJA-UHFFFAOYSA-N 0 0 417.513 3.431 50 30 HGEARN N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1cccnc1 ZINC000013518832 558536302 /nfs/dbraw/zinc/53/63/02/558536302.db2.gz SICFRWSBBLSXKV-UHFFFAOYSA-N 0 0 400.232 3.240 50 30 HGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1C#N ZINC000014114112 558621348 /nfs/dbraw/zinc/62/13/48/558621348.db2.gz WBLJNIJKCRRODJ-UHFFFAOYSA-N 0 0 419.420 3.049 50 30 HGEARN CN(C)N1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)S/C1=N\c1ccccc1 ZINC000004535917 558655188 /nfs/dbraw/zinc/65/51/88/558655188.db2.gz PYANXPRTNYHHQF-LNQQGFPESA-N 0 0 412.427 3.404 50 30 HGEARN COc1ccc(-c2cnnc(N=NCc3ccc(O)c(Br)c3)n2)cc1 ZINC000015016837 558702522 /nfs/dbraw/zinc/70/25/22/558702522.db2.gz YPSGWJDDLDNOCD-DJKKODMXSA-N 0 0 400.236 3.461 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000072290514 558723765 /nfs/dbraw/zinc/72/37/65/558723765.db2.gz XGGYNLPCTHEQNX-UHFFFAOYSA-N 0 0 422.441 3.262 50 30 HGEARN CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1 ZINC000017091248 558819842 /nfs/dbraw/zinc/81/98/42/558819842.db2.gz CLVXISYPCKBBJW-SRZZPIQSSA-N 0 0 417.878 3.001 50 30 HGEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)COc2ccccc2)c1 ZINC000017093608 558822066 /nfs/dbraw/zinc/82/20/66/558822066.db2.gz DFCRKPZAKIIEHU-ULJHMMPZSA-N 0 0 423.494 3.407 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC ZINC000017138328 558823774 /nfs/dbraw/zinc/82/37/74/558823774.db2.gz GGEKJGDALHLWEO-FQEVSTJZSA-N 0 0 411.454 3.237 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000017747677 558827726 /nfs/dbraw/zinc/82/77/26/558827726.db2.gz WRKZAZVWAIIFGB-HKUYNNGSSA-N 0 0 408.410 3.352 50 30 HGEARN CN1c2ccc([N+](=O)[O-])cc2C(=NNC(=Nc2ccccc2)c2ccccn2)C1=O ZINC000004601043 558840608 /nfs/dbraw/zinc/84/06/08/558840608.db2.gz NDDNZLUFIAHBCB-CLCOLTQESA-N 0 0 400.398 3.229 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000013556280 558843633 /nfs/dbraw/zinc/84/36/33/558843633.db2.gz BABMYHDKZIYDQI-WFJJUKAGSA-N 0 0 420.943 3.184 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000013556285 558843642 /nfs/dbraw/zinc/84/36/42/558843642.db2.gz BABMYHDKZIYDQI-OVGZCAFISA-N 0 0 420.943 3.184 50 30 HGEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000004690349 558899776 /nfs/dbraw/zinc/89/97/76/558899776.db2.gz INYBUPDGVUZIDH-YQMDHOPXSA-N 0 0 415.490 3.492 50 30 HGEARN C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1 ZINC000004717400 558915869 /nfs/dbraw/zinc/91/58/69/558915869.db2.gz RDMJBZNCZAEHGQ-HSZRJFAPSA-N 0 0 403.486 3.146 50 30 HGEARN Cc1cc(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1C[C@H]1CCCO1 ZINC000084079640 558944306 /nfs/dbraw/zinc/94/43/06/558944306.db2.gz JVFWAQMHDIIYKP-HSZRJFAPSA-N 0 0 420.557 3.156 50 30 HGEARN C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000097046439 558988423 /nfs/dbraw/zinc/98/84/23/558988423.db2.gz XQHKQYZSGWHSIS-KRWDZBQOSA-N 0 0 416.485 3.443 50 30 HGEARN C=CCn1c(COc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1 ZINC000004736430 559035834 /nfs/dbraw/zinc/03/58/34/559035834.db2.gz SQNKKNNESSUJOQ-GFCCVEGCSA-N 0 0 416.532 3.322 50 30 HGEARN Cc1cc(C)n(N2C(=O)C[C@H](c3ccc(F)cc3)C3=C2CCCC3=O)c(=O)c1C#N ZINC000004770225 559055586 /nfs/dbraw/zinc/05/55/86/559055586.db2.gz MLLCTGKBJCTJSU-QGZVFWFLSA-N 0 0 405.429 3.135 50 30 HGEARN CCOC(=O)c1sc(NCC(C)C)nc1CSc1nc(N)c(C#N)cc1C#N ZINC000098086790 559065118 /nfs/dbraw/zinc/06/51/18/559065118.db2.gz OESVCHJXALMSGA-UHFFFAOYSA-N 0 0 416.532 3.401 50 30 HGEARN N#Cc1nc(=O)n(-c2ccc(OC(F)(F)F)cc2)c(N)c1N=Cc1ccc(F)cc1 ZINC000100938046 559142073 /nfs/dbraw/zinc/14/20/73/559142073.db2.gz VUYYJYJLQKPYKP-OXKZZOIYSA-N 0 0 417.322 3.305 50 30 HGEARN N#Cc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000014019147 559143176 /nfs/dbraw/zinc/14/31/76/559143176.db2.gz IJHPRMFDGFWFCP-OAHLLOKOSA-N 0 0 403.891 3.251 50 30 HGEARN CC(C)=NOCC(=O)Nn1c(COc2c(C)cccc2C)nc2ccccc2c1=O ZINC000004863312 559193361 /nfs/dbraw/zinc/19/33/61/559193361.db2.gz KLRURUYVABCVBW-UHFFFAOYSA-N 0 0 408.458 3.075 50 30 HGEARN O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)c1 ZINC000004871894 559194389 /nfs/dbraw/zinc/19/43/89/559194389.db2.gz OVIMYVZHOPRJEM-KKJJZKEWSA-N 0 0 410.455 3.054 50 30 HGEARN COc1ccc(Cn2c(=N)c3cc(OC)c(OC)cc3nc2SC[C@@H]2CO2)cc1 ZINC000100330741 559195418 /nfs/dbraw/zinc/19/54/18/559195418.db2.gz MNIGGLRMRSFAHO-HNNXBMFYSA-N 0 0 413.499 3.081 50 30 HGEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859770 559263277 /nfs/dbraw/zinc/26/32/77/559263277.db2.gz TUUUHTFSIYRVLF-CJGMICOPSA-N 0 0 402.497 3.376 50 30 HGEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(OCc2ccc(Br)cc2)cc1 ZINC000011990301 559269922 /nfs/dbraw/zinc/26/99/22/559269922.db2.gz ZBLJBOUQAJVVLH-KEBDBYFISA-N 0 0 414.263 3.261 50 30 HGEARN CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000013831240 560220695 /nfs/dbraw/zinc/22/06/95/560220695.db2.gz DGZZVIWCMGVHGV-LJQANCHMSA-N 0 0 406.504 3.214 50 30 in-vitro HGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005249627 560549239 /nfs/dbraw/zinc/54/92/39/560549239.db2.gz ZUGKMSCLLJQKQB-WFDFJMSYSA-N 0 0 407.344 3.395 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1 ZINC000005269096 560559979 /nfs/dbraw/zinc/55/99/79/560559979.db2.gz RVIPPBSZYFCKID-PQKGRCELSA-N 0 0 405.328 3.005 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1 ZINC000005269089 560560005 /nfs/dbraw/zinc/56/00/05/560560005.db2.gz RVIPPBSZYFCKID-WFDFJMSYSA-N 0 0 405.328 3.005 50 30 HGEARN CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005373589 560574504 /nfs/dbraw/zinc/57/45/04/560574504.db2.gz PMRRWQZGQQSGOI-HTSCIXTASA-N 0 0 423.604 3.180 50 30 HGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000005489422 560597871 /nfs/dbraw/zinc/59/78/71/560597871.db2.gz ISWDBUYYZKHYOJ-YOSPKHMWSA-N 0 0 407.344 3.395 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1 ZINC000018008100 560743835 /nfs/dbraw/zinc/74/38/35/560743835.db2.gz RWEIJBHZXQLBOG-AZUAARDMSA-N 0 0 409.438 3.158 50 30 HGEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101062488 560768941 /nfs/dbraw/zinc/76/89/41/560768941.db2.gz VUJAYWXALIEEBL-IDTYTIONSA-N 0 0 417.215 3.409 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C)o3)C2)cc1OC ZINC000018200732 560783132 /nfs/dbraw/zinc/78/31/32/560783132.db2.gz JTWMOTAASSJYKN-XCLFUZPHSA-N 0 0 421.457 3.195 50 30 HGEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1O ZINC000018199745 560783679 /nfs/dbraw/zinc/78/36/79/560783679.db2.gz BZGKWPDQGZDRPN-ADLMAVQZSA-N 0 0 409.471 3.052 50 30 HGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(F)cc1 ZINC000018199535 560783693 /nfs/dbraw/zinc/78/36/93/560783693.db2.gz XLURSCZBFBZUMZ-ZBEGNZNMSA-N 0 0 409.442 3.222 50 30 HGEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000101285098 560790746 /nfs/dbraw/zinc/79/07/46/560790746.db2.gz HBJRJAKJRMEDPZ-KRWDZBQOSA-N 0 0 400.439 3.384 50 30 HGEARN CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCCOCCCC ZINC000101451781 560795228 /nfs/dbraw/zinc/79/52/28/560795228.db2.gz PBRRAKALBMNUCX-IBGZPJMESA-N 0 0 413.603 3.200 50 30 HGEARN C=CCNc1nnc(S[C@H]2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1 ZINC000101666746 560798094 /nfs/dbraw/zinc/79/80/94/560798094.db2.gz GBNYOTNRIXRCQA-AWEZNQCLSA-N 0 0 404.517 3.349 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102485694 560811786 /nfs/dbraw/zinc/81/17/86/560811786.db2.gz FJDJXIFOFDWNEM-NHFXJNLRSA-N 0 0 411.454 3.249 50 30 HGEARN Cc1cc(C)cc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1 ZINC000013577347 560814754 /nfs/dbraw/zinc/81/47/54/560814754.db2.gz LRTBCZWYFCEFGX-KRWDZBQOSA-N 0 0 417.494 3.326 50 30 HGEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)C1CCCCC1 ZINC000102655985 560819053 /nfs/dbraw/zinc/81/90/53/560819053.db2.gz NLDJFEOXFHFKQN-UGJKGHESSA-N 0 0 424.563 3.046 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102800315 560828487 /nfs/dbraw/zinc/82/84/87/560828487.db2.gz VOUGOEHXSYVQBN-YDJIHCHBSA-N 0 0 411.454 3.167 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1C ZINC000102873921 560830325 /nfs/dbraw/zinc/83/03/25/560830325.db2.gz NBFHTNCTGSMPAT-MRJHHRETSA-N 0 0 415.449 3.416 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C ZINC000102858697 560831132 /nfs/dbraw/zinc/83/11/32/560831132.db2.gz OIKXSOJVUDKSIP-MRJHHRETSA-N 0 0 415.449 3.416 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000102883276 560833961 /nfs/dbraw/zinc/83/39/61/560833961.db2.gz AKPBNHBFDKHURW-YDJIHCHBSA-N 0 0 412.486 3.360 50 30 HGEARN CCOc1ccccc1CN(C[C@@H](C)O)C(=O)/C=C\c1ccc(OCC#N)c(OC)c1 ZINC000103417894 560842098 /nfs/dbraw/zinc/84/20/98/560842098.db2.gz PYEKUAKUSDXDLO-SIKDUDHDSA-N 0 0 424.497 3.419 50 30 HGEARN COc1ccc(-c2nnc(SCc3cn4ccccc4c3C#N)n2N)cc1OC ZINC000014780553 560847963 /nfs/dbraw/zinc/84/79/63/560847963.db2.gz CXHVEBOKYOFFCM-UHFFFAOYSA-N 0 0 406.471 3.093 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104215926 560849448 /nfs/dbraw/zinc/84/94/48/560849448.db2.gz WPTDPWMPDXYIND-MRJHHRETSA-N 0 0 417.465 3.404 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1 ZINC000015019517 560852201 /nfs/dbraw/zinc/85/22/01/560852201.db2.gz MSANOKAQWMGKNC-NSHDSACASA-N 0 0 401.521 3.059 50 30 HGEARN C(#CCN1CCN(CC#CCOCc2ccccc2)CC1)COCc1ccccc1 ZINC000019367103 560872861 /nfs/dbraw/zinc/87/28/61/560872861.db2.gz GIDFECMLXNMILF-UHFFFAOYSA-N 0 0 402.538 3.044 50 30 HGEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)cc2)cc(OC)c1 ZINC000045939892 568421717 /nfs/dbraw/zinc/42/17/17/568421717.db2.gz LRNXKXXIJIIOAF-UHFFFAOYSA-N 0 0 408.433 3.445 50 30 HGEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3ccccn3)CC2)c1 ZINC000046021843 568424069 /nfs/dbraw/zinc/42/40/69/568424069.db2.gz TWZLVMFNVKFFGP-UHFFFAOYSA-N 0 0 415.497 3.379 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)CC(=O)N2 ZINC000046074454 568426843 /nfs/dbraw/zinc/42/68/43/568426843.db2.gz WOKHVYKLVDAESC-NSHDSACASA-N 0 0 424.404 3.131 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130921 568429293 /nfs/dbraw/zinc/42/92/93/568429293.db2.gz VFYYXSWAKPEOLJ-SFHVURJKSA-N 0 0 413.474 3.089 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(CC)c2)cc1 ZINC000046134315 568429942 /nfs/dbraw/zinc/42/99/42/568429942.db2.gz CEVDQYHDCIAISA-UHFFFAOYSA-N 0 0 408.546 3.342 50 30 HGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046134692 568430023 /nfs/dbraw/zinc/43/00/23/568430023.db2.gz UFKVREPMNOAIAZ-UHFFFAOYSA-N 0 0 418.900 3.318 50 30 HGEARN Cc1cccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1C ZINC000113560914 568452693 /nfs/dbraw/zinc/45/26/93/568452693.db2.gz XGJSQSBNVSEJBT-QGZVFWFLSA-N 0 0 417.494 3.326 50 30 HGEARN COCc1cc(C)n(CC(=O)Nc2cc(C)c(C)cc2Br)c(=O)c1C#N ZINC000000818455 568496618 /nfs/dbraw/zinc/49/66/18/568496618.db2.gz BYDZDPUZKWSLTK-UHFFFAOYSA-N 0 0 418.291 3.193 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cnccn1 ZINC000002865802 568509986 /nfs/dbraw/zinc/50/99/86/568509986.db2.gz VAMOAYLMUJTSST-UHFFFAOYSA-N 0 0 404.858 3.444 50 30 HGEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N\c3ccc(OC)cc3)C2=O)CC1 ZINC000020036711 568586741 /nfs/dbraw/zinc/58/67/41/568586741.db2.gz GSBRCMUOZNJSIC-YYDJUVGSSA-N 0 0 421.497 3.395 50 30 HGEARN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000020445206 568608284 /nfs/dbraw/zinc/60/82/84/568608284.db2.gz JPRNHRXTSSLUMC-SJTPKYKMSA-N 0 0 414.980 3.373 50 30 HGEARN N#C[C@@H]1COCCN1S(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095452348 568615141 /nfs/dbraw/zinc/61/51/41/568615141.db2.gz LLZFXBCXHOWNJO-MRXNPFEDSA-N 0 0 407.289 3.029 50 30 HGEARN CC[C@H](C)[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000095471306 568626453 /nfs/dbraw/zinc/62/64/53/568626453.db2.gz UYVVYSKBVKKBGQ-RMLTZTMPSA-N 0 0 401.484 3.266 50 30 HGEARN COc1cc(OC)c([C@@H]2Nc3nonc3N=C3CC(C)(C)CC(=O)C32)cc1OC ZINC000012406676 568711416 /nfs/dbraw/zinc/71/14/16/568711416.db2.gz VPBKFKMBWKBZBG-KRWDZBQOSA-N 0 0 400.435 3.317 50 30 HGEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccc(C)cc3)CC2)o1 ZINC000012418475 568719058 /nfs/dbraw/zinc/71/90/58/568719058.db2.gz PRHYSKXGPWOZEN-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 ZINC000012421050 568720784 /nfs/dbraw/zinc/72/07/84/568720784.db2.gz GYSOEYSQMRABDD-UHFFFAOYSA-N 0 0 400.460 3.449 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1Cl ZINC000096336444 568736819 /nfs/dbraw/zinc/73/68/19/568736819.db2.gz CDIAEPPHZLFZEP-INIZCTEOSA-N 0 0 408.237 3.270 50 30 HGEARN CC(C)C(=O)NCCc1csc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 ZINC000096373126 568740563 /nfs/dbraw/zinc/74/05/63/568740563.db2.gz XKANQLWEVDAXDH-SFHVURJKSA-N 0 0 410.543 3.349 50 30 HGEARN N#Cc1ccc(CN2CCN(C(=O)NCc3ccccc3OC(F)F)CC2)cc1 ZINC000022435852 568767938 /nfs/dbraw/zinc/76/79/38/568767938.db2.gz VFDWWJJASGMKRK-UHFFFAOYSA-N 0 0 400.429 3.187 50 30 HGEARN COc1cc([C@@H]2C[C@@]2(C#N)C(=O)N2CCOCC2)ccc1OCc1ccc(F)cc1 ZINC000002626637 568789487 /nfs/dbraw/zinc/78/94/87/568789487.db2.gz USHPBDHXNSDZGI-CVDCTZTESA-N 0 0 410.445 3.269 50 30 HGEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccccc1F ZINC000002629188 568790256 /nfs/dbraw/zinc/79/02/56/568790256.db2.gz KMMCNHNYTBFAHZ-UHFFFAOYSA-N 0 0 423.473 3.348 50 30 HGEARN COCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)SC1=S ZINC000015226404 568819107 /nfs/dbraw/zinc/81/91/07/568819107.db2.gz IRHXAGOWTIVDAT-NTEUORMPSA-N 0 0 400.485 3.446 50 30 HGEARN Cc1ccccc1NC(=O)N1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 ZINC000082103074 568821663 /nfs/dbraw/zinc/82/16/63/568821663.db2.gz DFEISLUMKJOZEO-UHFFFAOYSA-N 0 0 407.449 3.048 50 30 HGEARN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002999227 568836603 /nfs/dbraw/zinc/83/66/03/568836603.db2.gz KYRSNVDAHONCQR-DJKKODMXSA-N 0 0 417.468 3.377 50 30 HGEARN COC(=O)c1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc([N+](=O)[O-])c1 ZINC000012536835 568846016 /nfs/dbraw/zinc/84/60/16/568846016.db2.gz JVCRKGWNJCFAFR-UHFFFAOYSA-N 0 0 401.378 3.429 50 30 HGEARN N#Cc1cccnc1Oc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000012540789 568848545 /nfs/dbraw/zinc/84/85/45/568848545.db2.gz BIHVGJSTMPDGAV-UHFFFAOYSA-N 0 0 409.427 3.037 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccccc2O)C1=O ZINC000004673159 568862678 /nfs/dbraw/zinc/86/26/78/568862678.db2.gz OGCVEGPXJAIUDE-IBGZPJMESA-N 0 0 402.244 3.148 50 30 HGEARN CCN(CC)c1ccc(-c2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)o2)cc1 ZINC000057863783 568864325 /nfs/dbraw/zinc/86/43/25/568864325.db2.gz DEHHNBOUDDVFLG-UHFFFAOYSA-N 0 0 421.486 3.495 50 30 HGEARN Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000003299156 568875776 /nfs/dbraw/zinc/87/57/76/568875776.db2.gz ZUMHCFYMPIPCGW-FQEVSTJZSA-N 0 0 407.470 3.193 50 30 HGEARN N#CCCN(CCC#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003305088 568877438 /nfs/dbraw/zinc/87/74/38/568877438.db2.gz DMIDVMCPYQFWNV-UHFFFAOYSA-N 0 0 422.938 3.174 50 30 HGEARN COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1OC ZINC000003318797 568879981 /nfs/dbraw/zinc/87/99/81/568879981.db2.gz RQTJZLKCPPJPBX-UHFFFAOYSA-N 0 0 400.456 3.311 50 30 HGEARN CC(C)c1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000004046723 568880356 /nfs/dbraw/zinc/88/03/56/568880356.db2.gz SKVVLXQWQLZTBF-RVRSLOCESA-N 0 0 400.482 3.421 50 30 biogenic HGEARN O=C1CN(/N=C/c2cccc3ccccc23)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000004046706 568880389 /nfs/dbraw/zinc/88/03/89/568880389.db2.gz KZPGQEWGQDVQRE-LBWPQLDNSA-N 0 0 408.461 3.451 50 30 biogenic HGEARN C=CCNC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004050073 568880533 /nfs/dbraw/zinc/88/05/33/568880533.db2.gz RXTJXEYTEWCRSN-UHFFFAOYSA-N 0 0 402.329 3.040 50 30 HGEARN COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1 ZINC000003348854 568885136 /nfs/dbraw/zinc/88/51/36/568885136.db2.gz ZRYDLIVIKOBWHF-KRWDZBQOSA-N 0 0 414.845 3.198 50 30 HGEARN C[C@@H](C#N)OC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000003358220 568887207 /nfs/dbraw/zinc/88/72/07/568887207.db2.gz VMNHOHOWJJQQDH-LBPRGKRZSA-N 0 0 404.451 3.082 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 ZINC000003420033 568899631 /nfs/dbraw/zinc/89/96/31/568899631.db2.gz IZRRKUXAWMMSNG-UHFFFAOYSA-N 0 0 416.455 3.282 50 30 HGEARN Cc1cccc(-n2c(SCC#N)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000003426171 568900575 /nfs/dbraw/zinc/90/05/75/568900575.db2.gz JIHUOQWWSPVFFC-UHFFFAOYSA-N 0 0 413.528 3.109 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1ccc(OC(=O)c2cccnc2)cc1 ZINC000005444573 568907089 /nfs/dbraw/zinc/90/70/89/568907089.db2.gz VFTVHNXJDUHBRC-IBGZPJMESA-N 0 0 407.495 3.463 50 30 HGEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O ZINC000217938092 568920347 /nfs/dbraw/zinc/92/03/47/568920347.db2.gz HWMHUGIAPNCYKH-AWEZNQCLSA-N 0 0 404.422 3.187 50 30 biogenic HGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1 ZINC000003634080 568921616 /nfs/dbraw/zinc/92/16/16/568921616.db2.gz VJLDNKIRYQMOOZ-IBGZPJMESA-N 0 0 419.441 3.302 50 30 HGEARN C=CCn1c(SCC(=O)c2ccc3c(c2)oc(=O)n3C)nc2sccc2c1=O ZINC000058192155 568928532 /nfs/dbraw/zinc/92/85/32/568928532.db2.gz PTDBBNQEVWDAHW-UHFFFAOYSA-N 0 0 413.480 3.064 50 30 HGEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1ccc(Cl)cc1)C2=O ZINC000004045981 568936258 /nfs/dbraw/zinc/93/62/58/568936258.db2.gz TWCSXVUKHGHBKF-XUHCNCODSA-N 0 0 406.873 3.298 50 30 biogenic HGEARN C#CCn1c2ccccc2sc1=NC(=O)CSCC(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000004061112 568937115 /nfs/dbraw/zinc/93/71/15/568937115.db2.gz YNRZAVOFRIUXOV-MWPIZSESSA-N 0 0 415.584 3.001 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2C1=O ZINC000008077073 568972768 /nfs/dbraw/zinc/97/27/68/568972768.db2.gz UNNYQYXEGJCELB-UHFFFAOYSA-N 0 0 409.873 3.084 50 30 HGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2cccc(C)c2)n(C)c1=O ZINC000004304043 568977403 /nfs/dbraw/zinc/97/74/03/568977403.db2.gz QDVXMMZKKNAHHE-UHFFFAOYSA-N 0 0 411.465 3.300 50 30 HGEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(C3CC3)o2)c1C#N ZINC000012808133 568980546 /nfs/dbraw/zinc/98/05/46/568980546.db2.gz CEXSYUIYQFASHT-CQSZACIVSA-N 0 0 401.492 3.147 50 30 HGEARN COc1cc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC ZINC000085409072 568985847 /nfs/dbraw/zinc/98/58/47/568985847.db2.gz MEMNMONOUGOLRL-KRWDZBQOSA-N 0 0 420.425 3.135 50 30 HGEARN C=CCNC(=O)CN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc32)CC1 ZINC000012789364 568996513 /nfs/dbraw/zinc/99/65/13/568996513.db2.gz GCGAYJNXVLKOHQ-UHFFFAOYSA-N 0 0 407.543 3.091 50 30 HGEARN C=CCNC(=O)CCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000013629574 569000545 /nfs/dbraw/zinc/00/05/45/569000545.db2.gz GALMQZFZVZTINC-QHCPKHFHSA-N 0 0 423.513 3.053 50 30 HGEARN C=C(C)CSc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1 ZINC000014247886 569002372 /nfs/dbraw/zinc/00/23/72/569002372.db2.gz DMYQIFAPKNFUFM-GFCCVEGCSA-N 0 0 409.558 3.255 50 30 HGEARN C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1COC ZINC000015003003 569004150 /nfs/dbraw/zinc/00/41/50/569004150.db2.gz HSJXZRNVMKFPLR-UHFFFAOYSA-N 0 0 419.485 3.299 50 30 HGEARN C=CCNC(=O)c1cn(Cc2ccc(F)cc2)cc2c(=O)n(-c3ccccc3)nc1-2 ZINC000016890293 569005467 /nfs/dbraw/zinc/00/54/67/569005467.db2.gz HTBMAIYMZCVQLS-UHFFFAOYSA-N 0 0 402.429 3.242 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001060978 569006275 /nfs/dbraw/zinc/00/62/75/569006275.db2.gz GNGCDPGTRIVYCN-UHFFFAOYSA-N 0 0 401.444 3.210 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000000795054 569007757 /nfs/dbraw/zinc/00/77/57/569007757.db2.gz MQDWJQOZQAWYHL-LIRRHRJNSA-N 0 0 413.426 3.054 50 30 HGEARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)N(CCC#N)CCC#N ZINC000012847771 569010226 /nfs/dbraw/zinc/01/02/26/569010226.db2.gz PNQBEBUKECMTMB-UHFFFAOYSA-N 0 0 400.435 3.070 50 30 HGEARN COc1cccc(C=NNc2[nH]c(=O)nnc2C)c1OCc1c(F)cccc1Cl ZINC000006143387 569014439 /nfs/dbraw/zinc/01/44/39/569014439.db2.gz SCHFLFBFJXNTOD-LSFURLLWSA-N 0 0 417.828 3.299 50 30 HGEARN C=CCN(Cc1nc(-c2cc(C)c(OC)cc2C)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000019836259 569018517 /nfs/dbraw/zinc/01/85/17/569018517.db2.gz BUUKQTQKLIGNJS-KRWDZBQOSA-N 0 0 404.532 3.451 50 30 HGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)c(OCC)c1 ZINC000019898687 569018560 /nfs/dbraw/zinc/01/85/60/569018560.db2.gz HDMRPBAVAOZSDL-UHFFFAOYSA-N 0 0 413.470 3.484 50 30 HGEARN CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894475 569019977 /nfs/dbraw/zinc/01/99/77/569019977.db2.gz LBGQXVBLUHFWSD-HTSCIXTASA-N 0 0 420.556 3.071 50 30 HGEARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3n[nH]c(-c4ccco4)n3)C2)s1 ZINC000012923332 569023385 /nfs/dbraw/zinc/02/33/85/569023385.db2.gz ZFUPVRNTOHVITO-GFCCVEGCSA-N 0 0 421.504 3.124 50 30 HGEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C(C)C)c3C#N)C2=O)cc1 ZINC000103128972 569042737 /nfs/dbraw/zinc/04/27/37/569042737.db2.gz XPOAVAUFWSNMKQ-MRXNPFEDSA-N 0 0 405.483 3.263 50 30 HGEARN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000006376971 569045547 /nfs/dbraw/zinc/04/55/47/569045547.db2.gz RECWDAICENRGAC-IBGZPJMESA-N 0 0 413.861 3.148 50 30 HGEARN CCOc1cc(C#N)ccc1OCC(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000013003640 569049344 /nfs/dbraw/zinc/04/93/44/569049344.db2.gz XQXQFCGNGYBQNJ-SFHVURJKSA-N 0 0 407.470 3.213 50 30 HGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccccc1 ZINC000001817073 569056085 /nfs/dbraw/zinc/05/60/85/569056085.db2.gz SXJJXHULBPVBNE-LYDJUCFBSA-N 0 0 422.531 3.026 50 30 HGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C ZINC000253497738 569058257 /nfs/dbraw/zinc/05/82/57/569058257.db2.gz JKQQZJHNUVDHKP-ATDXWMMUSA-N 0 0 406.494 3.472 50 30 HGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C[C@H](C)O1 ZINC000006576955 569066765 /nfs/dbraw/zinc/06/67/65/569066765.db2.gz JIQBEHFLFGHHDO-JZXOWHBKSA-N 0 0 407.518 3.299 50 30 HGEARN C=CCNC(=O)c1cccc(S(=O)(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000006602087 569069811 /nfs/dbraw/zinc/06/98/11/569069811.db2.gz KZVYYNINYVRXMP-BZSISCHUSA-N 0 0 402.560 3.486 50 30 HGEARN CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000006649633 569080150 /nfs/dbraw/zinc/08/01/50/569080150.db2.gz HBNPUDYVWGHENT-UHFFFAOYSA-N 0 0 414.878 3.317 50 30 HGEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCn3ccnc3)c(C)c12 ZINC000006665060 569086049 /nfs/dbraw/zinc/08/60/49/569086049.db2.gz DXEJQYWOBHXDHS-UHFFFAOYSA-N 0 0 409.486 3.310 50 30 HGEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)o1 ZINC000006729469 569098750 /nfs/dbraw/zinc/09/87/50/569098750.db2.gz ZJKJTKPRXPYUIL-UHFFFAOYSA-N 0 0 406.417 3.323 50 30 HGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccccc2F)c1C ZINC000064813520 569099927 /nfs/dbraw/zinc/09/99/27/569099927.db2.gz WEANAIOLRDCWNK-UHFFFAOYSA-N 0 0 417.444 3.373 50 30 HGEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccncc2)C2C(=O)CCCC2=N3)c1 ZINC000006732486 569103546 /nfs/dbraw/zinc/10/35/46/569103546.db2.gz AEKQAAJRSIQJGI-HXUWFJFHSA-N 0 0 403.442 3.379 50 30 HGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OC)cc4)nc3C#N)CC2)cc1 ZINC000006754683 569111710 /nfs/dbraw/zinc/11/17/10/569111710.db2.gz FUQCDRSAHLTKKJ-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN Cc1ccc(C)c(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)c1 ZINC000169780220 569174088 /nfs/dbraw/zinc/17/40/88/569174088.db2.gz LREDVEXMTUWERC-UHFFFAOYSA-N 0 0 411.465 3.082 50 30 HGEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1 ZINC000006898508 569176360 /nfs/dbraw/zinc/17/63/60/569176360.db2.gz IIIUSAWDOUZVTD-UHFFFAOYSA-N 0 0 412.417 3.287 50 30 HGEARN N#Cc1ccc(-n2cnc(-c3nnc(SCC(=O)NCc4ccccc4)o3)c2)cc1 ZINC000065132295 569182620 /nfs/dbraw/zinc/18/26/20/569182620.db2.gz HXISZFLFZXNFPB-UHFFFAOYSA-N 0 0 416.466 3.202 50 30 HGEARN COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000036627771 569212172 /nfs/dbraw/zinc/21/21/72/569212172.db2.gz ZNOIVKQPOJVWGR-UHFFFAOYSA-N 0 0 418.519 3.226 50 30 HGEARN CCOc1ccc(-n2c(C)cc(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)c2C)cc1 ZINC000007104327 569219735 /nfs/dbraw/zinc/21/97/35/569219735.db2.gz NZSPNKCWGNVGQQ-UHFFFAOYSA-N 0 0 404.470 3.421 50 30 HGEARN CCC1(CC)CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000170600919 569243102 /nfs/dbraw/zinc/24/31/02/569243102.db2.gz GHPLMNYFECLGOK-UHFFFAOYSA-N 0 0 417.575 3.388 50 30 HGEARN NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002543898 569288404 /nfs/dbraw/zinc/28/84/04/569288404.db2.gz ZOSTVSFBGHLYKK-UFWORHAWSA-N 0 0 412.696 3.489 50 30 HGEARN CO[C@](F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F ZINC000002191420 569293690 /nfs/dbraw/zinc/29/36/90/569293690.db2.gz UKEKDXCEMCJARX-OAHLLOKOSA-N 0 0 407.389 3.367 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C\c1ccccc1 ZINC000252609347 569298221 /nfs/dbraw/zinc/29/82/21/569298221.db2.gz HSDSVZHWSIYZTB-FAVHFINCSA-N 0 0 423.476 3.380 50 30 HGEARN Brc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000252614260 569300981 /nfs/dbraw/zinc/30/09/81/569300981.db2.gz JHXBWJYZBUQMER-UHFFFAOYSA-N 0 0 416.327 3.281 50 30 HGEARN CCOc1cc(C=NNC(N)=S)cc(Br)c1OC(=O)c1ccccc1 ZINC000252620772 569307547 /nfs/dbraw/zinc/30/75/47/569307547.db2.gz MLSFQQOORJYYIM-UHFFFAOYSA-N 0 0 422.304 3.234 50 30 HGEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1O ZINC000252643807 569318952 /nfs/dbraw/zinc/31/89/52/569318952.db2.gz ZXCCHHIRLYXLTK-UHFFFAOYSA-N 0 0 411.168 3.426 50 30 HGEARN COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2cc(Br)ccc2O)c1=O ZINC000002265725 569325719 /nfs/dbraw/zinc/32/57/19/569325719.db2.gz MNHADXMQFYMTMP-ODCIPOBUSA-N 0 0 413.231 3.237 50 30 HGEARN CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(C#N)cc1 ZINC000027726544 569391737 /nfs/dbraw/zinc/39/17/37/569391737.db2.gz PXCHJPGBVZHSJJ-UHFFFAOYSA-N 0 0 415.291 3.220 50 30 HGEARN COCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c1=O ZINC000002405585 569396042 /nfs/dbraw/zinc/39/60/42/569396042.db2.gz KOVBASCIJMYUFE-ZVHZXABRSA-N 0 0 412.453 3.131 50 30 HGEARN COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000002413647 569397183 /nfs/dbraw/zinc/39/71/83/569397183.db2.gz VCLNSPDFNVMGCF-LJQANCHMSA-N 0 0 408.483 3.277 50 30 HGEARN CCN(CC)S(=O)(=O)c1cc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1C ZINC000012633131 569402280 /nfs/dbraw/zinc/40/22/80/569402280.db2.gz JKUMALOQSFLIKA-MRXNPFEDSA-N 0 0 414.531 3.336 50 30 HGEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc([N+](=O)[O-])s1 ZINC000012949640 569405148 /nfs/dbraw/zinc/40/51/48/569405148.db2.gz QFRXEGQFKUAAFT-UHFFFAOYSA-N 0 0 422.488 3.159 50 30 HGEARN N#CCCN(C(=O)CS(=O)(=O)c1cccc(Br)c1)c1ccccc1 ZINC000328590491 569414989 /nfs/dbraw/zinc/41/49/89/569414989.db2.gz TYMQTXSPRLZDIW-UHFFFAOYSA-N 0 0 407.289 3.170 50 30 HGEARN C[C@H](NC(=O)CCCCNC(N)=O)c1ccc(Br)cc1OCCCO ZINC000328596462 569416106 /nfs/dbraw/zinc/41/61/06/569416106.db2.gz RIWHATLUFRDHCO-LBPRGKRZSA-N 0 0 416.316 3.480 50 30 HGEARN CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N ZINC000019851579 569431022 /nfs/dbraw/zinc/43/10/22/569431022.db2.gz RTTXJVRGSKNVCD-UHFFFAOYSA-N 0 0 414.874 3.342 50 30 HGEARN CC(C)OC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccsc2)c1C#N ZINC000019852915 569431115 /nfs/dbraw/zinc/43/11/15/569431115.db2.gz NOAUKCSMBFVAIK-UHFFFAOYSA-N 0 0 400.485 3.139 50 30 HGEARN Cc1nc(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(C#N)c(C)c1C ZINC000008529192 571074665 /nfs/dbraw/zinc/07/46/65/571074665.db2.gz GENQZUYQRFIVSQ-UHFFFAOYSA-N 0 0 405.545 3.300 50 30 HGEARN CCOc1ccc2nc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)sc2c1 ZINC000067350720 571081510 /nfs/dbraw/zinc/08/15/10/571081510.db2.gz VQQUPLXIEWZJFW-UHFFFAOYSA-N 0 0 410.484 3.146 50 30 HGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008818313 571121463 /nfs/dbraw/zinc/12/14/63/571121463.db2.gz GFBWSSKAYMIFBC-FQEVSTJZSA-N 0 0 420.421 3.470 50 30 HGEARN COCCn1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(C)c1 ZINC000039985695 571136625 /nfs/dbraw/zinc/13/66/25/571136625.db2.gz PPJQQQMEXFLQJW-IBGZPJMESA-N 0 0 424.526 3.304 50 30 HGEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1OC ZINC000008914720 571150493 /nfs/dbraw/zinc/15/04/93/571150493.db2.gz GIRMVAOQOWDHFH-IBGZPJMESA-N 0 0 415.442 3.220 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009187859 571235445 /nfs/dbraw/zinc/23/54/45/571235445.db2.gz PMZVSYXBDUJEDY-OVGZCAFISA-N 0 0 420.943 3.184 50 30 HGEARN CCOc1ccc(N(CCC#N)C(=O)CSc2nnnn2-c2ccccc2C)cc1 ZINC000009257760 571243774 /nfs/dbraw/zinc/24/37/74/571243774.db2.gz JZPYYYYZMRQOJL-UHFFFAOYSA-N 0 0 422.514 3.408 50 30 HGEARN C=CCN(C(=O)CSc1n[nH]c(=O)n1CCC)c1nc(-c2ccccc2)cs1 ZINC000009634544 571275067 /nfs/dbraw/zinc/27/50/67/571275067.db2.gz NFJZRMNVVXNYKW-UHFFFAOYSA-N 0 0 415.544 3.416 50 30 HGEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3nnnn32)c(OC)c1 ZINC000009660422 571277192 /nfs/dbraw/zinc/27/71/92/571277192.db2.gz LIWFLFZRSJIBHD-SZNDQCEHSA-N 0 0 403.442 3.106 50 30 HGEARN O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860278 571288692 /nfs/dbraw/zinc/28/86/92/571288692.db2.gz TUMXNZWZQGDYCU-JKSUJKDBSA-N 0 0 421.931 3.082 50 30 HGEARN C#CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1 ZINC000020891565 518329252 /nfs/dbraw/zinc/32/92/52/518329252.db2.gz PDPJJRCSHFMEFU-FQEVSTJZSA-N 0 0 419.510 3.374 50 30 HGEARN CC(=NNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)[nH]1)c1ccc(F)cc1 ZINC000020608319 518467393 /nfs/dbraw/zinc/46/73/93/518467393.db2.gz JKBUHEFQZHBNRE-SSDVNMTOSA-N 0 0 413.434 3.484 50 30 HGEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@@H]12 ZINC000049604877 518662071 /nfs/dbraw/zinc/66/20/71/518662071.db2.gz VOSKLAZEFVHLSS-FINVBEJZSA-N 0 0 412.530 3.352 50 30 biogenic HGEARN C=CCN(C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000031728831 518731352 /nfs/dbraw/zinc/73/13/52/518731352.db2.gz WLLGNQGFAKMQOJ-UHFFFAOYSA-N 0 0 423.332 3.289 50 30 HGEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N(C)Cc2ccc(N(C)C)cc2)cc1 ZINC000040121813 518742228 /nfs/dbraw/zinc/74/22/28/518742228.db2.gz FUDCLVFYILEJAQ-UHFFFAOYSA-N 0 0 416.547 3.223 50 30 HGEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(CC)[nH]1 ZINC000022543135 518776162 /nfs/dbraw/zinc/77/61/62/518776162.db2.gz RROJJZXAIMQCNL-UHFFFAOYSA-N 0 0 401.355 3.498 50 30 HGEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O ZINC000006849268 518790178 /nfs/dbraw/zinc/79/01/78/518790178.db2.gz WZGLWWRVLQXTAH-HSZRJFAPSA-N 0 0 423.538 3.219 50 30 HGEARN C=CCN([C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)S(=O)(=O)c1ccccc1 ZINC000036003916 518803755 /nfs/dbraw/zinc/80/37/55/518803755.db2.gz VDKRLWRHWLDQMK-MRXNPFEDSA-N 0 0 418.515 3.256 50 30 HGEARN CC(C)(C)OC(=O)N1CC[C@@]2(CCN(C(=O)/C=C\c3ccc(OCC#N)cc3)C2)C1 ZINC000222322780 518812165 /nfs/dbraw/zinc/81/21/65/518812165.db2.gz QEMNUPKPKLHBBR-FBQZBAQISA-N 0 0 411.502 3.462 50 30 HGEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C(=O)NC1=S ZINC000009323249 518824865 /nfs/dbraw/zinc/82/48/65/518824865.db2.gz RIKHTVHODFRGEG-CXUHLZMHSA-N 0 0 424.551 3.457 50 30 HGEARN C=CCNC(=O)CCN(c1ccc(OC)cc1)S(=O)(=O)c1cccc(Cl)c1 ZINC000032999827 518883693 /nfs/dbraw/zinc/88/36/93/518883693.db2.gz MMYXITXTBOKODM-UHFFFAOYSA-N 0 0 408.907 3.236 50 30 HGEARN C=CCNC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4C)c3[nH]2)C1 ZINC000049421415 518928874 /nfs/dbraw/zinc/92/88/74/518928874.db2.gz HHZJINYGMHRLPF-HNNXBMFYSA-N 0 0 408.527 3.479 50 30 HGEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000008197544 518964944 /nfs/dbraw/zinc/96/49/44/518964944.db2.gz FAJQECJDROUZDC-PBBNAPBQSA-N 0 0 400.529 3.292 50 30 HGEARN C=CCOc1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1 ZINC000031118287 519025995 /nfs/dbraw/zinc/02/59/95/519025995.db2.gz GOWYXPFKMUWQBI-UHFFFAOYSA-N 0 0 419.460 3.393 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccc(F)cc2)c1=O ZINC000034694183 519157808 /nfs/dbraw/zinc/15/78/08/519157808.db2.gz CXXMFRGUUBFNHD-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O ZINC000217938177 519393942 /nfs/dbraw/zinc/39/39/42/519393942.db2.gz HWMHUGIAPNCYKH-CQSZACIVSA-N 0 0 404.422 3.187 50 30 biogenic HGEARN CC(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000022358764 519838794 /nfs/dbraw/zinc/83/87/94/519838794.db2.gz KVSAKHUMYKICDF-UHFFFAOYSA-N 0 0 421.544 3.081 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 ZINC000033936485 520212273 /nfs/dbraw/zinc/21/22/73/520212273.db2.gz HMMWGANUGLDPOE-MZKGEVEHSA-N 0 0 403.500 3.314 50 30 HGEARN CCN(CCC#N)S(=O)(=O)c1c(Br)cc(F)cc1Br ZINC000078405227 520979042 /nfs/dbraw/zinc/97/90/42/520979042.db2.gz RZULHJLIGIYKJT-UHFFFAOYSA-N 0 0 414.094 3.275 50 30 HGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000086053407 521069505 /nfs/dbraw/zinc/06/95/05/521069505.db2.gz TUSNMUUTGKROKQ-HFJCDAHVSA-N 0 0 416.524 3.490 50 30 HGEARN CCOC(=O)c1nnn(N=Cc2ccc(Cl)cc2)c1OCC(=O)c1ccccc1 ZINC000033338126 521605593 /nfs/dbraw/zinc/60/55/93/521605593.db2.gz OGPFHXXLXRUWGX-UUYOSTAYSA-N 0 0 412.833 3.252 50 30 HGEARN COC(=O)c1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1 ZINC000020715018 522173640 /nfs/dbraw/zinc/17/36/40/522173640.db2.gz PYGAYZFSRXBYMG-FZKQIMNGSA-N 0 0 406.398 3.429 50 30 HGEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cccc(Br)c1 ZINC000049547036 522353188 /nfs/dbraw/zinc/35/31/88/522353188.db2.gz GPSADSKECIGGDQ-INIZCTEOSA-N 0 0 402.248 3.454 50 30 HGEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)cc(OC)c1OC ZINC000009303890 522920834 /nfs/dbraw/zinc/92/08/34/522920834.db2.gz ZFCVMCKZQPMIMN-FKIZINRSSA-N 0 0 422.441 3.313 50 30 HGEARN CN1CC(C#N)(C#N)[C@@]2(c3cccc4cccc(c34)C2=O)[C@@]12c1ccccc1NC2=O ZINC000085425687 523744445 /nfs/dbraw/zinc/74/44/45/523744445.db2.gz BCBDQVDEKGEUGP-DQEYMECFSA-N 0 0 404.429 3.100 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC ZINC000102877098 523789769 /nfs/dbraw/zinc/78/97/69/523789769.db2.gz YVPWJPLGGLAPTA-NHFXJNLRSA-N 0 0 411.454 3.080 50 30 HGEARN CN1c2ccsc2C(=O)/C(=C\N=[S@](C)(=O)c2ccc(Cl)cc2)S1(=O)=O ZINC000008648387 524036357 /nfs/dbraw/zinc/03/63/57/524036357.db2.gz PGPMMJUGSNAHBT-GPOLZQFCSA-N 0 0 416.933 3.362 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2ccncc2)cc1 ZINC000021152674 524377322 /nfs/dbraw/zinc/37/73/22/524377322.db2.gz BDTHFFSOZXBCNI-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(CCC#N)CC2)cc1 ZINC000021046878 524424458 /nfs/dbraw/zinc/42/44/58/524424458.db2.gz FBVFZDXKWKXBFR-UHFFFAOYSA-N 0 0 405.502 3.002 50 30 HGEARN C[C@H]1NC(=NC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)S[C@H]1C ZINC000067349800 525005258 /nfs/dbraw/zinc/00/52/58/525005258.db2.gz MHZSOBYOAIFVOQ-NEPJUHHUSA-N 0 0 408.549 3.002 50 30 HGEARN Cc1ccccc1-c1nnc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)s1 ZINC000013347310 525015874 /nfs/dbraw/zinc/01/58/74/525015874.db2.gz YUANSRPERMIYJK-UHFFFAOYSA-N 0 0 411.487 3.153 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccncc3)C2)cc1OC ZINC000018200857 525399120 /nfs/dbraw/zinc/39/91/20/525399120.db2.gz YKSYQIHFNVBFHD-QVKFZJNVSA-N 0 0 403.442 3.106 50 30 HGEARN Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)NCCN3CCOCC3)cc2oc1=O ZINC000020548071 525676018 /nfs/dbraw/zinc/67/60/18/525676018.db2.gz QULBQSFLJCLLBK-CQSZACIVSA-N 0 0 408.882 3.119 50 30 HGEARN C[C@@H](NC(=O)CCCCNC(N)=O)c1ccc(Br)cc1OCCCO ZINC000328596461 526235231 /nfs/dbraw/zinc/23/52/31/526235231.db2.gz RIWHATLUFRDHCO-GFCCVEGCSA-N 0 0 416.316 3.480 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000015890531 526606349 /nfs/dbraw/zinc/60/63/49/526606349.db2.gz ZKKLYLPCAPQSAP-FWRKBDRZSA-N 0 0 418.515 3.060 50 30 HGEARN O=C(COC1CCCCC1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000040140721 526923868 /nfs/dbraw/zinc/92/38/68/526923868.db2.gz HXDDULGWSNLSDV-UHFFFAOYSA-N 0 0 407.536 3.225 50 30 HGEARN O=C(COc1cccc2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034875440 526980007 /nfs/dbraw/zinc/98/00/07/526980007.db2.gz RUSCBUPLFJXOMH-UHFFFAOYSA-N 0 0 423.494 3.328 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000101062560 527086683 /nfs/dbraw/zinc/08/66/83/527086683.db2.gz ROTDEOFIMSDYSU-SXWSKBOKSA-N 0 0 403.188 3.067 50 30 HGEARN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c(O)c1)C1c3ccccc3C2c2ccccc21 ZINC000015228152 527110424 /nfs/dbraw/zinc/11/04/24/527110424.db2.gz LBBMUPKRLNLZOC-VFHOGBNHSA-N 0 0 410.429 3.324 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1(c2cccc(Cl)c2)CC1 ZINC000044598472 527369794 /nfs/dbraw/zinc/36/97/94/527369794.db2.gz SQJOTRQGCHGCQP-UHFFFAOYSA-N 0 0 417.918 3.481 50 30 HGEARN O=C(CN1CCC(NC(=O)c2ccccc2)CC1)Nc1nnc(-c2ccccc2)o1 ZINC000026911174 527523858 /nfs/dbraw/zinc/52/38/58/527523858.db2.gz OLJIHGKVANHJCD-UHFFFAOYSA-N 0 0 405.458 3.219 50 30 HGEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1C ZINC000032972433 527628183 /nfs/dbraw/zinc/62/81/83/527628183.db2.gz BPZMCEPQPIRMDR-UHFFFAOYSA-N 0 0 419.485 3.472 50 30 HGEARN O=C(C=CNCCNC=CC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000105913479 527653040 /nfs/dbraw/zinc/65/30/40/527653040.db2.gz WTRNMIPERTXCIO-CCAGOZQPSA-N 0 0 402.920 3.072 50 30 HGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000000716759 557068145 /nfs/dbraw/zinc/06/81/45/557068145.db2.gz FEDFBSILRHRBCN-QGZVFWFLSA-N 0 0 401.459 3.194 50 30 HGEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C(OCC)(OCC)C1(OCC)OCC ZINC000000721501 557070836 /nfs/dbraw/zinc/07/08/36/557070836.db2.gz NJINIZOEWLOVDD-UYAOXDASSA-N 0 0 405.491 3.395 50 30 HGEARN CC1=C(C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)C(C(=O)OC(C)C)=C(N)O1 ZINC000000989365 557133344 /nfs/dbraw/zinc/13/33/44/557133344.db2.gz NOPLVDXJYNQUSF-DEOSSOPVSA-N 0 0 418.449 3.186 50 30 HGEARN COc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001217077 557246424 /nfs/dbraw/zinc/24/64/24/557246424.db2.gz IVDPPASRKWHVQM-RQZCQDPDSA-N 0 0 403.685 3.424 50 30 HGEARN C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OC)c(OC)c1 ZINC000002977161 557433504 /nfs/dbraw/zinc/43/35/04/557433504.db2.gz WMSHBGPYODWFMF-AFUMVMLFSA-N 0 0 408.458 3.364 50 30 HGEARN Cc1cc(C)nc(/N=C(\NS(=O)(=O)c2ccccc2)N2CCc3ccccc3C2)n1 ZINC000004013136 557505014 /nfs/dbraw/zinc/50/50/14/557505014.db2.gz PYACKXZDAIPVBZ-UHFFFAOYSA-N 0 0 421.526 3.118 50 30 HGEARN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O ZINC000004199406 557528106 /nfs/dbraw/zinc/52/81/06/557528106.db2.gz YLCRGWSMPLZJLB-PXLXIMEGSA-N 0 0 411.510 3.012 50 30 HGEARN COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)c(OC)c1 ZINC000004199572 557528140 /nfs/dbraw/zinc/52/81/40/557528140.db2.gz UWPDDURSWAZRTH-SXHCYDPGSA-N 0 0 412.427 3.206 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000004312098 557539386 /nfs/dbraw/zinc/53/93/86/557539386.db2.gz BVOKPICTOWQISB-QGZVFWFLSA-N 0 0 416.271 3.410 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000004312258 557539663 /nfs/dbraw/zinc/53/96/63/557539663.db2.gz ACMUHDOHKLSYBI-UWJYYQICSA-N 0 0 423.465 3.461 50 30 HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000004476359 557557244 /nfs/dbraw/zinc/55/72/44/557557244.db2.gz LVJVKQGMDAORCP-HNNXBMFYSA-N 0 0 411.376 3.186 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000005446491 557654217 /nfs/dbraw/zinc/65/42/17/557654217.db2.gz MDZTYQVVLKDHQP-CQSZACIVSA-N 0 0 403.188 3.223 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000006238893 557695484 /nfs/dbraw/zinc/69/54/84/557695484.db2.gz PYOPWMOZDXPCQK-FQEVSTJZSA-N 0 0 411.454 3.319 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002702458 557742690 /nfs/dbraw/zinc/74/26/90/557742690.db2.gz GTUVXLSODPIFAX-AEFFLSMTSA-N 0 0 414.483 3.380 50 30 HGEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1O ZINC000008435118 557788834 /nfs/dbraw/zinc/78/88/34/557788834.db2.gz ZXCCHHIRLYXLTK-FRKPEAEDSA-N 0 0 411.168 3.426 50 30 HGEARN COc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1 ZINC000008435483 557788929 /nfs/dbraw/zinc/78/89/29/557788929.db2.gz FLHJFTHADQHQNI-OEAKJJBVSA-N 0 0 423.452 3.046 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000009243974 557832380 /nfs/dbraw/zinc/83/23/80/557832380.db2.gz UJMPFAXNPCDYPE-HNAYVOBHSA-N 0 0 408.410 3.352 50 30 HGEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000009296114 557834989 /nfs/dbraw/zinc/83/49/89/557834989.db2.gz JPPZCXRHXUFWKL-BOPFTXTBSA-N 0 0 423.446 3.277 50 30 HGEARN COc1ccccc1N1C(=O)C[C@@H](SC(=N)NN=C(C)c2ccc(F)cc2)C1=O ZINC000019790753 558282535 /nfs/dbraw/zinc/28/25/35/558282535.db2.gz UHASGACHYKACSK-UXHMZNKVSA-N 0 0 414.462 3.148 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)c(C)s1 ZINC000019931985 558310483 /nfs/dbraw/zinc/31/04/83/558310483.db2.gz ZMAZWQSSUYXVAW-OAQYLSRUSA-N 0 0 416.543 3.030 50 30 HGEARN CCCCN1C(=O)[C@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(C(C)=O)=C1C ZINC000012419977 558403517 /nfs/dbraw/zinc/40/35/17/558403517.db2.gz FWRNYUPDSNHQBQ-IBGZPJMESA-N 0 0 412.408 3.231 50 30 HGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C[C@H](C)O1 ZINC000012602674 558438510 /nfs/dbraw/zinc/43/85/10/558438510.db2.gz JMTMILMEJLDPET-ZIFCJYIRSA-N 0 0 415.497 3.167 50 30 HGEARN Cc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)CCN3S(C)(=O)=O)CS1 ZINC000012632312 558442326 /nfs/dbraw/zinc/44/23/26/558442326.db2.gz ZVDROFICVIZBTP-UHFFFAOYSA-N 0 0 414.556 3.354 50 30 HGEARN Cc1nnc(=O)[nH]c1NN=Cc1ccccc1OCc1ccc(Br)cc1 ZINC000004422690 558536873 /nfs/dbraw/zinc/53/68/73/558536873.db2.gz HSSDDRYDLRLLLB-KEBDBYFISA-N 0 0 414.263 3.261 50 30 HGEARN COc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C2=O ZINC000004478787 558601480 /nfs/dbraw/zinc/60/14/80/558601480.db2.gz NFUIEMPCBAMWRG-NDENLUEZSA-N 0 0 411.410 3.151 50 30 HGEARN C=CCNC(=S)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000004543767 558664089 /nfs/dbraw/zinc/66/40/89/558664089.db2.gz KOAHDRRWFHVFKR-CIAFOILYSA-N 0 0 400.460 3.166 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)C1CC1 ZINC000015894403 558761080 /nfs/dbraw/zinc/76/10/80/558761080.db2.gz QDFKUIGHNAKBKK-BCJLPTRNSA-N 0 0 405.328 3.005 50 30 HGEARN CC(C)(C)n1cc(C#N)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)n1 ZINC000072308006 558768251 /nfs/dbraw/zinc/76/82/51/558768251.db2.gz PPOMKOPBYFRYSY-UHFFFAOYSA-N 0 0 415.444 3.279 50 30 HGEARN CN(CC(=O)Nc1cccc(C#N)c1)C(=O)c1ccc2c(c1)nnn2C1CCCC1 ZINC000032983437 558804500 /nfs/dbraw/zinc/80/45/00/558804500.db2.gz IKHVEIXEEYARLM-UHFFFAOYSA-N 0 0 402.458 3.129 50 30 HGEARN COC(=O)c1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000017093899 558822277 /nfs/dbraw/zinc/82/22/77/558822277.db2.gz UYVAKVKYMYIMRA-HZHRSRAPSA-N 0 0 424.478 3.365 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000013555134 558843395 /nfs/dbraw/zinc/84/33/95/558843395.db2.gz VAALHCITPYDXEV-OVGZCAFISA-N 0 0 420.943 3.184 50 30 HGEARN COc1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N(C)C ZINC000013693845 558854921 /nfs/dbraw/zinc/85/49/21/558854921.db2.gz PWGADRYZIRDMCN-UHFFFAOYSA-N 0 0 412.471 3.084 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)OCc3ccc(OC(F)F)c(OC)c3)cc2C1=O ZINC000023021123 558865050 /nfs/dbraw/zinc/86/50/50/558865050.db2.gz IXJJVZSTIMOXHV-UHFFFAOYSA-N 0 0 417.364 3.436 50 30 HGEARN COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O ZINC000004694744 558900832 /nfs/dbraw/zinc/90/08/32/558900832.db2.gz IWWCSLXLVWDZPW-VCHYOVAHSA-N 0 0 408.435 3.347 50 30 HGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccccc2)C2CC2)CC1 ZINC000011217251 558992331 /nfs/dbraw/zinc/99/23/31/558992331.db2.gz JYIVKGIUSVEEGI-JOCHJYFZSA-N 0 0 423.538 3.226 50 30 HGEARN CCCCCCCC(=O)C(=O)NC[C@H](c1ccc(OC)c(OC)c1)N1CCOCC1 ZINC000097977103 558998979 /nfs/dbraw/zinc/99/89/79/558998979.db2.gz DGDMLJNOOBUPDQ-LJQANCHMSA-N 0 0 420.550 3.123 50 30 HGEARN COC(=O)c1sc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000004736781 559036557 /nfs/dbraw/zinc/03/65/57/559036557.db2.gz CYOUDQXRKYUGEM-UHFFFAOYSA-N 0 0 414.443 3.476 50 30 HGEARN CN1CC(C#N)(C#N)[C@]2(c3cccc4cccc(c34)C2=O)[C@@]12c1ccccc1NC2=O ZINC000085425686 559057006 /nfs/dbraw/zinc/05/70/06/559057006.db2.gz BCBDQVDEKGEUGP-RPBOFIJWSA-N 0 0 404.429 3.100 50 30 HGEARN N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000016037607 559072994 /nfs/dbraw/zinc/07/29/94/559072994.db2.gz WZEFSYSPFBJGMB-HEONYAPXSA-N 0 0 403.482 3.083 50 30 HGEARN COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)[C@@]2(C#N)C(=N)OC(=N)[C@]12C#N ZINC000144267179 559087302 /nfs/dbraw/zinc/08/73/02/559087302.db2.gz SCHPPGPABPIECI-UDKICSLYSA-N 0 0 401.426 3.094 50 30 HGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000014182972 559154999 /nfs/dbraw/zinc/15/49/99/559154999.db2.gz NYGFOWAEMZDXST-LBPRGKRZSA-N 0 0 421.519 3.143 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(F)cc2)cc1 ZINC000100129483 559162276 /nfs/dbraw/zinc/16/22/76/559162276.db2.gz WWRMUWBHFMPIIJ-KDOFPFPSSA-N 0 0 408.429 3.310 50 30 HGEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000004973852 559221403 /nfs/dbraw/zinc/22/14/03/559221403.db2.gz FGRKODYQSHCAPA-KRWDZBQOSA-N 0 0 413.301 3.000 50 30 HGEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccccc1 ZINC000004996770 559226043 /nfs/dbraw/zinc/22/60/43/559226043.db2.gz DVKLDIQUNJNDTF-JEBJBBSMSA-N 0 0 411.483 3.453 50 30 HGEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1 ZINC000005111401 559247011 /nfs/dbraw/zinc/24/70/11/559247011.db2.gz XCGBWDNMHQNQHR-SZXQPVLSSA-N 0 0 411.465 3.371 50 30 HGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859765 559263258 /nfs/dbraw/zinc/26/32/58/559263258.db2.gz ZSOKDWYIURQQIR-CJGMICOPSA-N 0 0 402.497 3.376 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000000627466 560178515 /nfs/dbraw/zinc/17/85/15/560178515.db2.gz QGTAUUCNYSAFKW-MRXNPFEDSA-N 0 0 422.275 3.304 50 30 biogenic,in-vitro HGEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl ZINC000001099690 560728045 /nfs/dbraw/zinc/72/80/45/560728045.db2.gz GVRAZNGBGLNKKG-UHFFFAOYSA-N 0 0 413.330 3.389 50 30 HGEARN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100874415 560761455 /nfs/dbraw/zinc/76/14/55/560761455.db2.gz CHIBSZAWDINDEW-VZCXRCSSSA-N 0 0 419.503 3.019 50 30 HGEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100874206 560761461 /nfs/dbraw/zinc/76/14/61/560761461.db2.gz CMXPBVKBJKOAFH-DQRAZIAOSA-N 0 0 412.467 3.434 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000018145701 560779993 /nfs/dbraw/zinc/77/99/93/560779993.db2.gz PAOQQJUASGUSML-YOEHRIQHSA-N 0 0 414.439 3.414 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccsc3)C2)cc1OC ZINC000018198933 560783677 /nfs/dbraw/zinc/78/36/77/560783677.db2.gz IFKOEBAISLHHGJ-BFUOFWGJSA-N 0 0 423.498 3.355 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300811 560791214 /nfs/dbraw/zinc/79/12/14/560791214.db2.gz VAALHCITPYDXEV-JROKQLJMSA-N 0 0 420.943 3.184 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102430037 560810873 /nfs/dbraw/zinc/81/08/73/560810873.db2.gz CKSHKRADOIPSDX-LFVOPCPISA-N 0 0 417.421 3.120 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000102487485 560811894 /nfs/dbraw/zinc/81/18/94/560811894.db2.gz BEEDLDNFHQNDQD-HVESIFNPSA-N 0 0 408.435 3.484 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)c(C)c1 ZINC000102488755 560811909 /nfs/dbraw/zinc/81/19/09/560811909.db2.gz ORKLHTJWZYYNHX-JBCNATCCSA-N 0 0 424.497 3.083 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000102487025 560811911 /nfs/dbraw/zinc/81/19/11/560811911.db2.gz ULNZTMCNQLXCLG-CEKHLOFYSA-N 0 0 411.429 3.435 50 30 HGEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000102743857 560823805 /nfs/dbraw/zinc/82/38/05/560823805.db2.gz APJLTKOVFQAPDW-MRJHHRETSA-N 0 0 422.529 3.200 50 30 HGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000102740525 560824957 /nfs/dbraw/zinc/82/49/57/560824957.db2.gz FQDMWIVZOCZAGB-WOOAAIBNSA-N 0 0 406.417 3.183 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102804957 560826922 /nfs/dbraw/zinc/82/69/22/560826922.db2.gz DVOBLRIXOUQFDM-NHFXJNLRSA-N 0 0 411.454 3.162 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000102805658 560827282 /nfs/dbraw/zinc/82/72/82/560827282.db2.gz SANGNKNOWHRHGC-NHFXJNLRSA-N 0 0 411.454 3.162 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000102799610 560828305 /nfs/dbraw/zinc/82/83/05/560828305.db2.gz GTPAYQIBOBTOON-HVESIFNPSA-N 0 0 416.271 3.253 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000102801226 560828618 /nfs/dbraw/zinc/82/86/18/560828618.db2.gz QACOLBPSUBAUKV-BJMTZXNMSA-N 0 0 423.465 3.305 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000102883273 560833989 /nfs/dbraw/zinc/83/39/89/560833989.db2.gz AKPBNHBFDKHURW-NHFXJNLRSA-N 0 0 412.486 3.360 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102928300 560834569 /nfs/dbraw/zinc/83/45/69/560834569.db2.gz ARBSCXNVWJZPKW-WOOAAIBNSA-N 0 0 410.426 3.361 50 30 HGEARN CCOc1ccccc1CN(C[C@H](C)O)C(=O)/C=C\c1ccc(OCC#N)c(OC)c1 ZINC000103417896 560842090 /nfs/dbraw/zinc/84/20/90/560842090.db2.gz PYEKUAKUSDXDLO-ANGAQGJPSA-N 0 0 424.497 3.419 50 30 HGEARN CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1 ZINC000104302856 560850246 /nfs/dbraw/zinc/85/02/46/560850246.db2.gz BSYIEIDWFXQYOX-GFMRDNFCSA-N 0 0 408.483 3.300 50 30 HGEARN N#CC1(c2ccccc2)CCN(C(=O)c2coc(NC(=O)c3ccncc3)n2)CC1 ZINC000211072877 560894299 /nfs/dbraw/zinc/89/42/99/560894299.db2.gz HYGMOYKRALMQAU-UHFFFAOYSA-N 0 0 401.426 3.019 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(F)c2)NCc2cccnc2)c1 ZINC000046127962 568428915 /nfs/dbraw/zinc/42/89/15/568428915.db2.gz DBYNARFTGCOKMS-UHFFFAOYSA-N 0 0 406.417 3.405 50 30 HGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccccc2OC)c1 ZINC000046131071 568429286 /nfs/dbraw/zinc/42/92/86/568429286.db2.gz UZWQLWCGKNUVTK-MRXNPFEDSA-N 0 0 413.474 3.089 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@@H]1CCCO1 ZINC000046131075 568429320 /nfs/dbraw/zinc/42/93/20/568429320.db2.gz RLZJYTCHOYOEFV-SFHVURJKSA-N 0 0 410.474 3.031 50 30 HGEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)cc2)cc1OC ZINC000046132028 568429532 /nfs/dbraw/zinc/42/95/32/568429532.db2.gz QAKPDUICWYAJGO-QGZVFWFLSA-N 0 0 401.438 3.220 50 30 HGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)cc2)c1 ZINC000046132118 568429534 /nfs/dbraw/zinc/42/95/34/568429534.db2.gz PCJYDHWUUVMTHP-KRWDZBQOSA-N 0 0 401.438 3.220 50 30 HGEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2C)c1 ZINC000046133562 568429658 /nfs/dbraw/zinc/42/96/58/568429658.db2.gz OXPNUZHEYHMWQN-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2C)cc1C ZINC000046134611 568429973 /nfs/dbraw/zinc/42/99/73/568429973.db2.gz VMEJWOSOXQLXBF-UHFFFAOYSA-N 0 0 408.546 3.450 50 30 HGEARN COc1cc(NC(=NC(=O)c2cccc(F)c2)NC[C@@H]2CCCO2)cc(OC)c1 ZINC000046132464 568430135 /nfs/dbraw/zinc/43/01/35/568430135.db2.gz KNPQXSDLOJNIOF-KRWDZBQOSA-N 0 0 401.438 3.220 50 30 HGEARN CC(C)c1cccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)c1 ZINC000046140729 568430198 /nfs/dbraw/zinc/43/01/98/568430198.db2.gz CNBQBSNNMYZCKP-UHFFFAOYSA-N 0 0 412.509 3.479 50 30 HGEARN CC(C)(C)c1ccc(C(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1 ZINC000048288601 568434780 /nfs/dbraw/zinc/43/47/80/568434780.db2.gz FXVATZGMQYCFAT-UHFFFAOYSA-N 0 0 406.486 3.253 50 30 HGEARN NC(=NOCC(=O)Nc1ccc(F)c(Cl)c1)c1ccnc(N2CCCCC2)c1 ZINC000048373877 568442194 /nfs/dbraw/zinc/44/21/94/568442194.db2.gz MFQDHVAXMKHQCF-UHFFFAOYSA-N 0 0 405.861 3.140 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000000795069 568480946 /nfs/dbraw/zinc/48/09/46/568480946.db2.gz BUYQAEINGYVCSH-AUUYWEPGSA-N 0 0 413.426 3.141 50 30 HGEARN Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)cn1 ZINC000095998497 568679576 /nfs/dbraw/zinc/67/95/76/568679576.db2.gz GYODFKFVDQIYJH-NRFANRHFSA-N 0 0 401.470 3.029 50 30 HGEARN COc1ccc([C@@H]2Nc3nonc3N=C3CC(C)(C)CC(=O)C32)c(OC)c1OC ZINC000012388919 568683361 /nfs/dbraw/zinc/68/33/61/568683361.db2.gz IPSQTKOMRVCEHG-HNNXBMFYSA-N 0 0 400.435 3.317 50 30 HGEARN CCCCCCC[C@@]1(C)NC(=O)N(C[C@H](O)COc2cccc(C(C)=O)c2)C1=O ZINC000096018748 568685750 /nfs/dbraw/zinc/68/57/50/568685750.db2.gz DVCHDWXRKOHMDV-PGRDOPGGSA-N 0 0 404.507 3.300 50 30 HGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NC3CCCCCC3)cc2)c(=O)c1C#N ZINC000021354450 568687962 /nfs/dbraw/zinc/68/79/62/568687962.db2.gz JYOFLFNNGASDAP-UHFFFAOYSA-N 0 0 420.513 3.428 50 30 HGEARN COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000000849309 568710747 /nfs/dbraw/zinc/71/07/47/568710747.db2.gz XNPAVFLFDBBLRK-HZSHHLKBSA-N 0 0 415.446 3.202 50 30 HGEARN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCCCCCC2)c1=O ZINC000014999517 568726509 /nfs/dbraw/zinc/72/65/09/568726509.db2.gz IVOSYHGMFJLLCV-UHFFFAOYSA-N 0 0 411.502 3.120 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(F)cc1 ZINC000239203158 568728287 /nfs/dbraw/zinc/72/82/87/568728287.db2.gz RVGWJOXGNATDKJ-OYYNGEPBSA-N 0 0 415.461 3.390 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nc(CCNC(=O)C4CC4)cs3)C2)cc1 ZINC000096373192 568740648 /nfs/dbraw/zinc/74/06/48/568740648.db2.gz HXUNMRGNWVBELS-GOSISDBHSA-N 0 0 408.527 3.103 50 30 HGEARN N#Cc1ccc(CN2CCN(C(=O)c3cc(Br)ccc3F)CC2)cc1 ZINC000025314142 568763568 /nfs/dbraw/zinc/76/35/68/568763568.db2.gz HOQCPWWLSYMMTC-UHFFFAOYSA-N 0 0 402.267 3.418 50 30 HGEARN C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 ZINC000225610547 568775851 /nfs/dbraw/zinc/77/58/51/568775851.db2.gz GKVMQVFPCGIAIV-KRWDZBQOSA-N 0 0 417.538 3.352 50 30 HGEARN CO[C@@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@@]1(C)[C@H](C(=O)COC(C)=O)CC[C@@H]13 ZINC000257349026 568817772 /nfs/dbraw/zinc/81/77/72/568817772.db2.gz KYCSMXZCYIJRPH-MLMLSXOHSA-N 0 0 416.514 3.372 50 30 HGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000005898139 568828589 /nfs/dbraw/zinc/82/85/89/568828589.db2.gz XGATZOXRWBENCD-UKWGHVSLSA-N 0 0 414.410 3.271 50 30 biogenic HGEARN C=CCN(CC=C)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000005937222 568830534 /nfs/dbraw/zinc/83/05/34/568830534.db2.gz WLVBXOXZHKWSFU-UHFFFAOYSA-N 0 0 414.527 3.400 50 30 HGEARN C=CCNC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000012509489 568840091 /nfs/dbraw/zinc/84/00/91/568840091.db2.gz SBUQVCFWBGXGIF-HNNXBMFYSA-N 0 0 400.500 3.099 50 30 HGEARN O=C(CCn1ccc2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012550660 568853216 /nfs/dbraw/zinc/85/32/16/568853216.db2.gz VJCLFHLGIGHTPS-UHFFFAOYSA-N 0 0 410.499 3.141 50 30 HGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)sc2C1 ZINC000003320184 568878282 /nfs/dbraw/zinc/87/82/82/568878282.db2.gz MYMJFAJBIJGBIH-ZDUSSCGKSA-N 0 0 414.531 3.328 50 30 HGEARN C=C(C)CN(CC)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 ZINC000003376701 568891530 /nfs/dbraw/zinc/89/15/30/568891530.db2.gz IICINIGKBBXMTM-UHFFFAOYSA-N 0 0 418.515 3.299 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(C3CC3)c2c1=O ZINC000003452161 568905998 /nfs/dbraw/zinc/90/59/98/568905998.db2.gz SUULNUGGCTXLRN-TZMCWYRMSA-N 0 0 419.572 3.297 50 30 HGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001252552 568909023 /nfs/dbraw/zinc/90/90/23/568909023.db2.gz GGLYQYJYSXZZGZ-LJQANCHMSA-N 0 0 411.410 3.067 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1 ZINC000003490984 568909317 /nfs/dbraw/zinc/90/93/17/568909317.db2.gz OJHRCJKLPJCTQZ-OAHLLOKOSA-N 0 0 413.459 3.004 50 30 HGEARN C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000031310033 568922750 /nfs/dbraw/zinc/92/27/50/568922750.db2.gz NIDURXANQFHNCZ-AWEZNQCLSA-N 0 0 403.408 3.121 50 30 HGEARN COCc1cc(C)nc(N=NCc2cc3c(cc2Br)OCO3)c1C#N ZINC000004181555 568949370 /nfs/dbraw/zinc/94/93/70/568949370.db2.gz XAWOWEQBMMAWJG-IFRROFPPSA-N 0 0 403.236 3.345 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]4CCCC[C@@H]43)CC2)cc1 ZINC000015612113 568954417 /nfs/dbraw/zinc/95/44/17/568954417.db2.gz ANRZNRQCKSSWKP-RXVVDRJESA-N 0 0 415.559 3.140 50 30 HGEARN CCn1c2ccc(C(=O)Nc3cccc(C#Cc4ccccc4)c3)cc2[nH]c(=O)c1=O ZINC000012779319 568956509 /nfs/dbraw/zinc/95/65/09/568956509.db2.gz IAARKUTWZFGNPF-UHFFFAOYSA-N 0 0 409.445 3.362 50 30 HGEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1cccnc1 ZINC000004292292 568963540 /nfs/dbraw/zinc/96/35/40/568963540.db2.gz NKKSRLCWAXJGAR-MRXNPFEDSA-N 0 0 412.515 3.474 50 30 HGEARN C=CCC(O)(CC=C)[C@H](CCSC)NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004691556 568963856 /nfs/dbraw/zinc/96/38/56/568963856.db2.gz JVGCSTMBPROMBA-INIZCTEOSA-N 0 0 423.560 3.204 50 30 HGEARN C=CCOC(=O)CSc1nc2c(n1C(=O)c1ccc(OC)cc1F)CCCC2 ZINC000005401868 568965213 /nfs/dbraw/zinc/96/52/13/568965213.db2.gz LKKAYLLLQDVOEN-UHFFFAOYSA-N 0 0 404.463 3.419 50 30 HGEARN C=CCNC(SCc1ccc(Cl)c(Cl)c1)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000006056729 568966772 /nfs/dbraw/zinc/96/67/72/568966772.db2.gz ZZTHDOKKHDFKTC-UHFFFAOYSA-N 0 0 414.314 3.264 50 30 HGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 ZINC000104325867 568969168 /nfs/dbraw/zinc/96/91/68/568969168.db2.gz HJEAZVOAINABIR-UTKZUKDTSA-N 0 0 424.545 3.304 50 30 HGEARN N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCC2 ZINC000012807444 568980043 /nfs/dbraw/zinc/98/00/43/568980043.db2.gz PUNWIBCADGDUJO-UHFFFAOYSA-N 0 0 401.513 3.145 50 30 HGEARN C=CCOC(=O)c1sc(NC(=O)CN(C)Cc2ccco2)c(C(=O)OCC)c1C ZINC000008197469 568982311 /nfs/dbraw/zinc/98/23/11/568982311.db2.gz YXUYZWXYXOGBAZ-UHFFFAOYSA-N 0 0 420.487 3.240 50 30 HGEARN Cc1c(NC(=O)CSc2nc(C)cc(C)c2C#N)c(=O)n(-c2ccccc2)n1C ZINC000001465363 568990510 /nfs/dbraw/zinc/99/05/10/568990510.db2.gz YDFZWVBGTZUAHX-UHFFFAOYSA-N 0 0 407.499 3.099 50 30 HGEARN C=CCN1C(=O)[C@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000012447620 568994866 /nfs/dbraw/zinc/99/48/66/568994866.db2.gz JAWLGPNTMAOTRP-FQEVSTJZSA-N 0 0 401.388 3.458 50 30 HGEARN C[C@@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000006103327 569002648 /nfs/dbraw/zinc/00/26/48/569002648.db2.gz JVGKPOFKODNCTH-OAHLLOKOSA-N 0 0 401.422 3.012 50 30 HGEARN C#CCN(C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(C2CC2)C1=O)C1CCCCC1 ZINC000014956942 569004009 /nfs/dbraw/zinc/00/40/09/569004009.db2.gz YMEQZZDWSZXNAL-VWLOTQADSA-N 0 0 406.526 3.339 50 30 HGEARN COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)c1 ZINC000014964334 569004142 /nfs/dbraw/zinc/00/41/42/569004142.db2.gz LECNNSRQXIMEKR-NRFANRHFSA-N 0 0 404.510 3.382 50 30 HGEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1OC ZINC000016732156 569005412 /nfs/dbraw/zinc/00/54/12/569005412.db2.gz MYHMFERRJAMTRW-CPNJWEJPSA-N 0 0 405.479 3.248 50 30 HGEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O ZINC000016903581 569005463 /nfs/dbraw/zinc/00/54/63/569005463.db2.gz TUNNGAUCFZHTNT-MOPGFXCFSA-N 0 0 405.498 3.287 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cccnc1 ZINC000001067974 569006264 /nfs/dbraw/zinc/00/62/64/569006264.db2.gz JIQFYULFBZYEGR-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1 ZINC000001004085 569006274 /nfs/dbraw/zinc/00/62/74/569006274.db2.gz DESXZRKNIKQJEE-UHFFFAOYSA-N 0 0 416.499 3.075 50 30 HGEARN C=CCN1C(=O)/C(=C/c2cc(I)ccc2O)SC1=S ZINC000001199732 569006402 /nfs/dbraw/zinc/00/64/02/569006402.db2.gz CUNMPQGVXLRUBW-XFFZJAGNSA-N 0 0 403.266 3.384 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000015890529 569019932 /nfs/dbraw/zinc/01/99/32/569019932.db2.gz ZKKLYLPCAPQSAP-XCJAOTHZSA-N 0 0 418.515 3.060 50 30 HGEARN O=C(CCc1cc2ccccc2o1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012946575 569029147 /nfs/dbraw/zinc/02/91/47/569029147.db2.gz KJDRZFSHYHFPET-UHFFFAOYSA-N 0 0 411.483 3.475 50 30 HGEARN O=C(/C=C/c1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012747881 569040262 /nfs/dbraw/zinc/04/02/62/569040262.db2.gz KICHQNWLJLIWQJ-JXMROGBWSA-N 0 0 423.437 3.205 50 30 HGEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1 ZINC000012978949 569042649 /nfs/dbraw/zinc/04/26/49/569042649.db2.gz DZFPYPWNQSERBV-UHFFFAOYSA-N 0 0 412.389 3.254 50 30 HGEARN Cc1cc(NC(=O)[C@H](C)SCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)no1 ZINC000006361493 569045907 /nfs/dbraw/zinc/04/59/07/569045907.db2.gz JYQMYGBGOGYFRQ-STQMWFEESA-N 0 0 416.459 3.135 50 30 HGEARN COc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1 ZINC000035672599 569048541 /nfs/dbraw/zinc/04/85/41/569048541.db2.gz BTXPVFJBSUAPAA-HXUWFJFHSA-N 0 0 405.458 3.102 50 30 HGEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCSCC4)CC3)c2c1 ZINC000064473941 569063588 /nfs/dbraw/zinc/06/35/88/569063588.db2.gz QQXRJEACCQXUPX-UHFFFAOYSA-N 0 0 410.543 3.297 50 30 HGEARN N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000006648633 569080971 /nfs/dbraw/zinc/08/09/71/569080971.db2.gz NCDOWSZWBIKUNR-UHFFFAOYSA-N 0 0 413.499 3.140 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000006659012 569083649 /nfs/dbraw/zinc/08/36/49/569083649.db2.gz DEMBQTKLTYBNIW-NMQZXRHPSA-N 0 0 410.536 3.398 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)C1CC1 ZINC000006659885 569084038 /nfs/dbraw/zinc/08/40/38/569084038.db2.gz GXMFRAZHCGXZPL-YOSPKHMWSA-N 0 0 405.328 3.005 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006813544 569136972 /nfs/dbraw/zinc/13/69/72/569136972.db2.gz BNUYNRZNRNCNKN-YOEHRIQHSA-N 0 0 414.439 3.414 50 30 HGEARN Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1 ZINC000006928397 569183847 /nfs/dbraw/zinc/18/38/47/569183847.db2.gz IIJYJSYRXNNUEJ-HNNXBMFYSA-N 0 0 411.845 3.055 50 30 HGEARN COc1ccc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)cc1 ZINC000065255457 569207703 /nfs/dbraw/zinc/20/77/03/569207703.db2.gz FZSKXMLJRMXXIP-UHFFFAOYSA-N 0 0 420.450 3.424 50 30 HGEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000007267775 569230980 /nfs/dbraw/zinc/23/09/80/569230980.db2.gz JBVCHMDXDQXCSA-ZDUSSCGKSA-N 0 0 404.392 3.475 50 30 HGEARN C[C@@H](OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1C#N ZINC000007433735 569238813 /nfs/dbraw/zinc/23/88/13/569238813.db2.gz LZHHHBKPZPGGHJ-LJQCHSNASA-N 0 0 423.513 3.151 50 30 HGEARN CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C)C2)(C(=O)OC)C(F)(F)F ZINC000002191730 569293770 /nfs/dbraw/zinc/29/37/70/569293770.db2.gz XJBHKFGDYYYTGN-JDNHERCYSA-N 0 0 403.426 3.114 50 30 HGEARN CCOC(=O)c1c(C)sc(C=NNC(N)=S)c1NC(=O)c1ccc(Cl)cc1 ZINC000252601052 569296921 /nfs/dbraw/zinc/29/69/21/569296921.db2.gz DXEUPFOSCRLQPF-UHFFFAOYSA-N 0 0 424.935 3.306 50 30 HGEARN CCCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc21 ZINC000002240699 569323666 /nfs/dbraw/zinc/32/36/66/569323666.db2.gz GYAPCHBDYLJGBM-VULFUBBASA-N 0 0 401.474 3.364 50 30 HGEARN C=CCNC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc21 ZINC000002290337 569369007 /nfs/dbraw/zinc/36/90/07/569369007.db2.gz MYTQPWNCICUOHW-UHFFFAOYSA-N 0 0 403.442 3.089 50 30 HGEARN CCOc1ccc(N(C(C)=O)C2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000027570441 569374118 /nfs/dbraw/zinc/37/41/18/569374118.db2.gz FRYATSYXFQETCE-UHFFFAOYSA-N 0 0 420.465 3.061 50 30 HGEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl ZINC000253531557 569382741 /nfs/dbraw/zinc/38/27/41/569382741.db2.gz OAEMTPMHNIKXDT-YOBGTAOJSA-N 0 0 412.881 3.479 50 30 HGEARN CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009615010 569393805 /nfs/dbraw/zinc/39/38/05/569393805.db2.gz OPXMRVDSSHYVBZ-UHFFFAOYSA-N 0 0 405.483 3.326 50 30 HGEARN COc1ccc(CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)c(OC)c1OC ZINC000012795899 569403549 /nfs/dbraw/zinc/40/35/49/569403549.db2.gz MSZUKBVLRUBVCZ-UHFFFAOYSA-N 0 0 403.866 3.308 50 30 HGEARN COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000013005875 569406302 /nfs/dbraw/zinc/40/63/02/569406302.db2.gz SZDJPNKOPCTJIN-QGZVFWFLSA-N 0 0 419.359 3.252 50 30 HGEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 ZINC000013118164 569409469 /nfs/dbraw/zinc/40/94/69/569409469.db2.gz KNPXTNYKJNPNTR-SLNYWTKHSA-N 0 0 413.455 3.014 50 30 HGEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(C(F)(F)F)nn32)c(OC)c1OC ZINC000013123484 569409473 /nfs/dbraw/zinc/40/94/73/569409473.db2.gz HFIUIKOQFRUREE-AWEZNQCLSA-N 0 0 424.379 3.345 50 30 HGEARN CCC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000070681113 569413232 /nfs/dbraw/zinc/41/32/32/569413232.db2.gz VGZRXZORRFZAKE-YXUNAXOOSA-N 0 0 416.489 3.416 50 30 biogenic HGEARN C#CC[C@]1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCN1C(=O)OC(C)(C)C ZINC000328595730 569416084 /nfs/dbraw/zinc/41/60/84/569416084.db2.gz CUROQJKMETYRTK-JOCHJYFZSA-N 0 0 414.506 3.299 50 30 HGEARN CCC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000019708213 569428886 /nfs/dbraw/zinc/42/88/86/569428886.db2.gz REQYTMBBBUCDNC-UHFFFAOYSA-N 0 0 418.541 3.454 50 30 HGEARN C[C@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(N)=O ZINC000008780523 571118904 /nfs/dbraw/zinc/11/89/04/571118904.db2.gz RSYQLNASUQRCPB-QMMMGPOBSA-N 0 0 415.418 3.210 50 30 HGEARN Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1cccc(C#N)c1)Cc1cccc(C#N)c1 ZINC000040087800 571158310 /nfs/dbraw/zinc/15/83/10/571158310.db2.gz PJMHTIBVZGOMHU-UHFFFAOYSA-N 0 0 419.510 3.171 50 30 HGEARN C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000040116566 571173996 /nfs/dbraw/zinc/17/39/96/571173996.db2.gz QVTISBIBIXHPSD-LJQANCHMSA-N 0 0 403.360 3.423 50 30 HGEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000008991475 571207253 /nfs/dbraw/zinc/20/72/53/571207253.db2.gz BEUGTUFNCRDQBR-SOFYXZRVSA-N 0 0 408.815 3.161 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009041536 571214980 /nfs/dbraw/zinc/21/49/80/571214980.db2.gz DKJUJYTUNFEKGR-PXAZEXFGSA-N 0 0 414.439 3.414 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009068648 571218356 /nfs/dbraw/zinc/21/83/56/571218356.db2.gz PMQWOXADWIRAGO-PZJWPPBQSA-N 0 0 423.465 3.461 50 30 HGEARN C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(C#N)c1 ZINC000009377618 571253239 /nfs/dbraw/zinc/25/32/39/571253239.db2.gz IKYAHXKRTPZMNY-CYBMUJFWSA-N 0 0 416.466 3.100 50 30 HGEARN CC(C)(C)c1cc(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O ZINC000009482275 571262125 /nfs/dbraw/zinc/26/21/25/571262125.db2.gz UHZLZTIVWTXICI-KWLOUOGLSA-N 0 0 423.604 3.470 50 30 HGEARN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3nnnn32)c1 ZINC000009660415 571277194 /nfs/dbraw/zinc/27/71/94/571277194.db2.gz JSQPSTVFVCFQQL-LHSJRXKWSA-N 0 0 403.442 3.106 50 30 HGEARN COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccccc2)=C(C(C)=O)S3)cc1 ZINC000009712828 571281308 /nfs/dbraw/zinc/28/13/08/571281308.db2.gz AWTFHMIBKNYXTG-UHFFFAOYSA-N 0 0 420.494 3.426 50 30 HGEARN Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c(=O)c(C#N)c1C ZINC000009780768 571285125 /nfs/dbraw/zinc/28/51/25/571285125.db2.gz MOSLVZMZHBGRQH-MRXNPFEDSA-N 0 0 423.523 3.233 50 30 HGEARN N#CCCN(C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)c1cccc(Cl)c1 ZINC000010423144 571302290 /nfs/dbraw/zinc/30/22/90/571302290.db2.gz HHOOBYFGCYMALK-UHFFFAOYSA-N 0 0 400.797 3.243 50 30 HGEARN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccc(O)cc3)n2)cc1 ZINC000004888619 571304599 /nfs/dbraw/zinc/30/45/99/571304599.db2.gz GZNPUNBLLSKMIS-YBFXNURJSA-N 0 0 402.501 3.212 50 30 HGEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1 ZINC000029152943 518289489 /nfs/dbraw/zinc/28/94/89/518289489.db2.gz JYBJNJYINAEKPM-UHFFFAOYSA-N 0 0 411.508 3.282 50 30 HGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC ZINC000021523542 518328638 /nfs/dbraw/zinc/32/86/38/518328638.db2.gz FQWHSUYSUAYDEE-KRWDZBQOSA-N 0 0 417.469 3.082 50 30 HGEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccncc2)n1-c1ccc(OC)cc1 ZINC000011913207 518653112 /nfs/dbraw/zinc/65/31/12/518653112.db2.gz AIWQEIFIWMYBRO-UHFFFAOYSA-N 0 0 415.906 3.446 50 30 HGEARN C=CCN(C(=O)c1cccc(F)c1)[C@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C ZINC000036018443 518739423 /nfs/dbraw/zinc/73/94/23/518739423.db2.gz XCGRYJJRVOJLGK-OAHLLOKOSA-N 0 0 400.450 3.467 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(C)=O ZINC000036117497 518750935 /nfs/dbraw/zinc/75/09/35/518750935.db2.gz ZJNDJMGSEPJHJM-FQEVSTJZSA-N 0 0 414.527 3.296 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 ZINC000001004057 518772654 /nfs/dbraw/zinc/77/26/54/518772654.db2.gz MOQBRAWAFPWAID-UHFFFAOYSA-N 0 0 415.540 3.176 50 30 HGEARN C=CCO[C@@H]1C[C@](OCc2ccccc2F)(C(=O)NC(C)C)C[C@H]2OC(C)(C)O[C@H]21 ZINC000035591750 518998829 /nfs/dbraw/zinc/99/88/29/518998829.db2.gz OEOJMYWUZXLDRU-ISHFTEKXSA-N 0 0 421.509 3.491 50 30 HGEARN C=CCOc1ccc(/C=c2/sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OC ZINC000026533819 519016360 /nfs/dbraw/zinc/01/63/60/519016360.db2.gz CHBBERCIJJXDPD-CPNJWEJPSA-N 0 0 405.479 3.248 50 30 HGEARN C=CC[C@@]1(C(=O)NCC2(C(=O)N(C)C)CCCC2)CCCN1C(=O)OC(C)(C)C ZINC000225630296 519109576 /nfs/dbraw/zinc/10/95/76/519109576.db2.gz RNNHTEPAFJZOOE-QFIPXVFZSA-N 0 0 407.555 3.097 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(OC)c2)n(-c2ccc(Cl)cc2)c1=O ZINC000096280786 519157943 /nfs/dbraw/zinc/15/79/43/519157943.db2.gz KASZTYUNSDJPFD-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(F)c2)c1=O ZINC000034694053 519158313 /nfs/dbraw/zinc/15/83/13/519158313.db2.gz ACSCSAUQCONAHT-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000000998579 519194371 /nfs/dbraw/zinc/19/43/71/519194371.db2.gz HGZMKCKNXRLBMS-UHFFFAOYSA-N 0 0 419.514 3.296 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3cc(OC)cc(OC)c3)n2)n[nH]c1=S ZINC000024753726 519194566 /nfs/dbraw/zinc/19/45/66/519194566.db2.gz ZAWMWLPGKVEOLR-UHFFFAOYSA-N 0 0 417.516 3.443 50 30 HGEARN CCCN1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2cccc(OC)c2)CC1 ZINC000021046572 519855376 /nfs/dbraw/zinc/85/53/76/519855376.db2.gz YNZDCYSNYOOAGX-UHFFFAOYSA-N 0 0 410.518 3.198 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000036559241 520269654 /nfs/dbraw/zinc/26/96/54/520269654.db2.gz OVANFQWUEOAFFC-OAHLLOKOSA-N 0 0 405.414 3.193 50 30 HGEARN CCOC(=O)[C@@H]1CCC[N@H+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000041586343 521113589 /nfs/dbraw/zinc/11/35/89/521113589.db2.gz GWFBZZXKEFNGSF-LELXDKESSA-N 0 0 422.481 3.487 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102865522 521233396 /nfs/dbraw/zinc/23/33/96/521233396.db2.gz KZRMZJVPBNLBCT-LFVOPCPISA-N 0 0 415.442 3.145 50 30 HGEARN CCOC(=O)c1sc2ncn(/N=C/c3cn(C(C)=O)c4ccccc34)c(=O)c2c1C ZINC000020615183 521619820 /nfs/dbraw/zinc/61/98/20/521619820.db2.gz NOOIDRLRTISTDP-NUGSKGIGSA-N 0 0 422.466 3.440 50 30 HGEARN CNC(=O)c1[nH]cnc1N=C1SC[C@@](O)(c2ccc(C)cc2)N1c1ccccc1 ZINC000016949345 521929344 /nfs/dbraw/zinc/92/93/44/521929344.db2.gz FOPTUXXTVVCETJ-VUSVCRIZSA-N 0 0 407.499 3.164 50 30 HGEARN COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)o1 ZINC000020572844 522052022 /nfs/dbraw/zinc/05/20/22/522052022.db2.gz JRPPTTFVWKIPDB-UHFFFAOYSA-N 0 0 413.499 3.341 50 30 HGEARN COCc1cc(C)nc(N=NCc2ccc(O)c(I)c2)c1C#N ZINC000035189639 522918059 /nfs/dbraw/zinc/91/80/59/522918059.db2.gz FWMGFPHIWWTFMI-UWVJOHFNSA-N 0 0 422.226 3.164 50 30 HGEARN COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000018219590 523247692 /nfs/dbraw/zinc/24/76/92/523247692.db2.gz XDDSDQYPVMGEKP-KRWDZBQOSA-N 0 0 416.478 3.340 50 30 HGEARN COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000000872365 523468852 /nfs/dbraw/zinc/46/88/52/523468852.db2.gz RGELOVVERDOYPM-HLGQQVFSSA-N 0 0 417.918 3.398 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1 ZINC000013127801 523562843 /nfs/dbraw/zinc/56/28/43/523562843.db2.gz QBJZPVCWQZHEKU-CTNGQTDRSA-N 0 0 423.465 3.461 50 30 HGEARN CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1 ZINC000043270653 523786064 /nfs/dbraw/zinc/78/60/64/523786064.db2.gz BSYIEIDWFXQYOX-HIXSDJFHSA-N 0 0 408.483 3.300 50 30 HGEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(C(=O)Oc3ccccc3)CC2)c1 ZINC000048252262 524407356 /nfs/dbraw/zinc/40/73/56/524407356.db2.gz CHRQWAUDHSFDNI-UHFFFAOYSA-N 0 0 420.513 3.367 50 30 HGEARN C[C@@H]1CN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@@H](C)O1 ZINC000328590303 525065551 /nfs/dbraw/zinc/06/55/51/525065551.db2.gz LPEGZUDDQYSQOS-BZUAXINKSA-N 0 0 412.465 3.475 50 30 HGEARN COc1ccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000016839833 525383547 /nfs/dbraw/zinc/38/35/47/525383547.db2.gz VLUOKYUXMRHWRB-IBGZPJMESA-N 0 0 403.475 3.193 50 30 HGEARN Cc1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000018213201 525482938 /nfs/dbraw/zinc/48/29/38/525482938.db2.gz HDOKKAMQZREOLG-XQNSMLJCSA-N 0 0 410.480 3.164 50 30 aggregator,in-vivo HGEARN CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1ccccc1 ZINC000032898997 525553281 /nfs/dbraw/zinc/55/32/81/525553281.db2.gz QQAFNPWFDZLJKG-LJQANCHMSA-N 0 0 400.931 3.359 50 30 HGEARN COc1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCCO3)c1 ZINC000035481092 525783625 /nfs/dbraw/zinc/78/36/25/525783625.db2.gz HCKRGACMCWLVFA-UHFFFAOYSA-N 0 0 418.453 3.260 50 30 HGEARN N#CCCNC(=O)COC(=O)c1ccccc1Sc1ccc(Br)cn1 ZINC000040150404 526461828 /nfs/dbraw/zinc/46/18/28/526461828.db2.gz CAIMZMHLHBNQMA-UHFFFAOYSA-N 0 0 420.288 3.182 50 30 HGEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4ccccc4)CC3)c2c1 ZINC000040284520 526474779 /nfs/dbraw/zinc/47/47/79/526474779.db2.gz MZMNUVWSJMAHQO-QFIPXVFZSA-N 0 0 404.470 3.014 50 30 HGEARN N#Cc1c2c(c(N3CCCCC3)nc1SCC(=O)NC[C@H]1CCCO1)CCCC2 ZINC000020573649 526531475 /nfs/dbraw/zinc/53/14/75/526531475.db2.gz KEAXGPPTWPWPJZ-MRXNPFEDSA-N 0 0 414.575 3.210 50 30 HGEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000032829874 526577449 /nfs/dbraw/zinc/57/74/49/526577449.db2.gz FQQIJYWLCPCGRA-UHFFFAOYSA-N 0 0 407.352 3.082 50 30 HGEARN N#Cc1ccc(N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CC2)nc1 ZINC000032882916 526641815 /nfs/dbraw/zinc/64/18/15/526641815.db2.gz KDDUZUVPZYLAFF-LJQANCHMSA-N 0 0 414.513 3.452 50 30 HGEARN O=C(CN1C(=O)CS/C1=N\N=C\c1c(F)cccc1Cl)Nc1ccccc1 ZINC000020607704 526710956 /nfs/dbraw/zinc/71/09/56/526710956.db2.gz RKUTVXPVEZDGBR-YPTLLGEJSA-N 0 0 404.854 3.383 50 30 HGEARN Cc1oc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N(C)C ZINC000040283273 526752112 /nfs/dbraw/zinc/75/21/12/526752112.db2.gz GONUPHIJZBZXDE-UHFFFAOYSA-N 0 0 400.460 3.020 50 30 HGEARN Cc1nc(C2CC2)nc(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c1C#N ZINC000032770785 526771296 /nfs/dbraw/zinc/77/12/96/526771296.db2.gz AEPUHCHEBIYMSW-GFCCVEGCSA-N 0 0 410.499 3.275 50 30 HGEARN N#Cc1cnn2c1[nH]c(CSc1ccc(Br)cc1[N+](=O)[O-])cc2=O ZINC000072313675 526778236 /nfs/dbraw/zinc/77/82/36/526778236.db2.gz DWOYWVRNIISMAF-UHFFFAOYSA-N 0 0 406.221 3.270 50 30 HGEARN O=[N+]([O-])c1ccc(/C=N\CCOCCOCC/N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100478906 527346220 /nfs/dbraw/zinc/34/62/20/527346220.db2.gz XMUJQVJETMZBRK-BMJUYKDLSA-N 0 0 414.418 3.074 50 30 HGEARN Cn1ncc2c1ncnc2SCC(=O)[C@@H](C#N)c1nc(-c2ccccc2)cs1 ZINC000032777274 527588527 /nfs/dbraw/zinc/58/85/27/527588527.db2.gz OSZBICAWBUDWAH-CYBMUJFWSA-N 0 0 406.496 3.455 50 30 HGEARN O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc2c(c1)NC(=O)CO2 ZINC000025571318 527603351 /nfs/dbraw/zinc/60/33/51/527603351.db2.gz SLOKSGKTFWOEPS-FNORWQNLSA-N 0 0 415.449 3.298 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000000626597 557022944 /nfs/dbraw/zinc/02/29/44/557022944.db2.gz BPFWWOQYHZBVPK-SFHVURJKSA-N 0 0 401.459 3.243 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000000628675 557024666 /nfs/dbraw/zinc/02/46/66/557024666.db2.gz NUQYWRBXGKKMFI-FQEVSTJZSA-N 0 0 415.486 3.489 50 30 HGEARN C=C(C)Cn1c(N=NC(C)=CCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000000863352 557104917 /nfs/dbraw/zinc/10/49/17/557104917.db2.gz NOBMXXMEEWSKDX-XZSJGFDNSA-N 0 0 412.881 3.154 50 30 HGEARN CCOc1cc(/C=N\n2cnnc2)ccc1OCCOCCOc1ccc(C)cc1 ZINC000002888136 557422972 /nfs/dbraw/zinc/42/29/72/557422972.db2.gz VMUDSVSWUHNDGA-MYYYXRDXSA-N 0 0 410.474 3.342 50 30 HGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC ZINC000002894515 557424048 /nfs/dbraw/zinc/42/40/48/557424048.db2.gz IVSNSEJXEMRMGK-HXUWFJFHSA-N 0 0 415.486 3.251 50 30 HGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1 ZINC000003646526 557496624 /nfs/dbraw/zinc/49/66/24/557496624.db2.gz CNPCTLLENUOEAJ-OAHLLOKOSA-N 0 0 405.841 3.375 50 30 HGEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)c(OC)c2)c1 ZINC000004099297 557513464 /nfs/dbraw/zinc/51/34/64/557513464.db2.gz ZZIOCPYRDFGCSS-WMLDXEAASA-N 0 0 423.465 3.422 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000004312257 557539726 /nfs/dbraw/zinc/53/97/26/557539726.db2.gz ACMUHDOHKLSYBI-LAUBAEHRSA-N 0 0 423.465 3.461 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1cc(I)ccc1F ZINC000004529855 557564048 /nfs/dbraw/zinc/56/40/48/557564048.db2.gz YNGXWUKXICJJFU-AWEZNQCLSA-N 0 0 414.218 3.427 50 30 HGEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(N(C)C)cc3)S2)cc1 ZINC000004561741 557568085 /nfs/dbraw/zinc/56/80/85/557568085.db2.gz GPSSMJNMBRJZDX-MNOULKQQSA-N 0 0 409.515 3.011 50 30 HGEARN CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000004777001 557596986 /nfs/dbraw/zinc/59/69/86/557596986.db2.gz KTROJOAWRUCVJR-QGZVFWFLSA-N 0 0 416.503 3.438 50 30 HGEARN COc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O ZINC000004996638 557622747 /nfs/dbraw/zinc/62/27/47/557622747.db2.gz NNTBUOJOWPSKDK-PXLXIMEGSA-N 0 0 411.510 3.012 50 30 HGEARN Cc1cccc(C(=O)Nc2nnc(CC(=N)NOC(=O)Nc3ccccc3)s2)c1 ZINC000005050188 557630390 /nfs/dbraw/zinc/63/03/90/557630390.db2.gz AEZUOZAPSOUAFL-UHFFFAOYSA-N 0 0 410.459 3.162 50 30 HGEARN COc1cc(/C=C2/C(C)=NN(CCC#N)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000005059154 557632132 /nfs/dbraw/zinc/63/21/32/557632132.db2.gz MMHSBCLSZHBMPB-UYRXBGFRSA-N 0 0 418.453 3.228 50 30 HGEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000005095364 557635314 /nfs/dbraw/zinc/63/53/14/557635314.db2.gz WFASQZJDIMSWIS-HNNXBMFYSA-N 0 0 411.483 3.421 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006238996 557695407 /nfs/dbraw/zinc/69/54/07/557695407.db2.gz TYPGJFWXAUEBEH-SFHVURJKSA-N 0 0 417.845 3.279 50 30 HGEARN CCCCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008434942 557788944 /nfs/dbraw/zinc/78/89/44/557788944.db2.gz WNOYSUHSGUKNGT-UHFFFAOYSA-N 0 0 419.570 3.181 50 30 biogenic HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000019832231 558291909 /nfs/dbraw/zinc/29/19/09/558291909.db2.gz WJNSEFOSGMTATA-HXUWFJFHSA-N 0 0 413.470 3.398 50 30 HGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000019898769 558304509 /nfs/dbraw/zinc/30/45/09/558304509.db2.gz XTIAFXZJBDZMPC-QFIPXVFZSA-N 0 0 420.509 3.214 50 30 HGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1 ZINC000020028873 558323052 /nfs/dbraw/zinc/32/30/52/558323052.db2.gz YOFAULBFRAUSAG-QFIPXVFZSA-N 0 0 410.514 3.301 50 30 HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc(F)cc1 ZINC000020309195 558354717 /nfs/dbraw/zinc/35/47/17/558354717.db2.gz WWSHAYZVGFXWCD-GOSISDBHSA-N 0 0 418.852 3.325 50 30 HGEARN Cc1nc(CN2CCN([C@@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cs1 ZINC000022934589 558360166 /nfs/dbraw/zinc/36/01/66/558360166.db2.gz GQUJSAAEBSXARE-ZDUSSCGKSA-N 0 0 403.939 3.121 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1 ZINC000013004460 558501585 /nfs/dbraw/zinc/50/15/85/558501585.db2.gz IFQYRIOMULLMDF-FQEVSTJZSA-N 0 0 410.470 3.485 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC ZINC000013004834 558501879 /nfs/dbraw/zinc/50/18/79/558501879.db2.gz GGEKJGDALHLWEO-HXUWFJFHSA-N 0 0 411.454 3.237 50 30 HGEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000013424072 558532336 /nfs/dbraw/zinc/53/23/36/558532336.db2.gz ZLZVHEXREAPOTQ-JEBJBBSMSA-N 0 0 411.483 3.453 50 30 HGEARN O=C1c2ccccc2S(=O)(=O)N(CCO)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000013722861 558582958 /nfs/dbraw/zinc/58/29/58/558582958.db2.gz OWHOYRCMBRQNPN-AQTBWJFISA-N 0 0 413.426 3.306 50 30 HGEARN C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000072268214 558672040 /nfs/dbraw/zinc/67/20/40/558672040.db2.gz DHVTYPZEQOZJHK-QFBILLFUSA-N 0 0 407.917 3.440 50 30 HGEARN C#CCOc1cccc(NC(=O)C(=O)N2CCC[C@@H]2c2nc3cc(C)ccc3[nH]2)c1 ZINC000072273333 558698737 /nfs/dbraw/zinc/69/87/37/558698737.db2.gz ORWLGOPWBLBHTB-HXUWFJFHSA-N 0 0 402.454 3.186 50 30 HGEARN C#CCOc1ccccc1CNC(=O)N[C@@H]1CCN(c2cc(Cl)ccc2OC)C1 ZINC000072285281 558715951 /nfs/dbraw/zinc/71/59/51/558715951.db2.gz HTKZTZHUMPQJBF-GOSISDBHSA-N 0 0 413.905 3.439 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)C1CC1 ZINC000015894571 558761301 /nfs/dbraw/zinc/76/13/01/558761301.db2.gz QKWSYBFPWLSBEI-QLTQQZPISA-N 0 0 405.328 3.005 50 30 HGEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000016046807 558770592 /nfs/dbraw/zinc/77/05/92/558770592.db2.gz VJCVKCQRBLUZNF-SFHVURJKSA-N 0 0 402.813 3.410 50 30 HGEARN COC(=O)C[C@@H](C)N1CCN(C(=O)c2cccc(Oc3ccc(C#N)cc3)c2)CC1 ZINC000072309329 558773027 /nfs/dbraw/zinc/77/30/27/558773027.db2.gz PIDGRDHHYKBJEJ-QGZVFWFLSA-N 0 0 407.470 3.060 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016741405 558803527 /nfs/dbraw/zinc/80/35/27/558803527.db2.gz XKJSFTUIYWIZTL-HXUWFJFHSA-N 0 0 411.429 3.351 50 30 HGEARN CCOc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1 ZINC000017083066 558815483 /nfs/dbraw/zinc/81/54/83/558815483.db2.gz BETLAEVNRBPLBM-MTJSOVHGSA-N 0 0 404.879 3.441 50 30 HGEARN Cc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1Cl ZINC000018324726 558835666 /nfs/dbraw/zinc/83/56/66/558835666.db2.gz RKGGHZMIUJGQOJ-OAHLLOKOSA-N 0 0 405.841 3.200 50 30 biogenic HGEARN C=CCN(CC=C)C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(CCC(C)C)C1=O ZINC000299769937 558841529 /nfs/dbraw/zinc/84/15/29/558841529.db2.gz YJNSLNVIDNYPPO-DEOSSOPVSA-N 0 0 412.530 3.329 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000013555136 558843459 /nfs/dbraw/zinc/84/34/59/558843459.db2.gz VAALHCITPYDXEV-NMQZXRHPSA-N 0 0 420.943 3.184 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000013556288 558843665 /nfs/dbraw/zinc/84/36/65/558843665.db2.gz BABMYHDKZIYDQI-NMQZXRHPSA-N 0 0 420.943 3.184 50 30 HGEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCc4[nH]cnc4C3)c(C)c12 ZINC000013570391 558844422 /nfs/dbraw/zinc/84/44/22/558844422.db2.gz WYMHHYICWBGPAQ-UHFFFAOYSA-N 0 0 407.470 3.215 50 30 biogenic HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1 ZINC000013693420 558856360 /nfs/dbraw/zinc/85/63/60/558856360.db2.gz PLDWEHPJKJLWLX-HXUWFJFHSA-N 0 0 420.444 3.350 50 30 HGEARN Cc1ccc(C)c(OCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1 ZINC000033040506 558869536 /nfs/dbraw/zinc/86/95/36/558869536.db2.gz XWABXTOENPIXPN-UHFFFAOYSA-N 0 0 403.486 3.071 50 30 HGEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000004680992 558893940 /nfs/dbraw/zinc/89/39/40/558893940.db2.gz GHLTVBUEYVIDGY-IJMXOOHRSA-N 0 0 414.414 3.374 50 30 HGEARN NC(=NOCc1ccc(Br)cc1)c1cccc(CN2CCOCC2)c1 ZINC000058078132 558898074 /nfs/dbraw/zinc/89/80/74/558898074.db2.gz QJWHUKGKDUWTQJ-UHFFFAOYSA-N 0 0 404.308 3.118 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000097968460 558994851 /nfs/dbraw/zinc/99/48/51/558994851.db2.gz PMZVSYXBDUJEDY-OOADYSHXSA-N 0 0 420.943 3.184 50 30 HGEARN O=C(c1cccnc1)N1CC[C@@]2(C1)NCc1ccccc1NC2=NCc1ccccc1 ZINC000097138294 558996585 /nfs/dbraw/zinc/99/65/85/558996585.db2.gz PPQKDYFHVTVIIB-VWLOTQADSA-N 0 0 411.509 3.480 50 30 HGEARN CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2C)CC(C)(C)OC4)cc1 ZINC000004733967 559033843 /nfs/dbraw/zinc/03/38/43/559033843.db2.gz XYZQRDYQNQNZHB-SSDVNMTOSA-N 0 0 411.531 3.358 50 30 HGEARN COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1 ZINC000014242701 559161332 /nfs/dbraw/zinc/16/13/32/559161332.db2.gz WNBDPBNGZNVIOD-HXUWFJFHSA-N 0 0 409.486 3.177 50 30 HGEARN N#Cc1ccccc1-c1ccc(CN2CCN(CC(=O)N3CCCCC3)CC2)cc1 ZINC000023629445 559178453 /nfs/dbraw/zinc/17/84/53/559178453.db2.gz YTDLAJYSQODUIN-UHFFFAOYSA-N 0 0 402.542 3.355 50 30 HGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C[C@@H](C)O1 ZINC000004850825 559190944 /nfs/dbraw/zinc/19/09/44/559190944.db2.gz JMTMILMEJLDPET-ZHALLVOQSA-N 0 0 415.497 3.167 50 30 HGEARN COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000100279905 559191831 /nfs/dbraw/zinc/19/18/31/559191831.db2.gz JJZOINXDVDKCPP-MLVIZHJXSA-N 0 0 415.446 3.202 50 30 HGEARN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(Cc1cccc2ccccc21)c3=O ZINC000004912432 559203924 /nfs/dbraw/zinc/20/39/24/559203924.db2.gz GKYLZXFSDSNGKS-UHFFFAOYSA-N 0 0 413.481 3.154 50 30 HGEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C)cc2)c1=O ZINC000005156775 559261085 /nfs/dbraw/zinc/26/10/85/559261085.db2.gz XGXXRRPZKSVIFE-DHRITJCHSA-N 0 0 412.453 3.131 50 30 HGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001082005 559286457 /nfs/dbraw/zinc/28/64/57/559286457.db2.gz KOGOULSZJIEAKJ-JXFKEZNVSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000078800630 560540778 /nfs/dbraw/zinc/54/07/78/560540778.db2.gz SWPSUWLKKMECHS-SFQUDFHCSA-N 0 0 411.410 3.236 50 30 HGEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1 ZINC000005302215 560562845 /nfs/dbraw/zinc/56/28/45/560562845.db2.gz WTKVTUYNIDCHIC-UWJYYQICSA-N 0 0 400.438 3.480 50 30 HGEARN CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)c1C ZINC000005326405 560565349 /nfs/dbraw/zinc/56/53/49/560565349.db2.gz AHFHBGCMCOTZGF-MRXNPFEDSA-N 0 0 411.458 3.300 50 30 HGEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c(OC)c1 ZINC000005321507 560568244 /nfs/dbraw/zinc/56/82/44/560568244.db2.gz DYLQMYCJYZKCQN-XMHCIUCPSA-N 0 0 418.453 3.417 50 30 HGEARN CN(CC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccc(Cl)cc1 ZINC000003586461 560596752 /nfs/dbraw/zinc/59/67/52/560596752.db2.gz LGMGMJAXKQNCOB-UHFFFAOYSA-N 0 0 402.907 3.271 50 30 HGEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000005488912 560597796 /nfs/dbraw/zinc/59/77/96/560597796.db2.gz JWTGLJJBHMLMQM-WMHBUWLTSA-N 0 0 402.497 3.100 50 30 HGEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1 ZINC000005362721 560626068 /nfs/dbraw/zinc/62/60/68/560626068.db2.gz JLSOONUEPHPIRR-UHFFFAOYSA-N 0 0 412.563 3.391 50 30 HGEARN N#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000005603484 560629612 /nfs/dbraw/zinc/62/96/12/560629612.db2.gz VWFFSYLPEUQLGL-UHFFFAOYSA-N 0 0 412.471 3.496 50 30 HGEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1n[nH]c2c1CCC2 ZINC000005626210 560633952 /nfs/dbraw/zinc/63/39/52/560633952.db2.gz NREQGPMFSUBEBV-CNHKJKLMSA-N 0 0 407.272 3.229 50 30 HGEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C ZINC000007981749 560636381 /nfs/dbraw/zinc/63/63/81/560636381.db2.gz DHVCOBPENYDESE-NEQMZLFVSA-N 0 0 412.465 3.239 50 30 HGEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1OCc1ccccc1 ZINC000018196004 560782419 /nfs/dbraw/zinc/78/24/19/560782419.db2.gz FATOBBKYZSIHSM-NRFANRHFSA-N 0 0 403.442 3.283 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccccc3)C2)cc1OC ZINC000018198909 560783654 /nfs/dbraw/zinc/78/36/54/560783654.db2.gz NELNQQDXELSOAU-QVKFZJNVSA-N 0 0 417.469 3.293 50 30 HGEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1O ZINC000018199749 560783720 /nfs/dbraw/zinc/78/37/20/560783720.db2.gz BZGKWPDQGZDRPN-BBATYDOGSA-N 0 0 409.471 3.052 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000005690714 560785862 /nfs/dbraw/zinc/78/58/62/560785862.db2.gz XKACYNJHTFMNRF-FZKQIMNGSA-N 0 0 415.467 3.220 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306182 560791384 /nfs/dbraw/zinc/79/13/84/560791384.db2.gz GIYIGOFMLVUBPI-UGJKGHESSA-N 0 0 418.515 3.060 50 30 HGEARN O=C(Cc1ccccc1F)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013056157 560792800 /nfs/dbraw/zinc/79/28/00/560792800.db2.gz VRDWXEMSPJCKLE-UHFFFAOYSA-N 0 0 403.479 3.258 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1 ZINC000102538799 560813981 /nfs/dbraw/zinc/81/39/81/560813981.db2.gz FXDZXAXRWZOJOA-YDJIHCHBSA-N 0 0 401.422 3.107 50 30 HGEARN C=CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1 ZINC000013568947 560814166 /nfs/dbraw/zinc/81/41/66/560814166.db2.gz DCIAXFYMYBHKOX-GFCCVEGCSA-N 0 0 400.533 3.334 50 30 HGEARN C=CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1 ZINC000013568948 560814207 /nfs/dbraw/zinc/81/42/07/560814207.db2.gz DCIAXFYMYBHKOX-LBPRGKRZSA-N 0 0 400.533 3.334 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1 ZINC000102803355 560826480 /nfs/dbraw/zinc/82/64/80/560826480.db2.gz ZUTNCWZEMSFWOV-MRJHHRETSA-N 0 0 424.497 3.493 50 30 HGEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102804035 560826744 /nfs/dbraw/zinc/82/67/44/560826744.db2.gz SWUCNAOHYGWPCP-NHFXJNLRSA-N 0 0 421.453 3.387 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1 ZINC000102800323 560828563 /nfs/dbraw/zinc/82/85/63/560828563.db2.gz AECUAJLEWYIJJI-UYTDBDHRSA-N 0 0 420.259 3.419 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)cc1 ZINC000013945034 560830700 /nfs/dbraw/zinc/83/07/00/560830700.db2.gz OGSJMHSUIOTKIG-NSHDSACASA-N 0 0 416.532 3.419 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1C ZINC000102858702 560831164 /nfs/dbraw/zinc/83/11/64/560831164.db2.gz OIKXSOJVUDKSIP-JBCNATCCSA-N 0 0 415.449 3.416 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000103990790 560846574 /nfs/dbraw/zinc/84/65/74/560846574.db2.gz OYEDTMIZARQNEE-FEETXENISA-N 0 0 423.465 3.087 50 30 HGEARN COc1ccc(OC)c([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1 ZINC000104169634 560848999 /nfs/dbraw/zinc/84/89/99/560848999.db2.gz UTZPZPZDXUPYOE-INIZCTEOSA-N 0 0 417.421 3.436 50 30 HGEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)COc3ccccc3C#N)sc2C1 ZINC000005752854 560898548 /nfs/dbraw/zinc/89/85/48/560898548.db2.gz VGUQJXLCZJQZRO-ZDUSSCGKSA-N 0 0 409.467 3.177 50 30 HGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)cc2)c1 ZINC000046132123 568428190 /nfs/dbraw/zinc/42/81/90/568428190.db2.gz PCJYDHWUUVMTHP-QGZVFWFLSA-N 0 0 401.438 3.220 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)c1 ZINC000046127307 568428795 /nfs/dbraw/zinc/42/87/95/568428795.db2.gz QPAGSSTXUAWHKK-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@H]1CCCO1 ZINC000046129097 568429094 /nfs/dbraw/zinc/42/90/94/568429094.db2.gz XCSIYJJYNLERQD-MRXNPFEDSA-N 0 0 411.458 3.191 50 30 HGEARN COc1cccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@H]2CCCO2)c1 ZINC000046129624 568429109 /nfs/dbraw/zinc/42/91/09/568429109.db2.gz ARQAXCQCWSTJMI-HXUWFJFHSA-N 0 0 410.474 3.031 50 30 HGEARN CCc1ccc(NC(=NC(=O)c2ccc(CC)cc2)NCCN2CCOCC2)cc1 ZINC000046140745 568430157 /nfs/dbraw/zinc/43/01/57/568430157.db2.gz JSYLLXIMVUIYGX-UHFFFAOYSA-N 0 0 408.546 3.342 50 30 HGEARN Cc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1C ZINC000046132537 568430301 /nfs/dbraw/zinc/43/03/01/568430301.db2.gz FHSKSMHIWNBFSV-LJQANCHMSA-N 0 0 409.486 3.452 50 30 HGEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000254905637 568455985 /nfs/dbraw/zinc/45/59/85/568455985.db2.gz LLQGTXWVWVZGIU-UHFFFAOYSA-N 0 0 422.876 3.178 50 30 HGEARN COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(C#N)cc1 ZINC000024830920 568469948 /nfs/dbraw/zinc/46/99/48/568469948.db2.gz GDKYRSUTWYNHAW-HXUWFJFHSA-N 0 0 421.478 3.212 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000000795070 568480974 /nfs/dbraw/zinc/48/09/74/568480974.db2.gz BUYQAEINGYVCSH-LIRRHRJNSA-N 0 0 413.426 3.141 50 30 HGEARN COc1ccc(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])c1 ZINC000020111848 568588736 /nfs/dbraw/zinc/58/87/36/568588736.db2.gz MEQCWZDHMLUXBP-HEQHKCQXSA-N 0 0 414.458 3.239 50 30 biogenic HGEARN CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020827218 568644331 /nfs/dbraw/zinc/64/43/31/568644331.db2.gz WPQGUHNRZGOCOH-UHFFFAOYSA-N 0 0 408.502 3.483 50 30 HGEARN C=CCn1c(N2CCN(C(=O)C(C)(C)C)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012389916 568693256 /nfs/dbraw/zinc/69/32/56/568693256.db2.gz NXDNZIKZQASRPH-UHFFFAOYSA-N 0 0 414.575 3.218 50 30 HGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1 ZINC000012418388 568718669 /nfs/dbraw/zinc/71/86/69/568718669.db2.gz UEQWISUGYIMDMD-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN CC(C)CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccccc2)c1=O ZINC000034694355 568734694 /nfs/dbraw/zinc/73/46/94/568734694.db2.gz BCQZMIJNAFGJGQ-UHFFFAOYSA-N 0 0 413.481 3.315 50 30 HGEARN N#Cc1cccc(C(=O)N2CCC[C@H](c3nc(CCNC(=O)C4CCC4)cs3)C2)c1 ZINC000096373247 568740627 /nfs/dbraw/zinc/74/06/27/568740627.db2.gz SVQUZBQXHBBXRL-IBGZPJMESA-N 0 0 422.554 3.493 50 30 HGEARN CN1CCN(NC(=S)N=[P@@](c2ccccc2)(N2CCOCC2)C(C)(C)C)CC1 ZINC000025197690 568758864 /nfs/dbraw/zinc/75/88/64/568758864.db2.gz QCAGZLBBCMQPQW-MHZLTWQESA-N 0 0 423.567 3.007 50 30 HGEARN C[C@H](c1ccccc1)n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O ZINC000002619752 568787066 /nfs/dbraw/zinc/78/70/66/568787066.db2.gz VWQPJNMNOYBHLJ-MRXNPFEDSA-N 0 0 406.511 3.470 50 30 HGEARN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2NCc2ccccc2)SC1=S ZINC000002890485 568814861 /nfs/dbraw/zinc/81/48/61/568814861.db2.gz SLQFATYTGAANLY-YVLHZVERSA-N 0 0 424.551 3.399 50 30 HGEARN C=CCNc1nc(Nc2ccc(I)cc2)nc(N2CCCC2)n1 ZINC000002924930 568817212 /nfs/dbraw/zinc/81/72/12/568817212.db2.gz PDGWLEOSGUUSLY-UHFFFAOYSA-N 0 0 422.274 3.418 50 30 HGEARN CO[C@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@]1(C)[C@H](C(=O)COC(C)=O)CC[C@@H]13 ZINC000257349024 568817790 /nfs/dbraw/zinc/81/77/90/568817790.db2.gz KYCSMXZCYIJRPH-FUSUFLOUSA-N 0 0 416.514 3.372 50 30 HGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000005898144 568828574 /nfs/dbraw/zinc/82/85/74/568828574.db2.gz OBCKJZHOVZPCIP-ZDLGFXPLSA-N 0 0 414.410 3.271 50 30 biogenic HGEARN Cc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4ccc(C)cc4)cs3)=C2N)cc1 ZINC000003200151 568861308 /nfs/dbraw/zinc/86/13/08/568861308.db2.gz NPPZOJAETWOGNQ-UHFFFAOYSA-N 0 0 404.495 3.284 50 30 HGEARN COc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(C)cc2)cc1 ZINC000003500806 568861341 /nfs/dbraw/zinc/86/13/41/568861341.db2.gz XDOXOSXSJPGOOZ-UHFFFAOYSA-N 0 0 408.487 3.018 50 30 HGEARN N#Cc1ccc(COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1 ZINC000003240511 568866350 /nfs/dbraw/zinc/86/63/50/568866350.db2.gz RGYINKPYXJMLOC-UHFFFAOYSA-N 0 0 422.462 3.099 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1 ZINC000003285693 568872344 /nfs/dbraw/zinc/87/23/44/568872344.db2.gz HUOCMBCQZZDZSH-UHFFFAOYSA-N 0 0 416.231 3.097 50 30 HGEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCn1nnc2ccccc2c1=O ZINC000003289207 568872854 /nfs/dbraw/zinc/87/28/54/568872854.db2.gz HBWIZJZBDWXTDU-UHFFFAOYSA-N 0 0 424.461 3.037 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sccc2c1=O ZINC000003291432 568873727 /nfs/dbraw/zinc/87/37/27/568873727.db2.gz MZQPIERPSLCNSU-UHFFFAOYSA-N 0 0 415.496 3.161 50 30 HGEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1cccc(Cl)c1)C2=O ZINC000004045071 568880172 /nfs/dbraw/zinc/88/01/72/568880172.db2.gz XBQPKSCVILVWBU-XUHCNCODSA-N 0 0 406.873 3.298 50 30 biogenic HGEARN C=CCN(Cc1ccc(OC)cc1)C(=O)c1cc(C)c(C)c(S(=O)(=O)NC)c1 ZINC000058055735 568881441 /nfs/dbraw/zinc/88/14/41/568881441.db2.gz DSWUQXIZXPISQF-UHFFFAOYSA-N 0 0 402.516 3.049 50 30 HGEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCn1nnc2ccccc2c1=O ZINC000003447247 568904750 /nfs/dbraw/zinc/90/47/50/568904750.db2.gz UJQLJZQDIHLNIK-UHFFFAOYSA-N 0 0 423.523 3.376 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1ccc(OC(=O)c2cccnc2)cc1 ZINC000005444575 568907000 /nfs/dbraw/zinc/90/70/00/568907000.db2.gz VFTVHNXJDUHBRC-LJQANCHMSA-N 0 0 407.495 3.463 50 30 HGEARN CN(C)C(=Nc1ccc(I)cc1)P(=O)(N(C)C)N(C)C ZINC000263621567 568912846 /nfs/dbraw/zinc/91/28/46/568912846.db2.gz VBJXOLVHNAAWOX-UHFFFAOYSA-N 0 0 408.224 3.157 50 30 HGEARN COC(=O)CC(c1coc2ccccc2c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217886011 568918138 /nfs/dbraw/zinc/91/81/38/568918138.db2.gz LQKUAJCZYAILSD-HNNXBMFYSA-N 0 0 404.374 3.331 50 30 biogenic HGEARN C=CCn1c(=O)c2nc(C(=O)N3CCSCC3)cn2cc1-c1ccccc1Cl ZINC000072418633 568920487 /nfs/dbraw/zinc/92/04/87/568920487.db2.gz YQFDJJVESDJVIY-UHFFFAOYSA-N 0 0 414.918 3.191 50 30 HGEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCc3ccc(C)o3)nc2c1=O ZINC000072447901 568920557 /nfs/dbraw/zinc/92/05/57/568920557.db2.gz MKGFZTOCTHXUKP-UHFFFAOYSA-N 0 0 406.442 3.390 50 30 HGEARN CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3F)[C@H](CCO)C2)s1 ZINC000077351992 568924015 /nfs/dbraw/zinc/92/40/15/568924015.db2.gz KAQWVXVWQTYQST-LJQANCHMSA-N 0 0 416.562 3.078 50 30 HGEARN CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccccc1C#N ZINC000012741651 568929630 /nfs/dbraw/zinc/92/96/30/568929630.db2.gz JJDNOYSKCHERRM-UHFFFAOYSA-N 0 0 420.903 3.081 50 30 HGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC)c(OC)c1 ZINC000096902466 568938715 /nfs/dbraw/zinc/93/87/15/568938715.db2.gz OEPFDMMSCHGWRN-UHFFFAOYSA-N 0 0 413.470 3.397 50 30 HGEARN COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000001429568 568939818 /nfs/dbraw/zinc/93/98/18/568939818.db2.gz RJYXXLQPOJNNGH-CQSZACIVSA-N 0 0 402.491 3.148 50 30 HGEARN CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccccc2OC)c(OC)c1 ZINC000004207689 568951730 /nfs/dbraw/zinc/95/17/30/568951730.db2.gz DWJVFGCRBZPZTJ-WSDLNYQXSA-N 0 0 423.922 3.243 50 30 HGEARN C[C@H](Nc1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)Nc1cccc(C#N)c1 ZINC000012771470 568952083 /nfs/dbraw/zinc/95/20/83/568952083.db2.gz JJKQZUWUKKVOQT-HNNXBMFYSA-N 0 0 424.482 3.069 50 30 HGEARN CC(C)c1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004291648 568959828 /nfs/dbraw/zinc/95/98/28/568959828.db2.gz YMPWJQHEKGIUOZ-SFHVURJKSA-N 0 0 407.514 3.408 50 30 HGEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2C1 ZINC000004275244 568962114 /nfs/dbraw/zinc/96/21/14/568962114.db2.gz SDDVITYXELGLJK-UHFFFAOYSA-N 0 0 404.835 3.338 50 30 HGEARN C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc21 ZINC000004622128 568963918 /nfs/dbraw/zinc/96/39/18/568963918.db2.gz YLLNKJCZUWFEAO-DEDYPNTBSA-N 0 0 412.449 3.114 50 30 HGEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000004704155 568964091 /nfs/dbraw/zinc/96/40/91/568964091.db2.gz QDZHXXXOVGTJGX-LJQANCHMSA-N 0 0 421.453 3.134 50 30 HGEARN CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1ccccc1C#N ZINC000007995963 568967432 /nfs/dbraw/zinc/96/74/32/568967432.db2.gz NKRNXUNUNNFOQO-XMMPIXPASA-N 0 0 417.465 3.237 50 30 HGEARN CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1ccccc1C#N ZINC000007995962 568967444 /nfs/dbraw/zinc/96/74/44/568967444.db2.gz NKRNXUNUNNFOQO-DEOSSOPVSA-N 0 0 417.465 3.237 50 30 HGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc21 ZINC000004305271 568977075 /nfs/dbraw/zinc/97/70/75/568977075.db2.gz XOSJHLVHTBPIRO-HXUWFJFHSA-N 0 0 400.438 3.010 50 30 HGEARN CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1 ZINC000012807268 568980003 /nfs/dbraw/zinc/98/00/03/568980003.db2.gz LLTATDYDPBPDSU-IBGZPJMESA-N 0 0 404.514 3.347 50 30 HGEARN C=CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc3ccccc3s2)c1 ZINC000008265158 568985893 /nfs/dbraw/zinc/98/58/93/568985893.db2.gz KOUVGGNJUFCDQH-UHFFFAOYSA-N 0 0 401.513 3.033 50 30 HGEARN C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O ZINC000012191546 568993849 /nfs/dbraw/zinc/99/38/49/568993849.db2.gz ZMBQCMFGSJHWJO-VWLOTQADSA-N 0 0 419.525 3.402 50 30 HGEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccccc2F)CC1 ZINC000015782749 569003231 /nfs/dbraw/zinc/00/32/31/569003231.db2.gz XPVNRZCBCLDUFT-UHFFFAOYSA-N 0 0 414.481 3.151 50 30 HGEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2)CC1=O ZINC000016903611 569005473 /nfs/dbraw/zinc/00/54/73/569005473.db2.gz KKJFWXMDKALAHT-MOPGFXCFSA-N 0 0 405.498 3.287 50 30 HGEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000002488456 569007344 /nfs/dbraw/zinc/00/73/44/569007344.db2.gz RCFINWHFSOEMPO-LJQANCHMSA-N 0 0 402.219 3.029 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccco1 ZINC000002505882 569007475 /nfs/dbraw/zinc/00/74/75/569007475.db2.gz FPPNMEBSJLGMMR-UHFFFAOYSA-N 0 0 400.460 3.472 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(C)ccc2C)NC[C@@H]2CCCO2)cc1 ZINC000015828135 569011844 /nfs/dbraw/zinc/01/18/44/569011844.db2.gz KTWIZEYHLJXCGH-NRFANRHFSA-N 0 0 422.529 3.126 50 30 HGEARN CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)s1 ZINC000022925762 569023833 /nfs/dbraw/zinc/02/38/33/569023833.db2.gz ZEYSAMKAOROWNM-SFHVURJKSA-N 0 0 404.601 3.001 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102430043 569039634 /nfs/dbraw/zinc/03/96/34/569039634.db2.gz CKSHKRADOIPSDX-WOOAAIBNSA-N 0 0 417.421 3.120 50 30 HGEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC(=O)NC1CCCC1 ZINC000006514105 569062393 /nfs/dbraw/zinc/06/23/93/569062393.db2.gz NILGZFSOBVLNBM-UHFFFAOYSA-N 0 0 420.922 3.096 50 30 HGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc2c(cc1Br)OCCO2 ZINC000006590899 569068684 /nfs/dbraw/zinc/06/86/84/569068684.db2.gz JLJXODFXHLDHBN-LLVKDONJSA-N 0 0 403.232 3.498 50 30 HGEARN C=CCOc1ccc(C2=NO[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC ZINC000006660415 569083091 /nfs/dbraw/zinc/08/30/91/569083091.db2.gz KCCBSRDBUHLFAI-NRFANRHFSA-N 0 0 410.426 3.163 50 30 HGEARN C=CCOc1ccc(C2=NO[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC ZINC000006660416 569083123 /nfs/dbraw/zinc/08/31/23/569083123.db2.gz KCCBSRDBUHLFAI-OAQYLSRUSA-N 0 0 410.426 3.163 50 30 HGEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167590 569103382 /nfs/dbraw/zinc/10/33/82/569103382.db2.gz YWFPUTQSLJEDPF-HSZRJFAPSA-N 0 0 419.506 3.252 50 30 HGEARN CCc1nc(CC#N)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1cccc(C)c1 ZINC000006776654 569118710 /nfs/dbraw/zinc/11/87/10/569118710.db2.gz XGDSPAYNNOQYKT-UHFFFAOYSA-N 0 0 417.557 3.453 50 30 HGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4O)CC3)sc2C1 ZINC000036308280 569130386 /nfs/dbraw/zinc/13/03/86/569130386.db2.gz ASDZHSMKBAESRF-HNNXBMFYSA-N 0 0 410.543 3.211 50 30 HGEARN N#Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)cc1 ZINC000065032055 569157515 /nfs/dbraw/zinc/15/75/15/569157515.db2.gz ILLOAWOTSKEANC-UHFFFAOYSA-N 0 0 403.529 3.114 50 30 HGEARN COc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(C#N)cc4)CC3)n[nH]2)cc1 ZINC000169753088 569160336 /nfs/dbraw/zinc/16/03/36/569160336.db2.gz DZMYEPJGHQENQO-UHFFFAOYSA-N 0 0 401.470 3.309 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccc(O)cc4)CC3)sc2C1 ZINC000036408706 569175083 /nfs/dbraw/zinc/17/50/83/569175083.db2.gz ZZTFEVLBZYZJNX-OAHLLOKOSA-N 0 0 410.543 3.211 50 30 HGEARN Cc1oc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc1C(=O)N1CCSCC1 ZINC000065232291 569201946 /nfs/dbraw/zinc/20/19/46/569201946.db2.gz ANLDZRCIZCFJHI-UHFFFAOYSA-N 0 0 424.526 3.064 50 30 HGEARN C=CCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3CC)CC1 ZINC000065241369 569204022 /nfs/dbraw/zinc/20/40/22/569204022.db2.gz HCUJXDHESSCZNU-UHFFFAOYSA-N 0 0 408.527 3.157 50 30 HGEARN O=C1Nc2ccccc2C1=NNC(=NC[C@H]1CCCO1)SCCOc1ccccc1 ZINC000013128605 569211414 /nfs/dbraw/zinc/21/14/14/569211414.db2.gz BSNCBCGFRVZNHE-QGZVFWFLSA-N 0 0 424.526 3.280 50 30 HGEARN COc1cc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O ZINC000238900842 569227867 /nfs/dbraw/zinc/22/78/67/569227867.db2.gz KJZCMNXSWHYZJQ-UHFFFAOYSA-N 0 0 417.893 3.439 50 30 HGEARN C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000007267796 569231062 /nfs/dbraw/zinc/23/10/62/569231062.db2.gz ZZVPWQBEGUOVSC-ZDUSSCGKSA-N 0 0 404.392 3.475 50 30 HGEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000007267805 569231067 /nfs/dbraw/zinc/23/10/67/569231067.db2.gz LFVUXMWRWMGONN-CYBMUJFWSA-N 0 0 404.392 3.475 50 30 HGEARN COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000010219484 569253865 /nfs/dbraw/zinc/25/38/65/569253865.db2.gz IOWKOIYVMFIMKS-UHFFFAOYSA-N 0 0 404.513 3.310 50 30 HGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000013296504 569254793 /nfs/dbraw/zinc/25/47/93/569254793.db2.gz HQEJHAUBQCGEOZ-UHFFFAOYSA-N 0 0 410.455 3.043 50 30 HGEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000013512516 569255626 /nfs/dbraw/zinc/25/56/26/569255626.db2.gz NMQMKBRJVFMROR-NCELDCMTSA-N 0 0 417.494 3.432 50 30 HGEARN Cn1c(Oc2ccc(-c3ccc(Br)cc3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000014218406 569258984 /nfs/dbraw/zinc/25/89/84/569258984.db2.gz DWJNOSUXHBUXOO-UHFFFAOYSA-N 0 0 412.243 3.177 50 30 HGEARN Cc1sc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c(C#N)c1C ZINC000016991804 569270705 /nfs/dbraw/zinc/27/07/05/569270705.db2.gz UOMRIDFPSZBTNS-AWEZNQCLSA-N 0 0 409.558 3.480 50 30 HGEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000002521720 569288278 /nfs/dbraw/zinc/28/82/78/569288278.db2.gz XHNINWATVKCECV-RGVLZGJSSA-N 0 0 406.305 3.486 50 30 HGEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccccc1C ZINC000002381362 569288355 /nfs/dbraw/zinc/28/83/55/569288355.db2.gz SCMPPRUAQDJICJ-UHFFFAOYSA-N 0 0 419.514 3.296 50 30 HGEARN COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 ZINC000254616303 569318527 /nfs/dbraw/zinc/31/85/27/569318527.db2.gz AOZWLKZSTBKDAK-UHFFFAOYSA-N 0 0 403.394 3.408 50 30 HGEARN CCCCCCCCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C ZINC000002267818 569325998 /nfs/dbraw/zinc/32/59/98/569325998.db2.gz NSICXNGGKZHPOV-UHFFFAOYSA-N 0 0 400.527 3.367 50 30 HGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C ZINC000096030569 569359188 /nfs/dbraw/zinc/35/91/88/569359188.db2.gz JKQQZJHNUVDHKP-BZBFZXGJSA-N 0 0 406.494 3.472 50 30 HGEARN C=CC[C@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@]32C)OCCO4)[C@@H]1O ZINC000100819432 569359201 /nfs/dbraw/zinc/35/92/01/569359201.db2.gz AKACFWMKYJMPSU-FCZDUJBQSA-N 0 0 420.546 3.123 50 30 HGEARN C=CCn1c([C@H](C)Oc2ccc(OCC)cc2)nnc1N1CCC(C(=O)OC)CC1 ZINC000253398620 569365608 /nfs/dbraw/zinc/36/56/08/569365608.db2.gz XWYGFAOUXMCDOT-INIZCTEOSA-N 0 0 414.506 3.392 50 30 HGEARN C#CC[C@]1(C(=O)NC[C@H](C[C@@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C ZINC000253430624 569368780 /nfs/dbraw/zinc/36/87/80/569368780.db2.gz FLIYIRXSOVHLGU-LJFZDNNRSA-N 0 0 414.546 3.450 50 30 HGEARN C=CCNC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002290241 569369027 /nfs/dbraw/zinc/36/90/27/569369027.db2.gz NBJPEVWLHWTMMD-UHFFFAOYSA-N 0 0 403.442 3.089 50 30 HGEARN C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 ZINC000253502278 569382381 /nfs/dbraw/zinc/38/23/81/569382381.db2.gz XFMPZUDTDPMMJQ-PHCFPGPRSA-N 0 0 402.487 3.141 50 30 HGEARN CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2sccc2C#N)s1)C1CC1 ZINC000007936618 569384956 /nfs/dbraw/zinc/38/49/56/569384956.db2.gz NDTHZIGLDNBGHM-SECBINFHSA-N 0 0 407.546 3.496 50 30 HGEARN Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c(C)c1 ZINC000009328350 569392383 /nfs/dbraw/zinc/39/23/83/569392383.db2.gz HOFYLPSBEGDTNN-UHFFFAOYSA-N 0 0 419.510 3.460 50 30 HGEARN Cc1c2c(nc(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)c1C#N)CCC2 ZINC000027764414 569393551 /nfs/dbraw/zinc/39/35/51/569393551.db2.gz JBBLYZDAZMYYIC-OAHLLOKOSA-N 0 0 409.511 3.141 50 30 HGEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002422325 569398158 /nfs/dbraw/zinc/39/81/58/569398158.db2.gz PBLILUKPLMWFEG-YDZHTSKRSA-N 0 0 417.450 3.475 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2nc3ccccc3o2)CC1 ZINC000012976350 569405645 /nfs/dbraw/zinc/40/56/45/569405645.db2.gz VUEHNCLJJDSTMK-UHFFFAOYSA-N 0 0 404.470 3.343 50 30 HGEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000013112281 569409253 /nfs/dbraw/zinc/40/92/53/569409253.db2.gz RSDBFPVTBGBKRH-QGZVFWFLSA-N 0 0 424.460 3.381 50 30 HGEARN C[C@@H]1CN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@H](C)O1 ZINC000328590305 569414925 /nfs/dbraw/zinc/41/49/25/569414925.db2.gz LPEGZUDDQYSQOS-OWCLPIDISA-N 0 0 412.465 3.475 50 30 HGEARN CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(Oc2ncccn2)cc1)C(C)(C)O ZINC000328595206 569415845 /nfs/dbraw/zinc/41/58/45/569415845.db2.gz OBXLWWZTSFYKQN-OAHLLOKOSA-N 0 0 402.451 3.076 50 30 HGEARN N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCc2ccccc2)cc1 ZINC000019848309 569431049 /nfs/dbraw/zinc/43/10/49/569431049.db2.gz YEBBMMBCNYSYLV-UHFFFAOYSA-N 0 0 415.478 3.231 50 30 HGEARN O=C(CCN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(F)cc1)NO ZINC000020665006 571039637 /nfs/dbraw/zinc/03/96/37/571039637.db2.gz CIWYHKWLWIZQDA-UHFFFAOYSA-N 0 0 421.277 3.219 50 30 HGEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000038654309 571052936 /nfs/dbraw/zinc/05/29/36/571052936.db2.gz JRPAOEXSYQWOFZ-UHFFFAOYSA-N 0 0 414.465 3.368 50 30 HGEARN O=c1[nH]c2c3cc(Br)ccc3[nH]c2c(=O)n1N=Cc1ccc(F)cc1 ZINC000008768659 571116317 /nfs/dbraw/zinc/11/63/17/571116317.db2.gz YQXUVXLQDOGBGH-DNTJNYDQSA-N 0 0 401.195 3.367 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1 ZINC000040114866 571172529 /nfs/dbraw/zinc/17/25/29/571172529.db2.gz PHBWDZSARVZNNP-SNVBAGLBSA-N 0 0 403.364 3.054 50 30 HGEARN COCc1cc(C)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)c1C#N ZINC000008974813 571197803 /nfs/dbraw/zinc/19/78/03/571197803.db2.gz QFHWVXISQCZZNZ-UHFFFAOYSA-N 0 0 403.411 3.009 50 30 HGEARN COc1ccc(/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1 ZINC000009014214 571211256 /nfs/dbraw/zinc/21/12/56/571211256.db2.gz JYOGNLZIACJDMQ-MRXNPFEDSA-N 0 0 414.443 3.160 50 30 HGEARN CC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1Br ZINC000245284894 571222989 /nfs/dbraw/zinc/22/29/89/571222989.db2.gz URGJKUVAHIAMMT-UHFFFAOYSA-N 0 0 412.265 3.368 50 30 HGEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2OCC(C)(C)C1=O ZINC000009166905 571232927 /nfs/dbraw/zinc/23/29/27/571232927.db2.gz DCCITBYXAVEWOO-UHFFFAOYSA-N 0 0 416.499 3.434 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009187296 571235121 /nfs/dbraw/zinc/23/51/21/571235121.db2.gz PMZVSYXBDUJEDY-WFJJUKAGSA-N 0 0 420.943 3.184 50 30 HGEARN C=CCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1nc2c(s1)CCCC2 ZINC000009377357 571253035 /nfs/dbraw/zinc/25/30/35/571253035.db2.gz MMALCINCPMOTMI-UHFFFAOYSA-N 0 0 417.556 3.177 50 30 HGEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009423570 571257534 /nfs/dbraw/zinc/25/75/34/571257534.db2.gz CQSFVEWVAWQBJV-GPASRXLFSA-N 0 0 410.561 3.123 50 30 HGEARN C=CCN1C(=S)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354452 571301303 /nfs/dbraw/zinc/30/13/03/571301303.db2.gz IKQKJDPHVDEWFE-KRWDZBQOSA-N 0 0 413.459 3.221 50 30 HGEARN C=CCN(c1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(OCCOC)cc1 ZINC000078387962 571313429 /nfs/dbraw/zinc/31/34/29/571313429.db2.gz TWMVGDQJMZPELP-UHFFFAOYSA-N 0 0 408.545 3.428 50 30 HGEARN N#Cc1c2c(c(N3CCN(C(=O)c4ccco4)CC3)n3c4ccccc4nc13)CCC2 ZINC000000787981 132232728 /nfs/dbraw/zinc/23/27/28/132232728.db2.gz LYMCNMMEXMXKKR-UHFFFAOYSA-N 0 0 411.465 3.403 50 30 HGEARN COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cccc(C#N)c1 ZINC000010353821 132247946 /nfs/dbraw/zinc/24/79/46/132247946.db2.gz SFTLLYBXNVNESC-FQEVSTJZSA-N 0 0 421.478 3.212 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300585 518198365 /nfs/dbraw/zinc/19/83/65/518198365.db2.gz RBHYFNVYFYPUCN-UGJKGHESSA-N 0 0 418.515 3.060 50 30 HGEARN C#CCN1C(=O)S[C@@H](Cc2cc(OCC)c(OCC)cc2Br)C1=O ZINC000001409403 518266719 /nfs/dbraw/zinc/26/67/19/518266719.db2.gz HATGYIZCSYTOPY-HNNXBMFYSA-N 0 0 412.305 3.486 50 30 HGEARN C=C(C)CN1CCN(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)OC3)CC1 ZINC000057151382 518605525 /nfs/dbraw/zinc/60/55/25/518605525.db2.gz CQHBJSYUXUINOJ-UHFFFAOYSA-N 0 0 407.536 3.112 50 30 HGEARN C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccccc2s1 ZINC000015639984 518738371 /nfs/dbraw/zinc/73/83/71/518738371.db2.gz WQSVAHBDSHBIDS-UHFFFAOYSA-N 0 0 401.513 3.379 50 30 HGEARN C=CCN1C(=O)[C@@H]([C@@H](C)CC)NC12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036029037 518843818 /nfs/dbraw/zinc/84/38/18/518843818.db2.gz XVEQQBCZEHFSMY-MAUKXSAKSA-N 0 0 404.555 3.347 50 30 HGEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(OC)cc2)C(C)C)c1 ZINC000023770180 518956680 /nfs/dbraw/zinc/95/66/80/518956680.db2.gz UCLXTVPAPIXWNO-HXUWFJFHSA-N 0 0 402.516 3.287 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001802888 518969699 /nfs/dbraw/zinc/96/96/99/518969699.db2.gz MFJRBBBDDXPFKG-GOSISDBHSA-N 0 0 402.472 3.083 50 30 HGEARN C=CCOc1ccc(CN(C)Cc2nc(=O)c3c(C)c(C(=O)OC)sc3[nH]2)cc1 ZINC000021921593 519032914 /nfs/dbraw/zinc/03/29/14/519032914.db2.gz YKJAHPNQQATJBP-UHFFFAOYSA-N 0 0 413.499 3.276 50 30 HGEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 ZINC000024606207 519053728 /nfs/dbraw/zinc/05/37/28/519053728.db2.gz PUKNOARASAYVCO-UHFFFAOYSA-N 0 0 406.529 3.352 50 30 HGEARN C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N3CCCCCC3)nc2c1=O ZINC000072439910 519148497 /nfs/dbraw/zinc/14/84/97/519148497.db2.gz UYVVWZSMVUXIFQ-UHFFFAOYSA-N 0 0 406.486 3.374 50 30 HGEARN C=CCn1c(N2CCN(C(=O)CCCC)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012389900 519196341 /nfs/dbraw/zinc/19/63/41/519196341.db2.gz IOQYKBJYPAZRES-UHFFFAOYSA-N 0 0 414.575 3.362 50 30 HGEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1 ZINC000035655250 519253771 /nfs/dbraw/zinc/25/37/71/519253771.db2.gz HMEIGPPVTPKTES-ZDUSSCGKSA-N 0 0 415.548 3.449 50 30 HGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC3CCCC3)cc2)c(=O)c1=O ZINC000033272718 519266403 /nfs/dbraw/zinc/26/64/03/519266403.db2.gz RTMAOZZOOOYQGY-UHFFFAOYSA-N 0 0 403.482 3.070 50 30 HGEARN CC(=O)CC1(C(=O)N2CCN([C@@H](C#N)c3ccc(Br)cc3)CC2)CCC1 ZINC000241132821 519385971 /nfs/dbraw/zinc/38/59/71/519385971.db2.gz JLYRXROPLFVLMZ-SFHVURJKSA-N 0 0 418.335 3.307 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)cc2)NCc2cccnc2)cc1 ZINC000015828085 519676135 /nfs/dbraw/zinc/67/61/35/519676135.db2.gz UNKJUYXMJBXSIG-UHFFFAOYSA-N 0 0 415.497 3.233 50 30 HGEARN CC(C)c1nc(N2CCN(CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1CCC2 ZINC000020591537 519865938 /nfs/dbraw/zinc/86/59/38/519865938.db2.gz VUSUMGVNLDZOOH-UHFFFAOYSA-N 0 0 409.578 3.136 50 30 HGEARN CCOC(=O)N1CCN(CN2c3ccccc3/C(=N\c3ccc(C)cc3)C2=O)CC1 ZINC000100219471 520952620 /nfs/dbraw/zinc/95/26/20/520952620.db2.gz QVTPSSPFMNSPNN-DARPEHSRSA-N 0 0 406.486 3.194 50 30 HGEARN COc1c2c(cc3c1C=C(C(=O)c1ccc4c(c1)NC(=O)CO4)N(C)CC3)OCO2 ZINC000040309761 521886254 /nfs/dbraw/zinc/88/62/54/521886254.db2.gz UURKHOIKADRCDB-UHFFFAOYSA-N 0 0 408.410 3.116 50 30 biogenic HGEARN COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000008744342 521987152 /nfs/dbraw/zinc/98/71/52/521987152.db2.gz ATFWXFJGEMHMFC-FOKLQQMPSA-N 0 0 418.365 3.421 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1 ZINC000012468629 523564669 /nfs/dbraw/zinc/56/46/69/523564669.db2.gz WAQLEYUQXCWXSU-FQEVSTJZSA-N 0 0 401.422 3.264 50 30 HGEARN CCc1c(C(=O)Nc2ccccc2SCCC#N)cnn1-c1ccc(OC)nn1 ZINC000095944762 523704669 /nfs/dbraw/zinc/70/46/69/523704669.db2.gz PSOTWDCFVBHUDB-UHFFFAOYSA-N 0 0 408.487 3.491 50 30 HGEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000040134726 523786597 /nfs/dbraw/zinc/78/65/97/523786597.db2.gz FUHOMNSZXFSSKZ-OQTFPWBPSA-N 0 0 401.463 3.290 50 30 HGEARN COc1ccc(CC/N=C2\NN=C(c3ccc4c(c3)CCC(=O)N4)CS2)cc1OC ZINC000032869506 523913888 /nfs/dbraw/zinc/91/38/88/523913888.db2.gz UACMAYUOVVQXAF-UHFFFAOYSA-N 0 0 424.526 3.228 50 30 HGEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C[C@H](C)NC(=O)c2ccccc2)c1 ZINC000036776774 524407668 /nfs/dbraw/zinc/40/76/68/524407668.db2.gz WPGAZXXFIBQWMY-IBGZPJMESA-N 0 0 421.497 3.302 50 30 HGEARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)cc1 ZINC000040286384 524431246 /nfs/dbraw/zinc/43/12/46/524431246.db2.gz MPVHYHDCNITKHU-JOCHJYFZSA-N 0 0 420.469 3.027 50 30 HGEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC#Cc3ccccc3)cc2)C1 ZINC000032899022 525212840 /nfs/dbraw/zinc/21/28/40/525212840.db2.gz MXJKXKSXCYUGNY-RTBURBONSA-N 0 0 410.539 3.135 50 30 HGEARN Cc1ccc(S(=O)(=O)N(C)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000009360304 525494203 /nfs/dbraw/zinc/49/42/03/525494203.db2.gz RUBCDPWUNLUHRU-UHFFFAOYSA-N 0 0 424.522 3.392 50 30 HGEARN Cc1cc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035361660 525655730 /nfs/dbraw/zinc/65/57/30/525655730.db2.gz SIXFRILJVBZOPY-UHFFFAOYSA-N 0 0 410.499 3.059 50 30 HGEARN Cc1c2c(cc3c1OCN(CCN1CCOCC1)C3)C(=O)/C(=C\c1cccs1)O2 ZINC000020714124 525932700 /nfs/dbraw/zinc/93/27/00/525932700.db2.gz BQNCSAFUOPCXEW-XDHOZWIPSA-N 0 0 412.511 3.157 50 30 HGEARN Cc1ccc(C(=O)[C@@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1C ZINC000054727957 526239286 /nfs/dbraw/zinc/23/92/86/526239286.db2.gz SNJSWGYOAUKDST-HXUWFJFHSA-N 0 0 401.470 3.211 50 30 HGEARN N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020736163 526460802 /nfs/dbraw/zinc/46/08/02/526460802.db2.gz HOUYQPCOVBQUMD-QHCPKHFHSA-N 0 0 418.497 3.404 50 30 HGEARN O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000023881855 526480070 /nfs/dbraw/zinc/48/00/70/526480070.db2.gz PZUOSTXNUVMDAZ-UHFFFAOYSA-N 0 0 416.481 3.065 50 30 HGEARN N#Cc1cc2c(nc1N1CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccccc43)CC1)CCCC2 ZINC000032072229 526579972 /nfs/dbraw/zinc/57/99/72/526579972.db2.gz LRNHFWCNABJHJZ-JOCHJYFZSA-N 0 0 415.497 3.261 50 30 HGEARN NC(=O)c1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984121 527055857 /nfs/dbraw/zinc/05/58/57/527055857.db2.gz CCHIUZSGKAXPPX-UHFFFAOYSA-N 0 0 404.447 3.435 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000097968458 527274339 /nfs/dbraw/zinc/27/43/39/527274339.db2.gz PMZVSYXBDUJEDY-SFEXGQDGSA-N 0 0 420.943 3.184 50 30 HGEARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C=NNc1nc2ccccc2[nH]c1=O ZINC000008721674 527532374 /nfs/dbraw/zinc/53/23/74/527532374.db2.gz 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/nfs/dbraw/zinc/56/85/60/560568560.db2.gz QDFKUIGHNAKBKK-KCSHYBADSA-N 0 0 405.328 3.005 50 30 HGEARN C=CCN1c2ccc(Cl)cc2[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1=O ZINC000005427641 560585765 /nfs/dbraw/zinc/58/57/65/560585765.db2.gz OLVBSKSOQOBAAU-HXUWFJFHSA-N 0 0 416.817 3.250 50 30 HGEARN CCC(=O)/N=C1\NC(=O)/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)S1 ZINC000005485853 560595617 /nfs/dbraw/zinc/59/56/17/560595617.db2.gz PJNDZKQODBOPBR-ZROIWOOFSA-N 0 0 400.435 3.236 50 30 HGEARN COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000017920619 560730710 /nfs/dbraw/zinc/73/07/10/560730710.db2.gz GMYJLISUPBAUCB-HTXRYDERSA-N 0 0 422.572 3.267 50 30 HGEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000100874178 560761436 /nfs/dbraw/zinc/76/14/36/560761436.db2.gz WAMLKDKQBSMUFR-LINNUKDLSA-N 0 0 424.478 3.333 50 30 HGEARN C#CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000100875092 560761580 /nfs/dbraw/zinc/76/15/80/560761580.db2.gz UHOVSJAAONPETQ-MRCUWXFGSA-N 0 0 409.423 3.162 50 30 HGEARN Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(nc3c(C)cccn3c2=O)n1C(C)C ZINC000018060866 560774273 /nfs/dbraw/zinc/77/42/73/560774273.db2.gz JYUDTLCQWZDXKS-SZXQPVLSSA-N 0 0 411.465 3.460 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300802 560791249 /nfs/dbraw/zinc/79/12/49/560791249.db2.gz VAALHCITPYDXEV-GFGLJSBJSA-N 0 0 420.943 3.184 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102484068 560811812 /nfs/dbraw/zinc/81/18/12/560811812.db2.gz AWZVAVHPTXSBKV-XGALWYBDSA-N 0 0 423.465 3.305 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102504272 560812756 /nfs/dbraw/zinc/81/27/56/560812756.db2.gz UUJHCKRRQBDTLF-HOGKFDNTSA-N 0 0 420.509 3.139 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102650535 560819050 /nfs/dbraw/zinc/81/90/50/560819050.db2.gz JRIBFSJBJJJQLD-GFNKQVDRSA-N 0 0 414.439 3.257 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1 ZINC000102724363 560821693 /nfs/dbraw/zinc/82/16/93/560821693.db2.gz UEMPWZJADMLWEE-MRJHHRETSA-N 0 0 424.497 3.493 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c(C)c1 ZINC000102714956 560823121 /nfs/dbraw/zinc/82/31/21/560823121.db2.gz FQGLXIKVZJWYLK-GHNGSUTGSA-N 0 0 400.500 3.048 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102804034 560826842 /nfs/dbraw/zinc/82/68/42/560826842.db2.gz SWUCNAOHYGWPCP-YDJIHCHBSA-N 0 0 421.453 3.387 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000102799543 560828254 /nfs/dbraw/zinc/82/82/54/560828254.db2.gz IAVZGHGDOCTSOX-DRIIDJKOSA-N 0 0 411.429 3.435 50 30 HGEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102867022 560832721 /nfs/dbraw/zinc/83/27/21/560832721.db2.gz IZDNRBLYGMWBMN-LFVOPCPISA-N 0 0 413.470 3.008 50 30 HGEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102895159 560833188 /nfs/dbraw/zinc/83/31/88/560833188.db2.gz GLPWKHQPQYMTMH-LFVOPCPISA-N 0 0 415.511 3.302 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102895795 560833360 /nfs/dbraw/zinc/83/33/60/560833360.db2.gz FBCNINPIXZBCLE-LFVOPCPISA-N 0 0 406.394 3.324 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102933282 560835576 /nfs/dbraw/zinc/83/55/76/560835576.db2.gz CVVITORYHGNLDO-NHFXJNLRSA-N 0 0 411.454 3.080 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1 ZINC000102929991 560835907 /nfs/dbraw/zinc/83/59/07/560835907.db2.gz WFZCCSLCURXDNQ-MRJHHRETSA-N 0 0 417.465 3.404 50 30 HGEARN COc1ccc(OC)c([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1 ZINC000104169638 560849027 /nfs/dbraw/zinc/84/90/27/560849027.db2.gz UTZPZPZDXUPYOE-MRXNPFEDSA-N 0 0 417.421 3.436 50 30 HGEARN O=C1CCCC(=O)C1=CN[C@@H]1[C@@H](c2ccccc2)Nc2ncnn2[C@@H]1c1ccccc1 ZINC000104768411 560854636 /nfs/dbraw/zinc/85/46/36/560854636.db2.gz GXQJTGRLYZUDMC-DNVJHFABSA-N 0 0 413.481 3.199 50 30 HGEARN COc1cccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCc2ccncc2)c1 ZINC000045940623 568421812 /nfs/dbraw/zinc/42/18/12/568421812.db2.gz CCPHZAXJJAIOGY-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN CCOc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)cc1 ZINC000046129013 568429081 /nfs/dbraw/zinc/42/90/81/568429081.db2.gz ZFNGGAVQHZXDPM-SFHVURJKSA-N 0 0 411.458 3.191 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130929 568429309 /nfs/dbraw/zinc/42/93/09/568429309.db2.gz NLLMQBGXMMTSIZ-FQEVSTJZSA-N 0 0 410.474 3.031 50 30 HGEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)cc2)cc1OC ZINC000046132024 568429506 /nfs/dbraw/zinc/42/95/06/568429506.db2.gz QAKPDUICWYAJGO-KRWDZBQOSA-N 0 0 401.438 3.220 50 30 HGEARN CCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000048019921 568431827 /nfs/dbraw/zinc/43/18/27/568431827.db2.gz VQSNTHXTZRYHIY-UHFFFAOYSA-N 0 0 406.486 3.475 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000000795068 568480947 /nfs/dbraw/zinc/48/09/47/568480947.db2.gz BUYQAEINGYVCSH-KUHUBIRLSA-N 0 0 413.426 3.141 50 30 HGEARN COC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(C#N)c1C ZINC000000800710 568483876 /nfs/dbraw/zinc/48/38/76/568483876.db2.gz OEELJJUYHQCWHJ-UHFFFAOYSA-N 0 0 404.835 3.458 50 30 aggregator HGEARN CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000020445067 568608319 /nfs/dbraw/zinc/60/83/19/568608319.db2.gz FXQSLSACKSBXJG-HYLQGWQCSA-N 0 0 414.980 3.373 50 30 HGEARN C=CCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002938280 568608816 /nfs/dbraw/zinc/60/88/16/568608816.db2.gz FHGVNLIHJMVVMU-UHFFFAOYSA-N 0 0 413.326 3.487 50 30 HGEARN COc1cc([C@@H](NC(=O)COc2ccccc2C#N)C(F)(F)F)cc(OC)c1OC ZINC000095466240 568624133 /nfs/dbraw/zinc/62/41/33/568624133.db2.gz GPBGIEKTUJROAF-LJQANCHMSA-N 0 0 424.375 3.383 50 30 HGEARN CN(C)C(=O)CC1CCN(C(=O)c2cccc(OCc3ccccc3C#N)c2)CC1 ZINC000095469049 568625257 /nfs/dbraw/zinc/62/52/57/568625257.db2.gz CRSKYBKEVZPJMF-UHFFFAOYSA-N 0 0 405.498 3.468 50 30 HGEARN COc1cc(N=C2NC(=O)SC2=Cc2cccc(OCC(N)=O)c2)cc(OC)c1 ZINC000095478110 568631531 /nfs/dbraw/zinc/63/15/31/568631531.db2.gz XIGXEUXWMVNOLG-REZTVBANSA-N 0 0 413.455 3.300 50 30 HGEARN COc1ccc([C@@H](C#N)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1 ZINC000095943735 568662913 /nfs/dbraw/zinc/66/29/13/568662913.db2.gz SFZUZGDTOGZXJH-GOSISDBHSA-N 0 0 423.897 3.059 50 30 HGEARN Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)cn1 ZINC000095998498 568679695 /nfs/dbraw/zinc/67/96/95/568679695.db2.gz GYODFKFVDQIYJH-OAQYLSRUSA-N 0 0 401.470 3.029 50 30 HGEARN COc1ccc(Cl)c2c(=O)c3c([nH]c12)CCN(CC(=O)Nc1cccc(C#N)c1)C3 ZINC000096326916 568734823 /nfs/dbraw/zinc/73/48/23/568734823.db2.gz RFEXSKOUOBOJET-UHFFFAOYSA-N 0 0 422.872 3.471 50 30 HGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)sc2C1 ZINC000021735071 568752140 /nfs/dbraw/zinc/75/21/40/568752140.db2.gz HQAQSYPEHDZEIF-ZDUSSCGKSA-N 0 0 421.526 3.052 50 30 HGEARN CCOc1c(Br)cc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)cc1OC ZINC000000959407 568758274 /nfs/dbraw/zinc/75/82/74/568758274.db2.gz QVDKZOCPXPNCQB-OAHLLOKOSA-N 0 0 407.268 3.326 50 30 HGEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]21C ZINC000257357545 568818193 /nfs/dbraw/zinc/81/81/93/568818193.db2.gz OTBHQPRZABRZMT-ZBWDLRKKSA-N 0 0 416.489 3.272 50 30 HGEARN N#CC1(NC(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)CCCCC1 ZINC000005984237 568834129 /nfs/dbraw/zinc/83/41/29/568834129.db2.gz QNTJCPBOQBNUKV-UHFFFAOYSA-N 0 0 420.465 3.182 50 30 HGEARN N#Cc1cccc(C(=O)Cn2c3ccsc3c(=O)n(CCc3ccccc3)c2=O)c1 ZINC000057486243 568842178 /nfs/dbraw/zinc/84/21/78/568842178.db2.gz NVAKDRJBPGVGHB-UHFFFAOYSA-N 0 0 415.474 3.222 50 30 HGEARN Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c1C ZINC000003264647 568869861 /nfs/dbraw/zinc/86/98/61/568869861.db2.gz TZSXQBYADWTYFT-UHFFFAOYSA-N 0 0 410.499 3.374 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000058129334 568888759 /nfs/dbraw/zinc/88/87/59/568888759.db2.gz BEKWRDOTKSHFCD-UHFFFAOYSA-N 0 0 423.436 3.340 50 30 HGEARN N#Cc1ccc(Cn2c3ccc(S(N)(=O)=O)cc3nc2-c2ccc(C#N)cc2)cc1 ZINC000058168621 568894380 /nfs/dbraw/zinc/89/43/80/568894380.db2.gz OUGQCCWFNJAYMZ-UHFFFAOYSA-N 0 0 413.462 3.142 50 30 HGEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1 ZINC000004148402 568916704 /nfs/dbraw/zinc/91/67/04/568916704.db2.gz UTIKDUCGNWIQFV-VQIMIIECSA-N 0 0 419.524 3.439 50 30 HGEARN CC#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(C(C)=O)CC2)c(OC)c1 ZINC000076973267 568924033 /nfs/dbraw/zinc/92/40/33/568924033.db2.gz HRWFWPYEKSSCCX-UHFFFAOYSA-N 0 0 424.497 3.344 50 30 HGEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cnn(C)c3)CC(=O)O4)C2=O)cc1 ZINC000218125079 568926259 /nfs/dbraw/zinc/92/62/59/568926259.db2.gz GWQBPUCXONKGNR-DUPIZPNJSA-N 0 0 402.406 3.486 50 30 biogenic HGEARN COc1cc(CCNC(C)=O)c(C(=O)/C=C/c2cccc(OC)c2OC)cc1OC ZINC000004041160 568935847 /nfs/dbraw/zinc/93/58/47/568935847.db2.gz PVPFNLNLTHQHNC-MDZDMXLPSA-N 0 0 413.470 3.296 50 30 biogenic HGEARN CCOc1ccccc1/C=N/N1CC(=O)N2CCc3c4ccccc4[nH]c3[C@]2(C)C1=O ZINC000004064179 568937274 /nfs/dbraw/zinc/93/72/74/568937274.db2.gz GRWHRRIQAMPUAM-FYWXSZBBSA-N 0 0 416.481 3.043 50 30 biogenic HGEARN COc1ccc(-n2nc(NC(=O)Nc3ccccc3OC)c(C)c(C#N)c2=O)cc1 ZINC000001425326 568939001 /nfs/dbraw/zinc/93/90/01/568939001.db2.gz QZPMDHUKTIZJTK-UHFFFAOYSA-N 0 0 405.414 3.074 50 30 HGEARN COc1cc(OC)c([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000001432923 568941248 /nfs/dbraw/zinc/94/12/48/568941248.db2.gz BWHOBLYAOBHNTK-AWEZNQCLSA-N 0 0 402.491 3.148 50 30 HGEARN COCc1cc(C)nc(N=NCc2cc(Br)c(O)c(OC)c2)c1C#N ZINC000004180545 568949221 /nfs/dbraw/zinc/94/92/21/568949221.db2.gz IBBAJZAMJVFNNY-DNTJNYDQSA-N 0 0 405.252 3.331 50 30 HGEARN CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(=O)OC)C1 ZINC000004280335 568958722 /nfs/dbraw/zinc/95/87/22/568958722.db2.gz WWGWKTZHBJXFFO-UHFFFAOYSA-N 0 0 413.455 3.173 50 30 HGEARN N#Cc1cccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000007978416 568963151 /nfs/dbraw/zinc/96/31/51/568963151.db2.gz RPVOISRGJGKROS-UHFFFAOYSA-N 0 0 412.515 3.174 50 30 HGEARN C=CCNc1nc([C@]2(C)C[C@]3(C[C@H](COCCCCC)OC3=O)C(=O)O2)cs1 ZINC000004112357 568963305 /nfs/dbraw/zinc/96/33/05/568963305.db2.gz DBUYRAXJGMLGTE-UAOJZALGSA-N 0 0 408.520 3.412 50 30 HGEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000008195799 568976693 /nfs/dbraw/zinc/97/66/93/568976693.db2.gz FAJQECJDROUZDC-POKNLVKOSA-N 0 0 400.529 3.292 50 30 HGEARN CC(=O)c1ccc(N2CCN([C@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1 ZINC000012807272 568979895 /nfs/dbraw/zinc/97/98/95/568979895.db2.gz LLTATDYDPBPDSU-LJQANCHMSA-N 0 0 404.514 3.347 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccncc1 ZINC000009427157 568986723 /nfs/dbraw/zinc/98/67/23/568986723.db2.gz FZNNTRFMFSDFNI-UHFFFAOYSA-N 0 0 423.498 3.434 50 30 HGEARN O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCCCN1Cc1cc(C#CCO)cs1 ZINC000012224672 568994202 /nfs/dbraw/zinc/99/42/02/568994202.db2.gz DTGQMDOSLCBYNG-JOCHJYFZSA-N 0 0 420.538 3.271 50 30 HGEARN C=CCOc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1OC ZINC000013769866 569000931 /nfs/dbraw/zinc/00/09/31/569000931.db2.gz FLRJPIAIXHWNOY-HUHIGAQKSA-N 0 0 419.466 3.322 50 30 HGEARN C=CCn1c(S[C@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccncc1 ZINC000014076076 569001503 /nfs/dbraw/zinc/00/15/03/569001503.db2.gz FHARCQBNVYBOGU-KRWDZBQOSA-N 0 0 422.514 3.205 50 30 HGEARN C=C(C)CSc1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)s1 ZINC000014247889 569002362 /nfs/dbraw/zinc/00/23/62/569002362.db2.gz DMYQIFAPKNFUFM-LBPRGKRZSA-N 0 0 409.558 3.255 50 30 HGEARN C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3 ZINC000016995332 569005477 /nfs/dbraw/zinc/00/54/77/569005477.db2.gz LZFMLENFCDOJAP-GFCCVEGCSA-N 0 0 415.540 3.371 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccncc1 ZINC000000731699 569006042 /nfs/dbraw/zinc/00/60/42/569006042.db2.gz HALFGOFYPXWITJ-UHFFFAOYSA-N 0 0 408.487 3.215 50 30 HGEARN C#CCN1C(=O)S[C@H](Cc2cc(OCC)c(OCC)cc2Br)C1=O ZINC000001409404 569006600 /nfs/dbraw/zinc/00/66/00/569006600.db2.gz HATGYIZCSYTOPY-OAHLLOKOSA-N 0 0 412.305 3.486 50 30 HGEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000015786611 569007641 /nfs/dbraw/zinc/00/76/41/569007641.db2.gz FGXDZPDTSOZHEB-UHFFFAOYSA-N 0 0 410.518 3.402 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2C)cc1 ZINC000015828158 569011839 /nfs/dbraw/zinc/01/18/39/569011839.db2.gz GTBIFKONESMXMM-OAQYLSRUSA-N 0 0 422.529 3.316 50 30 HGEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnnn1C1CC1 ZINC000012889621 569019911 /nfs/dbraw/zinc/01/99/11/569019911.db2.gz ZCUUYDPMBIDNIN-UHFFFAOYSA-N 0 0 414.354 3.139 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000015894380 569019971 /nfs/dbraw/zinc/01/99/71/569019971.db2.gz GIYIGOFMLVUBPI-XCJAOTHZSA-N 0 0 418.515 3.060 50 30 HGEARN N#Cc1c(N)nc(N2CCC[C@H](O)C2)c(C#N)c1[C@H](C#N)Cc1ccc(F)cc1Cl ZINC000012900387 569020721 /nfs/dbraw/zinc/02/07/21/569020721.db2.gz VVOGDOXCMLHAHO-ZFWWWQNUSA-N 0 0 424.867 3.011 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(O)c2)cc1 ZINC000012970064 569039721 /nfs/dbraw/zinc/03/97/21/569039721.db2.gz RWEIJBHZXQLBOG-ICSRJNTNSA-N 0 0 409.438 3.158 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 ZINC000104187833 569050348 /nfs/dbraw/zinc/05/03/48/569050348.db2.gz KZVHMRHUBYYIIT-YDJIHCHBSA-N 0 0 402.454 3.099 50 30 HGEARN C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1ccco1 ZINC000006453245 569053493 /nfs/dbraw/zinc/05/34/93/569053493.db2.gz XKNRBADSIXUHCW-UHFFFAOYSA-N 0 0 404.473 3.303 50 30 HGEARN CCOC(=O)CNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N ZINC000016682807 569070263 /nfs/dbraw/zinc/07/02/63/569070263.db2.gz CQOITUSIYWTJKZ-UHFFFAOYSA-N 0 0 413.377 3.003 50 30 HGEARN CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1c(F)cccc1F ZINC000006639673 569077935 /nfs/dbraw/zinc/07/79/35/569077935.db2.gz HGJUVJRVSQPGOF-UHFFFAOYSA-N 0 0 406.820 3.389 50 30 HGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cc2nc3nc(C)cc(C)n3n2)c1C#N ZINC000006758470 569113067 /nfs/dbraw/zinc/11/30/67/569113067.db2.gz UZJLKRMTKSCGEZ-UHFFFAOYSA-N 0 0 413.485 3.261 50 30 HGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000006786189 569121325 /nfs/dbraw/zinc/12/13/25/569121325.db2.gz UZIRLOIDZCXFET-OAQYLSRUSA-N 0 0 423.465 3.485 50 30 HGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000006786603 569121348 /nfs/dbraw/zinc/12/13/48/569121348.db2.gz RFWYCOJIWPBLOG-AZUAARDMSA-N 0 0 409.438 3.158 50 30 HGEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1O ZINC000006793332 569124822 /nfs/dbraw/zinc/12/48/22/569124822.db2.gz SEUVJJIZRGLOPN-LJQANCHMSA-N 0 0 403.438 3.444 50 30 HGEARN C=CCOc1ccc(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000006810985 569135882 /nfs/dbraw/zinc/13/58/82/569135882.db2.gz QNFCDVFPDODTCU-IBGZPJMESA-N 0 0 403.475 3.220 50 30 HGEARN Cc1ccc(C(=O)N2CCC(CCNS(=O)(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000065007388 569152997 /nfs/dbraw/zinc/15/29/97/569152997.db2.gz KOACSEOIKOVHBD-UHFFFAOYSA-N 0 0 411.527 3.088 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)c3nnc(-c4cccs4)o3)cc2C1=O ZINC000006847500 569153992 /nfs/dbraw/zinc/15/39/92/569153992.db2.gz HSSKJTXKBKVCSA-NSHDSACASA-N 0 0 409.423 3.498 50 30 HGEARN N#Cc1ccc(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)cc1 ZINC000065115308 569179381 /nfs/dbraw/zinc/17/93/81/569179381.db2.gz LQBAFHXRKGZXTH-UHFFFAOYSA-N 0 0 410.455 3.126 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N2CCc3nc(-c4ccc(Cl)cc4)ncc3C2)c1 ZINC000065169175 569189081 /nfs/dbraw/zinc/18/90/81/569189081.db2.gz MCQIAQOULZTHQH-UHFFFAOYSA-N 0 0 410.886 3.416 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(C(=O)NC4CC4)cc3)C2)cc1 ZINC000065179337 569190398 /nfs/dbraw/zinc/19/03/98/569190398.db2.gz SBLLUVDIKPSGRY-SFHVURJKSA-N 0 0 403.482 3.382 50 30 HGEARN Cc1c(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)cnn1-c1ccccc1Cl ZINC000170618688 569247994 /nfs/dbraw/zinc/24/79/94/569247994.db2.gz AACGVDUAKIJNHV-UHFFFAOYSA-N 0 0 406.877 3.063 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)cc1 ZINC000007564533 569250834 /nfs/dbraw/zinc/25/08/34/569250834.db2.gz YBASCWIVJZELAQ-UHFFFAOYSA-N 0 0 407.245 3.402 50 30 HGEARN Cc1cccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1 ZINC000013577315 569256237 /nfs/dbraw/zinc/25/62/37/569256237.db2.gz XGQSEEDPKJAPDT-INIZCTEOSA-N 0 0 403.467 3.017 50 30 HGEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000013845684 569258024 /nfs/dbraw/zinc/25/80/24/569258024.db2.gz ZKTOCGRUOMVFLR-UHFFFAOYSA-N 0 0 417.516 3.239 50 30 HGEARN O=C1CN(/N=C/c2cccc3ccccc23)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002095493 569280909 /nfs/dbraw/zinc/28/09/09/569280909.db2.gz KZPGQEWGQDVQRE-NSZYMRRGSA-N 0 0 408.461 3.451 50 30 HGEARN NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl ZINC000002543991 569288452 /nfs/dbraw/zinc/28/84/52/569288452.db2.gz CNMCMVUWSVAEAB-UFWORHAWSA-N 0 0 412.696 3.489 50 30 HGEARN COC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000252614472 569301238 /nfs/dbraw/zinc/30/12/38/569301238.db2.gz JJZOINXDVDKCPP-INIZCTEOSA-N 0 0 415.446 3.202 50 30 HGEARN CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]32C)O1 ZINC000071770542 569359024 /nfs/dbraw/zinc/35/90/24/569359024.db2.gz RZXSSIOLRGVQEQ-QZYRMFHNSA-N 0 0 418.530 3.164 50 30 HGEARN CCC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000253498779 569381962 /nfs/dbraw/zinc/38/19/62/569381962.db2.gz VGZRXZORRFZAKE-XAEOGASESA-N 0 0 416.489 3.416 50 30 biogenic HGEARN C=C1C[C@@H]2[C@H]3CC[C@]4(OCO[C@@]45COCO5)[C@]3(C)[C@H](O)C[C@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000253531541 569382751 /nfs/dbraw/zinc/38/27/51/569382751.db2.gz JELAKEHTKUBQNW-CGJRHAEYSA-N 0 0 416.514 3.099 50 30 HGEARN C=CCn1c(N)c(C(=O)NCCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002376448 569389472 /nfs/dbraw/zinc/38/94/72/569389472.db2.gz MSEZIPYQROZMIJ-UHFFFAOYSA-N 0 0 401.470 3.334 50 30 HGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1 ZINC000012892711 569404556 /nfs/dbraw/zinc/40/45/56/569404556.db2.gz RCYWDQQFIKJOTR-NRFANRHFSA-N 0 0 407.466 3.449 50 30 biogenic HGEARN Cc1ccc(S(=O)(=O)Oc2cc(N)nc(SCc3ccc(C#N)cc3)n2)cc1 ZINC000002453019 569405513 /nfs/dbraw/zinc/40/55/13/569405513.db2.gz HWEJGHMXMGRFOB-UHFFFAOYSA-N 0 0 412.496 3.299 50 30 HGEARN C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O ZINC000013147713 569409951 /nfs/dbraw/zinc/40/99/51/569409951.db2.gz SQWMHPVAWDOYRT-IBGZPJMESA-N 0 0 417.252 3.271 50 30 HGEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000070664633 569413165 /nfs/dbraw/zinc/41/31/65/569413165.db2.gz YVPGZUWNVLRAKT-ZGAZGHAMSA-N 0 0 402.462 3.026 50 30 biogenic HGEARN COC(=O)Cc1ccccc1CNC(=O)C1CCN(C(=O)COc2ccccc2)CC1 ZINC000328589873 569414945 /nfs/dbraw/zinc/41/49/45/569414945.db2.gz LVVHOGRKPXRLMW-UHFFFAOYSA-N 0 0 424.497 3.176 50 30 HGEARN CCOC(=O)c1n[nH]c([C@@H](CC(C)C)NC(=O)c2cc(CC(C)C)[nH]c(=O)c2)n1 ZINC000328594504 569415827 /nfs/dbraw/zinc/41/58/27/569415827.db2.gz PDBUDXDCHUQRRX-OAHLLOKOSA-N 0 0 403.483 3.373 50 30 HGEARN CCOC(=O)c1cc(C(F)(F)F)sc1NC(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000328595880 569416004 /nfs/dbraw/zinc/41/60/04/569416004.db2.gz INULYUCWNFPRAT-UHFFFAOYSA-N 0 0 421.357 3.074 50 30 HGEARN Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c1C#N ZINC000019355309 569420158 /nfs/dbraw/zinc/42/01/58/569420158.db2.gz YFMVGJVVVPEPIB-QFIPXVFZSA-N 0 0 421.407 3.298 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002463647 569433210 /nfs/dbraw/zinc/43/32/10/569433210.db2.gz DEPUGKQLRNCGKM-UGSOOPFHSA-N 0 0 416.499 3.472 50 30 HGEARN COc1ccc(-c2ccc(/C=C3/SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1 ZINC000019893031 569433266 /nfs/dbraw/zinc/43/32/66/569433266.db2.gz LFCXGCRJLFPHJD-HMMYKYKNSA-N 0 0 422.510 3.457 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002463650 569433289 /nfs/dbraw/zinc/43/32/89/569433289.db2.gz DEPUGKQLRNCGKM-SCLBCKFNSA-N 0 0 416.499 3.472 50 30 HGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000008573567 571082303 /nfs/dbraw/zinc/08/23/03/571082303.db2.gz KOEYOXCHRWUGOI-MRXNPFEDSA-N 0 0 416.890 3.272 50 30 HGEARN N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000008726540 571108588 /nfs/dbraw/zinc/10/85/88/571108588.db2.gz BUPMMOXQBOXIMA-UHFFFAOYSA-N 0 0 419.890 3.014 50 30 HGEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4[nH]cnc4C3)c(=O)oc2c1C ZINC000008764779 571115012 /nfs/dbraw/zinc/11/50/12/571115012.db2.gz UWVSLTWQSAXHRB-UHFFFAOYSA-N 0 0 407.470 3.215 50 30 biogenic HGEARN COc1cccc(Nc2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)s2)c1 ZINC000040114157 571171775 /nfs/dbraw/zinc/17/17/75/571171775.db2.gz OMRPMMDZZKRUSM-UHFFFAOYSA-N 0 0 411.472 3.203 50 30 HGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3F)n1C(C)C)c2=O ZINC000009169226 571233455 /nfs/dbraw/zinc/23/34/55/571233455.db2.gz IAINSHUEMTZIAW-NHFJDJAPSA-N 0 0 415.428 3.290 50 30 HGEARN N#CCCN(C(=O)CSc1nnnn1-c1cccc(Cl)c1)c1ccc(F)cc1 ZINC000009172063 571234059 /nfs/dbraw/zinc/23/40/59/571234059.db2.gz MWASJXHFRCWDIA-UHFFFAOYSA-N 0 0 416.869 3.494 50 30 HGEARN COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009451195 571260002 /nfs/dbraw/zinc/26/00/02/571260002.db2.gz TUFAJDZGNWNUAY-HFJCDAHVSA-N 0 0 422.572 3.267 50 30 HGEARN O=C(Nc1cccc(Cl)c1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009530059 571266745 /nfs/dbraw/zinc/26/67/45/571266745.db2.gz GMVDRZZNDRAHFG-JKSUJKDBSA-N 0 0 421.931 3.082 50 30 HGEARN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3nnnn32)c1 ZINC000009660417 571277204 /nfs/dbraw/zinc/27/72/04/571277204.db2.gz JSQPSTVFVCFQQL-SPLOXXLWSA-N 0 0 403.442 3.106 50 30 HGEARN Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009941016 571291014 /nfs/dbraw/zinc/29/10/14/571291014.db2.gz TVERZJUZHOTHHA-MOPGFXCFSA-N 0 0 415.902 3.128 50 30 HGEARN Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)c1 ZINC000002330025 132252610 /nfs/dbraw/zinc/25/26/10/132252610.db2.gz CRSUXYCHOBWEKA-HXUWFJFHSA-N 0 0 422.510 3.122 50 30 HGEARN Cc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1 ZINC000014146753 132459969 /nfs/dbraw/zinc/45/99/69/132459969.db2.gz JNHKJRSFXULFFH-KRWDZBQOSA-N 0 0 406.486 3.357 50 30 HGEARN C=CCN(Cc1ccc(OC)cc1)C(=O)Cc1c(C)nc2nc(SC)nn2c1C ZINC000055891517 518781885 /nfs/dbraw/zinc/78/18/85/518781885.db2.gz CWVQNGJOVMKYFQ-UHFFFAOYSA-N 0 0 411.531 3.229 50 30 HGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(C)=O ZINC000036039675 518793632 /nfs/dbraw/zinc/79/36/32/518793632.db2.gz CUZFOWIVHBGIFI-UHFFFAOYSA-N 0 0 403.548 3.356 50 30 HGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872148 518837132 /nfs/dbraw/zinc/83/71/32/518837132.db2.gz AOUUTMBAUJGOSD-FQEVSTJZSA-N 0 0 423.469 3.364 50 30 HGEARN C=CCN1C(=O)[C@@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020677027 518844448 /nfs/dbraw/zinc/84/44/48/518844448.db2.gz DPCWBWBYKOCBJK-HXUWFJFHSA-N 0 0 417.387 3.159 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)cc1 ZINC000025013513 518957539 /nfs/dbraw/zinc/95/75/39/518957539.db2.gz KMHHBWGAKLWLLN-UHFFFAOYSA-N 0 0 410.499 3.206 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(-c3cccs3)on2)cc1 ZINC000011982390 518957852 /nfs/dbraw/zinc/95/78/52/518957852.db2.gz ZCJRAIAEQAOFAP-UHFFFAOYSA-N 0 0 404.469 3.224 50 30 HGEARN C=CCn1c(-c2ccoc2C)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S ZINC000024976160 519151127 /nfs/dbraw/zinc/15/11/27/519151127.db2.gz DZWAGPFFMZFVOJ-UHFFFAOYSA-N 0 0 421.530 3.215 50 30 HGEARN C=CCn1c(=O)c2c(ncn2[C@@H](C)c2ccccc2)n(-c2cccc(OC)c2)c1=O ZINC000034693872 519157829 /nfs/dbraw/zinc/15/78/29/519157829.db2.gz MSCIUYKANLNVNF-INIZCTEOSA-N 0 0 402.454 3.153 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccncc1 ZINC000006907696 519250727 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CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000004436213 557555380 /nfs/dbraw/zinc/55/53/80/557555380.db2.gz LCKHMQBBMNLYMP-INIZCTEOSA-N 0 0 416.503 3.438 50 30 HGEARN COc1cc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc1OC ZINC000004716089 557586095 /nfs/dbraw/zinc/58/60/95/557586095.db2.gz SWOSKLOMEAWWPB-QGZVFWFLSA-N 0 0 402.476 3.048 50 30 HGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1Cl ZINC000004814226 557601266 /nfs/dbraw/zinc/60/12/66/557601266.db2.gz CONJCXMEXIYVTE-HNNXBMFYSA-N 0 0 405.841 3.375 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000004915338 557613772 /nfs/dbraw/zinc/61/37/72/557613772.db2.gz PTUSYTRQFXPLCY-CVEARBPZSA-N 0 0 421.449 3.437 50 30 HGEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000004915773 557613935 /nfs/dbraw/zinc/61/39/35/557613935.db2.gz STKIJXGXZBCVCN-HOTGVXAUSA-N 0 0 423.465 3.422 50 30 HGEARN COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC[C@H]3CCCO3)cc2)cc1 ZINC000005041994 557628925 /nfs/dbraw/zinc/62/89/25/557628925.db2.gz FOEVNTIXABIFRZ-QGZVFWFLSA-N 0 0 421.544 3.373 50 30 HGEARN CC(=O)c1ccc(-n2c(O)cc(SC(N)=NN=C(C)c3cccs3)c2O)cc1 ZINC000005073871 557634168 /nfs/dbraw/zinc/63/41/68/557634168.db2.gz KSESBVLOUUQGAQ-XYHOIZSOSA-N 0 0 414.512 3.055 50 30 HGEARN Cc1ccc(C)c(OCC(=O)ONC(=N)c2ccc(I)cc2)c1 ZINC000006797266 557721676 /nfs/dbraw/zinc/72/16/76/557721676.db2.gz TVTCYDYQUCTODJ-UHFFFAOYSA-N 0 0 424.238 3.151 50 30 HGEARN Cn1cc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2ccc(Cl)cc2)cn1 ZINC000002730748 557754054 /nfs/dbraw/zinc/75/40/54/557754054.db2.gz UUUMLJOSJYORGZ-CYBMUJFWSA-N 0 0 408.771 3.379 50 30 HGEARN Cn1ncc(/N=C/c2cccn2-c2cccc([N+](=O)[O-])c2)c1C(=O)NCc1ccco1 ZINC000002798260 557762142 /nfs/dbraw/zinc/76/21/42/557762142.db2.gz IVBPIMPGXFFHLG-WSDLNYQXSA-N 0 0 418.413 3.393 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000009007880 557818886 /nfs/dbraw/zinc/81/88/86/557818886.db2.gz CMAGXEFADNTPEL-LJQANCHMSA-N 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COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c(OC)c1 ZINC000010672806 558342334 /nfs/dbraw/zinc/34/23/34/558342334.db2.gz QHEDPEHPTAHEGQ-UHFFFAOYSA-N 0 0 414.483 3.062 50 30 HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc(F)c1 ZINC000020309188 558354859 /nfs/dbraw/zinc/35/48/59/558354859.db2.gz GQCJEEDRFWKYBC-SFHVURJKSA-N 0 0 418.852 3.325 50 30 HGEARN CCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC2=O)cc1 ZINC000013425454 558532461 /nfs/dbraw/zinc/53/24/61/558532461.db2.gz PSSKJPBMZWQZNC-ATVHPVEESA-N 0 0 402.497 3.343 50 30 HGEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC(C)=O ZINC000013563156 558540576 /nfs/dbraw/zinc/54/05/76/558540576.db2.gz UHPABRWOQMBCKG-BUVRLJJBSA-N 0 0 411.502 3.089 50 30 HGEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)ccc1O ZINC000005245912 558548315 /nfs/dbraw/zinc/54/83/15/558548315.db2.gz GYRYIMONVUTSFA-YEJXKQKISA-N 0 0 404.426 3.114 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccc5c(c4)OCO5)CC3=O)n2)cc1 ZINC000013656013 558559089 /nfs/dbraw/zinc/55/90/89/558559089.db2.gz BODZAWPUBYICBF-UHFFFAOYSA-N 0 0 421.478 3.260 50 30 HGEARN CCCN(CCC)c1ccc(/C=N\N=C(\C)c2nnn(-c3nonc3N)c2C)cc1 ZINC000004455869 558590148 /nfs/dbraw/zinc/59/01/48/558590148.db2.gz CDNRPBAJFKYWRY-SJZPPUTKSA-N 0 0 409.498 3.010 50 30 HGEARN C[C@@H]1c2cccc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2O[C@H]1C ZINC000014116687 558621735 /nfs/dbraw/zinc/62/17/35/558621735.db2.gz ZCYSZGHOUBRBAI-KBPBESRZSA-N 0 0 413.499 3.294 50 30 HGEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2ccc3c(c2)OCO3)S1 ZINC000004551544 558701463 /nfs/dbraw/zinc/70/14/63/558701463.db2.gz LQQJRUQOCCPFFG-QBEKEKFNSA-N 0 0 413.455 3.014 50 30 HGEARN N#Cc1ccc(CN2CCN(C(=O)c3occc3COc3ccccc3)CC2=O)cc1 ZINC000072297330 558749796 /nfs/dbraw/zinc/74/97/96/558749796.db2.gz SBCVJYFNDMHWDT-UHFFFAOYSA-N 0 0 415.449 3.215 50 30 HGEARN CCCCN1c2ccc(Cl)cc2/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1=O ZINC000016192703 558777155 /nfs/dbraw/zinc/77/71/55/558777155.db2.gz QEDZVSMFDYHHOG-DYTRJAOYSA-N 0 0 405.907 3.478 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OC)c2)cc1 ZINC000016734495 558802587 /nfs/dbraw/zinc/80/25/87/558802587.db2.gz MOVQTDZOBPPIHA-NRFANRHFSA-N 0 0 423.465 3.485 50 30 HGEARN CCN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000018043057 558829949 /nfs/dbraw/zinc/82/99/49/558829949.db2.gz CUKKVGBNYCHXHR-KRWDZBQOSA-N 0 0 415.446 3.217 50 30 HGEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)CN(C[C@@H]1CCCO1)CO3 ZINC000013691977 558855934 /nfs/dbraw/zinc/85/59/34/558855934.db2.gz BQLLHLAEBMJMAO-HBYKXQRASA-N 0 0 407.422 3.362 50 30 HGEARN CN1C(=O)C(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)N(C)C1=S ZINC000004675269 558886979 /nfs/dbraw/zinc/88/69/79/558886979.db2.gz PLQOLKNSKJADCB-UHFFFAOYSA-N 0 0 414.490 3.160 50 30 HGEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000004690350 558899738 /nfs/dbraw/zinc/89/97/38/558899738.db2.gz INYBUPDGVUZIDH-GOTYSUTNSA-N 0 0 415.490 3.492 50 30 HGEARN Cc1cccc(-c2nc(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)no2)c1 ZINC000033169430 558902712 /nfs/dbraw/zinc/90/27/12/558902712.db2.gz FWMQVJNXJQQWID-UHFFFAOYSA-N 0 0 408.483 3.485 50 30 HGEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H](C#N)C3)nc2c1=O ZINC000072431677 558979382 /nfs/dbraw/zinc/97/93/82/558979382.db2.gz AHCQHKGGLANPHZ-HNNXBMFYSA-N 0 0 421.888 3.378 50 30 HGEARN CN(CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1ccccc1Br ZINC000023078359 558999532 /nfs/dbraw/zinc/99/95/32/558999532.db2.gz HKTYHTJSZKRTMW-UHFFFAOYSA-N 0 0 415.291 3.220 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cccc(OC)c1 ZINC000004736043 559034979 /nfs/dbraw/zinc/03/49/79/559034979.db2.gz UFRNODPWCOJQBB-UHFFFAOYSA-N 0 0 402.505 3.030 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 ZINC000014015640 559141417 /nfs/dbraw/zinc/14/14/17/559141417.db2.gz FHAAMGNZJQXTIV-UHFFFAOYSA-N 0 0 409.511 3.086 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000014182971 559154990 /nfs/dbraw/zinc/15/49/90/559154990.db2.gz NYGFOWAEMZDXST-GFCCVEGCSA-N 0 0 421.519 3.143 50 30 HGEARN C=CCc1ccccc1OC[C@@H](O)Cn1cnc2ccc(Br)cc2c1=O ZINC000014202374 559156703 /nfs/dbraw/zinc/15/67/03/559156703.db2.gz RMEQPKVFARRSSD-INIZCTEOSA-N 0 0 415.287 3.327 50 30 HGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 ZINC000014240523 559161353 /nfs/dbraw/zinc/16/13/53/559161353.db2.gz BFOJGIVBJDIUJI-CQSZACIVSA-N 0 0 408.483 3.411 50 30 HGEARN COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000014303233 559163636 /nfs/dbraw/zinc/16/36/36/559163636.db2.gz MTUVFFKTVQMTHR-IBGZPJMESA-N 0 0 414.849 3.156 50 30 HGEARN Cc1c(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc(C#N)n1C ZINC000150426819 559165013 /nfs/dbraw/zinc/16/50/13/559165013.db2.gz JLDPLKBAPIBTAS-UHFFFAOYSA-N 0 0 411.465 3.409 50 30 HGEARN C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2 ZINC000023617316 559178164 /nfs/dbraw/zinc/17/81/64/559178164.db2.gz YVPQPDMFAQJSKP-VZLUNSFSSA-N 0 0 415.559 3.045 50 30 HGEARN C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1ccc2ccccc2c1 ZINC000023617448 559178212 /nfs/dbraw/zinc/17/82/12/559178212.db2.gz CXLLIPQZIFTEDT-MRXNPFEDSA-N 0 0 407.495 3.355 50 30 HGEARN COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1Br ZINC000023797028 559181077 /nfs/dbraw/zinc/18/10/77/559181077.db2.gz PHQDYOJTTZRQQM-UHFFFAOYSA-N 0 0 414.303 3.287 50 30 HGEARN CSc1nc(N)nc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1C#N ZINC000005178021 559289174 /nfs/dbraw/zinc/28/91/74/559289174.db2.gz NQBXRJHNVVYBRR-JIEKGTPASA-N 0 0 417.604 3.466 50 30 HGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005181861 559289872 /nfs/dbraw/zinc/28/98/72/559289872.db2.gz WUWINNPFZLNBDQ-PQKGRCELSA-N 0 0 407.344 3.395 50 30 HGEARN C=CCN(C(=O)CSc1nc2c(nc[nH]c2=O)n1-c1ccccc1)c1ccccc1 ZINC000012363487 560211639 /nfs/dbraw/zinc/21/16/39/560211639.db2.gz GNDLZMJWWZKWMG-UHFFFAOYSA-N 0 0 417.494 3.420 50 30 biogenic,in-vitro HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1 ZINC000005269084 560559853 /nfs/dbraw/zinc/55/98/53/560559853.db2.gz RVIPPBSZYFCKID-QLTQQZPISA-N 0 0 405.328 3.005 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000005305642 560563464 /nfs/dbraw/zinc/56/34/64/560563464.db2.gz RBHYFNVYFYPUCN-IOGQSSPCSA-N 0 0 418.515 3.060 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005370318 560572881 /nfs/dbraw/zinc/57/28/81/560572881.db2.gz BFGVLEXRZHPPRL-PQKGRCELSA-N 0 0 407.344 3.251 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000005446511 560588257 /nfs/dbraw/zinc/58/82/57/560588257.db2.gz YQHUBFKLKIYVPI-AWEZNQCLSA-N 0 0 403.188 3.223 50 30 HGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000005489415 560597857 /nfs/dbraw/zinc/59/78/57/560597857.db2.gz ISWDBUYYZKHYOJ-BCJLPTRNSA-N 0 0 407.344 3.395 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2C1=O ZINC000005569765 560616877 /nfs/dbraw/zinc/61/68/77/560616877.db2.gz IZRKZTURCAWVQR-UHFFFAOYSA-N 0 0 412.829 3.226 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000017992059 560733185 /nfs/dbraw/zinc/73/31/85/560733185.db2.gz BEGVJPNETZYDGL-FQEVSTJZSA-N 0 0 410.470 3.341 50 30 HGEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100909729 560762546 /nfs/dbraw/zinc/76/25/46/560762546.db2.gz JETYQZULSHLEDX-FCQUAONHSA-N 0 0 421.478 3.011 50 30 HGEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000101035618 560766957 /nfs/dbraw/zinc/76/69/57/560766957.db2.gz TUJWFJYYELHLEX-ZCXUNETKSA-N 0 0 403.441 3.064 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccncc3)C2)cc1OC ZINC000018200859 560783119 /nfs/dbraw/zinc/78/31/19/560783119.db2.gz YKSYQIHFNVBFHD-BTYIYWSLSA-N 0 0 403.442 3.106 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(O)c3)C2)cc1OC ZINC000018198458 560783666 /nfs/dbraw/zinc/78/36/66/560783666.db2.gz UTVWWQPLKMOBMI-NYHFZMIOSA-N 0 0 418.453 3.417 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccsc3)C2)cc1OC ZINC000018198937 560783727 /nfs/dbraw/zinc/78/37/27/560783727.db2.gz IFKOEBAISLHHGJ-YJYMSZOUSA-N 0 0 423.498 3.355 50 30 HGEARN O=C1CCCC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018199472 560783733 /nfs/dbraw/zinc/78/37/33/560783733.db2.gz VDHLGTGMRULUID-LJQANCHMSA-N 0 0 415.449 3.207 50 30 HGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000101310886 560791370 /nfs/dbraw/zinc/79/13/70/560791370.db2.gz VQZYGBVZSORACW-JROKQLJMSA-N 0 0 420.943 3.184 50 30 HGEARN COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(OC)c2)NC(=O)N1 ZINC000101427651 560794171 /nfs/dbraw/zinc/79/41/71/560794171.db2.gz OTUGLGRWEFMTJD-INIZCTEOSA-N 0 0 400.818 3.013 50 30 HGEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102532443 560813526 /nfs/dbraw/zinc/81/35/26/560813526.db2.gz NLCYAKRNROQMCU-GHNGSUTGSA-N 0 0 405.366 3.205 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102545213 560814611 /nfs/dbraw/zinc/81/46/11/560814611.db2.gz GILIYDBNVAWJOZ-NHFXJNLRSA-N 0 0 411.454 3.249 50 30 HGEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)C1CCCCC1 ZINC000102565458 560816598 /nfs/dbraw/zinc/81/65/98/560816598.db2.gz NLDJFEOXFHFKQN-QNWGQDPCSA-N 0 0 424.563 3.046 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1 ZINC000102550874 560817917 /nfs/dbraw/zinc/81/79/17/560817917.db2.gz KBQMYTWLQMKUFL-MRJHHRETSA-N 0 0 423.513 3.244 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102645328 560819809 /nfs/dbraw/zinc/81/98/09/560819809.db2.gz WVOBCEJLCWBYME-JXQDGVRSSA-N 0 0 409.438 3.002 50 30 HGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102739726 560824802 /nfs/dbraw/zinc/82/48/02/560824802.db2.gz UFKMYJYZEQXZAO-SELCWUDQSA-N 0 0 416.909 3.053 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000102752795 560825772 /nfs/dbraw/zinc/82/57/72/560825772.db2.gz DPILDOAYPHSHQE-SELCWUDQSA-N 0 0 408.483 3.115 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102799956 560828288 /nfs/dbraw/zinc/82/82/88/560828288.db2.gz ADCHSNNWYTYDIP-ISYIFQNYSA-N 0 0 408.410 3.196 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1 ZINC000102801633 560828579 /nfs/dbraw/zinc/82/85/79/560828579.db2.gz QHSZHPNIXFDJEW-GHNGSUTGSA-N 0 0 401.846 3.153 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)ccc1O ZINC000102801908 560828785 /nfs/dbraw/zinc/82/87/85/560828785.db2.gz WZBICCVRRRPRAH-UYTDBDHRSA-N 0 0 418.243 3.215 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000102891854 560833123 /nfs/dbraw/zinc/83/31/23/560833123.db2.gz ZIQMJNJBOYZGAK-UZTOYTNDSA-N 0 0 411.454 3.370 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000102885881 560834084 /nfs/dbraw/zinc/83/40/84/560834084.db2.gz NHUSNMGSSKTKRA-QZKVPLAPSA-N 0 0 423.465 3.174 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102928969 560834736 /nfs/dbraw/zinc/83/47/36/560834736.db2.gz OFGHSPHECQFOHL-OAPKMZNLSA-N 0 0 415.467 3.063 50 30 HGEARN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OC(C)=O ZINC000103781878 560844341 /nfs/dbraw/zinc/84/43/41/560844341.db2.gz KSBWQSQABTVFGA-DTJWLBJESA-N 0 0 413.293 3.305 50 30 HGEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000104150836 560849024 /nfs/dbraw/zinc/84/90/24/560849024.db2.gz GXXNNMJXCZLNRL-CQSZACIVSA-N 0 0 402.366 3.123 50 30 HGEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@H]1CCCO1 ZINC000046132208 568428399 /nfs/dbraw/zinc/42/83/99/568428399.db2.gz XAOJKBGPFPOZAD-MRXNPFEDSA-N 0 0 411.458 3.109 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(OC)cc2)cc1 ZINC000046126022 568428615 /nfs/dbraw/zinc/42/86/15/568428615.db2.gz XLWQXCUULBYUCM-UHFFFAOYSA-N 0 0 418.453 3.275 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NC[C@H]2CCCO2)c1 ZINC000046129559 568429098 /nfs/dbraw/zinc/42/90/98/568429098.db2.gz ZQYJEOBEAWSQKA-HXUWFJFHSA-N 0 0 410.474 3.031 50 30 HGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Cl)cc2C)cc1 ZINC000046140683 568430020 /nfs/dbraw/zinc/43/00/20/568430020.db2.gz JVPBADZTUFABGA-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN COc1cc(NC(=NC(=O)c2ccc(F)cc2)NC[C@H]2CCCO2)cc(OC)c1 ZINC000046132460 568430220 /nfs/dbraw/zinc/43/02/20/568430220.db2.gz PDKNYQFEFXZUCF-QGZVFWFLSA-N 0 0 401.438 3.220 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(F)cc(F)c2)cc1 ZINC000046133186 568430263 /nfs/dbraw/zinc/43/02/63/568430263.db2.gz LKRWNUQDUWINCQ-GOSISDBHSA-N 0 0 417.412 3.128 50 30 HGEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1 ZINC000046132569 568430268 /nfs/dbraw/zinc/43/02/68/568430268.db2.gz CXCBGQWTKGPUSI-OAHLLOKOSA-N 0 0 417.412 3.113 50 30 HGEARN N#Cc1cccc(NC(=O)CON=C(N)c2ccc(OCc3ccccc3)cc2)c1 ZINC000048342318 568440547 /nfs/dbraw/zinc/44/05/47/568440547.db2.gz XFRTVEFWDZFKEJ-UHFFFAOYSA-N 0 0 400.438 3.413 50 30 HGEARN COc1ccc(NC(=O)Cn2c(-c3ccc(C)cc3)ncc(C#N)c2=O)cc1Cl ZINC000049006161 568444677 /nfs/dbraw/zinc/44/46/77/568444677.db2.gz BDBPXZRXJVWXMQ-UHFFFAOYSA-N 0 0 408.845 3.391 50 30 HGEARN COc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1Cl ZINC000049006177 568444678 /nfs/dbraw/zinc/44/46/78/568444678.db2.gz DELIFIFXEGDYFF-UHFFFAOYSA-N 0 0 412.808 3.222 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccs1 ZINC000000812551 568495158 /nfs/dbraw/zinc/49/51/58/568495158.db2.gz RBAKWXMOSMTFBE-APWZRJJASA-N 0 0 419.524 3.439 50 30 HGEARN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1 ZINC000002868629 568511218 /nfs/dbraw/zinc/51/12/18/568511218.db2.gz NHFCLIKSRQNAIT-UHFFFAOYSA-N 0 0 422.510 3.378 50 30 HGEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(OC)cc1 ZINC000020258356 568596338 /nfs/dbraw/zinc/59/63/38/568596338.db2.gz GXTQPWWJQUDRLU-UHFFFAOYSA-N 0 0 415.471 3.131 50 30 HGEARN C=CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002936750 568599579 /nfs/dbraw/zinc/59/95/79/568599579.db2.gz CAALNJRVSSIFTH-UHFFFAOYSA-N 0 0 408.907 3.236 50 30 HGEARN N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1 ZINC000095399695 568604836 /nfs/dbraw/zinc/60/48/36/568604836.db2.gz DKYWYJWGCLZSHO-KRWDZBQOSA-N 0 0 404.392 3.045 50 30 HGEARN N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 ZINC000095402853 568605568 /nfs/dbraw/zinc/60/55/68/568605568.db2.gz VFABQUAMLRCZQL-CQSZACIVSA-N 0 0 419.938 3.098 50 30 HGEARN COC(=O)c1c(NC(=O)COc2csc(N)c2C#N)sc2c1CC[C@H](C)C2 ZINC000095444403 568611374 /nfs/dbraw/zinc/61/13/74/568611374.db2.gz HHEULJROVRJCMK-VIFPVBQESA-N 0 0 405.501 3.192 50 30 HGEARN C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC ZINC000003005702 568615041 /nfs/dbraw/zinc/61/50/41/568615041.db2.gz JCOHRAXCXIXCQA-LCYFTJDESA-N 0 0 411.321 3.490 50 30 HGEARN CCCCCCCCCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000096019494 568685776 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HGEARN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1OC ZINC000002486971 568775332 /nfs/dbraw/zinc/77/53/32/568775332.db2.gz ZISSVNREKVWRSW-IBGZPJMESA-N 0 0 416.499 3.473 50 30 HGEARN N#Cc1ccc(N2CCN(c3ccc(Br)c(C(F)(F)F)n3)CC2)cn1 ZINC000225814057 568782365 /nfs/dbraw/zinc/78/23/65/568782365.db2.gz AQXBICBEFQTJJG-UHFFFAOYSA-N 0 0 412.213 3.456 50 30 HGEARN COc1cc([C@H]2C[C@]2(C#N)C(=O)N2CCOCC2)ccc1OCc1ccc(F)cc1 ZINC000002626634 568789449 /nfs/dbraw/zinc/78/94/49/568789449.db2.gz USHPBDHXNSDZGI-AUSIDOKSSA-N 0 0 410.445 3.269 50 30 HGEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2ccc(O)cc2)c1 ZINC000002646870 568795328 /nfs/dbraw/zinc/79/53/28/568795328.db2.gz STKQUCWDQIFUMX-UHFFFAOYSA-N 0 0 408.487 3.024 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 ZINC000002664401 568799900 /nfs/dbraw/zinc/79/99/00/568799900.db2.gz AKDVXQPHUDMGMF-JLTOFOAXSA-N 0 0 418.542 3.176 50 30 HGEARN Cc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2cnn(C)c2C)s1 ZINC000002732490 568805159 /nfs/dbraw/zinc/80/51/59/568805159.db2.gz IAQNAYBYXCZHIJ-CYBMUJFWSA-N 0 0 408.409 3.404 50 30 HGEARN C=CCN(C(=S)NCc1ccccc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000002768252 568807604 /nfs/dbraw/zinc/80/76/04/568807604.db2.gz NCLVKLIOAHVROZ-FQEVSTJZSA-N 0 0 407.539 3.444 50 30 HGEARN COC1=CC(=O)[C@]2(C)CC=CC[C@@H]2[C@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000257356589 568818029 /nfs/dbraw/zinc/81/80/29/568818029.db2.gz JCPAETBFOQLXNO-DIBNTXAYSA-N 0 0 422.543 3.182 50 30 HGEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1nc2ccccc2c(=O)n1CC#N ZINC000005936414 568830346 /nfs/dbraw/zinc/83/03/46/568830346.db2.gz HCYZXQUQCWECIN-UHFFFAOYSA-N 0 0 413.437 3.080 50 30 HGEARN Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3cc(Cl)ccc3C#N)CC2)c1 ZINC000058754676 568837194 /nfs/dbraw/zinc/83/71/94/568837194.db2.gz SMBJYXOHABTDAE-UHFFFAOYSA-N 0 0 417.918 3.057 50 30 HGEARN Cc1cc(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000012522915 568842358 /nfs/dbraw/zinc/84/23/58/568842358.db2.gz 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C[C@H]1CCc2c(C#N)c(NC(=O)CN(C)CC(=O)Nc3cccc(F)c3)sc2C1 ZINC000003541824 568913790 /nfs/dbraw/zinc/91/37/90/568913790.db2.gz UJUIYWCPZRPOLY-ZDUSSCGKSA-N 0 0 414.506 3.393 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccs1 ZINC000004148401 568916709 /nfs/dbraw/zinc/91/67/09/568916709.db2.gz UTIKDUCGNWIQFV-LPHOPBHVSA-N 0 0 419.524 3.439 50 30 HGEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000031309930 568922779 /nfs/dbraw/zinc/92/27/79/568922779.db2.gz RQVUREYUEYQQJH-CQSZACIVSA-N 0 0 403.408 3.121 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cccnc1Cl ZINC000031420234 568925860 /nfs/dbraw/zinc/92/58/60/568925860.db2.gz CDESIUDNIYFNGO-UHFFFAOYSA-N 0 0 406.895 3.238 50 30 HGEARN COc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)co2)cc1 ZINC000031633659 568928805 /nfs/dbraw/zinc/92/88/05/568928805.db2.gz JUPKSSGUPGSUSM-QFIPXVFZSA-N 0 0 402.410 3.189 50 30 HGEARN Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012773006 568952609 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3.250 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccncc1 ZINC000006728936 568968633 /nfs/dbraw/zinc/96/86/33/568968633.db2.gz NLRYVEDYYFGMPU-UHFFFAOYSA-N 0 0 409.471 3.044 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2ccccc2c1=O ZINC000008282314 568987454 /nfs/dbraw/zinc/98/74/54/568987454.db2.gz YJCWBZAOOHIKHO-UHFFFAOYSA-N 0 0 408.483 3.272 50 30 HGEARN C=CCN1C(=O)[C@@](NC(=O)c2ccccc2C)(C(F)(F)F)N=C1c1ccccc1 ZINC000012463030 568995105 /nfs/dbraw/zinc/99/51/05/568995105.db2.gz OLXDKVMMPMSXRK-HXUWFJFHSA-N 0 0 401.388 3.458 50 30 HGEARN C=CCn1c(=O)c2c3c(sc2nc1SCN1C(=O)c2ccccc2C1=O)CCC3 ZINC000012798696 568996354 /nfs/dbraw/zinc/99/63/54/568996354.db2.gz CDGGSTHSMBKBSH-UHFFFAOYSA-N 0 0 423.519 3.479 50 30 HGEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cccc(C)c2C)CC1 ZINC000015782739 569003214 /nfs/dbraw/zinc/00/32/14/569003214.db2.gz LJGPSYQGPAGQMJ-UHFFFAOYSA-N 0 0 424.545 3.437 50 30 HGEARN CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000015066014 569004589 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401.388 3.344 50 30 HGEARN CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000015924436 569021457 /nfs/dbraw/zinc/02/14/57/569021457.db2.gz CBOCZVNGIAJALA-UHFFFAOYSA-N 0 0 421.526 3.196 50 30 HGEARN C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000006602088 569069838 /nfs/dbraw/zinc/06/98/38/569069838.db2.gz KZVYYNINYVRXMP-NOCBQHASSA-N 0 0 402.560 3.486 50 30 HGEARN CCOc1ccc(C(=O)ONC(=N)c2ccc(I)cc2)cc1 ZINC000004813652 569071562 /nfs/dbraw/zinc/07/15/62/569071562.db2.gz WGDPQUFVXQIBMU-UHFFFAOYSA-N 0 0 410.211 3.167 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000006658474 569083430 /nfs/dbraw/zinc/08/34/30/569083430.db2.gz PYRMGAMDBUDISL-WWTZIWLLSA-N 0 0 407.344 3.251 50 30 HGEARN CCN=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000006707982 569095454 /nfs/dbraw/zinc/09/54/54/569095454.db2.gz YKIUGDOSXYPYKZ-KRWDZBQOSA-N 0 0 401.463 3.497 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4O)CC3)sc2C1 ZINC000036308275 569130365 /nfs/dbraw/zinc/13/03/65/569130365.db2.gz ASDZHSMKBAESRF-OAHLLOKOSA-N 0 0 410.543 3.211 50 30 HGEARN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 ZINC000006813455 569136865 /nfs/dbraw/zinc/13/68/65/569136865.db2.gz JBDMZVTZFVTQAJ-FQEVSTJZSA-N 0 0 418.497 3.091 50 30 HGEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000169708906 569141217 /nfs/dbraw/zinc/14/12/17/569141217.db2.gz ARGWFZYTCMXASJ-CTVDGRRTSA-N 0 0 414.498 3.308 50 30 HGEARN COc1ccc(-c2noc(N3CCC(C(=O)Nc4ccccc4C#N)CC3)n2)cc1 ZINC000006834124 569148573 /nfs/dbraw/zinc/14/85/73/569148573.db2.gz LOVXDBXSGJHRDY-UHFFFAOYSA-N 0 0 403.442 3.472 50 30 HGEARN COc1ccc(-c2noc(N3CCC[C@@H](C(=O)Nc4cccc(C#N)c4)C3)n2)cc1 ZINC000006868581 569159451 /nfs/dbraw/zinc/15/94/51/569159451.db2.gz IAIMRMTWSKMLJY-QGZVFWFLSA-N 0 0 403.442 3.472 50 30 HGEARN COc1ccc(-c2noc(N3CCC[C@@H](C(=O)Nc4ccccc4C#N)C3)n2)cc1 ZINC000006868600 569159565 /nfs/dbraw/zinc/15/95/65/569159565.db2.gz 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COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1F ZINC000006157325 569279627 /nfs/dbraw/zinc/27/96/27/569279627.db2.gz FQBDVQQPVJWYTM-FQEVSTJZSA-N 0 0 419.412 3.403 50 30 HGEARN C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccccc2OC)C1=O ZINC000002110718 569284010 /nfs/dbraw/zinc/28/40/10/569284010.db2.gz GGEHPMVVFSMWCY-CVDCTZTESA-N 0 0 401.466 3.047 50 30 biogenic HGEARN COc1ccc(C2N=NC(=S)N2N=Cc2cc(OC)c(OC)cc2OC)cc1 ZINC000252429484 569285343 /nfs/dbraw/zinc/28/53/43/569285343.db2.gz ULUNZOQCZIDLRR-UHFFFAOYSA-N 0 0 400.460 3.150 50 30 HGEARN COc1ccc(C2N=NC(=S)N2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000252429413 569285405 /nfs/dbraw/zinc/28/54/05/569285405.db2.gz LUHQPBXHUQDLRN-UHFFFAOYSA-N 0 0 400.460 3.150 50 30 HGEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1 ZINC000002544419 569288471 /nfs/dbraw/zinc/28/84/71/569288471.db2.gz SDHHIBMMFVDWKO-RGVLZGJSSA-N 0 0 406.305 3.486 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3)n1N)CCCC2 ZINC000002143709 569288907 /nfs/dbraw/zinc/28/89/07/569288907.db2.gz QWIHEHGRIJVJFA-UHFFFAOYSA-N 0 0 410.528 3.202 50 30 HGEARN CCN1C(=O)/C(=C/NN=Cc2ccc(Cl)cc2)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252625415 569310283 /nfs/dbraw/zinc/31/02/83/569310283.db2.gz QJMLXQLZTGNQGU-DTERNBNFSA-N 0 0 421.888 3.285 50 30 HGEARN CCCCOc1ccc(C=NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC ZINC000252627018 569310644 /nfs/dbraw/zinc/31/06/44/569310644.db2.gz RKGKBYSTWVLMMN-UHFFFAOYSA-N 0 0 419.503 3.145 50 30 HGEARN COc1ccc(C=NN=C2NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)c(OC)c1 ZINC000252639125 569317551 /nfs/dbraw/zinc/31/75/51/569317551.db2.gz YIKHPACRHRMILV-HZOFRVOOSA-N 0 0 410.499 3.364 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(C)c1 ZINC000252668162 569319124 /nfs/dbraw/zinc/31/91/24/569319124.db2.gz DULBJTSZDCAUHH-UHFFFAOYSA-N 0 0 411.465 3.289 50 30 HGEARN O=c1c(=Cc2cccc(F)c2)sc2n1[C@@H](c1ccccc1)C1=C(CCCC1=O)N=2 ZINC000252675886 569319608 /nfs/dbraw/zinc/31/96/08/569319608.db2.gz VJEORZVLQFOBMC-NRFANRHFSA-N 0 0 404.466 3.107 50 30 HGEARN CN(C)c1c(F)c(F)c(/C=N/n2cnc3c4ccccc4[nH]c3c2=O)c(F)c1F ZINC000002275601 569327896 /nfs/dbraw/zinc/32/78/96/569327896.db2.gz RGUCBCDIJXHMKY-JRXWSOMVSA-N 0 0 403.339 3.382 50 30 HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl ZINC000002306083 569372400 /nfs/dbraw/zinc/37/24/00/569372400.db2.gz FWYNRUXETZNBRO-MRXNPFEDSA-N 0 0 405.878 3.457 50 30 HGEARN Cn1c2nc(N=NC=CCc3ccccc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000253531349 569382553 /nfs/dbraw/zinc/38/25/53/569382553.db2.gz XFKPBBRAMWPIKM-OVGUXZDJSA-N 0 0 414.469 3.189 50 30 HGEARN Cc1ccc(C#N)cc1S(=O)(=O)Nc1ccc(Cl)c(CN2CCOCC2)c1 ZINC000225478443 569399419 /nfs/dbraw/zinc/39/94/19/569399419.db2.gz JSLCNBFSLQWAFB-UHFFFAOYSA-N 0 0 405.907 3.153 50 30 HGEARN N#Cc1ccccc1-c1ccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1 ZINC000012818502 569403873 /nfs/dbraw/zinc/40/38/73/569403873.db2.gz JGZQGFSYFBMICJ-UHFFFAOYSA-N 0 0 419.506 3.220 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)Cn1cnc2ccc(Br)cc2c1=O ZINC000012920879 569405010 /nfs/dbraw/zinc/40/50/10/569405010.db2.gz RMIFTGNPSUDICZ-UHFFFAOYSA-N 0 0 417.650 3.323 50 30 HGEARN CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013116317 569409120 /nfs/dbraw/zinc/40/91/20/569409120.db2.gz DAHUFXWYCXFHOJ-UHFFFAOYSA-N 0 0 404.514 3.329 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1OC ZINC000013122343 569409531 /nfs/dbraw/zinc/40/95/31/569409531.db2.gz DVWCXYWEHYORHG-HXUWFJFHSA-N 0 0 420.421 3.470 50 30 HGEARN O=C(Nc1ccc2[nH]cnc2c1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000328591554 569414999 /nfs/dbraw/zinc/41/49/99/569414999.db2.gz HERHEFCUMPCNII-UHFFFAOYSA-N 0 0 402.451 3.391 50 30 HGEARN CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(CCO)CC2)n1 ZINC000019820416 569430759 /nfs/dbraw/zinc/43/07/59/569430759.db2.gz RRBKSLIDYSKAFR-UHFFFAOYSA-N 0 0 411.575 3.149 50 30 HGEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)c1 ZINC000008654710 571098853 /nfs/dbraw/zinc/09/88/53/571098853.db2.gz NXJDSTXYPMCDQZ-UHFFFAOYSA-N 0 0 406.442 3.395 50 30 HGEARN C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1sccc1C#N ZINC000008880470 571131382 /nfs/dbraw/zinc/13/13/82/571131382.db2.gz UCWHYZBSGBJZDY-LLVKDONJSA-N 0 0 421.475 3.001 50 30 HGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc3c(cccc3F)[nH]2)CC1 ZINC000040080519 571155583 /nfs/dbraw/zinc/15/55/83/571155583.db2.gz JJHIWELJVWARII-UHFFFAOYSA-N 0 0 405.389 3.389 50 30 HGEARN C[C@@H]1CCCC[C@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O ZINC000040118692 571174718 /nfs/dbraw/zinc/17/47/18/571174718.db2.gz YBAZFRKAAZVKJU-KUHUBIRLSA-N 0 0 408.424 3.381 50 30 HGEARN N#Cc1ccc(OCCSc2nnc(-c3ccccc3Br)n2N)cc1 ZINC000009092338 571220518 /nfs/dbraw/zinc/22/05/18/571220518.db2.gz JMMXOEXHCVDMED-UHFFFAOYSA-N 0 0 416.304 3.464 50 30 HGEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n1C1CC1 ZINC000009365844 571251934 /nfs/dbraw/zinc/25/19/34/571251934.db2.gz KZIOZUATIVQIMI-INIZCTEOSA-N 0 0 414.535 3.121 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCO5)CC3=O)n2)cc1 ZINC000009423015 571257460 /nfs/dbraw/zinc/25/74/60/571257460.db2.gz WTCSHNWBOBIOLR-UHFFFAOYSA-N 0 0 407.451 3.264 50 30 HGEARN COc1cccc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)c1O ZINC000009423433 571257601 /nfs/dbraw/zinc/25/76/01/571257601.db2.gz AGUZMSJHCBPRLA-AQTBWJFISA-N 0 0 422.462 3.224 50 30 HGEARN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12 ZINC000009714927 571281582 /nfs/dbraw/zinc/28/15/82/571281582.db2.gz OINMFIATSZHEEG-UHFFFAOYSA-N 0 0 423.477 3.074 50 30 HGEARN C=CCOc1ccc(CN(C)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000010169919 571295873 /nfs/dbraw/zinc/29/58/73/571295873.db2.gz FTLLCVMAOPJYJQ-IBGZPJMESA-N 0 0 410.470 3.033 50 30 HGEARN C=CCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C ZINC000010440249 571302847 /nfs/dbraw/zinc/30/28/47/571302847.db2.gz XIUFZEIFAMHHCF-GFCCVEGCSA-N 0 0 419.576 3.162 50 30 HGEARN Cc1cc(NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)no1 ZINC000328592482 571307559 /nfs/dbraw/zinc/30/75/59/571307559.db2.gz WMZFWVXDJXLXCO-HNAYVOBHSA-N 0 0 407.426 3.599 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000010326921 132246589 /nfs/dbraw/zinc/24/65/89/132246589.db2.gz ZNIJEOXGORWXML-UHFFFAOYSA-N 0 0 403.269 3.152 50 30 HGEARN C#CC(CC)(CC)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H](C)CC ZINC000032745128 518239392 /nfs/dbraw/zinc/23/93/92/518239392.db2.gz VQVSSYJCCSJGAB-HNAYVOBHSA-N 0 0 420.937 3.336 50 30 HGEARN C#CCN(C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C1CCCCC1 ZINC000015067849 518253846 /nfs/dbraw/zinc/25/38/46/518253846.db2.gz RTYKEFASHGYFAW-UHFFFAOYSA-N 0 0 412.530 3.111 50 30 HGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1 ZINC000015063465 518691108 /nfs/dbraw/zinc/69/11/08/518691108.db2.gz IKEVEFGWVMEZLI-FQEVSTJZSA-N 0 0 417.500 3.169 50 30 HGEARN C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1nc2c(s1)CCCC2 ZINC000036835237 518732056 /nfs/dbraw/zinc/73/20/56/518732056.db2.gz FHHUXGDUUVSMAG-SZNDQCEHSA-N 0 0 416.547 3.042 50 30 HGEARN C=CCN(C(=O)c1cccc(F)c1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C 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30 HGEARN Cc1ccc2c(c1Br)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N2 ZINC000008935048 557815718 /nfs/dbraw/zinc/81/57/18/557815718.db2.gz KESYTIQJNYGSGW-UHFFFAOYSA-N 0 0 420.179 3.342 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ncccn2)cc1OC ZINC000004327988 558260130 /nfs/dbraw/zinc/26/01/30/558260130.db2.gz RKKTVLFNYVBHQK-IBGZPJMESA-N 0 0 417.421 3.277 50 30 HGEARN COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(C)=O ZINC000019882211 558301233 /nfs/dbraw/zinc/30/12/33/558301233.db2.gz LNGJPSMEBILURB-OEAKJJBVSA-N 0 0 401.894 3.426 50 30 HGEARN CC(=O)Nc1ccc(NC(=N)c2cc(I)cc([N+](=O)[O-])c2)cc1 ZINC000020363805 558358436 /nfs/dbraw/zinc/35/84/36/558358436.db2.gz MRJDPAUFVLAABU-UHFFFAOYSA-N 0 0 424.198 3.195 50 30 HGEARN COc1ccc(/C(C)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1CCOCC1 ZINC000020414040 558361069 /nfs/dbraw/zinc/36/10/69/558361069.db2.gz WHJOZBYEXRQKHD-PXLXIMEGSA-N 0 0 413.430 3.017 50 30 HGEARN COc1ccc(C=CC(=O)ONC(=N)c2cccc(Br)c2)cc1OC ZINC000012655356 558444445 /nfs/dbraw/zinc/44/44/45/558444445.db2.gz SHFXZTRYKUFDJE-VQHVLOKHSA-N 0 0 405.248 3.343 50 30 HGEARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccccc1C#N ZINC000022458082 558490417 /nfs/dbraw/zinc/49/04/17/558490417.db2.gz DCEQDGHDWGOFAD-UHFFFAOYSA-N 0 0 411.405 3.015 50 30 HGEARN N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccccn1 ZINC000013496958 558535081 /nfs/dbraw/zinc/53/50/81/558535081.db2.gz ZSYCLUQOZFJIIU-UHFFFAOYSA-N 0 0 400.232 3.240 50 30 HGEARN C[C@H]1Oc2c(cccc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)[C@H]1C ZINC000014116691 558621687 /nfs/dbraw/zinc/62/16/87/558621687.db2.gz ZCYSZGHOUBRBAI-UONOGXRCSA-N 0 0 413.499 3.294 50 30 HGEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2ccc3c(c2)OCO3)S1 ZINC000004551545 558701394 /nfs/dbraw/zinc/70/13/94/558701394.db2.gz LQQJRUQOCCPFFG-UNEBPCJRSA-N 0 0 413.455 3.014 50 30 HGEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1F)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015306090 558731358 /nfs/dbraw/zinc/73/13/58/558731358.db2.gz DRXWYFJXPPFMLP-WFASDCNBSA-N 0 0 420.890 3.298 50 30 HGEARN CCCN(CC#N)C(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1 ZINC000072310091 558779455 /nfs/dbraw/zinc/77/94/55/558779455.db2.gz LWTCCDHHXVJHFO-UHFFFAOYSA-N 0 0 411.469 3.312 50 30 HGEARN CCOc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000035263214 558789277 /nfs/dbraw/zinc/78/92/77/558789277.db2.gz WOXYIOOGPNCFDA-MFVDZPRVSA-N 0 0 420.446 3.240 50 30 HGEARN COc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)c(OC)c1 ZINC000017092459 558820951 /nfs/dbraw/zinc/82/09/51/558820951.db2.gz UFZOVSNUMDYVRS-NHDPSOOVSA-N 0 0 420.878 3.060 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OC)c2)cc1 ZINC000017123977 558823264 /nfs/dbraw/zinc/82/32/64/558823264.db2.gz PKKAJAYCAUPPCH-FQEVSTJZSA-N 0 0 411.454 3.319 50 30 HGEARN COC1=CC(=O)[C@]2(C)CC=CC[C@@H]2[C@@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000017173238 558824836 /nfs/dbraw/zinc/82/48/36/558824836.db2.gz JCPAETBFOQLXNO-RCONOJERSA-N 0 0 422.543 3.182 50 30 HGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000013686332 558855389 /nfs/dbraw/zinc/85/53/89/558855389.db2.gz AGJZUBSTKQTHFP-LJQANCHMSA-N 0 0 406.417 3.339 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000013730356 558861036 /nfs/dbraw/zinc/86/10/36/558861036.db2.gz UCTOVHZEKRWELH-HXUWFJFHSA-N 0 0 420.444 3.350 50 30 HGEARN C=CCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccccc3)c2)C(=O)NC1=S ZINC000004723871 558922696 /nfs/dbraw/zinc/92/26/96/558922696.db2.gz BCBVDFOKOLQXBE-ATVHPVEESA-N 0 0 408.479 3.087 50 30 HGEARN CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@H]1O ZINC000072266956 558932733 /nfs/dbraw/zinc/93/27/33/558932733.db2.gz IYFATESGLOUGBX-SEIRJHJZSA-N 0 0 402.572 3.492 50 30 in-man HGEARN C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1 ZINC000004736431 559035827 /nfs/dbraw/zinc/03/58/27/559035827.db2.gz SQNKKNNESSUJOQ-LBPRGKRZSA-N 0 0 416.532 3.322 50 30 HGEARN COc1cccc([C@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)c1 ZINC000004770313 559055794 /nfs/dbraw/zinc/05/57/94/559055794.db2.gz IRGCFWNCFICLSM-GOSISDBHSA-N 0 0 417.465 3.005 50 30 HGEARN C=CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)COC ZINC000011478364 559078036 /nfs/dbraw/zinc/07/80/36/559078036.db2.gz MFRKECFUQDQFML-HNNXBMFYSA-N 0 0 424.592 3.461 50 30 HGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3cccs3)C2=O)cc1 ZINC000096316616 559109674 /nfs/dbraw/zinc/10/96/74/559109674.db2.gz VQKNVDMTYTWAPP-PZUDMAOCSA-N 0 0 402.501 3.070 50 30 HGEARN CCN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000100074661 559123311 /nfs/dbraw/zinc/12/33/11/559123311.db2.gz XNMLFCLAKMVGRY-KRWDZBQOSA-N 0 0 411.483 3.136 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000100496153 559135699 /nfs/dbraw/zinc/13/56/99/559135699.db2.gz YNXZZKNCJWCBIG-FQEVSTJZSA-N 0 0 413.470 3.209 50 30 HGEARN COC(=O)CCC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)CC(C)(C)CC1=O ZINC000100803315 559141016 /nfs/dbraw/zinc/14/10/16/559141016.db2.gz AMAOOTYEPCSBLD-UHFFFAOYSA-N 0 0 417.502 3.001 50 30 HGEARN C=CCc1cc(/C=C2\C(=O)N=C3SN=C(SCC)N3C2=N)cc(OC)c1O ZINC000004825870 559154501 /nfs/dbraw/zinc/15/45/01/559154501.db2.gz DZBSLVFMIVCBLI-RFCLUPQTSA-N 0 0 402.501 3.459 50 30 HGEARN CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2ccc(-c3ccccc3C#N)cc2)c1 ZINC000023435514 559174086 /nfs/dbraw/zinc/17/40/86/559174086.db2.gz CUJMAHDPPWCSLT-UHFFFAOYSA-N 0 0 421.522 3.466 50 30 HGEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000011999700 559270522 /nfs/dbraw/zinc/27/05/22/559270522.db2.gz FXQSLSACKSBXJG-SKOAFDGASA-N 0 0 414.980 3.373 50 30 HGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000005234793 560548163 /nfs/dbraw/zinc/54/81/63/560548163.db2.gz ILQJUUFEVAKJRG-UHFFFAOYSA-N 0 0 411.421 3.241 50 30 HGEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)ccc1O ZINC000005245917 560550465 /nfs/dbraw/zinc/55/04/65/560550465.db2.gz GYRYIMONVUTSFA-LRTDBIEQSA-N 0 0 404.426 3.114 50 30 HGEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005425844 560585513 /nfs/dbraw/zinc/58/55/13/560585513.db2.gz MSWAGBXBXWDNHF-UHFFFAOYSA-N 0 0 414.443 3.330 50 30 HGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000005445177 560588044 /nfs/dbraw/zinc/58/80/44/560588044.db2.gz QQTFBAXCAVVIPI-SELCWUDQSA-N 0 0 402.853 3.462 50 30 HGEARN Cc1oc(-c2ccccc2)nc1C(=O)OCc1nc2ccccc2c(=O)n1CC#N ZINC000005538438 560606396 /nfs/dbraw/zinc/60/63/96/560606396.db2.gz YIYVWXWSZNAPDO-UHFFFAOYSA-N 0 0 400.394 3.241 50 30 HGEARN Cc1c(NC(=O)[C@@H](C)Sc2nc(C)cc(C)c2C#N)c(=O)n(-c2ccccc2)n1C ZINC000005641982 560635910 /nfs/dbraw/zinc/63/59/10/560635910.db2.gz SOGXQHWLJFYMJY-MRXNPFEDSA-N 0 0 421.526 3.487 50 30 HGEARN COc1ccc(Br)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000017843018 560729352 /nfs/dbraw/zinc/72/93/52/560729352.db2.gz OTCKCVQYTQVLKY-UHFFFAOYSA-N 0 0 414.303 3.287 50 30 HGEARN Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000017958558 560731272 /nfs/dbraw/zinc/73/12/72/560731272.db2.gz FLRNVGPAMOGNCD-CYBMUJFWSA-N 0 0 416.275 3.151 50 30 HGEARN C=CCn1c2c(cc(F)cc2F)s/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000101042167 560767037 /nfs/dbraw/zinc/76/70/37/560767037.db2.gz LMQDQXAVISAAJO-UZYVYHOESA-N 0 0 408.451 3.312 50 30 HGEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101062601 560768818 /nfs/dbraw/zinc/76/88/18/560768818.db2.gz KTDSWRWIVZGXGF-VZHUHSAUSA-N 0 0 417.215 3.409 50 30 HGEARN C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc2c(s1)CCCC2 ZINC000101221117 560790189 /nfs/dbraw/zinc/79/01/89/560790189.db2.gz BJDQAURHORZGBI-GJZGRUSLSA-N 0 0 401.532 3.106 50 30 HGEARN C=CCOc1ccccc1[C@H]1c2c(n(C)c(=O)n(C)c2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000101318932 560791578 /nfs/dbraw/zinc/79/15/78/560791578.db2.gz GEGWULGTCIMPAW-GOSISDBHSA-N 0 0 421.497 3.499 50 30 HGEARN Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101667156 560798253 /nfs/dbraw/zinc/79/82/53/560798253.db2.gz VNHSCJLCNLMYLP-YKHTYXQRSA-N 0 0 400.953 3.296 50 30 HGEARN CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2cc(Cl)c3c(c2)OCCO3)C1=O ZINC000102177836 560808432 /nfs/dbraw/zinc/80/84/32/560808432.db2.gz AWPAAZPCGZFNCW-FQEVSTJZSA-N 0 0 423.897 3.427 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102543071 560814497 /nfs/dbraw/zinc/81/44/97/560814497.db2.gz YMCQWWKBEBNLLP-YDJIHCHBSA-N 0 0 411.454 3.162 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000102513065 560815385 /nfs/dbraw/zinc/81/53/85/560815385.db2.gz OKRUAEALOCQDLT-IDTYTIONSA-N 0 0 406.232 3.110 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F ZINC000102521469 560815904 /nfs/dbraw/zinc/81/59/04/560815904.db2.gz GHAFSSMBKVSFTH-HHMRMRSTSA-N 0 0 411.429 3.217 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000102744910 560823923 /nfs/dbraw/zinc/82/39/23/560823923.db2.gz ADMGVXFRENEDHJ-YDJIHCHBSA-N 0 0 402.454 3.054 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1 ZINC000102753368 560825748 /nfs/dbraw/zinc/82/57/48/560825748.db2.gz NPKGMXDBZQJTDH-YDJIHCHBSA-N 0 0 420.444 3.193 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1 ZINC000102869959 560832838 /nfs/dbraw/zinc/83/28/38/560832838.db2.gz RMAHHBKXULHLJX-YDJIHCHBSA-N 0 0 410.470 3.329 50 30 HGEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102895163 560833222 /nfs/dbraw/zinc/83/32/22/560833222.db2.gz GLPWKHQPQYMTMH-WOOAAIBNSA-N 0 0 415.511 3.302 50 30 HGEARN CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000024461186 560835618 /nfs/dbraw/zinc/83/56/18/560835618.db2.gz AOAXETNDCXZKFI-UHFFFAOYSA-N 0 0 420.903 3.081 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](C)O ZINC000105002369 560859365 /nfs/dbraw/zinc/85/93/65/560859365.db2.gz DDTIEJANHSULAI-GHTZIAJQSA-N 0 0 414.571 3.430 50 30 HGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc2C1 ZINC000022907424 568415843 /nfs/dbraw/zinc/41/58/43/568415843.db2.gz LWOBBEWIKZVFFJ-OAQYLSRUSA-N 0 0 414.465 3.006 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2 ZINC000046074491 568426818 /nfs/dbraw/zinc/42/68/18/568426818.db2.gz LEYUSVKXIJPYRB-NSHDSACASA-N 0 0 404.879 3.074 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)N2 ZINC000046074448 568426834 /nfs/dbraw/zinc/42/68/34/568426834.db2.gz WDZUVVYGSXZCGY-NSHDSACASA-N 0 0 424.404 3.131 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@H]2CCCO2)c1 ZINC000046129632 568429117 /nfs/dbraw/zinc/42/91/17/568429117.db2.gz IGJJVULLFOVCBR-HXUWFJFHSA-N 0 0 424.501 3.339 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@@H]2CCCO2)c1 ZINC000046129628 568429141 /nfs/dbraw/zinc/42/91/41/568429141.db2.gz IGJJVULLFOVCBR-FQEVSTJZSA-N 0 0 424.501 3.339 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@H]1CCCO1 ZINC000046131079 568429298 /nfs/dbraw/zinc/42/92/98/568429298.db2.gz RLZJYTCHOYOEFV-GOSISDBHSA-N 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568484928 /nfs/dbraw/zinc/48/49/28/568484928.db2.gz OVOUHERFZUFWMC-ODLFYWEKSA-N 0 0 405.410 3.071 50 30 HGEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1)S(C)(=O)=O ZINC000002886121 568509340 /nfs/dbraw/zinc/50/93/40/568509340.db2.gz IYSMYCFYAFMXLL-UHFFFAOYSA-N 0 0 415.515 3.029 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310298 568598429 /nfs/dbraw/zinc/59/84/29/568598429.db2.gz JLCIWNBRFKBQIL-OAQYLSRUSA-N 0 0 424.497 3.239 50 30 HGEARN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000020445349 568608347 /nfs/dbraw/zinc/60/83/47/568608347.db2.gz KCXSPPRGQFLJFE-ODLVHFPJSA-N 0 0 420.478 3.353 50 30 HGEARN CN1CC(C#N)(C#N)[C@]2(c3cccc4cccc(c34)C2=O)[C@]12c1ccccc1NC2=O ZINC000230179284 568717011 /nfs/dbraw/zinc/71/70/11/568717011.db2.gz BCBDQVDEKGEUGP-JWQCQUIFSA-N 0 0 404.429 3.100 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccccc2Cl)c1=O ZINC000096281332 568718774 /nfs/dbraw/zinc/71/87/74/568718774.db2.gz 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IVNKIIQWLPRHTR-UHFFFAOYSA-N 0 0 411.421 3.384 50 30 HGEARN COc1ccc(-c2noc(N3CCC[C@H](C(=O)Nc4ccccc4C#N)C3)n2)cc1 ZINC000006868598 569159518 /nfs/dbraw/zinc/15/95/18/569159518.db2.gz AIDHSURFRUGKPQ-KRWDZBQOSA-N 0 0 403.442 3.472 50 30 HGEARN Cn1nc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)c2ccccc2c1=O ZINC000036397365 569169918 /nfs/dbraw/zinc/16/99/18/569169918.db2.gz REPKTYFDMSODTH-UHFFFAOYSA-N 0 0 400.360 3.010 50 30 HGEARN N#CCn1c(CNc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3 ZINC000007222027 569229462 /nfs/dbraw/zinc/22/94/62/569229462.db2.gz PRMALCGEHKMLNV-UHFFFAOYSA-N 0 0 408.483 3.244 50 30 HGEARN C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1 ZINC000007239078 569230272 /nfs/dbraw/zinc/23/02/72/569230272.db2.gz VQOUEKSULNGQGI-VIFPVBQESA-N 0 0 410.839 3.487 50 30 HGEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC[C@H]2c2cccn2C)c1C#N ZINC000239378388 569233184 /nfs/dbraw/zinc/23/31/84/569233184.db2.gz OPVQKYSKTFCAFK-NQIIRXRSSA-N 0 0 409.534 3.270 50 30 HGEARN Cc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1 ZINC000014146752 569258735 /nfs/dbraw/zinc/25/87/35/569258735.db2.gz JNHKJRSFXULFFH-QGZVFWFLSA-N 0 0 406.486 3.357 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccccn1 ZINC000002398597 569282736 /nfs/dbraw/zinc/28/27/36/569282736.db2.gz FZFMKANUOKDAHG-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccn1 ZINC000002522874 569282877 /nfs/dbraw/zinc/28/28/77/569282877.db2.gz KANWWIWRRVYHSE-UHFFFAOYSA-N 0 0 409.471 3.044 50 30 HGEARN C=CCN1CC(=O)N2[C@H](c3ccccc3OCC)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002108873 569283742 /nfs/dbraw/zinc/28/37/42/569283742.db2.gz CPBGHIHMPQJTOO-GBXCKJPGSA-N 0 0 415.493 3.438 50 30 biogenic HGEARN CCN(CC)c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000252591622 569295620 /nfs/dbraw/zinc/29/56/20/569295620.db2.gz BBMDHYVFYVDMCE-UHFFFAOYSA-N 0 0 408.554 3.364 50 30 HGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)SC1=Nc1nccs1 ZINC000252601695 569296985 /nfs/dbraw/zinc/29/69/85/569296985.db2.gz FBNGOZUIUNLPOK-ZDUSSCGKSA-N 0 0 417.472 3.198 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2N=Cc2ccc(Br)cc2)n(C)c1=O ZINC000252607643 569297613 /nfs/dbraw/zinc/29/76/13/569297613.db2.gz HDJMGAIUFQSDDC-UHFFFAOYSA-N 0 0 414.259 3.389 50 30 HGEARN CCc1ccc(N2/C(=N/C(=O)c3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000007718497 569302038 /nfs/dbraw/zinc/30/20/38/569302038.db2.gz LSBSILUQDMJMMQ-DQBSXFRDSA-N 0 0 414.552 3.473 50 30 HGEARN CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000252624029 569309397 /nfs/dbraw/zinc/30/93/97/569309397.db2.gz PEUKKNBVCVXXGO-KRWDZBQOSA-N 0 0 411.483 3.453 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccccc3)C2=O)cc1 ZINC000252638191 569317474 /nfs/dbraw/zinc/31/74/74/569317474.db2.gz XZXKNQMGXRVEDQ-GOSISDBHSA-N 0 0 410.499 3.399 50 30 HGEARN Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)[C@H](C)S2)cc1 ZINC000252640241 569317789 /nfs/dbraw/zinc/31/77/89/569317789.db2.gz YRWAATZIKVZRTG-AWEZNQCLSA-N 0 0 417.512 3.013 50 30 HGEARN C=CCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 ZINC000002291474 569369102 /nfs/dbraw/zinc/36/91/02/569369102.db2.gz SLUWJCVPUBFDNE-UHFFFAOYSA-N 0 0 401.426 3.011 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000017886829 569369844 /nfs/dbraw/zinc/36/98/44/569369844.db2.gz PKKAJAYCAUPPCH-HXUWFJFHSA-N 0 0 411.454 3.319 50 30 HGEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1 ZINC000018144649 569383697 /nfs/dbraw/zinc/38/36/97/569383697.db2.gz UEKVIJSTUYQKSZ-UHFFFAOYSA-N 0 0 406.467 3.412 50 30 HGEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(cc1C#N)CCC3)CC2 ZINC000000663376 569384111 /nfs/dbraw/zinc/38/41/11/569384111.db2.gz ZSONPWYIKMWNLF-UHFFFAOYSA-N 0 0 409.511 3.136 50 30 HGEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1cc(Br)ccc1F ZINC000012428449 569401167 /nfs/dbraw/zinc/40/11/67/569401167.db2.gz SSFKOXOIJQMYLP-UHFFFAOYSA-N 0 0 416.235 3.327 50 30 HGEARN COc1ccc(-c2nc(NC(=O)[C@H](C)NC(=O)C=Cc3ccccc3)n[nH]2)cc1OC ZINC000013002675 569406408 /nfs/dbraw/zinc/40/64/08/569406408.db2.gz VTEZYZLHLSVELP-TZIYXEQSSA-N 0 0 421.457 3.295 50 30 HGEARN C=CCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1 ZINC000013352066 569411227 /nfs/dbraw/zinc/41/12/27/569411227.db2.gz PQYJZJZLPBGMID-UHFFFAOYSA-N 0 0 405.498 3.402 50 30 HGEARN O=C(NCCNC(=S)N[C@@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc(F)cc1 ZINC000328589503 569414719 /nfs/dbraw/zinc/41/47/19/569414719.db2.gz ZTWHVJSDECTQRJ-QGZVFWFLSA-N 0 0 420.941 3.363 50 30 HGEARN N#Cc1ccccc1COc1cccc(C(=O)N2CCC(C3N=NC(=O)O3)CC2)c1 ZINC000328590301 569414821 /nfs/dbraw/zinc/41/48/21/569414821.db2.gz KNWXUPNQIDTKML-UHFFFAOYSA-N 0 0 404.426 3.246 50 30 HGEARN CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2c(C)c(C)ccc2[N+](=O)[O-])n1 ZINC000040040125 571142289 /nfs/dbraw/zinc/14/22/89/571142289.db2.gz CKOLHMXMSZCLLK-UHFFFAOYSA-N 0 0 414.443 3.386 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1ccccc1SCC(F)(F)F ZINC000040115075 571172746 /nfs/dbraw/zinc/17/27/46/571172746.db2.gz ARADBRFQBMRDFM-UHFFFAOYSA-N 0 0 421.404 3.451 50 30 HGEARN Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040266742 571212922 /nfs/dbraw/zinc/21/29/22/571212922.db2.gz SYPHBTPYVKTDOD-UHFFFAOYSA-N 0 0 404.492 3.280 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009187298 571235148 /nfs/dbraw/zinc/23/51/48/571235148.db2.gz PMZVSYXBDUJEDY-XZHYIPMRSA-N 0 0 420.943 3.184 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cncn1-c1ccc(F)cc1 ZINC000009378247 571253346 /nfs/dbraw/zinc/25/33/46/571253346.db2.gz UBSPGLAWCRSBMH-UHFFFAOYSA-N 0 0 414.418 3.060 50 30 HGEARN O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009860275 571288695 /nfs/dbraw/zinc/28/86/95/571288695.db2.gz TUMXNZWZQGDYCU-CVEARBPZSA-N 0 0 421.931 3.082 50 30 HGEARN N#Cc1c(NC(=O)CNc2ccccc2C(=O)NC[C@H]2CCCO2)sc2c1CCC2 ZINC000009913882 571290114 /nfs/dbraw/zinc/29/01/14/571290114.db2.gz DMNDAJPLGSOLSI-CQSZACIVSA-N 0 0 424.526 3.068 50 30 HGEARN Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009941013 571291028 /nfs/dbraw/zinc/29/10/28/571291028.db2.gz TVERZJUZHOTHHA-RTBURBONSA-N 0 0 415.902 3.128 50 30 HGEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2F)c2ccccc21 ZINC000032072524 518265592 /nfs/dbraw/zinc/26/55/92/518265592.db2.gz CTMXZMJXTLEEID-QFIPXVFZSA-N 0 0 404.376 3.408 50 30 HGEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)NCc1ccccc1 ZINC000035767788 518745484 /nfs/dbraw/zinc/74/54/84/518745484.db2.gz JIXOHRASYHANAT-OAQYLSRUSA-N 0 0 411.502 3.185 50 30 HGEARN C=CCN(CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000007777403 518756828 /nfs/dbraw/zinc/75/68/28/518756828.db2.gz GRAISZCTPAVGRU-UHFFFAOYSA-N 0 0 412.511 3.193 50 30 HGEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O ZINC000013030015 518789939 /nfs/dbraw/zinc/78/99/39/518789939.db2.gz PTJNAAJWEGQLLN-FQEVSTJZSA-N 0 0 419.453 3.008 50 30 HGEARN C=CCN1CCN(C(=O)c2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1 ZINC000034682373 518863785 /nfs/dbraw/zinc/86/37/85/518863785.db2.gz RAHMNGLSVNPOIJ-UHFFFAOYSA-N 0 0 422.548 3.092 50 30 HGEARN C=CCNC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccc(C)cc4)c3[nH]2)C1 ZINC000049421252 518928894 /nfs/dbraw/zinc/92/88/94/518928894.db2.gz XNYQOOOFDSDRRA-INIZCTEOSA-N 0 0 408.527 3.479 50 30 HGEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000033280334 518929414 /nfs/dbraw/zinc/92/94/14/518929414.db2.gz UICUZMZXRGBXQO-LJQANCHMSA-N 0 0 411.889 3.499 50 30 HGEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000020898467 519037638 /nfs/dbraw/zinc/03/76/38/519037638.db2.gz BGMUKNQKHYXMDI-UHFFFAOYSA-N 0 0 414.527 3.432 50 30 HGEARN C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(OCC)cc3)nn2c1=O ZINC000016701203 519066330 /nfs/dbraw/zinc/06/63/30/519066330.db2.gz KHUSPRBKWZWCLG-XMHGGMMESA-N 0 0 405.479 3.329 50 30 HGEARN C=CCn1c(C(=O)NCc2cccc(F)c2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561515 519166863 /nfs/dbraw/zinc/16/68/63/519166863.db2.gz CTKUSVAHIHYLAW-UHFFFAOYSA-N 0 0 415.490 3.147 50 30 HGEARN C=CCn1c(CN(C(=O)NC(C)C)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031890 519178145 /nfs/dbraw/zinc/17/81/45/519178145.db2.gz DNNDOKAVWIFOTC-UHFFFAOYSA-N 0 0 418.563 3.371 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C)nc2ccccc2c1=O ZINC000009112670 519210745 /nfs/dbraw/zinc/21/07/45/519210745.db2.gz OMIRBJKKPWKWLQ-UHFFFAOYSA-N 0 0 423.494 3.408 50 30 HGEARN C=CCn1c(SCc2cc(-c3ccccc3)on2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000024712388 519236691 /nfs/dbraw/zinc/23/66/91/519236691.db2.gz MNYNBDSAIRABOT-OAHLLOKOSA-N 0 0 416.528 3.314 50 30 HGEARN CCCCCCCOc1ccc([C@@]2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1 ZINC000029747394 520064269 /nfs/dbraw/zinc/06/42/69/520064269.db2.gz SOHVQNVKUOGDFU-JOCHJYFZSA-N 0 0 403.523 3.093 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000020029009 520210770 /nfs/dbraw/zinc/21/07/70/520210770.db2.gz OQOZRMVFEHAYCX-WILYLXEWSA-N 0 0 415.461 3.392 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1 ZINC000102883877 520318767 /nfs/dbraw/zinc/31/87/67/520318767.db2.gz ALLSDISOAWKXNG-YDJIHCHBSA-N 0 0 410.470 3.329 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000020028935 520502000 /nfs/dbraw/zinc/50/20/00/520502000.db2.gz ZDIZSMYTGOUCSP-LSKLOWJMSA-N 0 0 401.434 3.002 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102877540 520842087 /nfs/dbraw/zinc/84/20/87/520842087.db2.gz XIQBQOGOVBHGAJ-YDJIHCHBSA-N 0 0 411.454 3.162 50 30 HGEARN CCCCOc1ccc(/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)cc1OC ZINC000032575632 520854115 /nfs/dbraw/zinc/85/41/15/520854115.db2.gz XSAOCSGXKBAWNH-STZFKDTASA-N 0 0 422.503 3.204 50 30 HGEARN CCOC(=O)[C@H]1CCC[N@H+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000041586344 521297772 /nfs/dbraw/zinc/29/77/72/521297772.db2.gz GWFBZZXKEFNGSF-BCUAHEQISA-N 0 0 422.481 3.487 50 30 HGEARN COC(=O)c1ccc(/C=C\C(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1 ZINC000222330990 521936056 /nfs/dbraw/zinc/93/60/56/521936056.db2.gz TVFVWFIMNRXLSR-DAXSKMNVSA-N 0 0 416.227 3.463 50 30 HGEARN COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000025762243 522955000 /nfs/dbraw/zinc/95/50/00/522955000.db2.gz PUWBURISCOOYRL-NRFANRHFSA-N 0 0 405.454 3.402 50 30 HGEARN CCn1c(SCCCC#N)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000040159375 523233933 /nfs/dbraw/zinc/23/39/33/523233933.db2.gz XWIUPCKMYDZBKA-UHFFFAOYSA-N 0 0 405.549 3.145 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 ZINC000009662078 523277941 /nfs/dbraw/zinc/27/79/41/523277941.db2.gz PFCFZDWSSUIBNV-LJQANCHMSA-N 0 0 422.437 3.451 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC ZINC000102877100 523788638 /nfs/dbraw/zinc/78/86/38/523788638.db2.gz YVPWJPLGGLAPTA-YDJIHCHBSA-N 0 0 411.454 3.080 50 30 HGEARN CN(C(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2)c1ccccc1 ZINC000020573569 523839669 /nfs/dbraw/zinc/83/96/69/523839669.db2.gz VEQWMZMXYLZSNB-UHFFFAOYSA-N 0 0 422.554 3.424 50 30 HGEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021722018 523894112 /nfs/dbraw/zinc/89/41/12/523894112.db2.gz ZWTYEDOUCIBHDH-JOCHJYFZSA-N 0 0 411.527 3.491 50 30 HGEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)Cn1c2ccccc2nc1S(C)(=O)=O ZINC000032751608 524034713 /nfs/dbraw/zinc/03/47/13/524034713.db2.gz GURLBTLLTONGNK-MOSHPQCFSA-N 0 0 409.511 3.320 50 30 HGEARN Cc1cc(N2CCN(CC#N)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1 ZINC000020533641 525079078 /nfs/dbraw/zinc/07/90/78/525079078.db2.gz HAZKIJICDLTVCL-UHFFFAOYSA-N 0 0 400.408 3.369 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccc(NC(=O)C2CCCC2)c1 ZINC000070010234 525405255 /nfs/dbraw/zinc/40/52/55/525405255.db2.gz SGWUZLKLHQHADL-UHFFFAOYSA-N 0 0 420.513 3.241 50 30 HGEARN COc1cccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccc(F)cc3)C2=O)c1 ZINC000100070787 526139605 /nfs/dbraw/zinc/13/96/05/526139605.db2.gz TWQPWGMFSGJHGA-UXHMZNKVSA-N 0 0 414.462 3.148 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000017948464 526271611 /nfs/dbraw/zinc/27/16/11/526271611.db2.gz YQHUBFKLKIYVPI-CQSZACIVSA-N 0 0 403.188 3.223 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 ZINC000024572898 526442045 /nfs/dbraw/zinc/44/20/45/526442045.db2.gz YCAWJGAGXHVYSR-UHFFFAOYSA-N 0 0 402.907 3.212 50 30 HGEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2ccccc21 ZINC000008133265 526466053 /nfs/dbraw/zinc/46/60/53/526466053.db2.gz OWVAZGNYKMQADG-DEOSSOPVSA-N 0 0 412.449 3.131 50 30 HGEARN N#CCSc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000029487191 526477427 /nfs/dbraw/zinc/47/74/27/526477427.db2.gz YAVMRPCEVOYPFH-UHFFFAOYSA-N 0 0 401.513 3.339 50 30 HGEARN NC(=O)[C@@H]1CC(C(=O)Nc2cccc(C#Cc3cccs3)c2)=NN1c1ccccc1 ZINC000030770461 526960246 /nfs/dbraw/zinc/96/02/46/526960246.db2.gz UUPDSEKGRKOFHX-NRFANRHFSA-N 0 0 414.490 3.207 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc2ncsc2c1 ZINC000036437914 527371214 /nfs/dbraw/zinc/37/12/14/527371214.db2.gz DLPYPVLHVJHPRA-UHFFFAOYSA-N 0 0 400.485 3.019 50 30 HGEARN O=C(C=CNCCNC=CC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl ZINC000022922811 527596496 /nfs/dbraw/zinc/59/64/96/527596496.db2.gz WTRNMIPERTXCIO-ZPUQHVIOSA-N 0 0 402.920 3.072 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000000703097 557062729 /nfs/dbraw/zinc/06/27/29/557062729.db2.gz LIOHIAIWWGHKBB-DYESRHJHSA-N 0 0 421.449 3.215 50 30 HGEARN CCN(CC)c1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000815988 557090460 /nfs/dbraw/zinc/09/04/60/557090460.db2.gz VRBZHVXOTNDLRR-QHCPKHFHSA-N 0 0 423.557 3.360 50 30 HGEARN CC1=C(C(=O)c2ccccc2)[C@]2(c3ccccc3NC2=O)C(C(=O)OC(C)C)=C(N)O1 ZINC000000989364 557133424 /nfs/dbraw/zinc/13/34/24/557133424.db2.gz NOPLVDXJYNQUSF-XMMPIXPASA-N 0 0 418.449 3.186 50 30 HGEARN CCCN1C(=O)[C@](NC(=O)c2ccncc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002863596 557411086 /nfs/dbraw/zinc/41/10/86/557411086.db2.gz ZFELZNXRIPCCIS-IBGZPJMESA-N 0 0 409.408 3.008 50 30 HGEARN CNC(=S)N/N=C/c1ccccc1OCCOc1ccc(Br)cc1 ZINC000002971162 557432867 /nfs/dbraw/zinc/43/28/67/557432867.db2.gz PZTYZDSLKIAJKI-UDWIEESQSA-N 0 0 408.321 3.335 50 30 HGEARN CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000004436211 557555306 /nfs/dbraw/zinc/55/53/06/557555306.db2.gz LCKHMQBBMNLYMP-MRXNPFEDSA-N 0 0 416.503 3.438 50 30 HGEARN CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000004777002 557596968 /nfs/dbraw/zinc/59/69/68/557596968.db2.gz KTROJOAWRUCVJR-KRWDZBQOSA-N 0 0 416.503 3.438 50 30 HGEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1 ZINC000004986692 557620853 /nfs/dbraw/zinc/62/08/53/557620853.db2.gz FDGJVJCEALNUMP-RHSMWYFYSA-N 0 0 421.449 3.437 50 30 HGEARN N=C(NOC(=O)c1ccccc1I)c1ccc(Cl)cc1 ZINC000005091474 557634794 /nfs/dbraw/zinc/63/47/94/557634794.db2.gz XQZIAYQBNDIQJR-UHFFFAOYSA-N 0 0 400.603 3.422 50 30 HGEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccccc1 ZINC000005483970 557656790 /nfs/dbraw/zinc/65/67/90/557656790.db2.gz OHPTWWMVQSJAIF-MRXNPFEDSA-N 0 0 402.244 3.020 50 30 HGEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(F)cc2)cc(OC)c1OC(C)=O ZINC000005789508 557674564 /nfs/dbraw/zinc/67/45/64/557674564.db2.gz YGTIERQOMCEMKM-UFFVCSGVSA-N 0 0 416.434 3.198 50 30 HGEARN COc1cc(OC)c(C=NN2C(=S)N=NC2COc2ccccc2)c(OC)c1 ZINC000006004252 557683897 /nfs/dbraw/zinc/68/38/97/557683897.db2.gz FZETZAXPBVKMEW-RGVLZGJSSA-N 0 0 400.460 3.054 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000006785955 557720986 /nfs/dbraw/zinc/72/09/86/557720986.db2.gz CJXIOBHFDUSUOE-HXUWFJFHSA-N 0 0 411.454 3.319 50 30 HGEARN CCOc1cc(C=Nn2cn[nH]c2=S)ccc1OCc1ccc(C(=O)OC)o1 ZINC000002793119 557764534 /nfs/dbraw/zinc/76/45/34/557764534.db2.gz RHPMHYBAFHUWEM-AWQFTUOYSA-N 0 0 402.432 3.180 50 30 HGEARN C/C(Cl)=C/Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396656 557785922 /nfs/dbraw/zinc/78/59/22/557785922.db2.gz LNZYYIGCTRTTPX-GYVVZKRYSA-N 0 0 421.288 3.055 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000008838053 557811750 /nfs/dbraw/zinc/81/17/50/557811750.db2.gz PCDBXWKJRWLZNB-QGZVFWFLSA-N 0 0 416.817 3.209 50 30 HGEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(F)cc1 ZINC000008968638 557816826 /nfs/dbraw/zinc/81/68/26/557816826.db2.gz XKJDMNFZVFASSM-MRXNPFEDSA-N 0 0 420.234 3.159 50 30 HGEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009243849 557832296 /nfs/dbraw/zinc/83/22/96/557832296.db2.gz QFICHVZIGIQSGF-LJQANCHMSA-N 0 0 415.511 3.459 50 30 HGEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000004328408 558260324 /nfs/dbraw/zinc/26/03/24/558260324.db2.gz ZWLAGTCIKKTZFU-SFHVURJKSA-N 0 0 401.470 3.162 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000019760469 558276157 /nfs/dbraw/zinc/27/61/57/558276157.db2.gz SOIWMEGZFXBTOQ-IBGZPJMESA-N 0 0 416.430 3.143 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)cs1 ZINC000019874545 558299993 /nfs/dbraw/zinc/29/99/93/558299993.db2.gz JLTJFPDWYMIQJX-NRFANRHFSA-N 0 0 416.543 3.111 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000020028922 558323408 /nfs/dbraw/zinc/32/34/08/558323408.db2.gz YGGBAFNELBVTAM-LIXBPZJASA-N 0 0 401.434 3.002 50 30 HGEARN C=CCN1C2=C(C(=O)N(C3CCCCC3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345026 558427073 /nfs/dbraw/zinc/42/70/73/558427073.db2.gz OGNGNVSEQWDOOC-NRFANRHFSA-N 0 0 411.502 3.385 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(OC(F)F)c1 ZINC000012973554 558489938 /nfs/dbraw/zinc/48/99/38/558489938.db2.gz MRPUCGPEXMJWJL-UHFFFAOYSA-N 0 0 409.414 3.011 50 30 HGEARN O=[N+]([O-])c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004402097 558499239 /nfs/dbraw/zinc/49/92/39/558499239.db2.gz DIVRUXPKQGLQNU-RCCKNPSSSA-N 0 0 410.482 3.206 50 30 HGEARN N=C(NOC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1 ZINC000013657246 558559199 /nfs/dbraw/zinc/55/91/99/558559199.db2.gz LDNYYIYBOVKMAX-UHFFFAOYSA-N 0 0 415.371 3.393 50 30 HGEARN Cc1nn(C)cc1C=Nn1cc(O)c(-c2nc(-c3ccc(Cl)cc3)cs2)c1N ZINC000013692369 558573809 /nfs/dbraw/zinc/57/38/09/558573809.db2.gz BBQRRPNAGUIOGY-QPJQQBGISA-N 0 0 412.906 3.052 50 30 HGEARN CCc1ccc(OCC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000013957757 558607998 /nfs/dbraw/zinc/60/79/98/558607998.db2.gz XHBXOAZPQAGFLE-UHFFFAOYSA-N 0 0 422.235 3.162 50 30 HGEARN O=[N+]([O-])c1ccc(N=NCc2ccncc2)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000004491988 558609701 /nfs/dbraw/zinc/60/97/01/558609701.db2.gz HGGUDJGMWVDPIZ-XSFVSMFZSA-N 0 0 403.464 3.001 50 30 HGEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000004543766 558664082 /nfs/dbraw/zinc/66/40/82/558664082.db2.gz CNCMAQZNRFWBDU-CIAFOILYSA-N 0 0 400.460 3.166 50 30 HGEARN Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)NCCC#N)cc12 ZINC000011070107 558730537 /nfs/dbraw/zinc/73/05/37/558730537.db2.gz LHBDYBAOVVFZBV-UHFFFAOYSA-N 0 0 416.890 3.295 50 30 HGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000015920064 558761941 /nfs/dbraw/zinc/76/19/41/558761941.db2.gz UNHUMNAGRKUOKC-SFHVURJKSA-N 0 0 401.846 3.309 50 30 HGEARN C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC(NC(=O)c2ccccc2)CC1 ZINC000011101590 558782159 /nfs/dbraw/zinc/78/21/59/558782159.db2.gz MDQFPCLBFOUUKX-OAHLLOKOSA-N 0 0 410.905 3.433 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000016741353 558803503 /nfs/dbraw/zinc/80/35/03/558803503.db2.gz PTHLWXCIXQUYQD-OAQYLSRUSA-N 0 0 423.465 3.221 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cccc(Cl)c2)Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000018179811 558832757 /nfs/dbraw/zinc/83/27/57/558832757.db2.gz UAGLWWKGWNMJKN-UHFFFAOYSA-N 0 0 411.849 3.461 50 30 HGEARN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013730297 558860939 /nfs/dbraw/zinc/86/09/39/558860939.db2.gz FGSLALCNZKTJOF-FQEVSTJZSA-N 0 0 418.453 3.209 50 30 HGEARN Fc1ccc(/C=N\OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1 ZINC000013778864 558869236 /nfs/dbraw/zinc/86/92/36/558869236.db2.gz NBSZDSFTDKCQHL-MRUKODCESA-N 0 0 401.405 3.212 50 30 HGEARN C=CCN(CC=C)C(=O)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O ZINC000004689338 558899375 /nfs/dbraw/zinc/89/93/75/558899375.db2.gz TUHKVDOKIQEFLV-SFHVURJKSA-N 0 0 415.287 3.235 50 30 HGEARN N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 ZINC000022998517 558984435 /nfs/dbraw/zinc/98/44/35/558984435.db2.gz BLWVMKKIVGMWRM-UHFFFAOYSA-N 0 0 410.474 3.286 50 30 HGEARN O=C(c1cccnc1)N1CC[C@]2(C1)NCc1ccccc1NC2=NCc1ccccc1 ZINC000097138291 558996534 /nfs/dbraw/zinc/99/65/34/558996534.db2.gz PPQKDYFHVTVIIB-RUZDIDTESA-N 0 0 411.509 3.480 50 30 HGEARN COc1cc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1O ZINC000097998968 559012623 /nfs/dbraw/zinc/01/26/23/559012623.db2.gz MVVRWSRRCJPUAG-RQOWECAXSA-N 0 0 404.216 3.390 50 30 HGEARN COC(=O)c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004737630 559041266 /nfs/dbraw/zinc/04/12/66/559041266.db2.gz SZZCGVVVKOLNHG-XQNSMLJCSA-N 0 0 423.521 3.085 50 30 HGEARN CCN=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000095264870 559079546 /nfs/dbraw/zinc/07/95/46/559079546.db2.gz WHKHIRTWRXMCAU-QGZVFWFLSA-N 0 0 401.463 3.497 50 30 HGEARN CNC(=O)c1[nH]cnc1N=C1SC[C@](O)(c2ccc(C)cc2)N1c1ccccc1 ZINC000016949347 559087182 /nfs/dbraw/zinc/08/71/82/559087182.db2.gz FOPTUXXTVVCETJ-QFBZFQIZSA-N 0 0 407.499 3.164 50 30 HGEARN Cc1c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 ZINC000014129572 559152755 /nfs/dbraw/zinc/15/27/55/559152755.db2.gz QYKIPGLRVSGNNR-UHFFFAOYSA-N 0 0 404.514 3.308 50 30 HGEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000100213214 559178311 /nfs/dbraw/zinc/17/83/11/559178311.db2.gz PEUKKNBVCVXXGO-IJCFDHGGSA-N 0 0 411.483 3.453 50 30 HGEARN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Oc2ccccc2C#N)ccc1C ZINC000004846963 559190382 /nfs/dbraw/zinc/19/03/82/559190382.db2.gz XERIOJCLPUZIRA-INIZCTEOSA-N 0 0 415.515 3.303 50 30 HGEARN N#Cc1ccccc1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000004863511 559193487 /nfs/dbraw/zinc/19/34/87/559193487.db2.gz BXIKQLRJAJCRDP-UHFFFAOYSA-N 0 0 410.385 3.129 50 30 HGEARN Cc1ccc(S(=O)(=O)NN=C2CCCC[C@@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000033784132 559244980 /nfs/dbraw/zinc/24/49/80/559244980.db2.gz LQMRXWFYRJJHPQ-IBGZPJMESA-N 0 0 406.529 3.046 50 30 HGEARN CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(C)nn(-c3ccccc3)c2N)c1 ZINC000100682151 559256049 /nfs/dbraw/zinc/25/60/49/559256049.db2.gz KXGBIURSCOQIKG-DJFICNOQSA-N 0 0 412.519 3.358 50 30 HGEARN Cc1ccc2c(c1)/C(=N\NS(=O)(=O)c1ccccc1)C(=O)N2Cc1ccccc1 ZINC000005171709 559287734 /nfs/dbraw/zinc/28/77/34/559287734.db2.gz QVWHBEUHAKUGIZ-XTQSDGFTSA-N 0 0 405.479 3.224 50 30 HGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005249625 560549276 /nfs/dbraw/zinc/54/92/76/560549276.db2.gz ZUGKMSCLLJQKQB-QLTQQZPISA-N 0 0 407.344 3.395 50 30 HGEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)ccc1O ZINC000005245915 560550424 /nfs/dbraw/zinc/55/04/24/560550424.db2.gz GYRYIMONVUTSFA-ZSEKCTLFSA-N 0 0 404.426 3.114 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000005266772 560554144 /nfs/dbraw/zinc/55/41/44/560554144.db2.gz PEFMNLLEEWIETR-XZHYIPMRSA-N 0 0 410.536 3.398 50 30 HGEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 ZINC000005268398 560558163 /nfs/dbraw/zinc/55/81/63/560558163.db2.gz GTPJUETVARXNCR-YCRPNKLZSA-N 0 0 416.437 3.186 50 30 HGEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1 ZINC000005302210 560562809 /nfs/dbraw/zinc/56/28/09/560562809.db2.gz WTKVTUYNIDCHIC-LAUBAEHRSA-N 0 0 400.438 3.480 50 30 HGEARN COCCN1COc2c(C)c3c(cc2C1)C(=O)/C(=C\c1ccc(OC)c(OC)c1)O3 ZINC000062001276 560565710 /nfs/dbraw/zinc/56/57/10/560565710.db2.gz JGBAIEUYTQJHLX-KEBDBYFISA-N 0 0 411.454 3.427 50 30 biogenic HGEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000005423625 560584911 /nfs/dbraw/zinc/58/49/11/560584911.db2.gz DHLIYCNHSDBXSN-UHFFFAOYSA-N 0 0 414.443 3.330 50 30 HGEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000005488903 560597774 /nfs/dbraw/zinc/59/77/74/560597774.db2.gz JWTGLJJBHMLMQM-KECLDWJTSA-N 0 0 402.497 3.100 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3 ZINC000017223847 560704576 /nfs/dbraw/zinc/70/45/76/560704576.db2.gz IFCILPLAKDZFIT-UHFFFAOYSA-N 0 0 418.449 3.135 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)C1CC1 ZINC000017953463 560731298 /nfs/dbraw/zinc/73/12/98/560731298.db2.gz GXMFRAZHCGXZPL-BCJLPTRNSA-N 0 0 405.328 3.005 50 30 HGEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(SC)cc1 ZINC000101041583 560766911 /nfs/dbraw/zinc/76/69/11/560766911.db2.gz BPUBWLLMNOGYEJ-VXPUYCOJSA-N 0 0 416.549 3.203 50 30 HGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)ccc1OC)C1=C(CCCC1=O)N2 ZINC000018088750 560774372 /nfs/dbraw/zinc/77/43/72/560774372.db2.gz JOTZVODPLKBOMT-MRXNPFEDSA-N 0 0 413.499 3.464 50 30 HGEARN C=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCCCCC)OC3=O)C(=O)O2)cs1 ZINC000004112352 560775953 /nfs/dbraw/zinc/77/59/53/560775953.db2.gz DBUYRAXJGMLGTE-VOBQZIQPSA-N 0 0 408.520 3.412 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(O)c3)C2)cc1OC ZINC000018198460 560783664 /nfs/dbraw/zinc/78/36/64/560783664.db2.gz UTVWWQPLKMOBMI-QRQCRPRQSA-N 0 0 418.453 3.417 50 30 HGEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1O ZINC000018199751 560783818 /nfs/dbraw/zinc/78/38/18/560783818.db2.gz BZGKWPDQGZDRPN-VOJFVSQTSA-N 0 0 409.471 3.052 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300579 560791246 /nfs/dbraw/zinc/79/12/46/560791246.db2.gz RBHYFNVYFYPUCN-QNWGQDPCSA-N 0 0 418.515 3.060 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102353341 560809795 /nfs/dbraw/zinc/80/97/95/560809795.db2.gz ZKKLYLPCAPQSAP-QNWGQDPCSA-N 0 0 418.515 3.060 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)c(C)c1 ZINC000102488749 560811913 /nfs/dbraw/zinc/81/19/13/560811913.db2.gz ORKLHTJWZYYNHX-MRJHHRETSA-N 0 0 424.497 3.083 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1 ZINC000102724366 560821710 /nfs/dbraw/zinc/82/17/10/560821710.db2.gz UEMPWZJADMLWEE-JBCNATCCSA-N 0 0 424.497 3.493 50 30 HGEARN CCCCCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000102784361 560827465 /nfs/dbraw/zinc/82/74/65/560827465.db2.gz NZHPDJDJEATDST-UHFFFAOYSA-N 0 0 419.547 3.013 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1 ZINC000102928715 560834685 /nfs/dbraw/zinc/83/46/85/560834685.db2.gz FLGRHKODIOTUGV-YDJIHCHBSA-N 0 0 421.453 3.305 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1 ZINC000102897338 560834777 /nfs/dbraw/zinc/83/47/77/560834777.db2.gz QYSXOYURWSVVNF-YDJIHCHBSA-N 0 0 410.470 3.185 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102897382 560834840 /nfs/dbraw/zinc/83/48/40/560834840.db2.gz KKJANAWXYZLCHF-MRJHHRETSA-N 0 0 423.465 3.415 50 30 HGEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102932170 560835589 /nfs/dbraw/zinc/83/55/89/560835589.db2.gz YAJRKBWQTXINPW-HOGKFDNTSA-N 0 0 420.509 3.139 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1 ZINC000102929992 560835869 /nfs/dbraw/zinc/83/58/69/560835869.db2.gz WFZCCSLCURXDNQ-JBCNATCCSA-N 0 0 417.465 3.404 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000103978724 560846242 /nfs/dbraw/zinc/84/62/42/560846242.db2.gz SSNFDKZKDXNKEH-NHFXJNLRSA-N 0 0 411.454 3.167 50 30 HGEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000104028574 560847754 /nfs/dbraw/zinc/84/77/54/560847754.db2.gz OSFQVFQHYHTILD-HNNXBMFYSA-N 0 0 416.393 3.465 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1 ZINC000015019516 560852210 /nfs/dbraw/zinc/85/22/10/560852210.db2.gz MSANOKAQWMGKNC-LLVKDONJSA-N 0 0 401.521 3.059 50 30 HGEARN N#Cc1ccccc1N1CCCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)CC1 ZINC000046849033 560878383 /nfs/dbraw/zinc/87/83/83/560878383.db2.gz ZNSHPOSFNTZHCU-QFIPXVFZSA-N 0 0 405.498 3.469 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1 ZINC000046127826 568428946 /nfs/dbraw/zinc/42/89/46/568428946.db2.gz BVYIKPDAWFCBPE-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 ZINC000046129093 568429119 /nfs/dbraw/zinc/42/91/19/568429119.db2.gz XCSIYJJYNLERQD-INIZCTEOSA-N 0 0 411.458 3.191 50 30 HGEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@H]2CCCO2)cc1 ZINC000046130253 568429292 /nfs/dbraw/zinc/42/92/92/568429292.db2.gz SEJALIIJRCIDDF-LJQANCHMSA-N 0 0 413.449 3.379 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@@H]2CCCO2)c1 ZINC000046131260 568429407 /nfs/dbraw/zinc/42/94/07/568429407.db2.gz ORTOIXFONWXGDO-INIZCTEOSA-N 0 0 417.412 3.128 50 30 HGEARN Cc1c(Cl)cccc1NC(=NC(=O)c1ccccc1)NCCN1CCOCC1 ZINC000046133932 568429725 /nfs/dbraw/zinc/42/97/25/568429725.db2.gz YDJDYRDKWLDIEZ-UHFFFAOYSA-N 0 0 400.910 3.179 50 30 HGEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)cc1)NCCN1CCOCC1 ZINC000046133566 568429738 /nfs/dbraw/zinc/42/97/38/568429738.db2.gz KZJFPLYMMFBYCM-UHFFFAOYSA-N 0 0 418.900 3.318 50 30 HGEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)ccc2C)cc1 ZINC000046134073 568429769 /nfs/dbraw/zinc/42/97/69/568429769.db2.gz BQKWVXOUQYDLFH-UHFFFAOYSA-N 0 0 424.545 3.232 50 30 HGEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1ccccc1)NCCN1CCOCC1 ZINC000046140682 568429980 /nfs/dbraw/zinc/42/99/80/568429980.db2.gz TUYUERQOHZONBJ-UHFFFAOYSA-N 0 0 400.910 3.179 50 30 HGEARN Cc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1C ZINC000046132532 568430299 /nfs/dbraw/zinc/43/02/99/568430299.db2.gz FHSKSMHIWNBFSV-IBGZPJMESA-N 0 0 409.486 3.452 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 ZINC000006653663 568456987 /nfs/dbraw/zinc/45/69/87/568456987.db2.gz MKADRWXSLQLVIG-RRFGBZISSA-N 0 0 406.866 3.112 50 30 HGEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1O ZINC000012347956 568495864 /nfs/dbraw/zinc/49/58/64/568495864.db2.gz QZKRGKVNFIICFJ-LJQANCHMSA-N 0 0 403.438 3.444 50 30 HGEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1O ZINC000012347973 568495947 /nfs/dbraw/zinc/49/59/47/568495947.db2.gz QZKRGKVNFIICFJ-IBGZPJMESA-N 0 0 403.438 3.444 50 30 HGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccccc1 ZINC000020310173 568598525 /nfs/dbraw/zinc/59/85/25/568598525.db2.gz NHFPDVZOGVKTTQ-OAQYLSRUSA-N 0 0 424.497 3.321 50 30 HGEARN Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n1 ZINC000095385172 568603508 /nfs/dbraw/zinc/60/35/08/568603508.db2.gz VXQCZOVFIKJNCU-UHFFFAOYSA-N 0 0 403.530 3.417 50 30 HGEARN N#Cc1cc(Br)ccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000095398712 568604582 /nfs/dbraw/zinc/60/45/82/568604582.db2.gz LEGNXKBFXUYFHI-UHFFFAOYSA-N 0 0 414.259 3.012 50 30 HGEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000020445022 568608326 /nfs/dbraw/zinc/60/83/26/568608326.db2.gz UISHXNVLDBBONJ-CUWSIIEESA-N 0 0 404.916 3.127 50 30 HGEARN Cc1c2c(cc3c1OCN(CCN1CCOCC1)C3)C(=O)/C(=C/c1ccccc1F)O2 ZINC000095916639 568658622 /nfs/dbraw/zinc/65/86/22/568658622.db2.gz RCMRAQSLDMBXSY-BKUYFWCQSA-N 0 0 424.472 3.234 50 30 HGEARN CC(C)Cn1c(C[C@H]2CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)nc2cccnc21 ZINC000096125024 568701054 /nfs/dbraw/zinc/70/10/54/568701054.db2.gz XSQJZMTVXOBRIP-GOSISDBHSA-N 0 0 423.542 3.212 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccc(Cl)cc2)c1=O ZINC000096292381 568721206 /nfs/dbraw/zinc/72/12/06/568721206.db2.gz ZPZYIBDLHCQDTM-UHFFFAOYSA-N 0 0 417.856 3.108 50 30 HGEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000012438233 568723027 /nfs/dbraw/zinc/72/30/27/568723027.db2.gz CQQXHCXCOFJFCM-PTPABZONSA-N 0 0 415.540 3.434 50 30 HGEARN N#Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccccc2)c1 ZINC000034694362 568734792 /nfs/dbraw/zinc/73/47/92/568734792.db2.gz JGPSKRZGQCSWSS-UHFFFAOYSA-N 0 0 411.465 3.384 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCCC)c(OC)c1)CC(=O)N2 ZINC000086057941 568753991 /nfs/dbraw/zinc/75/39/91/568753991.db2.gz YBCLVYIQXKWZAI-CYBMUJFWSA-N 0 0 401.488 3.320 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCCC)c(OC)c1)CC(=O)N2 ZINC000086057936 568754020 /nfs/dbraw/zinc/75/40/20/568754020.db2.gz YBCLVYIQXKWZAI-ZDUSSCGKSA-N 0 0 401.488 3.320 50 30 HGEARN COc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)c1 ZINC000015107969 568756540 /nfs/dbraw/zinc/75/65/40/568756540.db2.gz HXXWRPSXEVBARV-ZDUSSCGKSA-N 0 0 400.866 3.118 50 30 HGEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1OC(C)C ZINC000001009028 568762042 /nfs/dbraw/zinc/76/20/42/568762042.db2.gz JJUVRYASAYVJKD-FYJGNVAPSA-N 0 0 419.503 3.143 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002486976 568775169 /nfs/dbraw/zinc/77/51/69/568775169.db2.gz DEOSYOVGYDWJHS-IBGZPJMESA-N 0 0 416.499 3.473 50 30 HGEARN C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OC ZINC000002503495 568777592 /nfs/dbraw/zinc/77/75/92/568777592.db2.gz NODHTJLYWPXXDT-SFHVURJKSA-N 0 0 402.472 3.083 50 30 HGEARN CN(CC(=O)Nc1sc2c(c1C#N)CCCC2)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002620152 568787001 /nfs/dbraw/zinc/78/70/01/568787001.db2.gz QJZGXWRTPMDZMW-UHFFFAOYSA-N 0 0 423.947 3.411 50 30 HGEARN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O ZINC000002653640 568797137 /nfs/dbraw/zinc/79/71/37/568797137.db2.gz OGDKCVKLHUQOOR-MPBGBICISA-N 0 0 402.882 3.287 50 30 HGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@@]13C ZINC000257348603 568817568 /nfs/dbraw/zinc/81/75/68/568817568.db2.gz HISHZYNDXGKOJS-BDQYEZJRSA-N 0 0 404.503 3.060 50 30 HGEARN CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]21C ZINC000257357198 568818039 /nfs/dbraw/zinc/81/80/39/568818039.db2.gz MPUBWHQLXGUYMK-ZBWDLRKKSA-N 0 0 418.505 3.496 50 30 HGEARN CCOC(=O)N1CCN(CN2c3ccccc3/C(=N/c3ccc(F)cc3)C2=O)CC1 ZINC000226760276 568823351 /nfs/dbraw/zinc/82/33/51/568823351.db2.gz OCVNXWKDIQRSCU-GFMRDNFCSA-N 0 0 410.449 3.025 50 30 HGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1 ZINC000005864806 568826846 /nfs/dbraw/zinc/82/68/46/568826846.db2.gz VOMYUUZYSDLCNE-UHFFFAOYSA-N 0 0 407.304 3.210 50 30 HGEARN C[C@](C#N)(NC(=O)COc1ccc(Br)cc1Br)C1CC1 ZINC000005867961 568827270 /nfs/dbraw/zinc/82/72/70/568827270.db2.gz VUUBYLLVJLWIHG-CQSZACIVSA-N 0 0 402.086 3.399 50 30 HGEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000005961484 568832687 /nfs/dbraw/zinc/83/26/87/568832687.db2.gz UZNAZOJJGSTXDE-OYZNXWOWSA-N 0 0 414.410 3.269 50 30 biogenic HGEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1 ZINC000254790042 568856779 /nfs/dbraw/zinc/85/67/79/568856779.db2.gz ALJGHMCFAHISCX-UHFFFAOYSA-N 0 0 416.485 3.223 50 30 HGEARN N#C[C@H](C(=O)c1nc(N2CCCCCC2)ncc1Cl)c1nc2ccccc2c(=O)[nH]1 ZINC000003186622 568860420 /nfs/dbraw/zinc/86/04/20/568860420.db2.gz NBBSFKUHAOBBHM-CQSZACIVSA-N 0 0 422.876 3.237 50 30 HGEARN C=C1[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000003205519 568861680 /nfs/dbraw/zinc/86/16/80/568861680.db2.gz NRMLPJXDEJBKJE-ROUUACIJSA-N 0 0 410.386 3.499 50 30 HGEARN C=CCNC(=O)COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc21 ZINC000003322555 568880645 /nfs/dbraw/zinc/88/06/45/568880645.db2.gz GSPOPOZCVAGXSY-UHFFFAOYSA-N 0 0 406.438 3.378 50 30 HGEARN NC(=S)C(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCC1 ZINC000254853991 568909486 /nfs/dbraw/zinc/90/94/86/568909486.db2.gz MEXYBTQFPUOGQH-UHFFFAOYSA-N 0 0 412.359 3.401 50 30 HGEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000001275469 568909761 /nfs/dbraw/zinc/90/97/61/568909761.db2.gz IZQAAYWHFPQZHW-LFWZTCNZSA-N 0 0 402.458 3.283 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN(C)CC(=O)Nc3cccc(F)c3)sc2C1 ZINC000003541825 568913843 /nfs/dbraw/zinc/91/38/43/568913843.db2.gz UJUIYWCPZRPOLY-CYBMUJFWSA-N 0 0 414.506 3.393 50 30 HGEARN O=C(COc1ccc2c(c1)OC(=Cc1ccco1)C2=O)c1ccc2c(c1)NC(=O)CO2 ZINC000218084222 568925331 /nfs/dbraw/zinc/92/53/31/568925331.db2.gz ULQITUOIHVUKAC-UFFVCSGVSA-N 0 0 417.373 3.488 50 30 biogenic HGEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cnn(C)c3)CC(=O)O4)C2=O)cc1 ZINC000218125164 568926340 /nfs/dbraw/zinc/92/63/40/568926340.db2.gz GWQBPUCXONKGNR-CNQPKBAFSA-N 0 0 402.406 3.486 50 30 biogenic HGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCC4(CC3)OCCO4)c2)c1 ZINC000058055345 568928445 /nfs/dbraw/zinc/92/84/45/568928445.db2.gz WSGIOOFMLBODNK-UHFFFAOYSA-N 0 0 420.465 3.244 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NCc1ccccn1 ZINC000046126088 568930889 /nfs/dbraw/zinc/93/08/89/568930889.db2.gz SZTVOWNLLYXJTN-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1nc(-c2ccco2)no1 ZINC000218461061 568933644 /nfs/dbraw/zinc/93/36/44/568933644.db2.gz WMQRTKJBFNWSIK-UHFFFAOYSA-N 0 0 419.466 3.208 50 30 HGEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(Cl)ccc2C)n(C)c1=O ZINC000004249471 568954260 /nfs/dbraw/zinc/95/42/60/568954260.db2.gz YUSDFMNAQGIAGY-ZDUSSCGKSA-N 0 0 413.909 3.222 50 30 HGEARN CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(OCc3ccccc3)cc2)c1=O ZINC000004279684 568958569 /nfs/dbraw/zinc/95/85/69/568958569.db2.gz KGFZGRMIUHNNEF-ZMOGYAJESA-N 0 0 402.458 3.045 50 30 HGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21 ZINC000004305793 568960494 /nfs/dbraw/zinc/96/04/94/568960494.db2.gz FHRBVQRUWLKVRG-FQEVSTJZSA-N 0 0 416.506 3.478 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccnc1 ZINC000005101048 568964832 /nfs/dbraw/zinc/96/48/32/568964832.db2.gz LVKKTFFTJUYWCW-UHFFFAOYSA-N 0 0 408.487 3.215 50 30 HGEARN Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccccc1C#N ZINC000008170463 568979776 /nfs/dbraw/zinc/97/97/76/568979776.db2.gz JWISPCRBYLWSMV-UHFFFAOYSA-N 0 0 415.291 3.138 50 30 HGEARN C=CCOC(=O)c1sc(NC(=O)CN2CCC[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000006049400 568983857 /nfs/dbraw/zinc/98/38/57/568983857.db2.gz DICRCIZQCNEXPZ-CYBMUJFWSA-N 0 0 408.520 3.246 50 30 HGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000006072787 568992849 /nfs/dbraw/zinc/99/28/49/568992849.db2.gz GTUCFCOFWRJKAA-XGCXUPMPSA-N 0 0 414.410 3.269 50 30 biogenic HGEARN C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1 ZINC000012343849 568994388 /nfs/dbraw/zinc/99/43/88/568994388.db2.gz WQZZRXBGGFTRDU-JLHYYAGUSA-N 0 0 421.203 3.450 50 30 HGEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccnn1Cc1cccc(Cl)c1 ZINC000012977054 568997444 /nfs/dbraw/zinc/99/74/44/568997444.db2.gz GEVFQHNSDLAIEW-UHFFFAOYSA-N 0 0 402.911 3.402 50 30 HGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@](CO)(CCOc3ccccc3)C2)cc1 ZINC000014977925 569004143 /nfs/dbraw/zinc/00/41/43/569004143.db2.gz LLHJBNMYWXMTBB-AREMUKBSSA-N 0 0 421.537 3.493 50 30 HGEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2C)CC1=O ZINC000016903595 569005482 /nfs/dbraw/zinc/00/54/82/569005482.db2.gz LPKNPGRXEUPBHC-RBUKOAKNSA-N 0 0 405.498 3.287 50 30 HGEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)OCC)cc1)S(C)(=O)=O ZINC000001057527 569006287 /nfs/dbraw/zinc/00/62/87/569006287.db2.gz DGSXYPXFQSCJOH-UHFFFAOYSA-N 0 0 402.472 3.068 50 30 HGEARN C=CCN(C(=O)Nc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001442454 569006562 /nfs/dbraw/zinc/00/65/62/569006562.db2.gz XCXSRXPNWRNFOG-LJQANCHMSA-N 0 0 409.442 3.056 50 30 HGEARN CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cccc(C#Cc4cccs4)c3)ccc21 ZINC000012858227 569011282 /nfs/dbraw/zinc/01/12/82/569011282.db2.gz JXYXIOKPYJNASE-UHFFFAOYSA-N 0 0 415.474 3.423 50 30 HGEARN CCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000015838481 569013658 /nfs/dbraw/zinc/01/36/58/569013658.db2.gz WRMMSWMWCYETFN-UHFFFAOYSA-N 0 0 408.483 3.392 50 30 HGEARN C=C(C)CNC(=S)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCC1 ZINC000006329514 569043730 /nfs/dbraw/zinc/04/37/30/569043730.db2.gz ACTYYLPIKHPNQU-UHFFFAOYSA-N 0 0 410.609 3.180 50 30 HGEARN CCOC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)c1C ZINC000001965033 569060006 /nfs/dbraw/zinc/06/00/06/569060006.db2.gz YFLQTTYFJGDYIU-UHFFFAOYSA-N 0 0 404.444 3.383 50 30 HGEARN O=C1CCCC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000006529614 569063309 /nfs/dbraw/zinc/06/33/09/569063309.db2.gz YETKRKOCNQZDLU-LJQANCHMSA-N 0 0 415.449 3.207 50 30 HGEARN CCOc1cc(C(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc(OCC)c1OCC ZINC000004913097 569071655 /nfs/dbraw/zinc/07/16/55/569071655.db2.gz KAIDIILGIYAXSF-UHFFFAOYSA-N 0 0 417.418 3.268 50 30 HGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1OC ZINC000006661823 569085459 /nfs/dbraw/zinc/08/54/59/569085459.db2.gz AJAHQXAVJKEBBF-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)c1 ZINC000006670429 569086782 /nfs/dbraw/zinc/08/67/82/569086782.db2.gz VSADDPUGTGFLAM-UHFFFAOYSA-N 0 0 406.417 3.323 50 30 HGEARN CCNC(=O)N1CCS[C@]12c1cc(OC)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036164176 569103106 /nfs/dbraw/zinc/10/31/06/569103106.db2.gz YBSJXXZCCFWYTA-QFIPXVFZSA-N 0 0 422.510 3.045 50 30 HGEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167592 569103424 /nfs/dbraw/zinc/10/34/24/569103424.db2.gz YWFPUTQSLJEDPF-QHCPKHFHSA-N 0 0 419.506 3.252 50 30 HGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000006786332 569121367 /nfs/dbraw/zinc/12/13/67/569121367.db2.gz UZIRLOIDZCXFET-NRFANRHFSA-N 0 0 423.465 3.485 50 30 HGEARN COc1cccc(-c2nc(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)no2)c1 ZINC000065112218 569180527 /nfs/dbraw/zinc/18/05/27/569180527.db2.gz KAEQPJLKKYTGTA-UHFFFAOYSA-N 0 0 424.482 3.185 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(C(=O)NC4CC4)cc3)C2)cc1 ZINC000065179339 569190417 /nfs/dbraw/zinc/19/04/17/569190417.db2.gz SBLLUVDIKPSGRY-GOSISDBHSA-N 0 0 403.482 3.382 50 30 HGEARN N#CCCN(C(=O)COC(=O)Cc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000006997091 569197244 /nfs/dbraw/zinc/19/72/44/569197244.db2.gz GVZXBUAMDHBRDR-UHFFFAOYSA-N 0 0 414.845 3.144 50 30 HGEARN COc1ccccc1NC(=O)Cc1sc(NN=C2CCCc3ccccc32)nc1O ZINC000013132735 569211488 /nfs/dbraw/zinc/21/14/88/569211488.db2.gz AGVWNLBHZFOXNP-LJQANCHMSA-N 0 0 422.510 3.352 50 30 HGEARN N#Cc1cnc(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)nc1N ZINC000007462069 569239912 /nfs/dbraw/zinc/23/99/12/569239912.db2.gz GCPGYOSKHNZMAV-UHFFFAOYSA-N 0 0 402.439 3.469 50 30 HGEARN COc1cc(OC)c(N2C[C@H](C(=O)OCc3ccc(C#N)cc3)CC2=O)cc1Cl ZINC000007537152 569247241 /nfs/dbraw/zinc/24/72/41/569247241.db2.gz YRCWIFPIKIOVRA-OAHLLOKOSA-N 0 0 414.845 3.325 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccco1 ZINC000002372486 569282759 /nfs/dbraw/zinc/28/27/59/569282759.db2.gz JJVJRLHYSISTAL-UHFFFAOYSA-N 0 0 400.460 3.472 50 30 HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)c(F)c1 ZINC000002118673 569284847 /nfs/dbraw/zinc/28/48/47/569284847.db2.gz VBOLBFCVPCPDRQ-MRXNPFEDSA-N 0 0 407.413 3.082 50 30 HGEARN CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)CC1 ZINC000007598572 569288069 /nfs/dbraw/zinc/28/80/69/569288069.db2.gz IZEQJINFFGZNQY-UHFFFAOYSA-N 0 0 420.465 3.184 50 30 HGEARN CC(=NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000252596533 569296533 /nfs/dbraw/zinc/29/65/33/569296533.db2.gz CJXRVAGGSICFIM-UHFFFAOYSA-N 0 0 424.486 3.103 50 30 HGEARN O=C1NC(=NN=Cc2ccccc2O)S[C@H]1Cc1ccc(Br)cc1 ZINC000252633706 569315396 /nfs/dbraw/zinc/31/53/96/569315396.db2.gz WFVHDBLQTUNCSZ-HNNXBMFYSA-N 0 0 404.289 3.319 50 30 HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl ZINC000002306084 569372397 /nfs/dbraw/zinc/37/23/97/569372397.db2.gz FWYNRUXETZNBRO-INIZCTEOSA-N 0 0 405.878 3.457 50 30 HGEARN Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1 ZINC000009328332 569392385 /nfs/dbraw/zinc/39/23/85/569392385.db2.gz QYKQRMSYJHJMCO-UHFFFAOYSA-N 0 0 405.483 3.151 50 30 HGEARN CCOC(=O)c1ccc(N2C(=O)[C@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002396768 569394468 /nfs/dbraw/zinc/39/44/68/569394468.db2.gz KKNKTXBMIQSTCK-IBGZPJMESA-N 0 0 411.376 3.147 50 30 HGEARN CCOC(=O)c1n[nH]c([C@H](CC(C)C)NC(=O)c2cc(CC(C)C)[nH]c(=O)c2)n1 ZINC000328594503 569415819 /nfs/dbraw/zinc/41/58/19/569415819.db2.gz PDBUDXDCHUQRRX-HNNXBMFYSA-N 0 0 403.483 3.373 50 30 HGEARN CCOc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCc1ccc(C(=O)OC)o1 ZINC000008477986 571053599 /nfs/dbraw/zinc/05/35/99/571053599.db2.gz HBLROKZDDFCFMD-KEBDBYFISA-N 0 0 416.459 3.489 50 30 HGEARN COC(=O)c1ccc(COc2ccc(C=Nn3c(C)n[nH]c3=S)cc2OC)o1 ZINC000008511547 571067383 /nfs/dbraw/zinc/06/73/83/571067383.db2.gz HNBBZJBEKGWDPN-DJKKODMXSA-N 0 0 402.432 3.099 50 30 HGEARN N=C(NOS(=O)(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000008781459 571118915 /nfs/dbraw/zinc/11/89/15/571118915.db2.gz BWBZXBMRSHYYQK-UHFFFAOYSA-N 0 0 414.192 3.433 50 30 HGEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000039578184 571133696 /nfs/dbraw/zinc/13/36/96/571133696.db2.gz FVHBMEMWYFJXSZ-FQEVSTJZSA-N 0 0 401.369 3.006 50 30 HGEARN C[C@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000040116709 571174203 /nfs/dbraw/zinc/17/42/03/571174203.db2.gz SOMKVDLWFLUTEO-LJQANCHMSA-N 0 0 403.360 3.423 50 30 HGEARN COc1ccc(Nc2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)s2)cc1 ZINC000040127230 571179064 /nfs/dbraw/zinc/17/90/64/571179064.db2.gz CBGWBIPGYUIKLT-UHFFFAOYSA-N 0 0 411.472 3.203 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009009233 571210178 /nfs/dbraw/zinc/21/01/78/571210178.db2.gz XMPRRRNINHJNLK-FQEVSTJZSA-N 0 0 411.454 3.404 50 30 HGEARN CCCCOc1ccc(C=Nn2c(=O)[nH]c3c4ccc(OC)cc4[nH]c3c2=O)cc1 ZINC000009357253 571251293 /nfs/dbraw/zinc/25/12/93/571251293.db2.gz BFSYTUABNLVNAY-YDZHTSKRSA-N 0 0 406.442 3.241 50 30 HGEARN C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(C#N)c1 ZINC000009377617 571253106 /nfs/dbraw/zinc/25/31/06/571253106.db2.gz IKYAHXKRTPZMNY-ZDUSSCGKSA-N 0 0 416.466 3.100 50 30 HGEARN O=C(Nc1cccc(Cl)c1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009530057 571266573 /nfs/dbraw/zinc/26/65/73/571266573.db2.gz GMVDRZZNDRAHFG-HOTGVXAUSA-N 0 0 421.931 3.082 50 30 HGEARN COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2C(C)C)cc(OC)c1O ZINC000009530615 571266742 /nfs/dbraw/zinc/26/67/42/571266742.db2.gz NHPYETAPCPZMID-OQLLNIDSSA-N 0 0 403.456 3.046 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000009660432 571277208 /nfs/dbraw/zinc/27/72/08/571277208.db2.gz AGHKFQGURHVMQF-BTYIYWSLSA-N 0 0 403.442 3.106 50 30 HGEARN Cc1ccc(N2C(=O)N(Cc3ccc(C#N)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009941031 571291042 /nfs/dbraw/zinc/29/10/42/571291042.db2.gz FMNRXOSQFXWWFF-RTBURBONSA-N 0 0 415.902 3.128 50 30 HGEARN Cc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012786347 132367243 /nfs/dbraw/zinc/36/72/43/132367243.db2.gz GOESYWRJHUYIKB-UHFFFAOYSA-N 0 0 423.538 3.247 50 30 HGEARN N#Cc1cccnc1N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 ZINC000014328923 132460261 /nfs/dbraw/zinc/46/02/61/132460261.db2.gz BGKFWMFFEMTXAF-UHFFFAOYSA-N 0 0 414.391 3.344 50 30 HGEARN C#CCN(Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1)C1CCCCC1 ZINC000020782204 518263282 /nfs/dbraw/zinc/26/32/82/518263282.db2.gz FOWLVIOURJCKNA-OAQYLSRUSA-N 0 0 419.591 3.014 50 30 HGEARN C=CCN(C(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccccc1 ZINC000020574352 518735875 /nfs/dbraw/zinc/73/58/75/518735875.db2.gz SMFIEXKWLHYREQ-UHFFFAOYSA-N 0 0 404.401 3.410 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)=O ZINC000036121788 518750712 /nfs/dbraw/zinc/75/07/12/518750712.db2.gz YBRWELOBCPJPIM-IBGZPJMESA-N 0 0 402.491 3.427 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(OC)cc2)cc1 ZINC000001004101 518773171 /nfs/dbraw/zinc/77/31/71/518773171.db2.gz YHIOYHMXVRKMHG-UHFFFAOYSA-N 0 0 416.499 3.075 50 30 HGEARN C=CCN([C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1 ZINC000036004504 518802584 /nfs/dbraw/zinc/80/25/84/518802584.db2.gz BDTHHKHZWCJXCI-INIZCTEOSA-N 0 0 418.515 3.175 50 30 HGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872151 518836979 /nfs/dbraw/zinc/83/69/79/518836979.db2.gz AOUUTMBAUJGOSD-HXUWFJFHSA-N 0 0 423.469 3.364 50 30 HGEARN C=CCN1C(=O)[C@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020677021 518847934 /nfs/dbraw/zinc/84/79/34/518847934.db2.gz DPCWBWBYKOCBJK-FQEVSTJZSA-N 0 0 417.387 3.159 50 30 HGEARN C=CCN1C(C(C)=O)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O ZINC000015669423 518852721 /nfs/dbraw/zinc/85/27/21/518852721.db2.gz DLZQHKPYPNJBNZ-UHFFFAOYSA-N 0 0 413.451 3.000 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)c3nnc(-c4cccs4)o3)cc2C1=O ZINC000006847503 518853338 /nfs/dbraw/zinc/85/33/38/518853338.db2.gz HSSKJTXKBKVCSA-LLVKDONJSA-N 0 0 409.423 3.498 50 30 HGEARN C=CCOc1ccc(/C=C2/SC(=S)N(CCCN3CCOCC3)C2=O)cc1 ZINC000034864844 519015138 /nfs/dbraw/zinc/01/51/38/519015138.db2.gz UTKDZFMFYHNGMT-OBGWFSINSA-N 0 0 404.557 3.175 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2cccc(F)c2)c1=O ZINC000037557610 519157976 /nfs/dbraw/zinc/15/79/76/519157976.db2.gz ZAVCLBCNPATPRD-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2cccc(OC)c2)c1=O ZINC000037559308 519158241 /nfs/dbraw/zinc/15/82/41/519158241.db2.gz MLEGMNFTYIGDIJ-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(CN(CC)C(=S)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032371 519179311 /nfs/dbraw/zinc/17/93/11/519179311.db2.gz AFKUYIBXOADMJA-UHFFFAOYSA-N 0 0 420.604 3.148 50 30 HGEARN C=CCn1c(CN(CC)C(=O)c2ccco2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031183 519179512 /nfs/dbraw/zinc/17/95/12/519179512.db2.gz VNXOMLIKEWFQKX-UHFFFAOYSA-N 0 0 413.499 3.298 50 30 HGEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N[C@@](C)(C#N)C(C)C ZINC000008072613 519187865 /nfs/dbraw/zinc/18/78/65/519187865.db2.gz PKDULEILUYZTMO-NRFANRHFSA-N 0 0 413.547 3.498 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3cccc(NC(C)=O)c3)n2)n[nH]c1=S ZINC000026091892 519193134 /nfs/dbraw/zinc/19/31/34/519193134.db2.gz YFHACOVWVUSXCW-UHFFFAOYSA-N 0 0 414.516 3.385 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 ZINC000010300818 519251888 /nfs/dbraw/zinc/25/18/88/519251888.db2.gz DAXSEDQQFRRZHE-ZDUSSCGKSA-N 0 0 409.471 3.374 50 30 HGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NC2CCCCC2)c1C ZINC000064813586 519270959 /nfs/dbraw/zinc/27/09/59/519270959.db2.gz CUVBDXZGVAJRDN-UHFFFAOYSA-N 0 0 405.502 3.044 50 30 HGEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)N[C@H](C)c2ccccc2)c1=N ZINC000100627527 519272588 /nfs/dbraw/zinc/27/25/88/519272588.db2.gz SNASXAGFCODNCO-MRXNPFEDSA-N 0 0 413.481 3.114 50 30 HGEARN CC(C)OC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000009259319 519747677 /nfs/dbraw/zinc/74/76/77/519747677.db2.gz AQPGMBSYITUPLU-VXLYETTFSA-N 0 0 402.363 3.279 50 30 HGEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009423568 520902143 /nfs/dbraw/zinc/90/21/43/520902143.db2.gz CQSFVEWVAWQBJV-LGCYAQKOSA-N 0 0 410.561 3.123 50 30 HGEARN COc1cc(C=NNc2ccccc2Cl)cc(Br)c1OCC(N)=O ZINC000032465106 522006353 /nfs/dbraw/zinc/00/63/53/522006353.db2.gz DKFAPLPMBOIPED-ZBKNUEDVSA-N 0 0 412.671 3.421 50 30 HGEARN COc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC ZINC000024506019 522102151 /nfs/dbraw/zinc/10/21/51/522102151.db2.gz BHZHASDANCTHSU-UHFFFAOYSA-N 0 0 408.332 3.412 50 30 HGEARN COC(=O)c1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1 ZINC000020715006 522165645 /nfs/dbraw/zinc/16/56/45/522165645.db2.gz PYGAYZFSRXBYMG-UGSOOPFHSA-N 0 0 406.398 3.429 50 30 HGEARN COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(Cc2cccs2)C1=O ZINC000009850173 522742761 /nfs/dbraw/zinc/74/27/61/522742761.db2.gz NDBWVUHQPONRGD-ZHRUAKFBSA-N 0 0 416.480 3.355 50 30 HGEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)Nc2nnnn21 ZINC000001438449 522864045 /nfs/dbraw/zinc/86/40/45/522864045.db2.gz NZEKHWLAMFRXCW-INIZCTEOSA-N 0 0 409.833 3.069 50 30 HGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(C)c2C)CC1 ZINC000015786588 523268307 /nfs/dbraw/zinc/26/83/07/523268307.db2.gz SIUZLMLUIATSRS-UHFFFAOYSA-N 0 0 424.545 3.437 50 30 HGEARN COC(=O)C[C@@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1cccn1C)O2 ZINC000253412977 523280829 /nfs/dbraw/zinc/28/08/29/523280829.db2.gz SQGQEYVPHWKSDS-BEWREHSGSA-N 0 0 404.422 3.437 50 30 biogenic HGEARN COc1ccc(/C=N/N(CCc2ccncc2)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000009601160 523438308 /nfs/dbraw/zinc/43/83/08/523438308.db2.gz UJLYIPDICAMUMC-LFVJCYFKSA-N 0 0 420.494 3.118 50 30 HGEARN COCCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C ZINC000021243839 523499685 /nfs/dbraw/zinc/49/96/85/523499685.db2.gz ISLJUBFQHKISFS-UHFFFAOYSA-N 0 0 411.458 3.033 50 30 HGEARN COCCN1COc2c(C)c3c(cc2C1)C(=O)/C(=C/c1ccc(OC)cc1OC)O3 ZINC000032501353 523879213 /nfs/dbraw/zinc/87/92/13/523879213.db2.gz DXPGFZPMOIRESY-JMIUGGIZSA-N 0 0 411.454 3.427 50 30 HGEARN CCc1ccc(N2/C(=N/C(=O)c3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000007718501 523962096 /nfs/dbraw/zinc/96/20/96/523962096.db2.gz LSBSILUQDMJMMQ-DBWZVEGISA-N 0 0 414.552 3.473 50 30 HGEARN CNC(=O)COc1ccc(/C=C/C(=O)c2cc(Cl)c(OC)cc2OC)cc1OC ZINC000040139723 524074763 /nfs/dbraw/zinc/07/47/63/524074763.db2.gz OGRAGOLCCOJQGU-FNORWQNLSA-N 0 0 419.861 3.387 50 30 HGEARN COc1ccccc1NC(=NCc1ccncc1)NC(=O)c1ccc(NC(C)=O)cc1 ZINC000015729801 524329048 /nfs/dbraw/zinc/32/90/48/524329048.db2.gz CPSAAXWGMMLEEE-UHFFFAOYSA-N 0 0 417.469 3.256 50 30 HGEARN COc1ccccc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1 ZINC000040285885 524560025 /nfs/dbraw/zinc/56/00/25/524560025.db2.gz GYSPJOHRINAFDB-JOCHJYFZSA-N 0 0 420.469 3.027 50 30 HGEARN COc1ccc(OC)c(/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S2)c1 ZINC000001261206 524803265 /nfs/dbraw/zinc/80/32/65/524803265.db2.gz PNEYNDDAJINSKS-INIZCTEOSA-N 0 0 403.435 3.091 50 30 HGEARN Cc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cc1C ZINC000036740902 524896256 /nfs/dbraw/zinc/89/62/56/524896256.db2.gz BZRFHABJBGFLFP-HSZRJFAPSA-N 0 0 422.460 3.156 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccnc3)C2)cc1OC ZINC000009016053 525232684 /nfs/dbraw/zinc/23/26/84/525232684.db2.gz UWJKVRCAZMIDFY-BTYIYWSLSA-N 0 0 403.442 3.106 50 30 HGEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC#Cc3ccccc3)cc2)C1 ZINC000032899023 525387767 /nfs/dbraw/zinc/38/77/67/525387767.db2.gz MXJKXKSXCYUGNY-KDURUIRLSA-N 0 0 410.539 3.135 50 30 HGEARN Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(S(=O)(=O)N=C3CCCN3)cc1)C2 ZINC000037224420 526177637 /nfs/dbraw/zinc/17/76/37/526177637.db2.gz FRKTYHKNAQQTKE-SFHVURJKSA-N 0 0 415.540 3.121 50 30 HGEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@H]1c1ccc(Br)cc1 ZINC000016034347 526431121 /nfs/dbraw/zinc/43/11/21/526431121.db2.gz UUQAVRCMDBGQNW-GUDVDZBRSA-N 0 0 419.282 3.461 50 30 HGEARN N#CCc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)cc1 ZINC000221986625 526481509 /nfs/dbraw/zinc/48/15/09/526481509.db2.gz UYSKUDVIYITVJH-AQTBWJFISA-N 0 0 409.442 3.358 50 30 HGEARN N#CCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000032900434 526484699 /nfs/dbraw/zinc/48/46/99/526484699.db2.gz XRVFNFWVPXNMBF-AWEZNQCLSA-N 0 0 409.920 3.259 50 30 HGEARN Cc1oc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1S(=O)(=O)N(C)C ZINC000040268526 526752804 /nfs/dbraw/zinc/75/28/04/526752804.db2.gz UEMMAVKBLWWYAN-UHFFFAOYSA-N 0 0 400.460 3.001 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102646575 526954602 /nfs/dbraw/zinc/95/46/02/526954602.db2.gz 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CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccccc1C(F)(F)F ZINC000000921412 557119196 /nfs/dbraw/zinc/11/91/96/557119196.db2.gz KIHQXIWCEZYPLC-CYBMUJFWSA-N 0 0 405.376 3.283 50 30 HGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])c(C)s1 ZINC000001022110 557144192 /nfs/dbraw/zinc/14/41/92/557144192.db2.gz YXZWWFZYQQDDNQ-HNNXBMFYSA-N 0 0 406.460 3.455 50 30 HGEARN CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC ZINC000001174925 557226992 /nfs/dbraw/zinc/22/69/92/557226992.db2.gz RVWZOGLCVHTHGJ-WOJGMQOQSA-N 0 0 413.293 3.169 50 30 HGEARN COc1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000001310283 557255008 /nfs/dbraw/zinc/25/50/08/557255008.db2.gz GJZJDGDFHFPFMI-XYHOIZSOSA-N 0 0 416.890 3.299 50 30 HGEARN CCOC(=O)CN1c2ccccc2[C@@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000002310237 557336194 /nfs/dbraw/zinc/33/61/94/557336194.db2.gz YJAHQXJKJUCIIQ-CDXVOWIZSA-N 0 0 405.450 3.013 50 30 HGEARN C#CCOc1ccc(Br)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000002934000 557428096 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O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800533 560828515 /nfs/dbraw/zinc/82/85/15/560828515.db2.gz FSPZHJTZIKJIHD-SQMUXHPUSA-N 0 0 408.410 3.196 50 30 HGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102864192 560832447 /nfs/dbraw/zinc/83/24/47/560832447.db2.gz POGXSDZOGAXQLH-YDJIHCHBSA-N 0 0 420.421 3.314 50 30 HGEARN CCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000103201451 560840662 /nfs/dbraw/zinc/84/06/62/560840662.db2.gz UWTGHOORPPKTME-FQEVSTJZSA-N 0 0 419.541 3.413 50 30 HGEARN COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)[C@]2(C#N)C(=N)OC(=N)[C@]12C#N ZINC000104182049 560849328 /nfs/dbraw/zinc/84/93/28/560849328.db2.gz SCHPPGPABPIECI-MTIDIVMFSA-N 0 0 401.426 3.094 50 30 HGEARN CCCCCCCCN1C(=O)C(=C(C)NCCCOCC2CC2)C(=O)NC1=S ZINC000104945685 560857293 /nfs/dbraw/zinc/85/72/93/560857293.db2.gz VFUZBMAZIZVOMX-FBMGVBCBSA-N 0 0 409.596 3.271 50 30 HGEARN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O ZINC000047348283 560886325 /nfs/dbraw/zinc/88/63/25/560886325.db2.gz KWWOZDVBQOEBHT-HXUWFJFHSA-N 0 0 401.369 3.006 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(Cl)ccc1C)CC(=O)N2 ZINC000046074488 568426747 /nfs/dbraw/zinc/42/67/47/568426747.db2.gz LEYUSVKXIJPYRB-LLVKDONJSA-N 0 0 404.879 3.074 50 30 HGEARN CCOc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)cc1 ZINC000046129017 568429122 /nfs/dbraw/zinc/42/91/22/568429122.db2.gz ZFNGGAVQHZXDPM-GOSISDBHSA-N 0 0 411.458 3.191 50 30 HGEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@H]2CCCO2)cc1 ZINC000046130246 568429185 /nfs/dbraw/zinc/42/91/85/568429185.db2.gz NGNQKWPLVMRYCN-LJQANCHMSA-N 0 0 413.449 3.379 50 30 HGEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@@H]2CCCO2)cc1 ZINC000046130242 568429198 /nfs/dbraw/zinc/42/91/98/568429198.db2.gz NGNQKWPLVMRYCN-IBGZPJMESA-N 0 0 413.449 3.379 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)cc(C)c2)cc1 ZINC000046134577 568429828 /nfs/dbraw/zinc/42/98/28/568429828.db2.gz VPSBBQKCJBVAGP-UHFFFAOYSA-N 0 0 408.546 3.396 50 30 HGEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046134676 568430075 /nfs/dbraw/zinc/43/00/75/568430075.db2.gz AGIMHYOCLCLCSE-UHFFFAOYSA-N 0 0 418.900 3.318 50 30 HGEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@@H]1CCCO1 ZINC000046132288 568430210 /nfs/dbraw/zinc/43/02/10/568430210.db2.gz UALCHKPLVQXVFJ-IBGZPJMESA-N 0 0 424.501 3.339 50 30 HGEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046133024 568430276 /nfs/dbraw/zinc/43/02/76/568430276.db2.gz RNLLNCMKAUWDMB-GOSISDBHSA-N 0 0 411.458 3.191 50 30 HGEARN C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 ZINC000002671188 568454329 /nfs/dbraw/zinc/45/43/29/568454329.db2.gz SKAKILNYZALSAI-UHFFFAOYSA-N 0 0 424.573 3.243 50 30 HGEARN N#CC1(NC(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)CCCC1 ZINC000006654592 568457026 /nfs/dbraw/zinc/45/70/26/568457026.db2.gz PNQPZBFSEPWTCX-SNAWJCMRSA-N 0 0 404.850 3.010 50 30 HGEARN COc1c2c(cc3c1[C@H](C#CCNc1ccc([N+](=O)[O-])cc1C)N(C)CC3)OCO2 ZINC000020113314 568589146 /nfs/dbraw/zinc/58/91/46/568589146.db2.gz UYJFJURKVQYFPB-SFHVURJKSA-N 0 0 409.442 3.285 50 30 biogenic HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020310631 568598596 /nfs/dbraw/zinc/59/85/96/568598596.db2.gz AQDNWIMOUAAQFE-SFHVURJKSA-N 0 0 400.862 3.186 50 30 HGEARN CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000020445058 568608345 /nfs/dbraw/zinc/60/83/45/568608345.db2.gz FXQSLSACKSBXJG-VXAPJYQHSA-N 0 0 414.980 3.373 50 30 HGEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000095483063 568634876 /nfs/dbraw/zinc/63/48/76/568634876.db2.gz OGIFWKMHCSQLGM-IBGZPJMESA-N 0 0 401.422 3.459 50 30 HGEARN COc1ccc(C(=O)Nc2c[nH]nc2[C@H]2CCCN(c3ccc(C#N)cn3)C2)cc1 ZINC000095999583 568680525 /nfs/dbraw/zinc/68/05/25/568680525.db2.gz BQBALLRUAIKUNY-KRWDZBQOSA-N 0 0 402.458 3.321 50 30 HGEARN COc1ccc([C@H]2Nc3nonc3N=C3CC(C)(C)CC(=O)C32)c(OC)c1OC ZINC000012388920 568683660 /nfs/dbraw/zinc/68/36/60/568683660.db2.gz IPSQTKOMRVCEHG-OAHLLOKOSA-N 0 0 400.435 3.317 50 30 HGEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NC3CCCCC3)c2)c(=O)c1C#N ZINC000021354120 568687991 /nfs/dbraw/zinc/68/79/91/568687991.db2.gz PVOGYRSVXMTNOK-UHFFFAOYSA-N 0 0 406.486 3.038 50 30 HGEARN CCOC(=O)C(=O)Nc1nnc(SCc2nnc(-c3ccccc3C)o2)s1 ZINC000021359220 568689943 /nfs/dbraw/zinc/68/99/43/568689943.db2.gz OFUUFNYQOUGBTN-UHFFFAOYSA-N 0 0 405.461 3.340 50 30 HGEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000096305225 568723451 /nfs/dbraw/zinc/72/34/51/568723451.db2.gz CUDHDLOLUYWAHE-AWEZNQCLSA-N 0 0 411.556 3.374 50 30 HGEARN Cn1c2ccccc2nc1-c1c(N)n(Cc2ccccc2)c2nc(C#N)c(C#N)nc12 ZINC000000943952 568753477 /nfs/dbraw/zinc/75/34/77/568753477.db2.gz RVWCBIABQXXJPM-UHFFFAOYSA-N 0 0 404.437 3.359 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC)c(OCC)c1)CC(=O)N2 ZINC000086057993 568754052 /nfs/dbraw/zinc/75/40/52/568754052.db2.gz QAHUFPSILRWNSM-CYBMUJFWSA-N 0 0 401.488 3.320 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)ccc1O ZINC000002481502 568774964 /nfs/dbraw/zinc/77/49/64/568774964.db2.gz XRFFVTCEPQHSQI-SFHVURJKSA-N 0 0 417.845 3.015 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002486978 568775197 /nfs/dbraw/zinc/77/51/97/568775197.db2.gz DEOSYOVGYDWJHS-LJQANCHMSA-N 0 0 416.499 3.473 50 30 HGEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 ZINC000225610527 568775862 /nfs/dbraw/zinc/77/58/62/568775862.db2.gz GKVMQVFPCGIAIV-QGZVFWFLSA-N 0 0 417.538 3.352 50 30 HGEARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)CCC#N)cc3n2)cc1 ZINC000002504251 568777533 /nfs/dbraw/zinc/77/75/33/568777533.db2.gz RBIVHTIUCVJILS-UHFFFAOYSA-N 0 0 403.364 3.409 50 30 HGEARN Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1 ZINC000057490230 568843907 /nfs/dbraw/zinc/84/39/07/568843907.db2.gz UNIZWHPNCGDSRU-UHFFFAOYSA-N 0 0 416.462 3.033 50 30 HGEARN C=CCN1c2ccccc2/C(=N/NC(=S)Nc2ccc(C(=O)OCC)cc2)C1=O ZINC000003041467 568847932 /nfs/dbraw/zinc/84/79/32/568847932.db2.gz OCPCQZVXLYBEAG-NKFKGCMQSA-N 0 0 408.483 3.087 50 30 HGEARN N#Cc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1Cl ZINC000003333251 568882500 /nfs/dbraw/zinc/88/25/00/568882500.db2.gz DJVDDQWEWBIMAT-INIZCTEOSA-N 0 0 415.858 3.196 50 30 HGEARN Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCC3)c1 ZINC000003358230 568887193 /nfs/dbraw/zinc/88/71/93/568887193.db2.gz JAOCBANOGBFBCC-UHFFFAOYSA-N 0 0 410.528 3.432 50 30 HGEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1 ZINC000003399635 568896141 /nfs/dbraw/zinc/89/61/41/568896141.db2.gz OEOKFTUOCQJEFR-UHFFFAOYSA-N 0 0 403.439 3.209 50 30 HGEARN C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N[C@@H](C)c3ccco3)nc2c1=O ZINC000072430380 568920640 /nfs/dbraw/zinc/92/06/40/568920640.db2.gz XXILDOXHHVAVKT-HNNXBMFYSA-N 0 0 418.453 3.442 50 30 HGEARN O=C(NCc1ccccc1F)[C@H]1CCCN1C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000001390306 568924380 /nfs/dbraw/zinc/92/43/80/568924380.db2.gz UCJSGZCGCZZROR-QGZVFWFLSA-N 0 0 412.848 3.436 50 30 HGEARN COc1ccc(COC(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1OC ZINC000001396143 568926322 /nfs/dbraw/zinc/92/63/22/568926322.db2.gz VPOVNVWILOEQCH-UHFFFAOYSA-N 0 0 401.802 3.460 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(CCc4nc(C)cs4)CC3=O)n2)cc1 ZINC000218150509 568926570 /nfs/dbraw/zinc/92/65/70/568926570.db2.gz GAXKPRRPWYZIEA-UHFFFAOYSA-N 0 0 412.540 3.338 50 30 HGEARN COc1ccccc1C(=O)OC1=C(C(C)=O)N(C(C)C)S(=O)(=O)c2ccccc21 ZINC000015669431 568960948 /nfs/dbraw/zinc/96/09/48/568960948.db2.gz QMHPJQHRJFZYHH-UHFFFAOYSA-N 0 0 415.467 3.223 50 30 HGEARN C=CCNc1nc([C@]2(C)C[C@]3(C[C@@H](COCCCCC)OC3=O)C(=O)O2)cs1 ZINC000004112354 568963303 /nfs/dbraw/zinc/96/33/03/568963303.db2.gz DBUYRAXJGMLGTE-GKCIPKSASA-N 0 0 408.520 3.412 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1 ZINC000004419115 568963721 /nfs/dbraw/zinc/96/37/21/568963721.db2.gz YEGPJHKHDIMQHW-QGZVFWFLSA-N 0 0 421.497 3.383 50 30 HGEARN C=CCN1C(=O)/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)NC1=S ZINC000004711364 568964011 /nfs/dbraw/zinc/96/40/11/568964011.db2.gz FWOOCEOIUAWPFR-RVDMUPIBSA-N 0 0 405.401 3.309 50 30 HGEARN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OCC)c2)C(=O)NC1=S ZINC000004723867 568964268 /nfs/dbraw/zinc/96/42/68/568964268.db2.gz WQAHCELDYKHNPN-MDWZMJQESA-N 0 0 408.907 3.339 50 30 HGEARN C#CCOc1ccc(/C=C2\C(C)=NN(c3nc(C)c(C(=O)OCC)s3)C2=O)cc1 ZINC000005025181 568964835 /nfs/dbraw/zinc/96/48/35/568964835.db2.gz AMSNTLQNEHZERE-SFQUDFHCSA-N 0 0 409.467 3.446 50 30 HGEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(C)cc2)n(C)c1=O ZINC000004304046 568977384 /nfs/dbraw/zinc/97/73/84/568977384.db2.gz BDUDYFQFXPPNFM-UHFFFAOYSA-N 0 0 411.465 3.300 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1 ZINC000008471713 568978888 /nfs/dbraw/zinc/97/88/88/568978888.db2.gz QUSSKBDGXHZTJL-ZDUSSCGKSA-N 0 0 409.471 3.374 50 30 HGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(C3CC3)o2)c1C#N ZINC000012808121 568980568 /nfs/dbraw/zinc/98/05/68/568980568.db2.gz CEXSYUIYQFASHT-AWEZNQCLSA-N 0 0 401.492 3.147 50 30 HGEARN C=CCn1c(SCC(=O)N2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000001465475 568990950 /nfs/dbraw/zinc/99/09/50/568990950.db2.gz KNZVFVIIZWPCNY-ZDUSSCGKSA-N 0 0 403.573 3.483 50 30 HGEARN COC(=O)COc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000006073812 568992634 /nfs/dbraw/zinc/99/26/34/568992634.db2.gz TUHXDABNGVTCQV-PXNMLYILSA-N 0 0 414.410 3.189 50 30 biogenic HGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 ZINC000012037723 568992992 /nfs/dbraw/zinc/99/29/92/568992992.db2.gz HJEAZVOAINABIR-UWJYYQICSA-N 0 0 424.545 3.304 50 30 HGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 ZINC000012037721 568993056 /nfs/dbraw/zinc/99/30/56/568993056.db2.gz HJEAZVOAINABIR-LAUBAEHRSA-N 0 0 424.545 3.304 50 30 HGEARN C=CCN(CC=C)C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O ZINC000012201748 568993688 /nfs/dbraw/zinc/99/36/88/568993688.db2.gz XLFVAKRQYTULQE-DEOSSOPVSA-N 0 0 410.514 3.225 50 30 HGEARN C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)CC1 ZINC000012513545 568995319 /nfs/dbraw/zinc/99/53/19/568995319.db2.gz FFSUBCOACLPABS-VJBWXMMDSA-N 0 0 420.561 3.216 50 30 HGEARN C=C(C)Cn1nnc2c(sc3nc(N4CCCC4)c4c(c32)CC(C)(C)OC4)c1=O ZINC000013734901 569000755 /nfs/dbraw/zinc/00/07/55/569000755.db2.gz ZMXMQIATNDKHPG-UHFFFAOYSA-N 0 0 411.531 3.429 50 30 HGEARN C=CCn1cnnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2 ZINC000014199429 569002210 /nfs/dbraw/zinc/00/22/10/569002210.db2.gz VFJAJCAPUPBHLF-LLVKDONJSA-N 0 0 406.533 3.168 50 30 HGEARN C#CC(CC)(CC)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H](C)CC ZINC000014638831 569003126 /nfs/dbraw/zinc/00/31/26/569003126.db2.gz VQVSSYJCCSJGAB-KXBFYZLASA-N 0 0 420.937 3.336 50 30 HGEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008462629 569004324 /nfs/dbraw/zinc/00/43/24/569004324.db2.gz CVRQNBYNUTWBSK-MRJHHRETSA-N 0 0 424.497 3.157 50 30 HGEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccncc1 ZINC000016807846 569005389 /nfs/dbraw/zinc/00/53/89/569005389.db2.gz NSMQBSLKKFVWSY-UHFFFAOYSA-N 0 0 423.498 3.434 50 30 HGEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000001108744 569006295 /nfs/dbraw/zinc/00/62/95/569006295.db2.gz CQVUOMOYQCACRW-LJQANCHMSA-N 0 0 402.244 3.099 50 30 HGEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(Br)c2)C1=O ZINC000001164779 569006324 /nfs/dbraw/zinc/00/63/24/569006324.db2.gz LKLZWRKMQGYMIL-NTEUORMPSA-N 0 0 424.272 3.061 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(OC)cc2)C1=O ZINC000002488742 569007454 /nfs/dbraw/zinc/00/74/54/569007454.db2.gz DVRSQJRFJUWCIQ-FQEVSTJZSA-N 0 0 416.271 3.451 50 30 HGEARN C=CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)Cc1cccs1 ZINC000019540431 569018097 /nfs/dbraw/zinc/01/80/97/569018097.db2.gz RQWPZUZSJLDFOZ-UHFFFAOYSA-N 0 0 421.588 3.405 50 30 HGEARN C=CCOc1ccc(/C=C2\SC(=S)N(CCCN3CCOCC3)C2=O)cc1 ZINC000019891138 569018554 /nfs/dbraw/zinc/01/85/54/569018554.db2.gz UTKDZFMFYHNGMT-SDXDJHTJSA-N 0 0 404.557 3.175 50 30 HGEARN C[C@@H]1CCc2c(sc3ncn(CC(=O)N(CCC#N)Cc4ccco4)c(=O)c32)C1 ZINC000012934813 569026172 /nfs/dbraw/zinc/02/61/72/569026172.db2.gz ORSUROGJLLXIPF-CQSZACIVSA-N 0 0 410.499 3.118 50 30 HGEARN CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(C#N)c1 ZINC000006249403 569034714 /nfs/dbraw/zinc/03/47/14/569034714.db2.gz TUPMSZSVLGBGKG-UHFFFAOYSA-N 0 0 412.515 3.051 50 30 HGEARN Cc1cc(NC(=O)[C@@H](C)SCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)no1 ZINC000006361481 569045936 /nfs/dbraw/zinc/04/59/36/569045936.db2.gz JYQMYGBGOGYFRQ-QWHCGFSZSA-N 0 0 416.459 3.135 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000006658473 569083420 /nfs/dbraw/zinc/08/34/20/569083420.db2.gz PYRMGAMDBUDISL-QLTQQZPISA-N 0 0 407.344 3.251 50 30 HGEARN C=CCOc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 ZINC000064988708 569146968 /nfs/dbraw/zinc/14/69/68/569146968.db2.gz KDXAUFNHLPXYDX-FQEVSTJZSA-N 0 0 416.499 3.116 50 30 HGEARN Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C#N)cc4)ccn3n2)c(C)c1 ZINC000169776348 569173100 /nfs/dbraw/zinc/17/31/00/569173100.db2.gz QLDGYXFBDGVGGA-UHFFFAOYSA-N 0 0 411.465 3.082 50 30 HGEARN N#Cc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000065096299 569176766 /nfs/dbraw/zinc/17/67/66/569176766.db2.gz PDCXQJPYPWAABL-UHFFFAOYSA-N 0 0 411.458 3.477 50 30 HGEARN Cc1nn(C)cc1C(=O)C1C(C(F)F)=Nc2ncnn2[C@H]1c1ccc(Cl)cc1 ZINC000006921441 569182531 /nfs/dbraw/zinc/18/25/31/569182531.db2.gz PKLMBIXWLWXMHC-HNNXBMFYSA-N 0 0 404.808 3.390 50 30 HGEARN N#CCn1c(COC(=O)Cc2coc3cc4c(cc23)CCC4)nc2ccccc2c1=O ZINC000006933720 569184521 /nfs/dbraw/zinc/18/45/21/569184521.db2.gz KWYKCBBJUKFAOJ-UHFFFAOYSA-N 0 0 413.433 3.441 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000013127800 569211344 /nfs/dbraw/zinc/21/13/44/569211344.db2.gz QBJZPVCWQZHEKU-TZIWHRDSSA-N 0 0 423.465 3.461 50 30 HGEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)C)cc1 ZINC000239274769 569232669 /nfs/dbraw/zinc/23/26/69/569232669.db2.gz ARGWFZYTCMXASJ-BLRYILKCSA-N 0 0 414.498 3.308 50 30 HGEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1C#N ZINC000007461074 569239898 /nfs/dbraw/zinc/23/98/98/569239898.db2.gz BJNFGXNYFCIELK-UHFFFAOYSA-N 0 0 402.432 3.056 50 30 HGEARN CNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)s1 ZINC000009882725 569251431 /nfs/dbraw/zinc/25/14/31/569251431.db2.gz JRKZMHIJFWMBRE-UHFFFAOYSA-N 0 0 402.505 3.242 50 30 HGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006308949 569279720 /nfs/dbraw/zinc/27/97/20/569279720.db2.gz IYTOFBCOALHZQK-OAQYLSRUSA-N 0 0 423.465 3.485 50 30 HGEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1OC ZINC000002195479 569294554 /nfs/dbraw/zinc/29/45/54/569294554.db2.gz NCJPEVPWUOUEFE-LDADJPATSA-N 0 0 409.442 3.078 50 30 HGEARN CCCCOc1ccc(C=NN=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1 ZINC000252601983 569297052 /nfs/dbraw/zinc/29/70/52/569297052.db2.gz FFDLTODBUYPOJE-UHFFFAOYSA-N 0 0 417.557 3.494 50 30 HGEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21OCO[C@@]12COCO2 ZINC000252695256 569320259 /nfs/dbraw/zinc/32/02/59/569320259.db2.gz XFMPZUDTDPMMJQ-BDRSUSJSSA-N 0 0 402.487 3.141 50 30 biogenic HGEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(C)c2)c1=O ZINC000002343636 569376478 /nfs/dbraw/zinc/37/64/78/569376478.db2.gz JRPWLBMQXMVDTN-DHRITJCHSA-N 0 0 412.453 3.131 50 30 HGEARN CCOC(=O)c1sc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c(C#N)c1C ZINC000007778273 569389173 /nfs/dbraw/zinc/38/91/73/569389173.db2.gz HGABIRUPQRKKCG-UHFFFAOYSA-N 0 0 418.471 3.312 50 30 HGEARN Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000009328347 569392354 /nfs/dbraw/zinc/39/23/54/569392354.db2.gz YTTFSFYPMFKDQD-UHFFFAOYSA-N 0 0 405.483 3.151 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ncnc2sccc21 ZINC000013063017 569408263 /nfs/dbraw/zinc/40/82/63/569408263.db2.gz IXEXCQOEDZFQTA-UHFFFAOYSA-N 0 0 418.887 3.490 50 30 HGEARN CCOC(=O)CC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)ccc1C#N ZINC000013285039 569410416 /nfs/dbraw/zinc/41/04/16/569410416.db2.gz ZTTUNMPYKUNZLA-UHFFFAOYSA-N 0 0 400.456 3.252 50 30 HGEARN C=CCNC(=O)C1CCN(C(=O)c2cccc(NC(=O)c3ccccc3F)c2)CC1 ZINC000013356769 569411574 /nfs/dbraw/zinc/41/15/74/569411574.db2.gz LHXZPSCYYMUKIK-UHFFFAOYSA-N 0 0 409.461 3.232 50 30 HGEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)cc1 ZINC000254415095 569430653 /nfs/dbraw/zinc/43/06/53/569430653.db2.gz LVKBJKFRTFOKSF-UHFFFAOYSA-N 0 0 416.485 3.255 50 30 HGEARN Cc1ccccc1CN1CCN(C(=O)CCCC(=O)Nc2ccccc2C#N)CC1 ZINC000089689357 571047796 /nfs/dbraw/zinc/04/77/96/571047796.db2.gz GYWZSKUVBJBRQJ-UHFFFAOYSA-N 0 0 404.514 3.320 50 30 HGEARN C=CCSc1nc(OCC)c2c(n1)OC(N)=C(C(=O)OCC)[C@H]2c1ccccc1 ZINC000067257844 571057219 /nfs/dbraw/zinc/05/72/19/571057219.db2.gz GFBCPFHQPOIRMA-CQSZACIVSA-N 0 0 413.499 3.411 50 30 HGEARN C[C@]1(c2cccc3ccccc32)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O ZINC000008718655 571106160 /nfs/dbraw/zinc/10/61/60/571106160.db2.gz NPJVQDPMYCCOJN-OAQYLSRUSA-N 0 0 404.451 3.179 50 30 HGEARN CC[C@H](C)[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000008992410 571207413 /nfs/dbraw/zinc/20/74/13/571207413.db2.gz UYVVYSKBVKKBGQ-FEPVMLSSSA-N 0 0 401.484 3.266 50 30 HGEARN COc1ccc(Br)cc1C=NN1C(=S)NNC1=C1N=NC2=C1CCC2 ZINC000009292942 571245698 /nfs/dbraw/zinc/24/56/98/571245698.db2.gz PCBKRWMADAKPKJ-QGMBQPNBSA-N 0 0 419.308 3.099 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312010 571247217 /nfs/dbraw/zinc/24/72/17/571247217.db2.gz QCXYCSSZYNPRSS-SZNDQCEHSA-N 0 0 423.465 3.243 50 30 biogenic HGEARN N#Cc1c(NC(=O)CNc2ccccc2C(=O)NC[C@@H]2CCCO2)sc2c1CCC2 ZINC000009913878 571290108 /nfs/dbraw/zinc/29/01/08/571290108.db2.gz DMNDAJPLGSOLSI-AWEZNQCLSA-N 0 0 424.526 3.068 50 30 HGEARN Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009941005 571291043 /nfs/dbraw/zinc/29/10/43/571291043.db2.gz TVERZJUZHOTHHA-RBUKOAKNSA-N 0 0 415.902 3.128 50 30 HGEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100875237 518343627 /nfs/dbraw/zinc/34/36/27/518343627.db2.gz FYDQKUFVGBYLEA-LNVKXUELSA-N 0 0 423.881 3.384 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001060983 518773053 /nfs/dbraw/zinc/77/30/53/518773053.db2.gz KNEJSZRHDZXHDF-UHFFFAOYSA-N 0 0 401.444 3.210 50 30 HGEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2cccnc2)c1 ZINC000024772885 518818494 /nfs/dbraw/zinc/81/84/94/518818494.db2.gz QUPHYBGHIUNOMC-UHFFFAOYSA-N 0 0 407.495 3.393 50 30 HGEARN C=CCN1C(C(C)=O)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000020893991 518852924 /nfs/dbraw/zinc/85/29/24/518852924.db2.gz OLGBNELIWUOYSW-UHFFFAOYSA-N 0 0 401.415 3.131 50 30 HGEARN C=CCNC(=O)CN1c2nnnn2[C@H](c2ccc(F)cc2)C=C1c1ccc(Cl)cc1 ZINC000064793509 518891692 /nfs/dbraw/zinc/89/16/92/518891692.db2.gz VNCSCTQBMXKHLP-IBGZPJMESA-N 0 0 424.867 3.218 50 30 HGEARN C=CCNC(=O)CSc1nnc2c3ccccc3nc(-c3ccc(OC)cc3)n12 ZINC000021727129 518900183 /nfs/dbraw/zinc/90/01/83/518900183.db2.gz RQTPEZWOPRYUAX-UHFFFAOYSA-N 0 0 405.483 3.347 50 30 HGEARN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)N2CCN(C)CC2)cc1 ZINC000034675553 518903625 /nfs/dbraw/zinc/90/36/25/518903625.db2.gz ZJYFUNZLUKUNLJ-UHFFFAOYSA-N 0 0 420.557 3.214 50 30 HGEARN C=CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 ZINC000064985445 518929252 /nfs/dbraw/zinc/92/92/52/518929252.db2.gz QZOOYHQOHZBYKP-HXUWFJFHSA-N 0 0 414.527 3.243 50 30 HGEARN C=CCOc1ccc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000032827970 519026621 /nfs/dbraw/zinc/02/66/21/519026621.db2.gz ZMSTVMJEBJSZLG-UHFFFAOYSA-N 0 0 401.470 3.254 50 30 HGEARN C=CCc1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c(OC)c1 ZINC000022146988 519138927 /nfs/dbraw/zinc/13/89/27/519138927.db2.gz VGJASSXDQCLXBY-NRFANRHFSA-N 0 0 400.494 3.125 50 30 HGEARN C=CCc1cccc([C@@H]2OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)c1OC(C)=O ZINC000021091252 519143596 /nfs/dbraw/zinc/14/35/96/519143596.db2.gz HUWGRDUJVOVCOR-NRFANRHFSA-N 0 0 409.398 3.488 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2ccccc2C)c1=O ZINC000034693921 519158247 /nfs/dbraw/zinc/15/82/47/519158247.db2.gz JQWOZBCBLDLXCJ-UHFFFAOYSA-N 0 0 408.408 3.170 50 30 HGEARN C=CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nnc1SC[C@H]1CCCO1 ZINC000055284879 519179546 /nfs/dbraw/zinc/17/95/46/519179546.db2.gz DVAOIPPDJHJTHO-QGZVFWFLSA-N 0 0 416.547 3.138 50 30 HGEARN C=CCn1c(SCc2cc(-c3ccccc3)on2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000024712392 519237071 /nfs/dbraw/zinc/23/70/71/519237071.db2.gz MNYNBDSAIRABOT-HNNXBMFYSA-N 0 0 416.528 3.314 50 30 HGEARN C=CCn1c(SCc2cc(F)cc3cccnc32)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000031620025 519238369 /nfs/dbraw/zinc/23/83/69/519238369.db2.gz MCCAWNDIEQZHIE-CQSZACIVSA-N 0 0 418.519 3.346 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccccc2C)NCc2ccccn2)cc1 ZINC000015828037 519675929 /nfs/dbraw/zinc/67/59/29/519675929.db2.gz OYHFTFMONIDFRC-UHFFFAOYSA-N 0 0 415.497 3.233 50 30 HGEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2)cc1 ZINC000032972490 519709646 /nfs/dbraw/zinc/70/96/46/519709646.db2.gz ISFHMRZYPSFRTR-UHFFFAOYSA-N 0 0 418.501 3.393 50 30 HGEARN CC(=O)Nc1ccc(C(=O)N/C(=N/c2ccc(F)cc2)NCc2ccncc2)cc1 ZINC000021152680 519709836 /nfs/dbraw/zinc/70/98/36/519709836.db2.gz DNPLZBVSIIKSEF-UHFFFAOYSA-N 0 0 405.433 3.386 50 30 HGEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2F)cc1 ZINC000011914356 519762200 /nfs/dbraw/zinc/76/22/00/519762200.db2.gz IJLHABDTVZMUNY-HXUWFJFHSA-N 0 0 413.445 3.431 50 30 HGEARN CC(C)c1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000100416093 519839466 /nfs/dbraw/zinc/83/94/66/519839466.db2.gz XCDDTEUAFJAIOR-GOSISDBHSA-N 0 0 413.477 3.372 50 30 HGEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O ZINC000019859094 520478668 /nfs/dbraw/zinc/47/86/68/520478668.db2.gz BTCLKPCIIFOYHE-MOSHPQCFSA-N 0 0 420.465 3.363 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F ZINC000033936405 520502724 /nfs/dbraw/zinc/50/27/24/520502724.db2.gz VQQHHTRRVYLITH-XNAIMREJSA-N 0 0 401.434 3.002 50 30 HGEARN CCN1C(=O)/C(=C\c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000097455345 521517377 /nfs/dbraw/zinc/51/73/77/521517377.db2.gz PNGNJXWUCNQWHG-LWVORGKXSA-N 0 0 408.526 3.438 50 30 HGEARN COC(=O)c1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1 ZINC000020715010 522173307 /nfs/dbraw/zinc/17/33/07/522173307.db2.gz PYGAYZFSRXBYMG-SCLBCKFNSA-N 0 0 406.398 3.429 50 30 HGEARN COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(OC)c2)NC(=O)N1 ZINC000101427650 522862797 /nfs/dbraw/zinc/86/27/97/522862797.db2.gz OTUGLGRWEFMTJD-MRXNPFEDSA-N 0 0 400.818 3.013 50 30 HGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C)c(C)c2)cc1OC ZINC000017089903 523179904 /nfs/dbraw/zinc/17/99/04/523179904.db2.gz MBDFLFRZLUQLOY-UUYOSTAYSA-N 0 0 414.487 3.023 50 30 HGEARN CCn1cc(/C=C2\Oc3c(ccc(OCC(N)=O)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182756 523308334 /nfs/dbraw/zinc/30/83/34/523308334.db2.gz FQHNFJRTNHOPCI-UKWGHVSLSA-N 0 0 406.438 3.459 50 30 HGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1 ZINC000102677247 523810652 /nfs/dbraw/zinc/81/06/52/523810652.db2.gz LZCGRWOVMFOWBR-INIZCTEOSA-N 0 0 401.422 3.436 50 30 HGEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O ZINC000105801997 524035487 /nfs/dbraw/zinc/03/54/87/524035487.db2.gz KHGUGXCLQZZDCU-GNHCGYKESA-N 0 0 415.493 3.261 50 30 HGEARN COc1ccc(CNC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)cc1Br ZINC000030738643 524068531 /nfs/dbraw/zinc/06/85/31/524068531.db2.gz LFQAJJRRDVXHPP-GRSHGNNSSA-N 0 0 423.292 3.364 50 30 HGEARN COc1cccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000022607005 524188521 /nfs/dbraw/zinc/18/85/21/524188521.db2.gz QBWICKSWJBCROQ-GOSISDBHSA-N 0 0 406.486 3.333 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000019772492 525218015 /nfs/dbraw/zinc/21/80/15/525218015.db2.gz ZIKSLMBISIHCGH-YCRPNKLZSA-N 0 0 413.470 3.091 50 30 HGEARN COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C3CCCC3)C(C)=C2C(C)=O)c1 ZINC000020568727 525827091 /nfs/dbraw/zinc/82/70/91/525827091.db2.gz VGGYLDRCVZLTKY-HXUWFJFHSA-N 0 0 424.419 3.374 50 30 HGEARN C[C@@H](OC(=O)c1cncc(Br)c1)C(=O)N(CCC#N)c1ccccc1 ZINC000021678371 525896316 /nfs/dbraw/zinc/89/63/16/525896316.db2.gz JHWPKVJIYYQHPV-CYBMUJFWSA-N 0 0 402.248 3.336 50 30 HGEARN C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000102787726 525936310 /nfs/dbraw/zinc/93/63/10/525936310.db2.gz ZIRUJHLNRWTIRK-QETBKQIWSA-N 0 0 419.478 3.045 50 30 HGEARN COc1cccc(NC(=NC(=O)c2cccc(C)c2)N2CCN(CCC#N)CC2)c1 ZINC000033251294 526135411 /nfs/dbraw/zinc/13/54/11/526135411.db2.gz CXGSEXXGXXMOKM-UHFFFAOYSA-N 0 0 405.502 3.143 50 30 HGEARN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 ZINC000024613038 526481166 /nfs/dbraw/zinc/48/11/66/526481166.db2.gz CQFZMBXQXPAMAA-UHFFFAOYSA-N 0 0 415.490 3.072 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CCN1CCN(c3ccccn3)CC1)CCCCC2 ZINC000023805667 526532330 /nfs/dbraw/zinc/53/23/30/526532330.db2.gz TVDJHRSPYJRFBX-UHFFFAOYSA-N 0 0 409.559 3.434 50 30 HGEARN N#Cc1ccc(NC(=O)CSc2nc3ncccc3c(=O)n2-c2ccccc2)cc1 ZINC000032876540 526651861 /nfs/dbraw/zinc/65/18/61/526651861.db2.gz QOUVOVYFLNDRJK-UHFFFAOYSA-N 0 0 413.462 3.383 50 30 HGEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)N1CCOCC1 ZINC000021355770 526827278 /nfs/dbraw/zinc/82/72/78/526827278.db2.gz CWYYJPSZTZKVQP-HSZRJFAPSA-N 0 0 407.470 3.119 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2Cl)n(C)c1=O ZINC000017299534 527029265 /nfs/dbraw/zinc/02/92/65/527029265.db2.gz NQDCJVANUPESJS-SRZZPIQSSA-N 0 0 414.805 3.189 50 30 HGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009187055 527221105 /nfs/dbraw/zinc/22/11/05/527221105.db2.gz VQZYGBVZSORACW-XZHYIPMRSA-N 0 0 420.943 3.184 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002775305 557385004 /nfs/dbraw/zinc/38/50/04/557385004.db2.gz VQKJUBNVBBGHMB-GOSISDBHSA-N 0 0 420.849 3.406 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000003094398 557445823 /nfs/dbraw/zinc/44/58/23/557445823.db2.gz KFDWOTBBQCZCNE-FQEVSTJZSA-N 0 0 415.486 3.194 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cc(I)ccc1F ZINC000004529861 557564113 /nfs/dbraw/zinc/56/41/13/557564113.db2.gz YNGXWUKXICJJFU-CQSZACIVSA-N 0 0 414.218 3.427 50 30 HGEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)c(OC)c1OC ZINC000004716092 557586300 /nfs/dbraw/zinc/58/63/00/557586300.db2.gz UIONVOABJBNGKY-HNNXBMFYSA-N 0 0 402.476 3.048 50 30 HGEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000006819722 557725030 /nfs/dbraw/zinc/72/50/30/557725030.db2.gz ZLRPQCWWQXEKOF-HKUYNNGSSA-N 0 0 405.450 3.486 50 30 HGEARN CC[C@H]1SC(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O ZINC000009013086 557819405 /nfs/dbraw/zinc/81/94/05/557819405.db2.gz IKLWPGJDFHEZAK-IAGOWNOFSA-N 0 0 421.478 3.258 50 30 HGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000009056364 557820935 /nfs/dbraw/zinc/82/09/35/557820935.db2.gz CRAOMVRUTBYWOR-NFJKTXFASA-N 0 0 424.412 3.345 50 30 HGEARN COc1cc(CN=Nc2nn3cnnc3c3ccccc32)cc(Br)c1O ZINC000009216483 557829728 /nfs/dbraw/zinc/82/97/28/557829728.db2.gz DQPZUIJDFNRCMY-UFWORHAWSA-N 0 0 413.235 3.200 50 30 HGEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009374214 557841041 /nfs/dbraw/zinc/84/10/41/557841041.db2.gz QMXKNJVQALYNTO-LJQANCHMSA-N 0 0 413.470 3.164 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000020025066 558322321 /nfs/dbraw/zinc/32/23/21/558322321.db2.gz DAUXUSPIJWCNTO-OAQYLSRUSA-N 0 0 424.472 3.126 50 30 HGEARN CCN(CC)C(=O)ONC(=N)c1cc(Br)c(OC)c(Br)c1 ZINC000012369560 558389044 /nfs/dbraw/zinc/38/90/44/558389044.db2.gz TXEJHOPRYDXGBP-UHFFFAOYSA-N 0 0 423.105 3.319 50 30 HGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000012923709 558485801 /nfs/dbraw/zinc/48/58/01/558485801.db2.gz NEUVPQWXXSYFCV-UHFFFAOYSA-N 0 0 401.426 3.301 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 ZINC000013127267 558519039 /nfs/dbraw/zinc/51/90/39/558519039.db2.gz CIIGKUKTNVBMKN-FQEVSTJZSA-N 0 0 410.470 3.485 50 30 HGEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1 ZINC000013130684 558520059 /nfs/dbraw/zinc/52/00/59/558520059.db2.gz HBTDLCZJPWLLPC-MRXNPFEDSA-N 0 0 402.244 3.020 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(O)cc4)CC3=O)n2)cc1OC ZINC000013549998 558538709 /nfs/dbraw/zinc/53/87/09/558538709.db2.gz DFCVNYUNWIHWFM-UHFFFAOYSA-N 0 0 409.467 3.250 50 30 HGEARN CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000004518343 558642384 /nfs/dbraw/zinc/64/23/84/558642384.db2.gz WVSYOVWTWDBJJI-UHFFFAOYSA-N 0 0 401.448 3.077 50 30 HGEARN N#Cc1ccccc1COc1cccc(C(=O)N2CCCC[C@@H]2CN2CCOCC2)c1 ZINC000072277579 558703737 /nfs/dbraw/zinc/70/37/37/558703737.db2.gz BRJHJZVUWXKITN-HSZRJFAPSA-N 0 0 419.525 3.464 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000015894433 558761112 /nfs/dbraw/zinc/76/11/12/558761112.db2.gz FKTZCBMLUOHNTI-HTSCIXTASA-N 0 0 406.573 3.254 50 30 HGEARN N#CCN1C(C(=O)c2ccccc2)=C(N2CCCCC2)c2ccccc2S1(=O)=O ZINC000004587776 558786684 /nfs/dbraw/zinc/78/66/84/558786684.db2.gz PUZHZQDSBLNNNU-UHFFFAOYSA-N 0 0 407.495 3.252 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 ZINC000016361159 558787750 /nfs/dbraw/zinc/78/77/50/558787750.db2.gz FYQJDMVHVWRYAA-INIZCTEOSA-N 0 0 423.494 3.399 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000017887085 558828598 /nfs/dbraw/zinc/82/85/98/558828598.db2.gz WRKZAZVWAIIFGB-PKOBYXMFSA-N 0 0 408.410 3.352 50 30 HGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1OC ZINC000013514519 558835617 /nfs/dbraw/zinc/83/56/17/558835617.db2.gz NCJPEVPWUOUEFE-PDGQHHTCSA-N 0 0 409.442 3.078 50 30 HGEARN Cc1cccc(O[C@H](C)C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1 ZINC000033021834 558837261 /nfs/dbraw/zinc/83/72/61/558837261.db2.gz UBQUQGLGMQVHFE-QGZVFWFLSA-N 0 0 403.486 3.151 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000013692382 558856069 /nfs/dbraw/zinc/85/60/69/558856069.db2.gz FNGWSJSLDDUTDJ-HXUWFJFHSA-N 0 0 402.454 3.210 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1 ZINC000019639207 558947771 /nfs/dbraw/zinc/94/77/71/558947771.db2.gz DTBZMXXUQYDGCJ-MRXNPFEDSA-N 0 0 423.250 3.432 50 30 HGEARN N#CCCCOc1cccnc1NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000097164553 558998425 /nfs/dbraw/zinc/99/84/25/558998425.db2.gz TWFZPDQHRAGIOT-UHFFFAOYSA-N 0 0 410.434 3.026 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccc(OC)c1 ZINC000004736044 559035000 /nfs/dbraw/zinc/03/50/00/559035000.db2.gz YNMMKVSIBSGMSK-UHFFFAOYSA-N 0 0 416.532 3.284 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(OC)cc1 ZINC000004814689 559077520 /nfs/dbraw/zinc/07/75/20/559077520.db2.gz PGFGUQXJFKHWJJ-UHFFFAOYSA-N 0 0 416.532 3.284 50 30 HGEARN O=S1(=O)OC[C@H]2[C@@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl ZINC000097978667 559125594 /nfs/dbraw/zinc/12/55/94/559125594.db2.gz AAPVQEMYVNZIOO-DDYGQXQVSA-N 0 0 422.928 3.356 50 30 HGEARN CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)CCC(=O)OC ZINC000097994458 559126042 /nfs/dbraw/zinc/12/60/42/559126042.db2.gz UJKDOZBGIPFYGP-UHFFFAOYSA-N 0 0 412.614 3.300 50 30 HGEARN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1C ZINC000102787635 559152876 /nfs/dbraw/zinc/15/28/76/559152876.db2.gz JUQLKBHTCXPXAD-ATJXCDBQSA-N 0 0 415.515 3.134 50 30 HGEARN COc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1 ZINC000014242700 559161484 /nfs/dbraw/zinc/16/14/84/559161484.db2.gz WNBDPBNGZNVIOD-FQEVSTJZSA-N 0 0 409.486 3.177 50 30 HGEARN C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000004943915 559214564 /nfs/dbraw/zinc/21/45/64/559214564.db2.gz IKUMBHUARFIAON-UHFFFAOYSA-N 0 0 412.471 3.072 50 30 HGEARN CC(=O)Nc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000005006029 559227213 /nfs/dbraw/zinc/22/72/13/559227213.db2.gz BPNPIDROGRVFEF-XQNSMLJCSA-N 0 0 422.537 3.257 50 30 HGEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000005030804 559230848 /nfs/dbraw/zinc/23/08/48/559230848.db2.gz RZWWGLWHPFTVQJ-BRJLIKDPSA-N 0 0 402.458 3.140 50 30 HGEARN CCc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000005037560 559232390 /nfs/dbraw/zinc/23/23/90/559232390.db2.gz MOMDVBYWCJFNFE-MAUKXSAKSA-N 0 0 405.454 3.044 50 30 HGEARN CCc1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000005037562 559232537 /nfs/dbraw/zinc/23/25/37/559232537.db2.gz MOMDVBYWCJFNFE-CRAIPNDOSA-N 0 0 405.454 3.044 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccncc1 ZINC000002522414 559287526 /nfs/dbraw/zinc/28/75/26/559287526.db2.gz XNHULTQALCXUBE-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)c1OC ZINC000005245445 560550353 /nfs/dbraw/zinc/55/03/53/560550353.db2.gz PHNLTTCCAQQLNK-LRTDBIEQSA-N 0 0 418.453 3.417 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000005266454 560552729 /nfs/dbraw/zinc/55/27/29/560552729.db2.gz NGBAGDFDUXOZTD-DQBSXFRDSA-N 0 0 420.600 3.297 50 30 HGEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 ZINC000005268406 560558124 /nfs/dbraw/zinc/55/81/24/560558124.db2.gz GTPJUETVARXNCR-BTYIYWSLSA-N 0 0 416.437 3.186 50 30 HGEARN Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C#N)c1C ZINC000005268578 560558305 /nfs/dbraw/zinc/55/83/05/560558305.db2.gz FXMZJRJDCNGVCP-UHFFFAOYSA-N 0 0 409.558 3.338 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1 ZINC000005323169 560568650 /nfs/dbraw/zinc/56/86/50/560568650.db2.gz QOFMWFPHERWBNC-QLTQQZPISA-N 0 0 405.328 3.005 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000005370328 560572857 /nfs/dbraw/zinc/57/28/57/560572857.db2.gz MCEMUTMMEUGTIR-KCSHYBADSA-N 0 0 407.344 3.251 50 30 HGEARN CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005373840 560574509 /nfs/dbraw/zinc/57/45/09/560574509.db2.gz PMRRWQZGQQSGOI-MYLWSRITSA-N 0 0 423.604 3.180 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccncc1 ZINC000000778519 560725592 /nfs/dbraw/zinc/72/55/92/560725592.db2.gz MTDYBVMQUBDDIK-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000018200532 560783122 /nfs/dbraw/zinc/78/31/22/560783122.db2.gz VMCHJKZNIPMDTD-HWPZZCPQSA-N 0 0 411.508 3.453 50 30 HGEARN Cc1cccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)C(C)C)c1 ZINC000018252501 560785523 /nfs/dbraw/zinc/78/55/23/560785523.db2.gz PTYGIWKNXCKTSW-JXFKEZNVSA-N 0 0 407.470 3.192 50 30 HGEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101285089 560790632 /nfs/dbraw/zinc/79/06/32/560790632.db2.gz QKFVNJOVKAQABU-LJQANCHMSA-N 0 0 415.494 3.493 50 30 biogenic HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102545221 560814606 /nfs/dbraw/zinc/81/46/06/560814606.db2.gz GILIYDBNVAWJOZ-YDJIHCHBSA-N 0 0 411.454 3.249 50 30 HGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1 ZINC000102742352 560823631 /nfs/dbraw/zinc/82/36/31/560823631.db2.gz MNWGVMAUOTXOBP-WOOAAIBNSA-N 0 0 408.385 3.444 50 30 HGEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1 ZINC000102742355 560823684 /nfs/dbraw/zinc/82/36/84/560823684.db2.gz MNWGVMAUOTXOBP-LFVOPCPISA-N 0 0 408.385 3.444 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)cc1 ZINC000013945035 560830687 /nfs/dbraw/zinc/83/06/87/560830687.db2.gz OGSJMHSUIOTKIG-LLVKDONJSA-N 0 0 416.532 3.419 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000102885889 560834038 /nfs/dbraw/zinc/83/40/38/560834038.db2.gz NHUSNMGSSKTKRA-ZFGYKHQWSA-N 0 0 423.465 3.174 50 30 HGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102927813 560834578 /nfs/dbraw/zinc/83/45/78/560834578.db2.gz GQCRRRSZZFJXOE-JBCNATCCSA-N 0 0 423.465 3.328 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1OC ZINC000102929370 560834866 /nfs/dbraw/zinc/83/48/66/560834866.db2.gz AWZUOQMWEOISPA-YDJIHCHBSA-N 0 0 420.421 3.314 50 30 HGEARN CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2ccc(N3CCCC3=O)cc2)C1=O ZINC000102949200 560835820 /nfs/dbraw/zinc/83/58/20/560835820.db2.gz NWRFFQIGZUVNOL-QFIPXVFZSA-N 0 0 414.506 3.129 50 30 HGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)C[C@H](C)O1 ZINC000012311666 560884532 /nfs/dbraw/zinc/88/45/32/560884532.db2.gz JMTMILMEJLDPET-SCTDSRPQSA-N 0 0 415.497 3.167 50 30 HGEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OC ZINC000012111591 560889335 /nfs/dbraw/zinc/88/93/35/560889335.db2.gz YTDJWVBPGAVNBY-NRFANRHFSA-N 0 0 421.449 3.212 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cccc(Cl)c1C)CC(=O)N2 ZINC000046074475 568426802 /nfs/dbraw/zinc/42/68/02/568426802.db2.gz XAIHNMGAJNZZGF-SNVBAGLBSA-N 0 0 404.879 3.074 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2ccccn2)c1 ZINC000046125448 568428524 /nfs/dbraw/zinc/42/85/24/568428524.db2.gz XEZYZTZVOQUGMZ-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN O=C(N=C(NCc1ccccn1)Nc1cc(F)cc(F)c1)c1ccc2c(c1)OCO2 ZINC000046126902 568428699 /nfs/dbraw/zinc/42/86/99/568428699.db2.gz UOSCRGVQCZWXLL-UHFFFAOYSA-N 0 0 410.380 3.487 50 30 HGEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCO3)c1 ZINC000046128599 568428998 /nfs/dbraw/zinc/42/89/98/568428998.db2.gz PKBRSXYKPKIRLY-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccccc2OC)c1 ZINC000046131067 568429316 /nfs/dbraw/zinc/42/93/16/568429316.db2.gz UZWQLWCGKNUVTK-INIZCTEOSA-N 0 0 413.474 3.089 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@H]2CCCO2)cc1 ZINC000046130856 568429330 /nfs/dbraw/zinc/42/93/30/568429330.db2.gz ZZVYUPPVNIJXQR-GOSISDBHSA-N 0 0 413.474 3.089 50 30 HGEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(F)c2)ccc1C ZINC000046131923 568429528 /nfs/dbraw/zinc/42/95/28/568429528.db2.gz PTEURNZLPLAFBM-IBGZPJMESA-N 0 0 412.465 3.469 50 30 HGEARN COc1cc(NC(=NC(=O)c2ccccc2)NC[C@H]2CCCO2)cc(OC)c1OC ZINC000046133111 568430289 /nfs/dbraw/zinc/43/02/89/568430289.db2.gz RMIPNDIDWATLMT-QGZVFWFLSA-N 0 0 413.474 3.089 50 30 HGEARN N#Cc1ccc(CN2CCN(C(=O)Nc3ccc(OCC(F)(F)F)nc3)CC2)cc1 ZINC000048199406 568432304 /nfs/dbraw/zinc/43/23/04/568432304.db2.gz PYGQNUXDHFRENK-UHFFFAOYSA-N 0 0 419.407 3.244 50 30 HGEARN N#Cc1ccccc1OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000014910120 568455311 /nfs/dbraw/zinc/45/53/11/568455311.db2.gz JCANZCUJOWUAEF-UHFFFAOYSA-N 0 0 424.810 3.353 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(I)cc1 ZINC000002877760 568510148 /nfs/dbraw/zinc/51/01/48/568510148.db2.gz ZHPWFTXLIKDVJH-UHFFFAOYSA-N 0 0 406.223 3.459 50 30 HGEARN N#Cc1nc(COc2ccc(Br)cc2)oc1NCCCN1CCOCC1 ZINC000019911306 568585478 /nfs/dbraw/zinc/58/54/78/568585478.db2.gz NMDXMILWRJZOKI-UHFFFAOYSA-N 0 0 421.295 3.022 50 30 HGEARN COc1ccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])c(OC)c1 ZINC000020111833 568588721 /nfs/dbraw/zinc/58/87/21/568588721.db2.gz RLPIQCAIYXUYPA-HEQHKCQXSA-N 0 0 414.458 3.239 50 30 biogenic HGEARN CCOC(=O)c1ccccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000020112577 568588754 /nfs/dbraw/zinc/58/87/54/568588754.db2.gz WGACVPIUUQZHAZ-GOSISDBHSA-N 0 0 423.465 3.212 50 30 biogenic HGEARN COCCC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000227144214 568699549 /nfs/dbraw/zinc/69/95/49/568699549.db2.gz SKOLYPMRCNOXOE-HXUWFJFHSA-N 0 0 402.447 3.387 50 30 HGEARN CC(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1 ZINC000012419028 568719087 /nfs/dbraw/zinc/71/90/87/568719087.db2.gz KQLNMMVEVGEXPQ-UHFFFAOYSA-N 0 0 406.442 3.362 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1 ZINC000025051307 568739591 /nfs/dbraw/zinc/73/95/91/568739591.db2.gz OJGSHYVDOVTFBE-OAQYLSRUSA-N 0 0 422.916 3.199 50 30 HGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000086053408 568753267 /nfs/dbraw/zinc/75/32/67/568753267.db2.gz TUSNMUUTGKROKQ-HTSCIXTASA-N 0 0 416.524 3.490 50 30 HGEARN COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1 ZINC000000943959 568753568 /nfs/dbraw/zinc/75/35/68/568753568.db2.gz OIPYFLDLCGEDKY-UHFFFAOYSA-N 0 0 420.436 3.308 50 30 HGEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(C)on1 ZINC000002663600 568799791 /nfs/dbraw/zinc/79/97/91/568799791.db2.gz WMSRSDGPDVXQTD-UHFFFAOYSA-N 0 0 403.439 3.209 50 30 HGEARN C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1 ZINC000005970698 568833190 /nfs/dbraw/zinc/83/31/90/568833190.db2.gz KAPPFMVJHTZFLT-MRXNPFEDSA-N 0 0 420.469 3.373 50 30 HGEARN N#Cc1ccc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1Cl ZINC000003333250 568882481 /nfs/dbraw/zinc/88/24/81/568882481.db2.gz DJVDDQWEWBIMAT-MRXNPFEDSA-N 0 0 415.858 3.196 50 30 HGEARN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000001245703 568908498 /nfs/dbraw/zinc/90/84/98/568908498.db2.gz KWFWJHDFPLXIRY-UHFFFAOYSA-N 0 0 422.510 3.340 50 30 HGEARN C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 ZINC000001249187 568908640 /nfs/dbraw/zinc/90/86/40/568908640.db2.gz ZVEBQHNPRUEWAC-ZDUSSCGKSA-N 0 0 408.545 3.397 50 30 HGEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000001275471 568909805 /nfs/dbraw/zinc/90/98/05/568909805.db2.gz IZQAAYWHFPQZHW-ZGUVFNMESA-N 0 0 402.458 3.283 50 30 HGEARN C/N=C1/S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1C ZINC000001299539 568913376 /nfs/dbraw/zinc/91/33/76/568913376.db2.gz RFMPMURUFQLZBC-BNMBUVSBSA-N 0 0 408.483 3.083 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1 ZINC000003601126 568919261 /nfs/dbraw/zinc/91/92/61/568919261.db2.gz MVMHTOGWMUWRON-QHCPKHFHSA-N 0 0 407.470 3.174 50 30 HGEARN COc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)co2)cc1 ZINC000031633662 568928841 /nfs/dbraw/zinc/92/88/41/568928841.db2.gz JUPKSSGUPGSUSM-JOCHJYFZSA-N 0 0 402.410 3.189 50 30 HGEARN C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nnc1C1CCCCC1 ZINC000004195333 568951104 /nfs/dbraw/zinc/95/11/04/568951104.db2.gz YBDHYMUKTFNFOD-CYBMUJFWSA-N 0 0 419.551 3.122 50 30 HGEARN N#Cc1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)nc3n2CCS3(=O)=O)cc1 ZINC000015671443 568960889 /nfs/dbraw/zinc/96/08/89/568960889.db2.gz AAKLKQATMJAEBX-UHFFFAOYSA-N 0 0 412.858 3.115 50 30 HGEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCc1ccco1)sc1c2CCC1 ZINC000004174775 568963359 /nfs/dbraw/zinc/96/33/59/568963359.db2.gz IETQSVDOSPTKLP-UHFFFAOYSA-N 0 0 401.513 3.134 50 30 HGEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccncc1 ZINC000004292294 568963468 /nfs/dbraw/zinc/96/34/68/568963468.db2.gz GAJUTIVDBCBMGA-MRXNPFEDSA-N 0 0 412.515 3.474 50 30 HGEARN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br ZINC000006491908 568967782 /nfs/dbraw/zinc/96/77/82/568967782.db2.gz CXVFYMWDTQRPAI-NTEUORMPSA-N 0 0 424.272 3.061 50 30 HGEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000012383092 568990584 /nfs/dbraw/zinc/99/05/84/568990584.db2.gz FGGDXMDEMGVTJJ-UHFFFAOYSA-N 0 0 415.563 3.151 50 30 HGEARN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000012818959 568990723 /nfs/dbraw/zinc/99/07/23/568990723.db2.gz VTVJJBWCBJSKNV-UHFFFAOYSA-N 0 0 423.538 3.281 50 30 HGEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1=O ZINC000011972278 568992656 /nfs/dbraw/zinc/99/26/56/568992656.db2.gz PLQBIRBYFYELEY-XMMPIXPASA-N 0 0 422.529 3.226 50 30 HGEARN C=CCC(O)(CC=C)[C@H](C)Nc1nncc(-c2cc(OC)c(OC)c(OC)c2)n1 ZINC000012711774 568995891 /nfs/dbraw/zinc/99/58/91/568995891.db2.gz YTMDVQIZDJPKHT-AWEZNQCLSA-N 0 0 400.479 3.248 50 30 HGEARN Cc1[nH]c(C(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N1CCCCCC1 ZINC000085598249 569003684 /nfs/dbraw/zinc/00/36/84/569003684.db2.gz DTYHXMSMVPAVHK-UHFFFAOYSA-N 0 0 400.504 3.320 50 30 HGEARN C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2ccccc2C)c1=S ZINC000016769638 569005461 /nfs/dbraw/zinc/00/54/61/569005461.db2.gz LFLGCRAVXALLCI-UHFFFAOYSA-N 0 0 419.514 3.340 50 30 HGEARN C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1cccnc1 ZINC000017090322 569016972 /nfs/dbraw/zinc/01/69/72/569016972.db2.gz PJGXWHACNWINFN-UHFFFAOYSA-N 0 0 415.500 3.105 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nnc1-c1ccncc1 ZINC000020173239 569018650 /nfs/dbraw/zinc/01/86/50/569018650.db2.gz ZNXQBOXSCHBWAS-UHFFFAOYSA-N 0 0 401.521 3.232 50 30 HGEARN NC(=O)c1ccccc1OCC#CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1 ZINC000090610525 569042748 /nfs/dbraw/zinc/04/27/48/569042748.db2.gz LXZRHRCPWGQBKC-UHFFFAOYSA-N 0 0 410.901 3.449 50 30 HGEARN C=CCNC(=O)[C@H](C)OC(=O)c1cc(Br)c(OCCC)c(OC)c1 ZINC000013007319 569049759 /nfs/dbraw/zinc/04/97/59/569049759.db2.gz MWDCMRKOYLKRNI-NSHDSACASA-N 0 0 400.269 3.094 50 30 HGEARN CNC(=O)[C@H]1CC(=O)N(CCCc2ccccc2)C(=Nc2ccc(OC)cc2)S1 ZINC000252623788 569051333 /nfs/dbraw/zinc/05/13/33/569051333.db2.gz OZEHMYJUTMNORR-LJQANCHMSA-N 0 0 411.527 3.396 50 30 HGEARN C#CCn1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc21 ZINC000006547289 569064797 /nfs/dbraw/zinc/06/47/97/569064797.db2.gz YLLNKJCZUWFEAO-MOSHPQCFSA-N 0 0 412.449 3.114 50 30 HGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C[C@@H](C)O1 ZINC000006576954 569066824 /nfs/dbraw/zinc/06/68/24/569066824.db2.gz JIQBEHFLFGHHDO-NUJGCVRESA-N 0 0 407.518 3.299 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccnc1 ZINC000005898857 569072091 /nfs/dbraw/zinc/07/20/91/569072091.db2.gz CPQUDTJAWACLLP-HXUWFJFHSA-N 0 0 410.470 3.402 50 30 HGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCCn3ccnc3)c(=O)oc2c1C ZINC000006624078 569075405 /nfs/dbraw/zinc/07/54/05/569075405.db2.gz YBXZSKDLVZBFLV-UHFFFAOYSA-N 0 0 409.486 3.310 50 30 biogenic HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)C1CC1 ZINC000006658752 569083495 /nfs/dbraw/zinc/08/34/95/569083495.db2.gz QKWSYBFPWLSBEI-WFDFJMSYSA-N 0 0 405.328 3.005 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000006658957 569083633 /nfs/dbraw/zinc/08/36/33/569083633.db2.gz DMSKTFYHRHNVTD-DBWZVEGISA-N 0 0 420.600 3.297 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1 ZINC000006660074 569084165 /nfs/dbraw/zinc/08/41/65/569084165.db2.gz LPPFMCMQFRAXMS-PQKGRCELSA-N 0 0 405.328 3.005 50 30 HGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)cc1 ZINC000006669736 569084493 /nfs/dbraw/zinc/08/44/93/569084493.db2.gz GELKKSQEFXFNDH-UHFFFAOYSA-N 0 0 406.417 3.323 50 30 HGEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1 ZINC000006719462 569097785 /nfs/dbraw/zinc/09/77/85/569097785.db2.gz JJQWWSMBAKVNLZ-UHFFFAOYSA-N 0 0 406.417 3.323 50 30 HGEARN COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000006786981 569121914 /nfs/dbraw/zinc/12/19/14/569121914.db2.gz VEMXZOFVXJRZPX-OAHLLOKOSA-N 0 0 413.499 3.382 50 30 HGEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1O ZINC000006793322 569124857 /nfs/dbraw/zinc/12/48/57/569124857.db2.gz SEUVJJIZRGLOPN-IBGZPJMESA-N 0 0 403.438 3.444 50 30 HGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)c(Cl)c3)no2)c1=O ZINC000064999012 569150669 /nfs/dbraw/zinc/15/06/69/569150669.db2.gz LHPZXFYJCJZXQP-UHFFFAOYSA-N 0 0 412.808 3.240 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccn1 ZINC000002265867 569282651 /nfs/dbraw/zinc/28/26/51/569282651.db2.gz QIGFZMZNRLEUDZ-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN COC(=O)c1sc(N=NCc2cc(Br)c(O)c(OC)c2)nc1C ZINC000252476928 569288339 /nfs/dbraw/zinc/28/83/39/569288339.db2.gz DXSMDOZUYIOVEG-UHFFFAOYSA-N 0 0 400.254 3.161 50 30 HGEARN CCOc1cc(C=NO)cc(Br)c1OCC(=O)NCc1ccccc1 ZINC000252603962 569297235 /nfs/dbraw/zinc/29/72/35/569297235.db2.gz FVQMMGWMRJWVKW-UHFFFAOYSA-N 0 0 407.264 3.351 50 30 HGEARN COC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000252614473 569301275 /nfs/dbraw/zinc/30/12/75/569301275.db2.gz JJZOINXDVDKCPP-MRXNPFEDSA-N 0 0 415.446 3.202 50 30 HGEARN CCc1ccc(N2/C(=N/C(=O)c3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000007718498 569302090 /nfs/dbraw/zinc/30/20/90/569302090.db2.gz LSBSILUQDMJMMQ-ZPTLURPKSA-N 0 0 414.552 3.473 50 30 HGEARN Cc1c(C=NNC(=Nc2ccccn2)c2ccccn2)c(=O)n(-c2ccccc2)n1C ZINC000252639532 569317670 /nfs/dbraw/zinc/31/76/70/569317670.db2.gz YLJDKMKICNCJEN-UHFFFAOYSA-N 0 0 411.469 3.167 50 30 HGEARN COC(=O)c1ccc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)c(F)c1 ZINC000253418991 569367680 /nfs/dbraw/zinc/36/76/80/569367680.db2.gz IUUIHDNUNQRZDF-UHFFFAOYSA-N 0 0 413.224 3.047 50 30 HGEARN C#CC[C@]1(C(=O)NC[C@@H](C[C@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C ZINC000253430628 569368743 /nfs/dbraw/zinc/36/87/43/569368743.db2.gz FLIYIRXSOVHLGU-MFSJNOQSSA-N 0 0 414.546 3.450 50 30 HGEARN CCOC(=O)c1oc2cc(OCC#N)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000002330407 569375722 /nfs/dbraw/zinc/37/57/22/569375722.db2.gz YIRQJFWUUGTTRE-UHFFFAOYSA-N 0 0 407.378 3.310 50 30 biogenic HGEARN C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCC(N)=O ZINC000253500204 569382215 /nfs/dbraw/zinc/38/22/15/569382215.db2.gz ZKNXKMBLZGFNHY-WHRCIHMESA-N 0 0 419.587 3.037 50 30 biogenic HGEARN O=[N+]([O-])[C@@H](/C=N/OCc1ccccc1Br)S(=O)(=O)c1ccccc1 ZINC000008857071 569390586 /nfs/dbraw/zinc/39/05/86/569390586.db2.gz HFNVKQZRAVYGCH-ZXMBATIKSA-N 0 0 413.249 3.028 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(C)c1 ZINC000013029590 569407515 /nfs/dbraw/zinc/40/75/15/569407515.db2.gz DULBJTSZDCAUHH-SZXQPVLSSA-N 0 0 411.465 3.289 50 30 HGEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000013112282 569409237 /nfs/dbraw/zinc/40/92/37/569409237.db2.gz RSDBFPVTBGBKRH-KRWDZBQOSA-N 0 0 424.460 3.381 50 30 HGEARN CSc1cc(NNC(=O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)ncn1 ZINC000328594538 569415815 /nfs/dbraw/zinc/41/58/15/569415815.db2.gz RTLUHOWVYORKOP-OAHLLOKOSA-N 0 0 415.519 3.190 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002463644 569433239 /nfs/dbraw/zinc/43/32/39/569433239.db2.gz DEPUGKQLRNCGKM-FZKQIMNGSA-N 0 0 416.499 3.472 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002463640 569433279 /nfs/dbraw/zinc/43/32/79/569433279.db2.gz DEPUGKQLRNCGKM-ACJLOTCBSA-N 0 0 416.499 3.472 50 30 HGEARN COCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000008836188 571123186 /nfs/dbraw/zinc/12/31/86/571123186.db2.gz AJIVSCUJTHNMQK-BRJLIKDPSA-N 0 0 422.876 3.079 50 30 HGEARN N#Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1 ZINC000040131215 571183538 /nfs/dbraw/zinc/18/35/38/571183538.db2.gz GKPNQLADCNYWJQ-MRXNPFEDSA-N 0 0 415.950 3.268 50 30 HGEARN C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1 ZINC000040133097 571185772 /nfs/dbraw/zinc/18/57/72/571185772.db2.gz HHVGKDSZCXCJTK-ZDUSSCGKSA-N 0 0 410.417 3.369 50 30 HGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000008974469 571197589 /nfs/dbraw/zinc/19/75/89/571197589.db2.gz MHTIBKYAHNECNH-WFJJUKAGSA-N 0 0 420.943 3.184 50 30 HGEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000008992599 571207777 /nfs/dbraw/zinc/20/77/77/571207777.db2.gz IAKGCHSXGYQFML-FMQZQXMHSA-N 0 0 402.786 3.375 50 30 HGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000009187057 571235201 /nfs/dbraw/zinc/23/52/01/571235201.db2.gz VQZYGBVZSORACW-NMQZXRHPSA-N 0 0 420.943 3.184 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000009361381 571251558 /nfs/dbraw/zinc/25/15/58/571251558.db2.gz ZJVDDTHGCZQGKQ-QKKBWIMNSA-N 0 0 423.465 3.330 50 30 HGEARN N#CC(C(=O)C[C@@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036903 571254749 /nfs/dbraw/zinc/25/47/49/571254749.db2.gz SHPLDULGLSJJSB-ONGXEEELSA-N 0 0 402.419 3.316 50 30 HGEARN N#CC(C(=O)C[C@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036906 571254770 /nfs/dbraw/zinc/25/47/70/571254770.db2.gz SHPLDULGLSJJSB-KOLCDFICSA-N 0 0 402.419 3.316 50 30 HGEARN COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009451197 571259969 /nfs/dbraw/zinc/25/99/69/571259969.db2.gz TUFAJDZGNWNUAY-HTSCIXTASA-N 0 0 422.572 3.267 50 30 HGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c1C#N ZINC000009465813 571261037 /nfs/dbraw/zinc/26/10/37/571261037.db2.gz VIOPHQJARUQRKM-UHFFFAOYSA-N 0 0 417.498 3.379 50 30 HGEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1I ZINC000009562249 571268471 /nfs/dbraw/zinc/26/84/71/571268471.db2.gz MNSZNZYKHWJANH-UHFFFAOYSA-N 0 0 412.208 3.020 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000009660431 571277182 /nfs/dbraw/zinc/27/71/82/571277182.db2.gz AGHKFQGURHVMQF-VFNWGFHPSA-N 0 0 403.442 3.106 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccnc1SC(F)F ZINC000009727698 571282536 /nfs/dbraw/zinc/28/25/36/571282536.db2.gz DWWGXYYSESYERW-UHFFFAOYSA-N 0 0 413.427 3.445 50 30 HGEARN COc1ccc(-c2nnc(S[C@H](C)C(=O)N(CCC#N)c3ccccc3)n2N)cc1 ZINC000009729779 571282835 /nfs/dbraw/zinc/28/28/35/571282835.db2.gz KDPTWZWAZUXTLD-OAHLLOKOSA-N 0 0 422.514 3.095 50 30 HGEARN C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3 ZINC000009965514 571293113 /nfs/dbraw/zinc/29/31/13/571293113.db2.gz NOYDGJBJYJVWSY-UHFFFAOYSA-N 0 0 423.563 3.476 50 30 HGEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000009969646 571293200 /nfs/dbraw/zinc/29/32/00/571293200.db2.gz BOXVETIIUPBYJO-HXUWFJFHSA-N 0 0 418.405 3.224 50 30 HGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OC ZINC000032074765 518331377 /nfs/dbraw/zinc/33/13/77/518331377.db2.gz YCWZFYKBQMSJFQ-OAHLLOKOSA-N 0 0 419.441 3.124 50 30 HGEARN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000020445344 518552414 /nfs/dbraw/zinc/55/24/14/518552414.db2.gz KCXSPPRGQFLJFE-PXHRADQGSA-N 0 0 420.478 3.353 50 30 HGEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000020445121 518552662 /nfs/dbraw/zinc/55/26/62/518552662.db2.gz UWEITVPQZIGGIL-ASKWHVDUSA-N 0 0 404.916 3.127 50 30 HGEARN C=C(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1 ZINC000016788602 518640460 /nfs/dbraw/zinc/64/04/60/518640460.db2.gz OIBSUWLAAARWAJ-UHFFFAOYSA-N 0 0 423.498 3.418 50 30 HGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1 ZINC000055166819 518690594 /nfs/dbraw/zinc/69/05/94/518690594.db2.gz AIWJUKPLGMWNQS-QWDXWUACSA-N 0 0 407.558 3.404 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C)cc1 ZINC000001004081 518772647 /nfs/dbraw/zinc/77/26/47/518772647.db2.gz PGKOTYGRNXYKKR-UHFFFAOYSA-N 0 0 400.500 3.375 50 30 HGEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O ZINC000006849264 518789298 /nfs/dbraw/zinc/78/92/98/518789298.db2.gz WZGLWWRVLQXTAH-QHCPKHFHSA-N 0 0 423.538 3.219 50 30 HGEARN C=CCN(Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000015075634 518796881 /nfs/dbraw/zinc/79/68/81/518796881.db2.gz RJHKYWAFZBLHJR-CYBMUJFWSA-N 0 0 424.906 3.207 50 30 HGEARN C=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCc1ccccc1 ZINC000036204806 518800189 /nfs/dbraw/zinc/80/01/89/518800189.db2.gz MKIJCSSYTNGZPI-SFHVURJKSA-N 0 0 413.543 3.167 50 30 HGEARN C=CCNC(=O)CN1CCN(c2nc(C)nc3scc(-c4cccs4)c32)CC1 ZINC000028623832 518890302 /nfs/dbraw/zinc/89/03/02/518890302.db2.gz VBZMNOHZDPXGKR-UHFFFAOYSA-N 0 0 413.572 3.152 50 30 HGEARN C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)C2CCCCC2)c1=O ZINC000014987616 518945514 /nfs/dbraw/zinc/94/55/14/518945514.db2.gz YPLGPWGKWLCSHC-UHFFFAOYSA-N 0 0 407.514 3.217 50 30 HGEARN C=CCNC(=S)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000012382836 518948258 /nfs/dbraw/zinc/94/82/58/518948258.db2.gz HTMPITSMAODBFR-UHFFFAOYSA-N 0 0 413.591 3.110 50 30 HGEARN C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC ZINC000027021558 519018165 /nfs/dbraw/zinc/01/81/65/519018165.db2.gz XGKKXJJCKQXPFK-HKNOJCFBSA-N 0 0 417.490 3.443 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCCC)c(OC)c1 ZINC000046017827 519079371 /nfs/dbraw/zinc/07/93/71/519079371.db2.gz OGITYXGPRRNVPT-CQSZACIVSA-N 0 0 415.515 3.330 50 30 HGEARN C=CCc1ccccc1OC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[nH]n21 ZINC000021885456 519142950 /nfs/dbraw/zinc/14/29/50/519142950.db2.gz SEDOEJYTEFGIMI-UHFFFAOYSA-N 0 0 408.439 3.104 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)Cc3ccc(OC)cc3)n2)n[nH]c1=S ZINC000024778319 519194501 /nfs/dbraw/zinc/19/45/01/519194501.db2.gz DDRUNQXVTVBRNC-UHFFFAOYSA-N 0 0 401.517 3.364 50 30 HGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2cccc(NC(C)=O)c2)nc1C ZINC000024969674 519197415 /nfs/dbraw/zinc/19/74/15/519197415.db2.gz SYXQBUCPZMKLCW-UHFFFAOYSA-N 0 0 414.516 3.395 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccncc1 ZINC000000976593 519214567 /nfs/dbraw/zinc/21/45/67/519214567.db2.gz VUEJTFSDUJPRHL-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN C=CCn1c(SCCCN2C(=O)NC(C)(C)C2=O)nc2cc(Cl)ccc2c1=O ZINC000032915334 519235079 /nfs/dbraw/zinc/23/50/79/519235079.db2.gz QHULOBPIWKVEDM-UHFFFAOYSA-N 0 0 420.922 3.049 50 30 HGEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1ccncc1 ZINC000020173250 519254215 /nfs/dbraw/zinc/25/42/15/519254215.db2.gz SVXFOOYQWXHZBM-ZDUSSCGKSA-N 0 0 401.521 3.195 50 30 HGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N3CCC(C)CC3)cc2)c(=O)c1=O ZINC000033272724 519266286 /nfs/dbraw/zinc/26/62/86/519266286.db2.gz NXXYSZHWUPUQJD-UHFFFAOYSA-N 0 0 417.509 3.270 50 30 HGEARN CC(C)(c1noc(C2(C#N)CCC2)n1)S(=O)(=O)c1ccc(Br)cc1 ZINC000097377683 519384622 /nfs/dbraw/zinc/38/46/22/519384622.db2.gz KXLFEWJFICVVHZ-UHFFFAOYSA-N 0 0 410.293 3.486 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000033936469 520212009 /nfs/dbraw/zinc/21/20/09/520212009.db2.gz DNONYFKEVARLFG-LLSQANQASA-N 0 0 415.461 3.392 50 30 HGEARN CC1(C)CC(=O)C2C(=Nc3c(C(N)=O)cnn3[C@H]2c2ccc(Br)cc2)C1 ZINC000040287182 520259676 /nfs/dbraw/zinc/25/96/76/520259676.db2.gz IJCXLADFOIIWBF-INIZCTEOSA-N 0 0 415.291 3.403 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000036559240 520269451 /nfs/dbraw/zinc/26/94/51/520269451.db2.gz OVANFQWUEOAFFC-HNNXBMFYSA-N 0 0 405.414 3.193 50 30 HGEARN CCOC(=O)[C@H]1C(C)=CC(=O)[C@@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1 ZINC000033837965 521280528 /nfs/dbraw/zinc/28/05/28/521280528.db2.gz JTNUEDZPMSVGIU-YESZJQIVSA-N 0 0 409.276 3.420 50 30 HGEARN CCSc1nnc(NC(=O)CN2CC(c3nc(-c4cccs4)no3)C2)s1 ZINC000049484615 521791945 /nfs/dbraw/zinc/79/19/45/521791945.db2.gz YBJDQUQPSLSHAY-UHFFFAOYSA-N 0 0 408.534 3.449 50 30 HGEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(OC)c1OC ZINC000001187039 521989407 /nfs/dbraw/zinc/98/94/07/521989407.db2.gz RWPPJOPNECKSCT-FYJGNVAPSA-N 0 0 406.504 3.322 50 30 HGEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1cccc(OC)c1OC ZINC000049546391 522352974 /nfs/dbraw/zinc/35/29/74/522352974.db2.gz KQYHOCVUDJESTK-SFHVURJKSA-N 0 0 411.458 3.345 50 30 HGEARN CN(CC(=O)Nc1cccc(C#Cc2ccccc2)c1)S(=O)(=O)c1cccs1 ZINC000024831007 522509242 /nfs/dbraw/zinc/50/92/42/522509242.db2.gz XNPVDXNPAXOCGT-UHFFFAOYSA-N 0 0 410.520 3.407 50 30 HGEARN COc1cc(OC)c([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000001432922 522834948 /nfs/dbraw/zinc/83/49/48/522834948.db2.gz BWHOBLYAOBHNTK-CQSZACIVSA-N 0 0 402.491 3.148 50 30 HGEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nnnn32)ccc1OCc1ccccc1 ZINC000018190398 522956360 /nfs/dbraw/zinc/95/63/60/522956360.db2.gz HTPJFCQSQMTHJC-NRFANRHFSA-N 0 0 403.442 3.283 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102929639 523378871 /nfs/dbraw/zinc/37/88/71/523378871.db2.gz SWQPYBNCHYACCS-JXQDGVRSSA-N 0 0 411.429 3.435 50 30 HGEARN COc1ccc(C=NN2C(=O)CSC2=S)cc1COc1ccc2c(c1)OCO2 ZINC000036611940 523439025 /nfs/dbraw/zinc/43/90/25/523439025.db2.gz CFPMPMAKOGVSRT-DNTJNYDQSA-N 0 0 416.480 3.197 50 30 HGEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000001085643 523444848 /nfs/dbraw/zinc/44/48/48/523444848.db2.gz ZEENBDQWIZPFAU-KEBDBYFISA-N 0 0 410.459 3.169 50 30 HGEARN COc1ccc(CCNC(=O)c2ccc(NN=C3c4ccccc4NC3=O)cc2)cc1 ZINC000023309583 523969841 /nfs/dbraw/zinc/96/98/41/523969841.db2.gz QVGZOUVRRVCRQJ-UHFFFAOYSA-N 0 0 414.465 3.436 50 30 HGEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]cn2)c1 ZINC000012371542 524112269 /nfs/dbraw/zinc/11/22/69/524112269.db2.gz HGMCFLYXQSKMLN-HXUWFJFHSA-N 0 0 421.428 3.378 50 30 HGEARN C[C@@H]1CN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)cn2)C[C@@H](C)O1 ZINC000328590304 525065716 /nfs/dbraw/zinc/06/57/16/525065716.db2.gz LPEGZUDDQYSQOS-OAGGEKHMSA-N 0 0 412.465 3.475 50 30 HGEARN Cc1ccc([C@@H](C)NC(=O)Cn2cc(Br)cc(CC#N)c2=O)cc1C ZINC000095467716 525698086 /nfs/dbraw/zinc/69/80/86/525698086.db2.gz AFEZSRNIAVAABF-CQSZACIVSA-N 0 0 402.292 3.171 50 30 HGEARN COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009580326 526137908 /nfs/dbraw/zinc/13/79/08/526137908.db2.gz TUFAJDZGNWNUAY-MYLWSRITSA-N 0 0 422.572 3.267 50 30 HGEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1 ZINC000017966875 526269621 /nfs/dbraw/zinc/26/96/21/526269621.db2.gz ANJFFSKLBDSSIB-SFHVURJKSA-N 0 0 405.366 3.361 50 30 HGEARN N#CCCN(C(=O)COC(=O)c1cc(Br)ccc1O)c1ccc(F)cc1 ZINC000015181059 526449605 /nfs/dbraw/zinc/44/96/05/526449605.db2.gz SCYLESRXUSXVGE-UHFFFAOYSA-N 0 0 421.222 3.397 50 30 HGEARN N#CCCNC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 ZINC000012593425 526462009 /nfs/dbraw/zinc/46/20/09/526462009.db2.gz USTOAEOGXGUBSZ-UHFFFAOYSA-N 0 0 403.411 3.302 50 30 HGEARN N#Cc1c2c(c(N3CCOCC3)nc1SCC(=O)NCc1ccccc1)CCCC2 ZINC000020589138 526530756 /nfs/dbraw/zinc/53/07/56/526530756.db2.gz DTIUFSMCBPPWNE-UHFFFAOYSA-N 0 0 422.554 3.077 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000102799607 526951626 /nfs/dbraw/zinc/95/16/26/526951626.db2.gz GTPAYQIBOBTOON-GROYHEBESA-N 0 0 416.271 3.253 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859932 526954376 /nfs/dbraw/zinc/95/43/76/526954376.db2.gz XTVOTMIKNNFGTC-ILCKISKLSA-N 0 0 414.439 3.257 50 30 HGEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1 ZINC000000636867 557030174 /nfs/dbraw/zinc/03/01/74/557030174.db2.gz WOHKLGXQALDCKK-FYJGNVAPSA-N 0 0 404.488 3.028 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000000703096 557062720 /nfs/dbraw/zinc/06/27/20/557062720.db2.gz LIOHIAIWWGHKBB-UTKZUKDTSA-N 0 0 421.449 3.215 50 30 HGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001187155 557234789 /nfs/dbraw/zinc/23/47/89/557234789.db2.gz YMZMZTZNXWPCQT-OAHLLOKOSA-N 0 0 418.203 3.241 50 30 HGEARN O=S(=O)(N/N=C/c1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1 ZINC000001212414 557243948 /nfs/dbraw/zinc/24/39/48/557243948.db2.gz BAYLIHYWANRVCN-REZTVBANSA-N 0 0 417.668 3.144 50 30 HGEARN CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1 ZINC000002531746 557354981 /nfs/dbraw/zinc/35/49/81/557354981.db2.gz QUXSXSUVXUAABE-KEBDBYFISA-N 0 0 422.304 3.234 50 30 HGEARN CCCCN1C(=O)[C@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)C(C(C)=O)=C1C ZINC000003017188 557441944 /nfs/dbraw/zinc/44/19/44/557441944.db2.gz FLZJULXRKYSSAI-IBGZPJMESA-N 0 0 412.408 3.231 50 30 HGEARN COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)cc1 ZINC000004310044 557539011 /nfs/dbraw/zinc/53/90/11/557539011.db2.gz AWJAMEWIFGLPBB-AWNIVKPZSA-N 0 0 408.479 3.465 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccccc1 ZINC000004311829 557539407 /nfs/dbraw/zinc/53/94/07/557539407.db2.gz FDTINWHSKGAWPZ-LJQANCHMSA-N 0 0 412.511 3.049 50 30 HGEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(N(C)C)cc3)S2)cc1 ZINC000004561739 557568092 /nfs/dbraw/zinc/56/80/92/557568092.db2.gz GPSSMJNMBRJZDX-ZFJBLLOBSA-N 0 0 409.515 3.011 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000004663928 557578241 /nfs/dbraw/zinc/57/82/41/557578241.db2.gz JNAQUHDHRUUENX-OAQYLSRUSA-N 0 0 423.465 3.259 50 30 biogenic HGEARN CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1ccccc1NC2=O ZINC000004728684 557587712 /nfs/dbraw/zinc/58/77/12/557587712.db2.gz IVTKDSMGVSDHIM-HSZRJFAPSA-N 0 0 410.470 3.062 50 30 HGEARN COc1ccc(C/C(=N/n2c(C)nnc2C)c2ccc(OC)c(OC)c2)cc1OC ZINC000004950536 557616344 /nfs/dbraw/zinc/61/63/44/557616344.db2.gz JUZPGHJJWNWFPP-BWAHOGKJSA-N 0 0 410.474 3.424 50 30 HGEARN N=C(NOC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1 ZINC000005112103 557637016 /nfs/dbraw/zinc/63/70/16/557637016.db2.gz VVIKAHQXYCJVFP-UHFFFAOYSA-N 0 0 400.603 3.422 50 30 HGEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(Cl)C(=O)C(NC(=O)c3ccccc3)=C2)cc1 ZINC000006706770 557716510 /nfs/dbraw/zinc/71/65/10/557716510.db2.gz RYHOTFABVNSGJI-HZHRSRAPSA-N 0 0 414.870 3.144 50 30 HGEARN COc1cc(/C=N/NC(N)=S)c(Br)cc1OCCc1ccccc1 ZINC000002762066 557755521 /nfs/dbraw/zinc/75/55/21/557755521.db2.gz QTSHMXVYSGOTHN-RGVLZGJSSA-N 0 0 408.321 3.246 50 30 HGEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1Cn1nc(C)c(Br)c1C ZINC000002793188 557764886 /nfs/dbraw/zinc/76/48/86/557764886.db2.gz JFZPNPSKXICEED-FBCYGCLPSA-N 0 0 421.324 3.456 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000009413162 557841804 /nfs/dbraw/zinc/84/18/04/557841804.db2.gz MPIPCOUNYCBNBQ-HKUYNNGSSA-N 0 0 408.410 3.352 50 30 HGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 ZINC000020028812 558323166 /nfs/dbraw/zinc/32/31/66/558323166.db2.gz BHQJPCODQMBNIM-FQEVSTJZSA-N 0 0 404.869 3.306 50 30 HGEARN Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000020072109 558330886 /nfs/dbraw/zinc/33/08/86/558330886.db2.gz JOBNKRAMAZHLFE-OEAKJJBVSA-N 0 0 420.446 3.393 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1 ZINC000013123971 558518039 /nfs/dbraw/zinc/51/80/39/558518039.db2.gz MGVQZZKOCOWQQC-HXUWFJFHSA-N 0 0 411.454 3.319 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(F)c1 ZINC000013482888 558534430 /nfs/dbraw/zinc/53/44/30/558534430.db2.gz JHGUVNYGDVKRSI-LWLIDHTLSA-N 0 0 415.461 3.390 50 30 HGEARN CCOc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000004478045 558598947 /nfs/dbraw/zinc/59/89/47/558598947.db2.gz PBQHBZBHRFIHDR-XQNSMLJCSA-N 0 0 419.489 3.297 50 30 HGEARN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCn2nc(C)c(Cl)c2C)cc1 ZINC000013961515 558609251 /nfs/dbraw/zinc/60/92/51/558609251.db2.gz OYCGUTUYJOTRQZ-GOSISDBHSA-N 0 0 403.866 3.147 50 30 HGEARN CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000004518322 558642186 /nfs/dbraw/zinc/64/21/86/558642186.db2.gz UDMMPCKONRILBE-UHFFFAOYSA-N 0 0 416.503 3.186 50 30 HGEARN CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=C1\S/C(=N/C(C)=O)NC1=O ZINC000014729779 558665094 /nfs/dbraw/zinc/66/50/94/558665094.db2.gz CDYYSXHMVLDMTC-ICFOKQHNSA-N 0 0 411.483 3.104 50 30 HGEARN C#CCOc1cccc(NC(=O)C(=O)N2CCC[C@H]2c2nc3cc(C)ccc3[nH]2)c1 ZINC000072273332 558698748 /nfs/dbraw/zinc/69/87/48/558698748.db2.gz ORWLGOPWBLBHTB-FQEVSTJZSA-N 0 0 402.454 3.186 50 30 HGEARN COc1cc(CCNC(=O)c2c(C)oc(-n3cccc3)c2C#N)c([N+](=O)[O-])cc1OC ZINC000011081796 558753473 /nfs/dbraw/zinc/75/34/73/558753473.db2.gz KKKIGNPGZZWTBI-UHFFFAOYSA-N 0 0 424.413 3.148 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)C1CC1 ZINC000015894402 558761060 /nfs/dbraw/zinc/76/10/60/558761060.db2.gz QDFKUIGHNAKBKK-ZJVHTTKQSA-N 0 0 405.328 3.005 50 30 HGEARN N#Cc1cccc(NC(=O)[C@H](c2cc(Br)cs2)N2CCOCC2)c1 ZINC000072306852 558766011 /nfs/dbraw/zinc/76/60/11/558766011.db2.gz GKAGETCQAGUSFX-INIZCTEOSA-N 0 0 406.305 3.394 50 30 HGEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(N)=O)[C@H]1c1cccc(Br)c1 ZINC000016034244 558769255 /nfs/dbraw/zinc/76/92/55/558769255.db2.gz CFAUNHRSEJYEBL-CEXWTWQISA-N 0 0 419.282 3.461 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC ZINC000017162704 558824573 /nfs/dbraw/zinc/82/45/73/558824573.db2.gz RJDIECCPVBIFBX-HXUWFJFHSA-N 0 0 411.454 3.237 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(Br)cc1 ZINC000018136936 558831741 /nfs/dbraw/zinc/83/17/41/558831741.db2.gz SJGSJHKLLDJWKB-ZDUSSCGKSA-N 0 0 416.275 3.439 50 30 HGEARN CC1(C)Cc2c(C#N)c(OCCOc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000071282926 558864292 /nfs/dbraw/zinc/86/42/92/558864292.db2.gz FGVSAYSTWPDGOT-UHFFFAOYSA-N 0 0 409.486 3.099 50 30 HGEARN C=CCN(CC=C)C(=O)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O ZINC000004689337 558899351 /nfs/dbraw/zinc/89/93/51/558899351.db2.gz TUHKVDOKIQEFLV-GOSISDBHSA-N 0 0 415.287 3.235 50 30 HGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(OC)c(Br)c1 ZINC000004716235 558915687 /nfs/dbraw/zinc/91/56/87/558915687.db2.gz JHQDIQGPPYPXEE-HNNXBMFYSA-N 0 0 405.252 3.067 50 30 HGEARN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C\c1ccccc1)O2 ZINC000096600538 558980691 /nfs/dbraw/zinc/98/06/91/558980691.db2.gz BCNNTKRYQAVRKK-HYARGMPZSA-N 0 0 420.509 3.485 50 30 HGEARN Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000023175402 559024283 /nfs/dbraw/zinc/02/42/83/559024283.db2.gz VLNCNRYUVLDPIH-UHFFFAOYSA-N 0 0 400.460 3.040 50 30 HGEARN Cc1nnc(=O)[nH]c1NN=Cc1cccc(OCc2ccc(Br)cc2)c1 ZINC000004749650 559047445 /nfs/dbraw/zinc/04/74/45/559047445.db2.gz MNIHPXAHHRNRLN-KEBDBYFISA-N 0 0 414.263 3.261 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC[C@@H](COc3cccc(C(=O)NC4CC4)c3)C2)cc1 ZINC000033311732 559054610 /nfs/dbraw/zinc/05/46/10/559054610.db2.gz GUAKDNFTNIAART-GOSISDBHSA-N 0 0 403.482 3.382 50 30 HGEARN N#CCCN(C(=O)COC(=O)c1cc(Br)ccc1O)c1ccccc1 ZINC000004808094 559068575 /nfs/dbraw/zinc/06/85/75/559068575.db2.gz MXXLLZXGSGRUQB-UHFFFAOYSA-N 0 0 403.232 3.258 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011548207 559089228 /nfs/dbraw/zinc/08/92/28/559089228.db2.gz IDRAUBHNEYGGFB-PEBXRYMYSA-N 0 0 412.465 3.100 50 30 HGEARN O=[N+]([O-])c1ccccc1S(=O)(=O)CNC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097976990 559125493 /nfs/dbraw/zinc/12/54/93/559125493.db2.gz DMYNWNNBWQPZOG-UHFFFAOYSA-N 0 0 416.246 3.044 50 30 HGEARN COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000100084617 559129694 /nfs/dbraw/zinc/12/96/94/559129694.db2.gz ZIKSLMBISIHCGH-VFNWGFHPSA-N 0 0 413.470 3.091 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1 ZINC000100658387 559137518 /nfs/dbraw/zinc/13/75/18/559137518.db2.gz JTNUEDZPMSVGIU-IXDOHACOSA-N 0 0 409.276 3.420 50 30 HGEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000014197812 559156259 /nfs/dbraw/zinc/15/62/59/559156259.db2.gz RTXPLVZLOGQQFB-UHFFFAOYSA-N 0 0 409.433 3.084 50 30 HGEARN CCOc1cc(C#N)cc(Br)c1OC(=O)CCNC(=O)c1ccco1 ZINC000023660559 559178720 /nfs/dbraw/zinc/17/87/20/559178720.db2.gz IWBRYBRMAHHHEU-UHFFFAOYSA-N 0 0 407.220 3.038 50 30 HGEARN C[C@H](c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000023909287 559185355 /nfs/dbraw/zinc/18/53/55/559185355.db2.gz SZCCFUBCDQCWIQ-OAHLLOKOSA-N 0 0 412.540 3.235 50 30 HGEARN CC(C)C[C@H](C(=O)[C@H](C#N)c1nc2ccccc2n1C)N1C(=O)c2ccccc2C1=O ZINC000004865232 559193733 /nfs/dbraw/zinc/19/37/33/559193733.db2.gz STGILXJDVWHAOU-FXAWDEMLSA-N 0 0 414.465 3.460 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1 ZINC000100433568 559200461 /nfs/dbraw/zinc/20/04/61/559200461.db2.gz LDVUKRLLRDOSLH-YDJIHCHBSA-N 0 0 408.454 3.105 50 30 HGEARN O=[N+]([O-])c1cccc(/C=N\CCOCCOCC/N=C\c2cccc([N+](=O)[O-])c2)c1 ZINC000100481888 559208600 /nfs/dbraw/zinc/20/86/00/559208600.db2.gz LQKOOSABQZSXNV-BMJUYKDLSA-N 0 0 414.418 3.074 50 30 HGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12 ZINC000005017930 559228710 /nfs/dbraw/zinc/22/87/10/559228710.db2.gz DYKGSHQESOCKRJ-UHFFFAOYSA-N 0 0 406.398 3.452 50 30 HGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005181842 559289876 /nfs/dbraw/zinc/28/98/76/559289876.db2.gz WUWINNPFZLNBDQ-WFDFJMSYSA-N 0 0 407.344 3.395 50 30 HGEARN CCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 ZINC000005182987 559290087 /nfs/dbraw/zinc/29/00/87/559290087.db2.gz IWTGQKGTZJVZSG-UHFFFAOYSA-N 0 0 404.470 3.247 50 30 HGEARN C=C(C)CN(CC)C(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N ZINC000005245390 560550372 /nfs/dbraw/zinc/55/03/72/560550372.db2.gz KWDRKJNMIDQNIE-UHFFFAOYSA-N 0 0 400.335 3.482 50 30 HGEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000005267193 560553969 /nfs/dbraw/zinc/55/39/69/560553969.db2.gz FYKGPGQUXNYYHU-HXUWFJFHSA-N 0 0 408.420 3.152 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1 ZINC000005323171 560568653 /nfs/dbraw/zinc/56/86/53/560568653.db2.gz QOFMWFPHERWBNC-WWTZIWLLSA-N 0 0 405.328 3.005 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005370308 560572886 /nfs/dbraw/zinc/57/28/86/560572886.db2.gz BFGVLEXRZHPPRL-QLTQQZPISA-N 0 0 407.344 3.251 50 30 HGEARN CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000005373532 560574515 /nfs/dbraw/zinc/57/45/15/560574515.db2.gz LRDPZRTVLLTMLI-UHFFFAOYSA-N 0 0 401.469 3.286 50 30 HGEARN N#Cc1ccc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1 ZINC000003283816 560591476 /nfs/dbraw/zinc/59/14/76/560591476.db2.gz AYSBDSDCGAWSTL-UHFFFAOYSA-N 0 0 406.463 3.394 50 30 HGEARN CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000003450596 560595322 /nfs/dbraw/zinc/59/53/22/560595322.db2.gz YFVOARQSCFEZCN-UHFFFAOYSA-N 0 0 411.483 3.491 50 30 HGEARN C=CCn1c(SCC(=O)NC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1 ZINC000008752695 560638357 /nfs/dbraw/zinc/63/83/57/560638357.db2.gz LBUGFGYLZLHPEI-UHFFFAOYSA-N 0 0 413.890 3.228 50 30 HGEARN CCN1CCc2c(sc3nc(SCC#N)n(-c4cccc(OC)c4)c(=O)c32)C1 ZINC000017981440 560732888 /nfs/dbraw/zinc/73/28/88/560732888.db2.gz BSJJRJXIVFBGMR-UHFFFAOYSA-N 0 0 412.540 3.449 50 30 HGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000018009166 560748553 /nfs/dbraw/zinc/74/85/53/560748553.db2.gz RFWYCOJIWPBLOG-UYAOXDASSA-N 0 0 409.438 3.158 50 30 HGEARN C=CCn1c2ccc(Cl)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100874285 560761444 /nfs/dbraw/zinc/76/14/44/560761444.db2.gz UTUOCHSVZBTOPT-XDOYNYLZSA-N 0 0 411.870 3.266 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000101073067 560770900 /nfs/dbraw/zinc/77/09/00/560770900.db2.gz OYERJDWYFULZTN-MRPLLJTBSA-N 0 0 403.188 3.067 50 30 HGEARN Cc1cccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1C ZINC000018211853 560784695 /nfs/dbraw/zinc/78/46/95/560784695.db2.gz XGJSQSBNVSEJBT-KRWDZBQOSA-N 0 0 417.494 3.326 50 30 HGEARN O=C1CCCC(=O)C1=CN[C@@H]1[C@@H](c2ccccc2)Nc2ncnn2[C@H]1c1ccccc1 ZINC000101299399 560791188 /nfs/dbraw/zinc/79/11/88/560791188.db2.gz GXQJTGRLYZUDMC-ZLNRFVROSA-N 0 0 413.481 3.199 50 30 HGEARN O=C1c2ccccc2C(=O)C(NS(=O)(=O)c2ccccc2)=C1NCc1ccccc1 ZINC000102231699 560808762 /nfs/dbraw/zinc/80/87/62/560808762.db2.gz UQPSJGLVHXNDQT-UHFFFAOYSA-N 0 0 418.474 3.046 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102643934 560819805 /nfs/dbraw/zinc/81/98/05/560819805.db2.gz ULNZTMCNQLXCLG-UDOZCRMJSA-N 0 0 411.429 3.435 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000102718875 560823354 /nfs/dbraw/zinc/82/33/54/560823354.db2.gz HUBSYOODAGYMOM-WOOAAIBNSA-N 0 0 406.394 3.011 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000102744906 560823968 /nfs/dbraw/zinc/82/39/68/560823968.db2.gz ADMGVXFRENEDHJ-NHFXJNLRSA-N 0 0 402.454 3.054 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1C ZINC000102804342 560826759 /nfs/dbraw/zinc/82/67/59/560826759.db2.gz HAQKSFHPTLFJHA-MRJHHRETSA-N 0 0 415.449 3.416 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000102885886 560834075 /nfs/dbraw/zinc/83/40/75/560834075.db2.gz NHUSNMGSSKTKRA-FEETXENISA-N 0 0 423.465 3.174 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102897267 560834875 /nfs/dbraw/zinc/83/48/75/560834875.db2.gz NNNSIBHODXPFAY-LFVOPCPISA-N 0 0 410.426 3.361 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC ZINC000102931632 560835549 /nfs/dbraw/zinc/83/55/49/560835549.db2.gz ZNWJDBUPMVEYGN-YDJIHCHBSA-N 0 0 411.454 3.080 50 30 HGEARN O=C(CC1CCCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000103730966 560844107 /nfs/dbraw/zinc/84/41/07/560844107.db2.gz ZUXJUTYZEGQEER-JDGZLABWSA-N 0 0 406.573 3.254 50 30 HGEARN C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(C)cc3)C[C@H]12 ZINC000104916326 560856670 /nfs/dbraw/zinc/85/66/70/560856670.db2.gz KHMLHENAFCXDJD-RBBKRZOGSA-N 0 0 406.486 3.073 50 30 HGEARN Cc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C ZINC000044844273 560897746 /nfs/dbraw/zinc/89/77/46/560897746.db2.gz CZDRNZRESKUCPJ-MDZDMXLPSA-N 0 0 400.500 3.133 50 30 HGEARN CC(=O)Nc1cccc(C(=O)N/C(=N/c2ccc(F)cc2)NCc2ccncc2)c1 ZINC000045940706 568421986 /nfs/dbraw/zinc/42/19/86/568421986.db2.gz BKEFKNYQMPDWPD-UHFFFAOYSA-N 0 0 405.433 3.386 50 30 HGEARN COc1cc(OC)cc(C(=O)N/C(=N/c2cccc(F)c2)NCc2ccncc2)c1 ZINC000045940698 568422008 /nfs/dbraw/zinc/42/20/08/568422008.db2.gz IREVYFYTEUMBDE-UHFFFAOYSA-N 0 0 408.433 3.445 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)CC(=O)N2 ZINC000046074456 568426812 /nfs/dbraw/zinc/42/68/12/568426812.db2.gz WOKHVYKLVDAESC-LLVKDONJSA-N 0 0 424.404 3.131 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@H]1CCCO1 ZINC000046131087 568429289 /nfs/dbraw/zinc/42/92/89/568429289.db2.gz SZUWEUSEYWRFEO-GOSISDBHSA-N 0 0 424.501 3.339 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@H]2CCCO2)cc1 ZINC000046130925 568429332 /nfs/dbraw/zinc/42/93/32/568429332.db2.gz VFYYXSWAKPEOLJ-GOSISDBHSA-N 0 0 413.474 3.089 50 30 HGEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc(F)cc1)NCCN1CCOCC1 ZINC000046140680 568429978 /nfs/dbraw/zinc/42/99/78/568429978.db2.gz HSMLOWGAVIWYQL-UHFFFAOYSA-N 0 0 418.900 3.318 50 30 HGEARN N#Cc1ccc(CSCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 ZINC000048094557 568431939 /nfs/dbraw/zinc/43/19/39/568431939.db2.gz JXNWAGPIUCTNOU-NRFANRHFSA-N 0 0 413.518 3.120 50 30 HGEARN COc1cccc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)c1 ZINC000049420928 568450367 /nfs/dbraw/zinc/45/03/67/568450367.db2.gz YWRWVIZPYCJWIT-UHFFFAOYSA-N 0 0 420.450 3.424 50 30 HGEARN COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(C#N)cc1 ZINC000024830923 568470009 /nfs/dbraw/zinc/47/00/09/568470009.db2.gz GDKYRSUTWYNHAW-FQEVSTJZSA-N 0 0 421.478 3.212 50 30 HGEARN C=CCn1c(NCCC(c2ccccc2)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000808476 568487288 /nfs/dbraw/zinc/48/72/88/568487288.db2.gz OGTJZEVWWDQBGY-UHFFFAOYSA-N 0 0 415.497 3.243 50 30 HGEARN CN(C)C(=O)c1cc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)ccc1F ZINC000604418530 568492996 /nfs/dbraw/zinc/49/29/96/568492996.db2.gz LEPWNCDXKLRFHH-UHFFFAOYSA-N 0 0 422.485 3.368 50 30 HGEARN COc1ccc(-c2nc(N3CC[NH+](Cc4ccccc4)CC3)[n-]c(=O)c2C#N)cc1 ZINC000095349702 568600671 /nfs/dbraw/zinc/60/06/71/568600671.db2.gz JBNWGQGVPGGCNL-UHFFFAOYSA-N 0 0 401.470 3.052 50 30 HGEARN COc1cc(C#N)ccc1OCCCC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000095364995 568602043 /nfs/dbraw/zinc/60/20/43/568602043.db2.gz FZAOQZSCAOFFKP-OAQYLSRUSA-N 0 0 418.497 3.135 50 30 HGEARN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000020445196 568608343 /nfs/dbraw/zinc/60/83/43/568608343.db2.gz JPRNHRXTSSLUMC-XSAFGROZSA-N 0 0 414.980 3.373 50 30 HGEARN COc1ccc(CNC(=O)COc2c(Br)cccc2CC#N)cc1OC ZINC000225824912 568678009 /nfs/dbraw/zinc/67/80/09/568678009.db2.gz HUNRNZZKBKDTDW-UHFFFAOYSA-N 0 0 419.275 3.228 50 30 HGEARN CC(=O)c1ccc(C#N)c(N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1 ZINC000095997087 568679176 /nfs/dbraw/zinc/67/91/76/568679176.db2.gz JECWEHCDQNAUOI-UHFFFAOYSA-N 0 0 401.470 3.442 50 30 HGEARN CN(C)c1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000012421304 568721017 /nfs/dbraw/zinc/72/10/17/568721017.db2.gz GUIMRFCYKUUCBN-UHFFFAOYSA-N 0 0 408.483 3.026 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nc(CCNC(=O)C4CCC4)cs3)C2)cc1 ZINC000096373258 568740617 /nfs/dbraw/zinc/74/06/17/568740617.db2.gz JORODUODOFJNBF-LJQANCHMSA-N 0 0 422.554 3.493 50 30 HGEARN N#Cc1cccc(C(=O)N2CCC[C@@H](c3nc(CCNC(=O)C4CCC4)cs3)C2)c1 ZINC000096373248 568740692 /nfs/dbraw/zinc/74/06/92/568740692.db2.gz SVQUZBQXHBBXRL-LJQANCHMSA-N 0 0 422.554 3.493 50 30 HGEARN Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCc1cn2ccccc2c1C#N ZINC000022415980 568767559 /nfs/dbraw/zinc/76/75/59/568767559.db2.gz FGCQHRFMAHEJDR-UHFFFAOYSA-N 0 0 411.483 3.163 50 30 HGEARN Cc1cc(Br)oc1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000052677062 568775504 /nfs/dbraw/zinc/77/55/04/568775504.db2.gz MMIKFAFFKWRCQT-UHFFFAOYSA-N 0 0 405.252 3.050 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N ZINC000002636488 568792203 /nfs/dbraw/zinc/79/22/03/568792203.db2.gz WPRIFEWCXXZGHY-INIZCTEOSA-N 0 0 413.334 3.112 50 30 HGEARN C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1F ZINC000002642650 568794065 /nfs/dbraw/zinc/79/40/65/568794065.db2.gz QCLOKUZRFZGKSY-UHFFFAOYSA-N 0 0 410.474 3.248 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nc2ccccc2c1=O ZINC000002644224 568794543 /nfs/dbraw/zinc/79/45/43/568794543.db2.gz ULLJLVOKYNBING-HNNXBMFYSA-N 0 0 409.511 3.388 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 ZINC000002664402 568799897 /nfs/dbraw/zinc/79/98/97/568799897.db2.gz AKDVXQPHUDMGMF-VLIAUNLRSA-N 0 0 418.542 3.176 50 30 HGEARN Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N ZINC000002781516 568808324 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HGEARN N#Cc1cnc(N2CCC3(CC2)OCCN3C(=O)c2ccc(Cl)cc2Cl)nc1 ZINC000001396811 568926434 /nfs/dbraw/zinc/92/64/34/568926434.db2.gz OKQOATSBWYMMSH-UHFFFAOYSA-N 0 0 418.284 3.124 50 30 HGEARN COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000001413189 568933268 /nfs/dbraw/zinc/93/32/68/568933268.db2.gz JTKYWDUTPWLOTR-UTKZUKDTSA-N 0 0 411.429 3.457 50 30 HGEARN C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1 ZINC000001431033 568939941 /nfs/dbraw/zinc/93/99/41/568939941.db2.gz MKRBWEFKMLDVDU-QFIPXVFZSA-N 0 0 423.904 3.491 50 30 HGEARN C#CCOc1ccc(Br)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O ZINC000006300066 568967415 /nfs/dbraw/zinc/96/74/15/568967415.db2.gz SCLDPKUDOMETDO-UHFFFAOYSA-N 0 0 417.263 3.116 50 30 HGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008915551 568985518 /nfs/dbraw/zinc/98/55/18/568985518.db2.gz SXJJXHULBPVBNE-XEYRCQSKSA-N 0 0 422.531 3.026 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)NCc3cc4c(cc3OCC)C[C@H](C)O4)cc2C1=O 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N#CC1(NC(=O)c2ccc(Oc3ccc(Br)cc3)nc2)CCOCC1 ZINC000170627267 569250298 /nfs/dbraw/zinc/25/02/98/569250298.db2.gz ZDQMEKMKFVYOCU-UHFFFAOYSA-N 0 0 402.248 3.439 50 30 HGEARN O=C(CON=C1c2ccccc2-c2ccccc21)OCc1cc(=O)n2ccsc2n1 ZINC000009883567 569251507 /nfs/dbraw/zinc/25/15/07/569251507.db2.gz MEHHQBJRLUFTEN-UHFFFAOYSA-N 0 0 417.446 3.249 50 30 HGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000006308977 569279754 /nfs/dbraw/zinc/27/97/54/569279754.db2.gz IYTOFBCOALHZQK-NRFANRHFSA-N 0 0 423.465 3.485 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006309454 569279780 /nfs/dbraw/zinc/27/97/80/569279780.db2.gz HVOLCKSBNPGXAP-SFHVURJKSA-N 0 0 414.389 3.267 50 30 HGEARN C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc(OC)c2)C1=O ZINC000002104496 569282020 /nfs/dbraw/zinc/28/20/20/569282020.db2.gz OVSBKJHFAXWONJ-REWPJTCUSA-N 0 0 401.466 3.047 50 30 biogenic HGEARN N#Cc1ccccc1NC(=O)CSCCSCC(=O)Nc1ccccc1C#N ZINC000002143991 569288947 /nfs/dbraw/zinc/28/89/47/569288947.db2.gz QIJKUOXNVQLGSA-UHFFFAOYSA-N 0 0 410.524 3.474 50 30 HGEARN C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000252586478 569294870 /nfs/dbraw/zinc/29/48/70/569294870.db2.gz QHLRBVOSMWBPDF-SIKLNZKXSA-N 0 0 419.525 3.463 50 30 HGEARN N=C(N/N=C/c1cccc(OCc2c(Cl)cccc2Cl)c1)c1nonc1N ZINC000002202412 569295619 /nfs/dbraw/zinc/29/56/19/569295619.db2.gz OVAKILYKAKIDBB-GZIVZEMBSA-N 0 0 405.245 3.487 50 30 HGEARN CCCc1cc(=O)oc2cc(OC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)ccc12 ZINC000007738406 569305180 /nfs/dbraw/zinc/30/51/80/569305180.db2.gz OSBWDOIMVGITML-UHFFFAOYSA-N 0 0 406.438 3.461 50 30 HGEARN O=C1NC(=NN=Cc2ccccc2O)S[C@@H]1Cc1ccc(Br)cc1 ZINC000252633708 569315362 /nfs/dbraw/zinc/31/53/62/569315362.db2.gz WFVHDBLQTUNCSZ-OAHLLOKOSA-N 0 0 404.289 3.319 50 30 HGEARN C#CC[C@]1(C(=O)NC[C@H](C[C@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C ZINC000253430633 569368766 /nfs/dbraw/zinc/36/87/66/569368766.db2.gz FLIYIRXSOVHLGU-VAXXYWNWSA-N 0 0 414.546 3.450 50 30 HGEARN C[N+](C)(CC#CCOC(c1ccccc1)c1ccccc1)CCCS(=O)(=O)[O-] ZINC000002309821 569372767 /nfs/dbraw/zinc/37/27/67/569372767.db2.gz TUZAMMGJSZKERE-UHFFFAOYSA-O 0 0 402.536 3.150 50 30 HGEARN CCN(CC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccc2c(c1)OCO2 ZINC000002355806 569385329 /nfs/dbraw/zinc/38/53/29/569385329.db2.gz DSWVTYUPQBFDCQ-MRXNPFEDSA-N 0 0 417.469 3.128 50 30 HGEARN N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000007599951 569388798 /nfs/dbraw/zinc/38/87/98/569388798.db2.gz UGZJUOKTVQPVIL-UHFFFAOYSA-N 0 0 409.920 3.313 50 30 HGEARN Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1C ZINC000009699213 569393894 /nfs/dbraw/zinc/39/38/94/569393894.db2.gz VHVLZKJLMOKUID-UHFFFAOYSA-N 0 0 419.510 3.460 50 30 HGEARN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)CC1=O ZINC000010462098 569396206 /nfs/dbraw/zinc/39/62/06/569396206.db2.gz VVVPZGDXCSCCDB-SFHVURJKSA-N 0 0 404.470 3.398 50 30 HGEARN Cc1cc(C)c(S(=O)(=O)N/N=C2\c3cc(Br)ccc3NC2=O)c(C)c1 ZINC000012909882 569404892 /nfs/dbraw/zinc/40/48/92/569404892.db2.gz PXTFPIAUTWRFRW-UHFFFAOYSA-N 0 0 422.304 3.009 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1C ZINC000013030523 569407522 /nfs/dbraw/zinc/40/75/22/569407522.db2.gz BOKQCEMUVAQQBS-SZXQPVLSSA-N 0 0 411.465 3.289 50 30 HGEARN O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc[nH]n1)c1ccccc1F ZINC000328590012 569414867 /nfs/dbraw/zinc/41/48/67/569414867.db2.gz VOVZRLRVAPJQSL-UHFFFAOYSA-N 0 0 402.367 3.228 50 30 HGEARN CSc1nc2cc(C)n(CC(=O)Nc3cccc(C#N)c3)c2c(=O)n1CC(C)C ZINC000067320089 571077005 /nfs/dbraw/zinc/07/70/05/571077005.db2.gz IFNIDNSISAHCMB-UHFFFAOYSA-N 0 0 409.515 3.395 50 30 HGEARN C=CCN(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000008754781 571113072 /nfs/dbraw/zinc/11/30/72/571113072.db2.gz XLZJXGQLDXIXSX-UHFFFAOYSA-N 0 0 415.515 3.077 50 30 HGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](c2nnc3ccccn32)C1 ZINC000040011993 571137965 /nfs/dbraw/zinc/13/79/65/571137965.db2.gz HMLFLAXSOJQAIK-INIZCTEOSA-N 0 0 400.442 3.313 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000040115133 571172740 /nfs/dbraw/zinc/17/27/40/571172740.db2.gz KKUCGZPNYOGGJL-IBGZPJMESA-N 0 0 421.457 3.264 50 30 HGEARN CC[C@@H](C)[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000008992409 571207513 /nfs/dbraw/zinc/20/75/13/571207513.db2.gz UYVVYSKBVKKBGQ-MBJNHZFRSA-N 0 0 401.484 3.266 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(O)c(OC)c3)C2)cc1 ZINC000009087330 571219712 /nfs/dbraw/zinc/21/97/12/571219712.db2.gz WXVOWLFHLDTAFR-QRQCRPRQSA-N 0 0 418.453 3.417 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000009109093 571222095 /nfs/dbraw/zinc/22/20/95/571222095.db2.gz XZDYQSIEECTURW-LBPRGKRZSA-N 0 0 417.487 3.208 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009312012 571247086 /nfs/dbraw/zinc/24/70/86/571247086.db2.gz QCXYCSSZYNPRSS-SPLOXXLWSA-N 0 0 423.465 3.243 50 30 biogenic HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000009361379 571251607 /nfs/dbraw/zinc/25/16/07/571251607.db2.gz ZJVDDTHGCZQGKQ-SZNDQCEHSA-N 0 0 423.465 3.330 50 30 HGEARN COC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1 ZINC000009423377 571257592 /nfs/dbraw/zinc/25/75/92/571257592.db2.gz DWYHQTLRICWWFU-UHFFFAOYSA-N 0 0 421.478 3.322 50 30 HGEARN Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)c1 ZINC000002330022 132252647 /nfs/dbraw/zinc/25/26/47/132252647.db2.gz CRSUXYCHOBWEKA-FQEVSTJZSA-N 0 0 422.510 3.122 50 30 HGEARN CC(C)c1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000006759132 132315132 /nfs/dbraw/zinc/31/51/32/132315132.db2.gz WWLVQQAKCNFJOG-UHFFFAOYSA-N 0 0 417.557 3.004 50 30 HGEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21 ZINC000032100257 518266017 /nfs/dbraw/zinc/26/60/17/518266017.db2.gz NHILRPWJQMIDGY-XMMPIXPASA-N 0 0 412.449 3.447 50 30 HGEARN C=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1F ZINC000055041956 518690229 /nfs/dbraw/zinc/69/02/29/518690229.db2.gz SVQNMKSVHCKTPV-OAQYLSRUSA-N 0 0 413.537 3.420 50 30 HGEARN C=CCN(CC(=O)N1c2ccccc2CC[C@H]1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000025811612 518755076 /nfs/dbraw/zinc/75/50/76/518755076.db2.gz PGGCINJBBMIIAO-QGZVFWFLSA-N 0 0 414.527 3.240 50 30 HGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)C(C)C ZINC000036031319 518793328 /nfs/dbraw/zinc/79/33/28/518793328.db2.gz DEAXQUSBRZFCOT-UHFFFAOYSA-N 0 0 401.532 3.214 50 30 HGEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1 ZINC000032975586 518820928 /nfs/dbraw/zinc/82/09/28/518820928.db2.gz SHPKVDOPRLANKG-UHFFFAOYSA-N 0 0 400.500 3.313 50 30 HGEARN C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2cccc(C)c2)c1=O ZINC000012132939 518945487 /nfs/dbraw/zinc/94/54/87/518945487.db2.gz WPYDEDVDPPLQPU-UHFFFAOYSA-N 0 0 415.493 3.051 50 30 HGEARN C=CCO[C@@H](CN1CCN(C(=O)c2cccnc2Cl)CC1)c1cccc(OC)c1 ZINC000022631495 518997542 /nfs/dbraw/zinc/99/75/42/518997542.db2.gz FTPUSTCZBYYHTI-FQEVSTJZSA-N 0 0 415.921 3.445 50 30 HGEARN C=CCOc1c(Br)cc(/C=C2\NC(=S)NC2=O)cc1Br ZINC000027532031 519001081 /nfs/dbraw/zinc/00/10/81/519001081.db2.gz KKNSZROUTGBZOR-POHAHGRESA-N 0 0 418.110 3.122 50 30 HGEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCCC)n3C)cc1OC ZINC000058111022 519044132 /nfs/dbraw/zinc/04/41/32/519044132.db2.gz YAQVJAOHKQEZFB-AWEZNQCLSA-N 0 0 415.515 3.330 50 30 HGEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCC=C)n3C)cc1OC ZINC000046017830 519044233 /nfs/dbraw/zinc/04/42/33/519044233.db2.gz VNXYPBHOHXCOCG-AWEZNQCLSA-N 0 0 413.499 3.106 50 30 HGEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCC=C)n3C)cc1OC ZINC000046017833 519048506 /nfs/dbraw/zinc/04/85/06/519048506.db2.gz VNXYPBHOHXCOCG-CQSZACIVSA-N 0 0 413.499 3.106 50 30 HGEARN C=CCOc1ccccc1C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000032818176 519065436 /nfs/dbraw/zinc/06/54/36/519065436.db2.gz MZFLGEPLEAGKGT-UHFFFAOYSA-N 0 0 404.426 3.333 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cccc(OC)c1OCCC ZINC000046017868 519079799 /nfs/dbraw/zinc/07/97/99/519079799.db2.gz XVTVLZWTGOAQMM-AWEZNQCLSA-N 0 0 415.515 3.330 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)c1=O ZINC000037557696 519156358 /nfs/dbraw/zinc/15/63/58/519156358.db2.gz IUKXXPAASNEMIY-UHFFFAOYSA-N 0 0 412.371 3.001 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2ccc(Cl)cc2)c1=O ZINC000096292376 519156565 /nfs/dbraw/zinc/15/65/65/519156565.db2.gz VHUFTZYCQRLIEL-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2cccc(Cl)c2)c1=O ZINC000037558943 519156728 /nfs/dbraw/zinc/15/67/28/519156728.db2.gz LXGMZGUOONCSDT-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2ccc(C)cc2)c1=O ZINC000034694018 519158209 /nfs/dbraw/zinc/15/82/09/519158209.db2.gz WSDYTNXKSOUXCA-UHFFFAOYSA-N 0 0 408.408 3.170 50 30 HGEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O ZINC000051316024 519160319 /nfs/dbraw/zinc/16/03/19/519160319.db2.gz VQLIVIZNAGOPCW-UHFFFAOYSA-N 0 0 403.360 3.007 50 30 HGEARN C=CCn1c(=O)c2cccnc2nc1SCC(=O)NCc1ccccc1Cl ZINC000031615208 519162481 /nfs/dbraw/zinc/16/24/81/519162481.db2.gz KDTHMBHEIOGNDK-UHFFFAOYSA-N 0 0 400.891 3.039 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccnc1 ZINC000001068149 519214488 /nfs/dbraw/zinc/21/44/88/519214488.db2.gz VMIPZCOHVYCYJH-UHFFFAOYSA-N 0 0 423.498 3.434 50 30 HGEARN C=CCn1c(SCc2cc(F)cc3cccnc32)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000031620028 519238259 /nfs/dbraw/zinc/23/82/59/519238259.db2.gz MCCAWNDIEQZHIE-AWEZNQCLSA-N 0 0 418.519 3.346 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O ZINC000021475283 519253537 /nfs/dbraw/zinc/25/35/37/519253537.db2.gz BRUUWXIMUVWVMU-ZDUSSCGKSA-N 0 0 421.478 3.277 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1 ZINC000008471715 519256129 /nfs/dbraw/zinc/25/61/29/519256129.db2.gz QUSSKBDGXHZTJL-CYBMUJFWSA-N 0 0 409.471 3.374 50 30 HGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)NC2CCCC2)c1C ZINC000021807295 519270861 /nfs/dbraw/zinc/27/08/61/519270861.db2.gz PATIUKAWUFVSOG-UHFFFAOYSA-N 0 0 405.502 3.044 50 30 HGEARN C=CCn1cnn(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1=S ZINC000029581905 519285248 /nfs/dbraw/zinc/28/52/48/519285248.db2.gz ZEBKMMCUXSHTHR-UHFFFAOYSA-N 0 0 412.346 3.322 50 30 HGEARN CC(=O)N1CCCc2ccc(S(=O)(=O)N(CCC#N)c3ccccc3F)cc21 ZINC000089930560 519564217 /nfs/dbraw/zinc/56/42/17/519564217.db2.gz BASYELZJQITIFG-UHFFFAOYSA-N 0 0 401.463 3.234 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000020029045 520211090 /nfs/dbraw/zinc/21/10/90/520211090.db2.gz SSZPPJHOBCENFV-OEPMTFCVSA-N 0 0 415.461 3.392 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000020028933 520501107 /nfs/dbraw/zinc/50/11/07/520501107.db2.gz ZDIZSMYTGOUCSP-LIXBPZJASA-N 0 0 401.434 3.002 50 30 HGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001082004 520823513 /nfs/dbraw/zinc/82/35/13/520823513.db2.gz KOGOULSZJIEAKJ-OXJNMPFZSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1 ZINC000102892620 520852782 /nfs/dbraw/zinc/85/27/82/520852782.db2.gz ZRVBLOQLCATPIO-NHFXJNLRSA-N 0 0 410.470 3.329 50 30 HGEARN CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3cccc(F)c3)CC2)nc1C ZINC000023252650 521609376 /nfs/dbraw/zinc/60/93/76/521609376.db2.gz HKABJQQNHIZLET-UHFFFAOYSA-N 0 0 420.510 3.173 50 30 HGEARN CN(CC(=O)Nc1ccccc1SCCC#N)S(=O)(=O)c1ccc(F)cc1 ZINC000095953517 522521121 /nfs/dbraw/zinc/52/11/21/522521121.db2.gz TVZUGKBAFHVQMI-UHFFFAOYSA-N 0 0 407.492 3.091 50 30 HGEARN COc1ccc(C(=O)N=C(Nc2ccccc2C)N2CCN(CCC#N)CC2)c(C)c1 ZINC000033251284 523546574 /nfs/dbraw/zinc/54/65/74/523546574.db2.gz DDXVZJXSTBEHAT-UHFFFAOYSA-N 0 0 419.529 3.452 50 30 HGEARN COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000032916261 523655432 /nfs/dbraw/zinc/65/54/32/523655432.db2.gz XQSYYDSCSLUBIT-LJQANCHMSA-N 0 0 414.849 3.156 50 30 HGEARN CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020130250 524052556 /nfs/dbraw/zinc/05/25/56/524052556.db2.gz GVFRUMRIYNRHFV-NRFANRHFSA-N 0 0 424.497 3.143 50 30 HGEARN C[C@@H](C(=O)Nc1sccc1C#N)n1nnc(-c2ccc(Br)cc2)n1 ZINC000032797249 524287793 /nfs/dbraw/zinc/28/77/93/524287793.db2.gz BRSXGJMWZWHASX-VIFPVBQESA-N 0 0 403.265 3.235 50 30 HGEARN Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101667152 524916689 /nfs/dbraw/zinc/91/66/89/524916689.db2.gz VNHSCJLCNLMYLP-IUTYPILCSA-N 0 0 400.953 3.296 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000009660433 525399498 /nfs/dbraw/zinc/39/94/98/525399498.db2.gz AGHKFQGURHVMQF-QVKFZJNVSA-N 0 0 403.442 3.106 50 30 HGEARN Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 ZINC000040134665 525468475 /nfs/dbraw/zinc/46/84/75/525468475.db2.gz QVXWIAZJOZMLRQ-MLVIZHJXSA-N 0 0 415.515 3.214 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000101306175 526604121 /nfs/dbraw/zinc/60/41/21/526604121.db2.gz GIYIGOFMLVUBPI-QNWGQDPCSA-N 0 0 418.515 3.060 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)s1 ZINC000102750203 526688931 /nfs/dbraw/zinc/68/89/31/526688931.db2.gz QWRAVVYFGDBCCR-HVESIFNPSA-N 0 0 406.467 3.172 50 30 HGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1 ZINC000032818168 526785917 /nfs/dbraw/zinc/78/59/17/526785917.db2.gz DNOKEVGCXZCGIF-UHFFFAOYSA-N 0 0 417.347 3.182 50 30 HGEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccccn1 ZINC000020575612 527139253 /nfs/dbraw/zinc/13/92/53/527139253.db2.gz KMMLSBLHLRCTHI-AQTBWJFISA-N 0 0 411.508 3.307 50 30 HGEARN Cc1nc2ncnn2c(N2CCN(c3ccc(C#N)cc3)CC2)c1Cc1ccccc1 ZINC000023452261 527203636 /nfs/dbraw/zinc/20/36/36/527203636.db2.gz JPNYYMLRYWXHIL-UHFFFAOYSA-N 0 0 409.497 3.222 50 30 HGEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1)c1ccc(Br)cc1 ZINC000036476284 527253498 /nfs/dbraw/zinc/25/34/98/527253498.db2.gz BHTZHBPKZKRIAD-UHFFFAOYSA-N 0 0 422.304 3.172 50 30 HGEARN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000008974471 527285330 /nfs/dbraw/zinc/28/53/30/527285330.db2.gz MHTIBKYAHNECNH-OVGZCAFISA-N 0 0 420.943 3.184 50 30 HGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000023881682 527326188 /nfs/dbraw/zinc/32/61/88/527326188.db2.gz UBQZFIUYKPJHLD-UHFFFAOYSA-N 0 0 417.490 3.174 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 ZINC000000853436 557101853 /nfs/dbraw/zinc/10/18/53/557101853.db2.gz ZUXMLXWDUYMYSC-DYESRHJHSA-N 0 0 423.465 3.461 50 30 HGEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000001130798 557198201 /nfs/dbraw/zinc/19/82/01/557198201.db2.gz ZMQPSXFWSPXLCC-OAQYLSRUSA-N 0 0 403.438 3.417 50 30 HGEARN O=C(NOC(=O)c1cccc(I)c1)c1ccc(Cl)cc1 ZINC000001197896 557238300 /nfs/dbraw/zinc/23/83/00/557238300.db2.gz LUNVKCIHRMBGOJ-UHFFFAOYSA-N 0 0 401.587 3.446 50 30 HGEARN COc1ccc(S(=O)(=O)/N=C2\C=C(Br)C(=O)c3ccccc32)cc1 ZINC000001214503 557245120 /nfs/dbraw/zinc/24/51/20/557245120.db2.gz KGJZEAZRZMNWND-KNTRCKAVSA-N 0 0 406.257 3.348 50 30 HGEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cn2)cc1 ZINC000001240126 557250693 /nfs/dbraw/zinc/25/06/93/557250693.db2.gz BXZUIDVBJBUILK-INIZCTEOSA-N 0 0 403.232 3.342 50 30 HGEARN CCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000002254296 557331598 /nfs/dbraw/zinc/33/15/98/557331598.db2.gz KJYVCCPDWRQQML-DHRITJCHSA-N 0 0 402.458 3.284 50 30 HGEARN NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 ZINC000002532192 557354944 /nfs/dbraw/zinc/35/49/44/557354944.db2.gz MUVRDNDLFCMCFY-ZVHZXABRSA-N 0 0 419.462 3.292 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1 ZINC000002806185 557393083 /nfs/dbraw/zinc/39/30/83/557393083.db2.gz VYDRJZSBHAVLJT-VDYXNGCNSA-N 0 0 403.500 3.233 50 30 HGEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1Cl ZINC000002869096 557414129 /nfs/dbraw/zinc/41/41/29/557414129.db2.gz GAEFFRKXJOMVIG-UHFFFAOYSA-N 0 0 412.298 3.464 50 30 HGEARN CCCCN1C(=O)[C@@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)C(C(C)=O)=C1C ZINC000003017189 557441872 /nfs/dbraw/zinc/44/18/72/557441872.db2.gz FLZJULXRKYSSAI-LJQANCHMSA-N 0 0 412.408 3.231 50 30 HGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1 ZINC000003646523 557496756 /nfs/dbraw/zinc/49/67/56/557496756.db2.gz CNPCTLLENUOEAJ-HNNXBMFYSA-N 0 0 405.841 3.375 50 30 HGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccncc3)ccc2O1 ZINC000004114975 557515358 /nfs/dbraw/zinc/51/53/58/557515358.db2.gz IBJSSLZMMNXSDI-YMTYPPQLSA-N 0 0 420.465 3.162 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000004755520 557593519 /nfs/dbraw/zinc/59/35/19/557593519.db2.gz JMRUEMUVYKEFNY-HXUWFJFHSA-N 0 0 411.454 3.319 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004820053 557602274 /nfs/dbraw/zinc/60/22/74/557602274.db2.gz XGYIDNZOLQFXAX-SFHVURJKSA-N 0 0 417.483 3.380 50 30 HGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000004889268 557610119 /nfs/dbraw/zinc/61/01/19/557610119.db2.gz UEARQICLCOIRMO-QGZVFWFLSA-N 0 0 416.271 3.328 50 30 HGEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000004915783 557613949 /nfs/dbraw/zinc/61/39/49/557613949.db2.gz STKIJXGXZBCVCN-HZPDHXFCSA-N 0 0 423.465 3.422 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000005045133 557629280 /nfs/dbraw/zinc/62/92/80/557629280.db2.gz XVAZCIIJRMFMGX-LJQANCHMSA-N 0 0 415.442 3.307 50 30 HGEARN COc1ccc(CCNC(=S)NCCc2ccc(OC)c(OC)c2)cc1OC ZINC000005640322 557666108 /nfs/dbraw/zinc/66/61/08/557666108.db2.gz MBJXWDYDOGMUJI-UHFFFAOYSA-N 0 0 404.532 3.382 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002702487 557742710 /nfs/dbraw/zinc/74/27/10/557742710.db2.gz DSPHVRMBSCHYKZ-ZBFHGGJFSA-N 0 0 401.444 3.363 50 30 HGEARN CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000002729409 557753894 /nfs/dbraw/zinc/75/38/94/557753894.db2.gz JYNPRFCGOZMPIM-DVCONVQISA-N 0 0 401.463 3.102 50 30 HGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000009056362 557820954 /nfs/dbraw/zinc/82/09/54/557820954.db2.gz CRAOMVRUTBYWOR-ZKKFKWFVSA-N 0 0 424.412 3.345 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000009243975 557832359 /nfs/dbraw/zinc/83/23/59/557832359.db2.gz UJMPFAXNPCDYPE-BEFAXECRSA-N 0 0 408.410 3.352 50 30 HGEARN CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1 ZINC000004335548 558261897 /nfs/dbraw/zinc/26/18/97/558261897.db2.gz GVMNGXHULWUMJE-UHFFFAOYSA-N 0 0 401.850 3.199 50 30 HGEARN COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)cc(Br)c1O ZINC000019833648 558292246 /nfs/dbraw/zinc/29/22/46/558292246.db2.gz RCRKJWVWBSRZSP-FYJGNVAPSA-N 0 0 404.308 3.315 50 30 HGEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1 ZINC000020019532 558320953 /nfs/dbraw/zinc/32/09/53/558320953.db2.gz 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N=C(Cn1c2ccccc2nc1C(F)(F)F)NOC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013640633 558555309 /nfs/dbraw/zinc/55/53/09/558555309.db2.gz BYISVGAAZMSPHZ-UHFFFAOYSA-N 0 0 407.308 3.093 50 30 HGEARN CCOc1cc(-c2nnc(NC(=O)C3=COCCO3)o2)cc(OCC)c1OCC ZINC000004479410 558601945 /nfs/dbraw/zinc/60/19/45/558601945.db2.gz NZDXBBICZQZZBE-UHFFFAOYSA-N 0 0 405.407 3.409 50 30 HGEARN C=CCOc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5OC4)c(=O)n3n2)cc1 ZINC000004521073 558651368 /nfs/dbraw/zinc/65/13/68/558651368.db2.gz PLCTVXFPHAWWHU-DEDYPNTBSA-N 0 0 415.474 3.358 50 30 HGEARN C#CCN(C[C@H]1CCCO1)C(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000072268215 558672088 /nfs/dbraw/zinc/67/20/88/558672088.db2.gz DHVTYPZEQOZJHK-VQIMIIECSA-N 0 0 407.917 3.440 50 30 HGEARN C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000072268212 558672104 /nfs/dbraw/zinc/67/21/04/558672104.db2.gz DHVTYPZEQOZJHK-LPHOPBHVSA-N 0 0 407.917 3.440 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)C1CC1 ZINC000015894572 558761282 /nfs/dbraw/zinc/76/12/82/558761282.db2.gz QKWSYBFPWLSBEI-WWTZIWLLSA-N 0 0 405.328 3.005 50 30 HGEARN COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000036408745 558799763 /nfs/dbraw/zinc/79/97/63/558799763.db2.gz VFYIJHKJJFEAAG-UHFFFAOYSA-N 0 0 410.543 3.268 50 30 HGEARN Cc1cccc(O[C@@H](C)C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1 ZINC000033021836 558837068 /nfs/dbraw/zinc/83/70/68/558837068.db2.gz UBQUQGLGMQVHFE-KRWDZBQOSA-N 0 0 403.486 3.151 50 30 HGEARN CCn1nnc2cc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)ccc21 ZINC000005805004 558839347 /nfs/dbraw/zinc/83/93/47/558839347.db2.gz YRNNMJNTRPLROZ-UHFFFAOYSA-N 0 0 405.458 3.172 50 30 HGEARN C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000097046440 558988429 /nfs/dbraw/zinc/98/84/29/558988429.db2.gz XQHKQYZSGWHSIS-QGZVFWFLSA-N 0 0 416.485 3.443 50 30 HGEARN COCc1cc(C)nc(N=NCc2ccc(I)cc2)c1C#N ZINC000004750797 559048954 /nfs/dbraw/zinc/04/89/54/559048954.db2.gz LZYHCPHITRNEGC-DJKKODMXSA-N 0 0 406.227 3.459 50 30 HGEARN CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccccc2)cc1 ZINC000098086409 559064866 /nfs/dbraw/zinc/06/48/66/559064866.db2.gz ISEAEQAHMJWVNE-CIAFOILYSA-N 0 0 403.402 3.379 50 30 HGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1 ZINC000004814619 559077302 /nfs/dbraw/zinc/07/73/02/559077302.db2.gz KMHFHCLATPKIDG-UHFFFAOYSA-N 0 0 400.435 3.101 50 30 HGEARN C=CCOc1ccc2c(c1)c(S(=O)(=O)c1ccc(C)cc1)cn2S(C)(=O)=O ZINC000143001232 559119073 /nfs/dbraw/zinc/11/90/73/559119073.db2.gz SIRFUOKJMGIYDH-UHFFFAOYSA-N 0 0 405.497 3.155 50 30 HGEARN CC(=O)c1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3cccs3)C2=O)cc1 ZINC000100079544 559124272 /nfs/dbraw/zinc/12/42/72/559124272.db2.gz KSESBVLOUUQGAQ-SJJOQSKNSA-N 0 0 414.512 3.264 50 30 HGEARN CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCCN2CCOCC2)C1 ZINC000100138874 559130378 /nfs/dbraw/zinc/13/03/78/559130378.db2.gz SAZFNWTXRWNORV-UHFFFAOYSA-N 0 0 405.539 3.130 50 30 HGEARN COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1F ZINC000100568086 559136654 /nfs/dbraw/zinc/13/66/54/559136654.db2.gz RTXZEZZDURWWBY-FZJZADEZSA-N 0 0 414.462 3.148 50 30 HGEARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1C#N ZINC000004846946 559190430 /nfs/dbraw/zinc/19/04/30/559190430.db2.gz APIODKMDWXKLGQ-UHFFFAOYSA-N 0 0 413.499 3.059 50 30 HGEARN Cc1c(Cl)cccc1NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N ZINC000004987734 559223374 /nfs/dbraw/zinc/22/33/74/559223374.db2.gz UOPPINVIPZVARD-UHFFFAOYSA-N 0 0 406.876 3.255 50 30 HGEARN C=CCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000005055158 559237532 /nfs/dbraw/zinc/23/75/32/559237532.db2.gz JBDNOZMOZPYKLW-UVTDQMKNSA-N 0 0 400.529 3.150 50 30 HGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccc(F)c3)n1C(C)C)c2=O ZINC000005163246 559275353 /nfs/dbraw/zinc/27/53/53/559275353.db2.gz YIMYQJUBVGWKAX-NHFJDJAPSA-N 0 0 415.428 3.290 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000005266778 560554192 /nfs/dbraw/zinc/55/41/92/560554192.db2.gz PEFMNLLEEWIETR-NMQZXRHPSA-N 0 0 410.536 3.398 50 30 HGEARN COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005321898 560568317 /nfs/dbraw/zinc/56/83/17/560568317.db2.gz LSVJOVRKUPKVMV-ZEYQEJGOSA-N 0 0 422.572 3.267 50 30 HGEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100874174 560761420 /nfs/dbraw/zinc/76/14/20/560761420.db2.gz WAMLKDKQBSMUFR-KYAFNBKBSA-N 0 0 424.478 3.333 50 30 HGEARN C#CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100875106 560761565 /nfs/dbraw/zinc/76/15/65/560761565.db2.gz OBLUNWWKSAJVEK-HNENSFHCSA-N 0 0 415.452 3.224 50 30 HGEARN C#CCn1c2c(s/c1=N/C(=O)c1cccc(OC)c1OC)c(OC)ccc2OC ZINC000101034604 560766843 /nfs/dbraw/zinc/76/68/43/560766843.db2.gz AOVLNNNGFINMJW-QURGRASLSA-N 0 0 412.467 3.112 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000101073066 560770841 /nfs/dbraw/zinc/77/08/41/560770841.db2.gz OYERJDWYFULZTN-SXWSKBOKSA-N 0 0 403.188 3.067 50 30 HGEARN Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)n1-c1ccc(C)cc1 ZINC000005688430 560784041 /nfs/dbraw/zinc/78/40/41/560784041.db2.gz PQSALNLBDKAYHJ-UHFFFAOYSA-N 0 0 408.443 3.395 50 30 HGEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102374306 560810678 /nfs/dbraw/zinc/81/06/78/560810678.db2.gz CRFYCZBMCRKYEW-JBCNATCCSA-N 0 0 408.498 3.457 50 30 HGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000102612985 560818061 /nfs/dbraw/zinc/81/80/61/560818061.db2.gz OJEXABLRYPURKZ-NJOYMBDGSA-N 0 0 414.552 3.311 50 30 HGEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1 ZINC000102677249 560821017 /nfs/dbraw/zinc/82/10/17/560821017.db2.gz LZCGRWOVMFOWBR-MRXNPFEDSA-N 0 0 401.422 3.436 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102716034 560823293 /nfs/dbraw/zinc/82/32/93/560823293.db2.gz ZKKLYLPCAPQSAP-LNQCCUSDSA-N 0 0 418.515 3.060 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800536 560828466 /nfs/dbraw/zinc/82/84/66/560828466.db2.gz FSPZHJTZIKJIHD-VCJOYTQFSA-N 0 0 408.410 3.196 50 30 HGEARN C=CCN(C(=S)NCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000102846308 560829921 /nfs/dbraw/zinc/82/99/21/560829921.db2.gz NCLVKLIOAHVROZ-HXUWFJFHSA-N 0 0 407.539 3.444 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102868362 560832670 /nfs/dbraw/zinc/83/26/70/560832670.db2.gz PPARZWJJTZCXKU-ISYIFQNYSA-N 0 0 408.410 3.196 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102878693 560833518 /nfs/dbraw/zinc/83/35/18/560833518.db2.gz VNKZBENTLJZTIX-WOOAAIBNSA-N 0 0 410.426 3.361 50 30 HGEARN N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nnnn1C1CC1)CCCC2 ZINC000024570272 560851377 /nfs/dbraw/zinc/85/13/77/560851377.db2.gz MRJDLIVQKJRQOI-UHFFFAOYSA-N 0 0 419.514 3.280 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1 ZINC000015019519 560852150 /nfs/dbraw/zinc/85/21/50/560852150.db2.gz AWROYUZTVVLROC-NSHDSACASA-N 0 0 401.521 3.059 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@@H]2CCCO2)c1 ZINC000046131234 568429421 /nfs/dbraw/zinc/42/94/21/568429421.db2.gz WSIUCGTUVNTCSM-FQEVSTJZSA-N 0 0 409.486 3.467 50 30 HGEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1)NCCN1CCOCC1 ZINC000046133571 568429788 /nfs/dbraw/zinc/42/97/88/568429788.db2.gz ILNDDMKMYDNCKE-UHFFFAOYSA-N 0 0 400.910 3.179 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2CC)cc1 ZINC000046134448 568429832 /nfs/dbraw/zinc/42/98/32/568429832.db2.gz ASJLDQBOHXCCBN-UHFFFAOYSA-N 0 0 408.546 3.342 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@H]2CCCO2)cc1OC ZINC000046132367 568430184 /nfs/dbraw/zinc/43/01/84/568430184.db2.gz MPYWTIKXVWMZCQ-QGZVFWFLSA-N 0 0 401.438 3.220 50 30 HGEARN CC(C)c1cccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)c1 ZINC000046140730 568430234 /nfs/dbraw/zinc/43/02/34/568430234.db2.gz MHRITCWJWSWZJT-UHFFFAOYSA-N 0 0 412.509 3.479 50 30 HGEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046132627 568430305 /nfs/dbraw/zinc/43/03/05/568430305.db2.gz YGXLSWWAJQSAFU-LJQANCHMSA-N 0 0 409.486 3.397 50 30 HGEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc2c(c1)OCO2 ZINC000048264770 568433783 /nfs/dbraw/zinc/43/37/83/568433783.db2.gz DZFXGJDZNJKLBJ-UHFFFAOYSA-N 0 0 421.482 3.229 50 30 HGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1OC ZINC000006719740 568458046 /nfs/dbraw/zinc/45/80/46/568458046.db2.gz BCIYTTAEJOHCTK-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)NCc3cc4c(cc3OCC)C[C@@H](C)O4)cc2C1=O ZINC000008271977 568494180 /nfs/dbraw/zinc/49/41/80/568494180.db2.gz JUHNCKWKHCCAPW-CQSZACIVSA-N 0 0 420.465 3.121 50 30 HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccccc1F ZINC000020309155 568598176 /nfs/dbraw/zinc/59/81/76/568598176.db2.gz DURKYYMSUNESTG-SFHVURJKSA-N 0 0 418.852 3.325 50 30 HGEARN N#Cc1cccnc1N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000095500310 568635077 /nfs/dbraw/zinc/63/50/77/568635077.db2.gz IXWSRNHREAEYOR-UHFFFAOYSA-N 0 0 403.530 3.299 50 30 HGEARN O=C1/C(=C/c2ccc3c(c2)CCO3)CS(=O)(=O)C/C1=C\c1ccc2c(c1)CCO2 ZINC000096055508 568687322 /nfs/dbraw/zinc/68/73/22/568687322.db2.gz CANPMUJTNMTYEZ-AYKLPDECSA-N 0 0 408.475 3.021 50 30 HGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1cccnc1 ZINC000012421184 568720110 /nfs/dbraw/zinc/72/01/10/568720110.db2.gz RHHDVHFKADZIMN-UHFFFAOYSA-N 0 0 409.471 3.005 50 30 HGEARN COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N ZINC000012421275 568720971 /nfs/dbraw/zinc/72/09/71/568720971.db2.gz KMPWKDAPFPRTCB-HNNXBMFYSA-N 0 0 418.519 3.082 50 30 HGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005799892 568735338 /nfs/dbraw/zinc/73/53/38/568735338.db2.gz DZVSJHHTXBIVMQ-GHNGSUTGSA-N 0 0 402.853 3.462 50 30 HGEARN Cc1ccc(S(=O)(=O)N2C3=C(C(=O)c4ccccc4C3=O)N3C=C(C)C=C[C@@H]32)cc1 ZINC000096343667 568737175 /nfs/dbraw/zinc/73/71/75/568737175.db2.gz XOEDTYIFYRLVAC-IBGZPJMESA-N 0 0 418.474 3.392 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC(c3nc(CCNC(=O)C4CCC4)cs3)CC2)cc1 ZINC000096372978 568740440 /nfs/dbraw/zinc/74/04/40/568740440.db2.gz BYJUNWSETJIURS-UHFFFAOYSA-N 0 0 422.554 3.493 50 30 HGEARN CCOc1ccc2nc(SCC(=O)Nc3ccccc3C(N)=O)c(C#N)cc2c1 ZINC000000907344 568749749 /nfs/dbraw/zinc/74/97/49/568749749.db2.gz BWASWLNUAYVYDS-UHFFFAOYSA-N 0 0 406.467 3.335 50 30 HGEARN CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3c1ccc(C)cc1 ZINC000025247279 568760711 /nfs/dbraw/zinc/76/07/11/568760711.db2.gz AEPKEEPPXBNOKL-UHFFFAOYSA-N 0 0 401.474 3.041 50 30 HGEARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000001070718 568765246 /nfs/dbraw/zinc/76/52/46/568765246.db2.gz KORNIBIXCGUGDU-UHFFFAOYSA-N 0 0 424.280 3.313 50 30 HGEARN COc1cc(C=NN2C(=O)CSC2=S)ccc1OC(=O)c1ccc(F)cc1 ZINC000001156724 568775112 /nfs/dbraw/zinc/77/51/12/568775112.db2.gz KEFIDRSOHODSSW-AWQFTUOYSA-N 0 0 404.444 3.248 50 30 HGEARN C[C@@H](c1ccccc1)n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O ZINC000002619751 568787002 /nfs/dbraw/zinc/78/70/02/568787002.db2.gz VWQPJNMNOYBHLJ-INIZCTEOSA-N 0 0 406.511 3.470 50 30 HGEARN COc1ccc(-c2cc(C(=O)OCC(=O)N(C)CCC#N)c3ccccc3n2)cc1 ZINC000002630894 568790749 /nfs/dbraw/zinc/79/07/49/568790749.db2.gz HJWYUGRNURFBFV-UHFFFAOYSA-N 0 0 403.438 3.439 50 30 HGEARN N#Cc1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)cc1 ZINC000002635597 568791980 /nfs/dbraw/zinc/79/19/80/568791980.db2.gz BSWIELMWJOTPJP-UHFFFAOYSA-N 0 0 424.416 3.053 50 30 HGEARN COC1=CC(=O)[C@]2(C)CC=CC[C@H]2[C@H]1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000257356588 568818113 /nfs/dbraw/zinc/81/81/13/568818113.db2.gz JCPAETBFOQLXNO-CACNVAKVSA-N 0 0 422.543 3.182 50 30 HGEARN C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1 ZINC000005970697 568833232 /nfs/dbraw/zinc/83/32/32/568833232.db2.gz KAPPFMVJHTZFLT-INIZCTEOSA-N 0 0 420.469 3.373 50 30 HGEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)cc(I)c2O)C1=O ZINC000012468366 568838264 /nfs/dbraw/zinc/83/82/64/568838264.db2.gz QNROXIXOILQMGQ-YHYXMXQVSA-N 0 0 419.627 3.320 50 30 HGEARN CC(=O)c1ccc(OCCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000025637697 568867047 /nfs/dbraw/zinc/86/70/47/568867047.db2.gz LEVIPCNEDJNYNB-UHFFFAOYSA-N 0 0 405.498 3.264 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1 ZINC000003284965 568872393 /nfs/dbraw/zinc/87/23/93/568872393.db2.gz QHCMYYJIRQYZGY-UHFFFAOYSA-N 0 0 420.469 3.325 50 30 HGEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1OC ZINC000012637021 568883727 /nfs/dbraw/zinc/88/37/27/568883727.db2.gz BPOLWCMPCFZSEI-NDENLUEZSA-N 0 0 411.410 3.151 50 30 biogenic HGEARN N#CCSc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1N ZINC000003379016 568892090 /nfs/dbraw/zinc/89/20/90/568892090.db2.gz UFGJMRRQBMWXGH-UHFFFAOYSA-N 0 0 402.549 3.386 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3c(C)[nH]c4ccccc43)cc2C1=O ZINC000003569128 568916280 /nfs/dbraw/zinc/91/62/80/568916280.db2.gz DNKKMBDDUSAGIP-UHFFFAOYSA-N 0 0 402.406 3.298 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1 ZINC000003601124 568919229 /nfs/dbraw/zinc/91/92/29/568919229.db2.gz MVMHTOGWMUWRON-HSZRJFAPSA-N 0 0 407.470 3.174 50 30 HGEARN CCc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)cc1 ZINC000046140738 568931271 /nfs/dbraw/zinc/93/12/71/568931271.db2.gz GMDSXDYLOXLPQP-UHFFFAOYSA-N 0 0 408.546 3.396 50 30 HGEARN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)cc1OC ZINC000004041935 568935967 /nfs/dbraw/zinc/93/59/67/568935967.db2.gz KLOOXPPTOMERNB-SOFGYWHQSA-N 0 0 413.470 3.296 50 30 biogenic HGEARN COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)NCC2 ZINC000004090502 568942017 /nfs/dbraw/zinc/94/20/17/568942017.db2.gz XLDFRTCLDGLZMG-QNCNLXEUSA-N 0 0 408.498 3.214 50 30 biogenic HGEARN Cc1ccc(N(CCC#N)C(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1 ZINC000012778139 568955976 /nfs/dbraw/zinc/95/59/76/568955976.db2.gz CVNGJEYWHVTCKT-UHFFFAOYSA-N 0 0 420.561 3.286 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(OC)c1 ZINC000014943958 568957581 /nfs/dbraw/zinc/95/75/81/568957581.db2.gz GAHULNJWPSALHB-PWHSHALESA-N 0 0 419.477 3.489 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 ZINC000004419102 568963732 /nfs/dbraw/zinc/96/37/32/568963732.db2.gz IXGLOLDQISFILL-KRWDZBQOSA-N 0 0 421.497 3.381 50 30 HGEARN C=CCC(O)(CC=C)[C@@H](CCSC)NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004691557 568963890 /nfs/dbraw/zinc/96/38/90/568963890.db2.gz JVGCSTMBPROMBA-MRXNPFEDSA-N 0 0 423.560 3.204 50 30 HGEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCC)cc1)S(C)(=O)=O ZINC000005050694 568964782 /nfs/dbraw/zinc/96/47/82/568964782.db2.gz NINVRULGVGDZPW-UHFFFAOYSA-N 0 0 415.515 3.031 50 30 HGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@H]1CCCN1c1nc(C)c2cc(OC)ccc2n1 ZINC000104325870 568969159 /nfs/dbraw/zinc/96/91/59/568969159.db2.gz HJEAZVOAINABIR-DYESRHJHSA-N 0 0 424.545 3.304 50 30 HGEARN C=CCOC(=O)c1sc(NC(=O)CN2CCC[C@H](C)C2)c(C(=O)OCC)c1C ZINC000006049399 568983771 /nfs/dbraw/zinc/98/37/71/568983771.db2.gz DICRCIZQCNEXPZ-ZDUSSCGKSA-N 0 0 408.520 3.246 50 30 HGEARN C#CCN(Cc1ccco1)C(=O)CC[C@@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 ZINC000011841891 568992483 /nfs/dbraw/zinc/99/24/83/568992483.db2.gz APQICSRRXOKYIB-HSZRJFAPSA-N 0 0 412.461 3.061 50 30 HGEARN Cc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3ccccc3c2=O)nc1 ZINC000006107301 569003219 /nfs/dbraw/zinc/00/32/19/569003219.db2.gz FZHBHRIPMYHDIG-UHFFFAOYSA-N 0 0 419.510 3.134 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1 ZINC000067206032 569003396 /nfs/dbraw/zinc/00/33/96/569003396.db2.gz LJMNSAMOTKOALU-UHFFFAOYSA-N 0 0 402.410 3.357 50 30 HGEARN C=CCN(CC=C)C(=O)c1cc(-c2ccc(OC)c(OC)c2)cc(-n2cnnn2)c1 ZINC000014965732 569004251 /nfs/dbraw/zinc/00/42/51/569004251.db2.gz YBZCVFRIFGCOKP-UHFFFAOYSA-N 0 0 405.458 3.161 50 30 HGEARN C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)C(=O)NC1=S ZINC000015013120 569004372 /nfs/dbraw/zinc/00/43/72/569004372.db2.gz BCBVDFOKOLQXBE-SFQUDFHCSA-N 0 0 408.479 3.087 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccncc1 ZINC000002409273 569007452 /nfs/dbraw/zinc/00/74/52/569007452.db2.gz ZKNQHCQUZXJPNM-UHFFFAOYSA-N 0 0 409.471 3.044 50 30 HGEARN C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002454492 569007456 /nfs/dbraw/zinc/00/74/56/569007456.db2.gz HEFPXKPNDMLTAW-UHFFFAOYSA-N 0 0 416.547 3.200 50 30 HGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000006166675 569016109 /nfs/dbraw/zinc/01/61/09/569016109.db2.gz LPNODYFJFWBEKO-HIPMGEKLSA-N 0 0 414.410 3.269 50 30 biogenic HGEARN C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1 ZINC000006177805 569017570 /nfs/dbraw/zinc/01/75/70/569017570.db2.gz STYXQLAQCYBRMB-UHFFFAOYSA-N 0 0 409.305 3.474 50 30 HGEARN C=CCN1C(=O)[C@@](NC(=O)c2ccccc2)(C(F)(F)F)N=C1Cc1ccccc1 ZINC000020070512 569018638 /nfs/dbraw/zinc/01/86/38/569018638.db2.gz SCKLYWYFTFKBSY-HXUWFJFHSA-N 0 0 401.388 3.344 50 30 HGEARN N#Cc1c(COC(=O)CNC(=O)c2ccc(Br)cc2)cn2ccccc12 ZINC000012881524 569018882 /nfs/dbraw/zinc/01/88/82/569018882.db2.gz TWJWGEWTMIJXPF-UHFFFAOYSA-N 0 0 412.243 3.047 50 30 HGEARN COc1cc(C#N)cc(I)c1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000016195107 569029719 /nfs/dbraw/zinc/02/97/19/569029719.db2.gz BUTSWZRZPLCVAO-UHFFFAOYSA-N 0 0 424.150 3.299 50 30 HGEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)COc3cccc(C(F)(F)F)c3)C2)c1 ZINC000575613463 569032619 /nfs/dbraw/zinc/03/26/19/569032619.db2.gz QUMOWMDVFSIHNR-QGZVFWFLSA-N 0 0 405.376 3.421 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(Br)cc1 ZINC000012982752 569047340 /nfs/dbraw/zinc/04/73/40/569047340.db2.gz PEHVMVNNUFUPJY-UHFFFAOYSA-N 0 0 422.304 3.172 50 30 HGEARN CNC(=O)[C@@H]1CC(=O)N(CCCc2ccccc2)C(=Nc2ccc(OC)cc2)S1 ZINC000252623787 569051350 /nfs/dbraw/zinc/05/13/50/569051350.db2.gz OZEHMYJUTMNORR-IBGZPJMESA-N 0 0 411.527 3.396 50 30 HGEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000006441534 569052823 /nfs/dbraw/zinc/05/28/23/569052823.db2.gz VWOQQKLWTHIANP-UHFFFAOYSA-N 0 0 401.517 3.251 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1 ZINC000006498913 569061462 /nfs/dbraw/zinc/06/14/62/569061462.db2.gz URTOGTLCYVIIDU-HXUWFJFHSA-N 0 0 410.470 3.484 50 30 HGEARN C=CCn1c(C)cc(C(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)c1C ZINC000016695667 569070783 /nfs/dbraw/zinc/07/07/83/569070783.db2.gz ZVEMBXWJWAGDGE-UHFFFAOYSA-N 0 0 424.497 3.186 50 30 HGEARN CCOC(=O)CSc1nc(SCC(=O)OCC)c(C#N)c(-c2ccccc2)n1 ZINC000002051011 569072163 /nfs/dbraw/zinc/07/21/63/569072163.db2.gz OLQATCDQYPXYTA-UHFFFAOYSA-N 0 0 417.512 3.326 50 30 HGEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc2c(c1)OCO2 ZINC000006678048 569087354 /nfs/dbraw/zinc/08/73/54/569087354.db2.gz NKOHPNBOGAXSOB-UHFFFAOYSA-N 0 0 400.504 3.401 50 30 HGEARN CCC(=O)N1CCS[C@]12c1cc(OC)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167580 569103359 /nfs/dbraw/zinc/10/33/59/569103359.db2.gz ASMQFCGXCGFGPD-QFIPXVFZSA-N 0 0 407.495 3.252 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000006841013 569151767 /nfs/dbraw/zinc/15/17/67/569151767.db2.gz YBQHQOSBKJAIOE-UHFFFAOYSA-N 0 0 401.831 3.051 50 30 HGEARN N#Cc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1 ZINC000065209368 569195576 /nfs/dbraw/zinc/19/55/76/569195576.db2.gz HQSIZZBMLJHRRI-LJQANCHMSA-N 0 0 419.510 3.208 50 30 HGEARN C[C@H]1CN(Cc2ccccn2)CCN1C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000170597684 569242282 /nfs/dbraw/zinc/24/22/82/569242282.db2.gz GFCOXSXOJXXWEK-SFHVURJKSA-N 0 0 416.481 3.472 50 30 HGEARN Cc1cc(C)n(-c2ccccc2CNC(=O)C2CCN(c3oc(C)nc3C#N)CC2)n1 ZINC000170608067 569245228 /nfs/dbraw/zinc/24/52/28/569245228.db2.gz NOYNDDLIQOHFIZ-UHFFFAOYSA-N 0 0 418.501 3.190 50 30 HGEARN CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(C)nn(-c3ccccc3)c2N)c1 ZINC000252429273 569285283 /nfs/dbraw/zinc/28/52/83/569285283.db2.gz KXGBIURSCOQIKG-UHFFFAOYSA-N 0 0 412.519 3.358 50 30 HGEARN CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N ZINC000002190328 569293695 /nfs/dbraw/zinc/29/36/95/569293695.db2.gz ORLBHKOZQGSSJY-UHFFFAOYSA-N 0 0 400.595 3.028 50 30 HGEARN CO[C@@](F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F ZINC000002191419 569293719 /nfs/dbraw/zinc/29/37/19/569293719.db2.gz UKEKDXCEMCJARX-HNNXBMFYSA-N 0 0 407.389 3.367 50 30 HGEARN COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1OC ZINC000252623029 569308091 /nfs/dbraw/zinc/30/80/91/569308091.db2.gz OILQDIVGDGBIQM-UHFFFAOYSA-N 0 0 407.478 3.013 50 30 HGEARN O=C(N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1ccccc1 ZINC000252623523 569308321 /nfs/dbraw/zinc/30/83/21/569308321.db2.gz OTHUZLVICFOTBO-HOTGVXAUSA-N 0 0 406.916 3.255 50 30 HGEARN CNC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C(=Nc2ccc(OC)cc2)S1 ZINC000252637182 569317382 /nfs/dbraw/zinc/31/73/82/569317382.db2.gz XPVKUYHLLWCEKA-QGZVFWFLSA-N 0 0 401.463 3.102 50 30 HGEARN COc1cc(C=NN2C(=S)N=NC2C2CCCCC2)cc(OC)c1OC(C)=O ZINC000253616948 569318504 /nfs/dbraw/zinc/31/85/04/569318504.db2.gz BVNZEKFKVKFNIJ-UHFFFAOYSA-N 0 0 404.492 3.439 50 30 HGEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252642483 569318775 /nfs/dbraw/zinc/31/87/75/569318775.db2.gz ZLZVHEXREAPOTQ-KRWDZBQOSA-N 0 0 411.483 3.453 50 30 HGEARN CCOC(=O)C(=CNc1nc(N)c(F)cc1F)C(=O)c1cc(F)c(F)cc1F ZINC000137993046 569363593 /nfs/dbraw/zinc/36/35/93/569363593.db2.gz WOQRWRDXXOZQMA-VURMDHGXSA-N 0 0 401.291 3.101 50 30 HGEARN C#CC[C@]1(C(=O)NC[C@@H](C[C@@H](C)O)c2ccccc2)CCCN1C(=O)OC(C)(C)C ZINC000253430621 569368778 /nfs/dbraw/zinc/36/87/78/569368778.db2.gz FLIYIRXSOVHLGU-DRMXPCRNSA-N 0 0 414.546 3.450 50 30 HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002311501 569373857 /nfs/dbraw/zinc/37/38/57/569373857.db2.gz LTCOMTGYQFEDFA-INIZCTEOSA-N 0 0 405.878 3.457 50 30 HGEARN C=C(C)n1c2ccccc2n(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1=O ZINC000002346768 569379282 /nfs/dbraw/zinc/37/92/82/569379282.db2.gz JIZYWPHDMULGLT-UHFFFAOYSA-N 0 0 404.316 3.226 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1F ZINC000002418644 569397666 /nfs/dbraw/zinc/39/76/66/569397666.db2.gz CAAVZHYWCQLNCT-NHFJDJAPSA-N 0 0 415.428 3.120 50 30 HGEARN Cc1c(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)nnn1-c1cccc2cnccc21 ZINC000328591811 569415172 /nfs/dbraw/zinc/41/51/72/569415172.db2.gz NYUIPCPBBBCVBS-OAHLLOKOSA-N 0 0 418.423 3.455 50 30 HGEARN C[C@@H](C(=O)Nc1ncc(Br)c(Cl)c1Br)S(C)(=O)=O ZINC000328594856 569415951 /nfs/dbraw/zinc/41/59/51/569415951.db2.gz DMVGSSIAMNUHFH-BYPYZUCNSA-N 0 0 420.510 3.281 50 30 HGEARN C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)Nc1ccc(OCC#N)cc1 ZINC000079021090 569424314 /nfs/dbraw/zinc/42/43/14/569424314.db2.gz BZERVBHQKXLMLK-RHSMWYFYSA-N 0 0 418.494 3.471 50 30 HGEARN N#Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 ZINC000008725948 571108241 /nfs/dbraw/zinc/10/82/41/571108241.db2.gz NDJZWBITNCTIJC-UHFFFAOYSA-N 0 0 412.515 3.174 50 30 HGEARN N#Cc1cccc(NC(=O)CS(=O)(=O)Cc2coc(-c3ccc(Cl)cc3)n2)c1 ZINC000040070251 571151463 /nfs/dbraw/zinc/15/14/63/571151463.db2.gz RJWBHRCIOBMHEV-UHFFFAOYSA-N 0 0 415.858 3.420 50 30 HGEARN C[C@H]1C[C@@H](N(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)CC(C)(C)C1 ZINC000040070980 571151756 /nfs/dbraw/zinc/15/17/56/571151756.db2.gz WUHATBATFJNQSJ-QFBILLFUSA-N 0 0 417.575 3.385 50 30 HGEARN C[C@H]1C[C@H](N(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)CC(C)(C)C1 ZINC000040070978 571151765 /nfs/dbraw/zinc/15/17/65/571151765.db2.gz WUHATBATFJNQSJ-LPHOPBHVSA-N 0 0 417.575 3.385 50 30 HGEARN C[C@@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000040116707 571174202 /nfs/dbraw/zinc/17/42/02/571174202.db2.gz SOMKVDLWFLUTEO-IBGZPJMESA-N 0 0 403.360 3.423 50 30 HGEARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2C#N)c1 ZINC000009119832 571225143 /nfs/dbraw/zinc/22/51/43/571225143.db2.gz ZLAWCRVVCUWJDZ-UHFFFAOYSA-N 0 0 421.906 3.260 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1 ZINC000009245579 571241479 /nfs/dbraw/zinc/24/14/79/571241479.db2.gz IFQYRIOMULLMDF-HXUWFJFHSA-N 0 0 410.470 3.485 50 30 HGEARN Cc1ccc(-c2cc(C(=O)NCCCc3[nH]nc(N)c3C#N)c3ccccc3n2)o1 ZINC000009378144 571253365 /nfs/dbraw/zinc/25/33/65/571253365.db2.gz AWBYEOCRYCUOBR-UHFFFAOYSA-N 0 0 400.442 3.343 50 30 HGEARN CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CC#N)S(=O)(=O)c2ccccc21 ZINC000009418468 571256410 /nfs/dbraw/zinc/25/64/10/571256410.db2.gz KKOFUCMSYIUDLZ-UHFFFAOYSA-N 0 0 424.478 3.499 50 30 HGEARN C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21 ZINC000027572135 518344755 /nfs/dbraw/zinc/34/47/55/518344755.db2.gz QNPZNHMIAWEMKC-DEDYPNTBSA-N 0 0 412.449 3.114 50 30 HGEARN C=C(C)CN(CC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 ZINC000008231827 518594047 /nfs/dbraw/zinc/59/40/47/518594047.db2.gz QTANDRHGEXRZSL-UHFFFAOYSA-N 0 0 407.492 3.279 50 30 HGEARN C=C(C)CN(CC)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 ZINC000012975401 518599937 /nfs/dbraw/zinc/59/99/37/518599937.db2.gz IETAALXBWOYITN-UHFFFAOYSA-N 0 0 402.303 3.126 50 30 HGEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C(=O)c1ccc(F)cc1 ZINC000036000605 518760393 /nfs/dbraw/zinc/76/03/93/518760393.db2.gz WHGXWPCQFMTXLO-UHFFFAOYSA-N 0 0 400.450 3.469 50 30 HGEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1 ZINC000023142471 518820517 /nfs/dbraw/zinc/82/05/17/518820517.db2.gz NHDKVNCRUDDUFZ-UHFFFAOYSA-N 0 0 417.878 3.092 50 30 HGEARN C=CCN1C(=O)C(=Cc2cc(Br)c(O)c(OCC)c2)C(=O)NC1=S ZINC000033926133 518823437 /nfs/dbraw/zinc/82/34/37/518823437.db2.gz JVCCBYLZIOGPFE-UXBLZVDNSA-N 0 0 411.277 3.206 50 30 HGEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21 ZINC000032070011 518844420 /nfs/dbraw/zinc/84/44/20/518844420.db2.gz GDRLDQPOJLIBNY-DEOSSOPVSA-N 0 0 414.465 3.350 50 30 HGEARN C=CCN1C(=O)[C@@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020647924 518844640 /nfs/dbraw/zinc/84/46/40/518844640.db2.gz YCPRKXOPCHHSQC-HXUWFJFHSA-N 0 0 417.387 3.159 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)cc2C1=O ZINC000008055081 518848790 /nfs/dbraw/zinc/84/87/90/518848790.db2.gz GVMUGVXXXSXRGM-UHFFFAOYSA-N 0 0 419.481 3.105 50 30 HGEARN C=CCN1CCN(C(=O)c2csc(NC(=O)c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000040355586 518866062 /nfs/dbraw/zinc/86/60/62/518866062.db2.gz KERVMJQOSMEWCP-UHFFFAOYSA-N 0 0 424.448 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C=CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccccc2C)c1=O ZINC000037559107 519156461 /nfs/dbraw/zinc/15/64/61/519156461.db2.gz WIFDORCQJRRQHJ-UHFFFAOYSA-N 0 0 408.408 3.170 50 30 HGEARN C=CCn1c(=O)c2cccnc2nc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000031615252 519162779 /nfs/dbraw/zinc/16/27/79/519162779.db2.gz AZRNQCFEVNERQN-UHFFFAOYSA-N 0 0 400.891 3.039 50 30 HGEARN C=CCn1c(C(=O)NCc2ccc(F)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561474 519165113 /nfs/dbraw/zinc/16/51/13/519165113.db2.gz MHQQCSRRYUFWPJ-UHFFFAOYSA-N 0 0 415.490 3.147 50 30 HGEARN C=CCn1c(C(=O)NCc2cccs2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031360 519167463 /nfs/dbraw/zinc/16/74/63/519167463.db2.gz XRRIGVPCMJBLBJ-UHFFFAOYSA-N 0 0 403.529 3.069 50 30 HGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CCc2nc(CCC)no2)nc1C ZINC000023098850 519197671 /nfs/dbraw/zinc/19/76/71/519197671.db2.gz NDRSPWCNTSNHJD-UHFFFAOYSA-N 0 0 419.536 3.092 50 30 HGEARN C=CCn1c(SCC(=O)N[C@@H](C)CC)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320169 519209849 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CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O ZINC000008214459 557776026 /nfs/dbraw/zinc/77/60/26/557776026.db2.gz IYFATESGLOUGBX-YVNJGZBMSA-N 0 0 402.572 3.492 50 30 in-man HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000009413170 557841712 /nfs/dbraw/zinc/84/17/12/557841712.db2.gz MPIPCOUNYCBNBQ-MJGOQNOKSA-N 0 0 408.410 3.352 50 30 HGEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000004328409 558260316 /nfs/dbraw/zinc/26/03/16/558260316.db2.gz ZWLAGTCIKKTZFU-GOSISDBHSA-N 0 0 401.470 3.162 50 30 HGEARN Cc1cccc(CN=Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1 ZINC000011726230 558272250 /nfs/dbraw/zinc/27/22/50/558272250.db2.gz HSKAZIJJKRAJAV-KOEQRZSOSA-N 0 0 418.501 3.084 50 30 investigational HGEARN Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1 ZINC000019857978 558297018 /nfs/dbraw/zinc/29/70/18/558297018.db2.gz XWNRVNNTXKPRLD-LJQANCHMSA-N 0 0 411.527 3.242 50 30 HGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccco1 ZINC000020309236 558354839 /nfs/dbraw/zinc/35/48/39/558354839.db2.gz AWODWEVRYCHZFM-KRWDZBQOSA-N 0 0 404.850 3.169 50 30 HGEARN CSc1ccc([C@H]2[C@@H]3C[N@@H+](C(C)C)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)cc1 ZINC000020477652 558374481 /nfs/dbraw/zinc/37/44/81/558374481.db2.gz IZLBXAAKRKARIU-MJGOQNOKSA-N 0 0 408.527 3.103 50 30 HGEARN COc1ccc(C(=N)NOC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1OC ZINC000012381049 558393297 /nfs/dbraw/zinc/39/32/97/558393297.db2.gz MVWDTYJAXZZQPJ-NSHDSACASA-N 0 0 423.263 3.097 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(F)c1 ZINC000013482886 558534458 /nfs/dbraw/zinc/53/44/58/558534458.db2.gz JHGUVNYGDVKRSI-KHDYIWLOSA-N 0 0 415.461 3.390 50 30 HGEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 ZINC000013483323 558534615 /nfs/dbraw/zinc/53/46/15/558534615.db2.gz NRJXBYNNCBGZQJ-OWDMVUQNSA-N 0 0 409.438 3.360 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1 ZINC000013592677 558546376 /nfs/dbraw/zinc/54/63/76/558546376.db2.gz NSCYQMJMULWTQX-LVRDERPCSA-N 0 0 424.906 3.394 50 30 HGEARN C=CCN(CC=C)C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000004435378 558558386 /nfs/dbraw/zinc/55/83/86/558558386.db2.gz HYJMDWDPLLOXCV-GOSISDBHSA-N 0 0 415.833 3.035 50 30 HGEARN COc1ccc(C(=N)NOC(=O)COc2ccc(C)cc2Br)cc1OC ZINC000013801285 558594756 /nfs/dbraw/zinc/59/47/56/558594756.db2.gz GJPHNGVKCQEVOJ-UHFFFAOYSA-N 0 0 423.263 3.017 50 30 HGEARN C#CCNC(=O)c1ccc(NCC2(c3cc(Cl)ccc3OC)CCOCC2)nc1 ZINC000072281434 558706166 /nfs/dbraw/zinc/70/61/66/558706166.db2.gz WUIZNHSMNHLHAI-UHFFFAOYSA-N 0 0 413.905 3.267 50 30 HGEARN COc1cc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc(OC)c1OC ZINC000004554541 558722461 /nfs/dbraw/zinc/72/24/61/558722461.db2.gz DGWZESWSAGPVST-UHFFFAOYSA-N 0 0 405.501 3.389 50 30 HGEARN COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000016046750 558770557 /nfs/dbraw/zinc/77/05/57/558770557.db2.gz UCHGXWDPZLKNEC-IBGZPJMESA-N 0 0 414.303 3.480 50 30 HGEARN C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC(NC(=O)c2ccccc2)CC1 ZINC000011101584 558781928 /nfs/dbraw/zinc/78/19/28/558781928.db2.gz MDQFPCLBFOUUKX-HNNXBMFYSA-N 0 0 410.905 3.433 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(C(F)(F)F)cc1 ZINC000034873169 558786365 /nfs/dbraw/zinc/78/63/65/558786365.db2.gz GWSYBJIFSBHZIL-UHFFFAOYSA-N 0 0 411.405 3.428 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000016737194 558802844 /nfs/dbraw/zinc/80/28/44/558802844.db2.gz SQFHONBJYUXZDZ-HXUWFJFHSA-N 0 0 411.454 3.055 50 30 HGEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc(Br)c1O ZINC000017016056 558811862 /nfs/dbraw/zinc/81/18/62/558811862.db2.gz UPTQPZOMWNXZDI-HNNXBMFYSA-N 0 0 419.279 3.413 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 ZINC000017057217 558813393 /nfs/dbraw/zinc/81/33/93/558813393.db2.gz LIWVIRLGSYZCBH-FQEVSTJZSA-N 0 0 402.454 3.255 50 30 HGEARN C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)C(F)(F)F)c1 ZINC000017082622 558814800 /nfs/dbraw/zinc/81/48/00/558814800.db2.gz JVHLVPIENGOUFS-YVNNLAQVSA-N 0 0 403.357 3.029 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1 ZINC000017090271 558819004 /nfs/dbraw/zinc/81/90/04/558819004.db2.gz RVGWJOXGNATDKJ-KHDYIWLOSA-N 0 0 415.461 3.390 50 30 HGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000018043475 558830039 /nfs/dbraw/zinc/83/00/39/558830039.db2.gz MGJLKGHTFNSXNB-QGZVFWFLSA-N 0 0 416.271 3.328 50 30 HGEARN COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccccc3)S2)cc1F ZINC000004673034 558885012 /nfs/dbraw/zinc/88/50/12/558885012.db2.gz HFSZZDFAKURFPG-FQIOEHTJSA-N 0 0 414.462 3.175 50 30 HGEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cc(Cl)ccc1Cl ZINC000004675324 558886930 /nfs/dbraw/zinc/88/69/30/558886930.db2.gz CSTOABMRMXGAOM-UHFFFAOYSA-N 0 0 412.298 3.464 50 30 HGEARN Cn1nc(Br)c2c1ncn(Cc1ccc(-c3ccccc3C#N)cc1)c2=O ZINC000060361810 558887832 /nfs/dbraw/zinc/88/78/32/558887832.db2.gz SWVHBZSPTJNECF-UHFFFAOYSA-N 0 0 420.270 3.479 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1 ZINC000033169436 558902728 /nfs/dbraw/zinc/90/27/28/558902728.db2.gz IIMWLFMKZAYLJG-UHFFFAOYSA-N 0 0 412.446 3.316 50 30 HGEARN Cc1nc(-c2ccc3c(c2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)n3C(C)C)no1 ZINC000033175569 558904968 /nfs/dbraw/zinc/90/49/68/558904968.db2.gz SMCSLKRUZKXGSO-UHFFFAOYSA-N 0 0 416.441 3.253 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1 ZINC000019639214 558947743 /nfs/dbraw/zinc/94/77/43/558947743.db2.gz DTBZMXXUQYDGCJ-INIZCTEOSA-N 0 0 423.250 3.432 50 30 HGEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Cc1ccccc1F)C2 ZINC000097137782 558996582 /nfs/dbraw/zinc/99/65/82/558996582.db2.gz BXCBFQUPFDLMKA-HSZRJFAPSA-N 0 0 410.493 3.312 50 30 HGEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Cc1cccc(OC)c1)C2 ZINC000097151788 558997470 /nfs/dbraw/zinc/99/74/70/558997470.db2.gz DOWLULJTKIFYID-XMMPIXPASA-N 0 0 422.529 3.181 50 30 HGEARN Cc1ccc(C(NCCc2c[nH]c3ccccc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000016957092 559087447 /nfs/dbraw/zinc/08/74/47/559087447.db2.gz LHMVAHLVEVZPRW-DAFNUICNSA-N 0 0 416.481 3.175 50 30 HGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccc(F)cc3)C2=O)cc1 ZINC000100068126 559129346 /nfs/dbraw/zinc/12/93/46/559129346.db2.gz PSERZWBHLSCITM-UXHMZNKVSA-N 0 0 414.462 3.148 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(C)c2)cc1 ZINC000100130765 559130256 /nfs/dbraw/zinc/13/02/56/559130256.db2.gz SHFIBXQYAPCSHR-LPHOPBHVSA-N 0 0 404.466 3.479 50 30 HGEARN C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2 ZINC000023617318 559178133 /nfs/dbraw/zinc/17/81/33/559178133.db2.gz YVPQPDMFAQJSKP-PFAOJVKKSA-N 0 0 415.559 3.045 50 30 HGEARN CCc1ccccc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000005037561 559232516 /nfs/dbraw/zinc/23/25/16/559232516.db2.gz MOMDVBYWCJFNFE-YJBOKZPZSA-N 0 0 405.454 3.044 50 30 HGEARN Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000005045398 559236503 /nfs/dbraw/zinc/23/65/03/559236503.db2.gz QNSZLRKWVZJHRD-OAQYLSRUSA-N 0 0 424.497 3.115 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1 ZINC000011914452 559267581 /nfs/dbraw/zinc/26/75/81/559267581.db2.gz XBYGHCKLQRLVQB-HXUWFJFHSA-N 0 0 411.429 3.351 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1 ZINC000005205633 560539341 /nfs/dbraw/zinc/53/93/41/560539341.db2.gz NLDJFEOXFHFKQN-BZHIBMDNSA-N 0 0 424.563 3.046 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005307172 560563523 /nfs/dbraw/zinc/56/35/23/560563523.db2.gz PTIMZGIUDIRISO-XCJAOTHZSA-N 0 0 424.563 3.393 50 30 HGEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N/c1ccc2c(c1)OCO2 ZINC000061958043 560563999 /nfs/dbraw/zinc/56/39/99/560563999.db2.gz BUJWUFSOSDFSRU-QQMHEVNUSA-N 0 0 401.419 3.145 50 30 HGEARN CCCOc1ccc([C@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000005343750 560566701 /nfs/dbraw/zinc/56/67/01/560566701.db2.gz MOOMDGWLZCBIKE-INIZCTEOSA-N 0 0 400.438 3.306 50 30 HGEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000005321759 560568296 /nfs/dbraw/zinc/56/82/96/560568296.db2.gz NPESXYMXAJHCEH-IBGZPJMESA-N 0 0 412.383 3.248 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)C1CC1 ZINC000005322751 560568528 /nfs/dbraw/zinc/56/85/28/560568528.db2.gz QDFKUIGHNAKBKK-YOSPKHMWSA-N 0 0 405.328 3.005 50 30 HGEARN N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)NCc1ccccc1 ZINC000024344440 560628429 /nfs/dbraw/zinc/62/84/29/560628429.db2.gz WNVYPJQWBKUHER-UHFFFAOYSA-N 0 0 417.494 3.196 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc2c(c1)OCO2 ZINC000004736411 560736274 /nfs/dbraw/zinc/73/62/74/560736274.db2.gz IZUWCNALQIPIMK-NSHDSACASA-N 0 0 415.500 3.436 50 30 HGEARN CCOC(=O)c1c(C)oc2c1/C(=C/NCCCN1CCOCC1)C(=O)c1ccccc1-2 ZINC000100859189 560760272 /nfs/dbraw/zinc/76/02/72/560760272.db2.gz LKOZWDCWBQFSNI-CYVLTUHYSA-N 0 0 424.497 3.281 50 30 HGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc2ccccc21 ZINC000100874829 560761539 /nfs/dbraw/zinc/76/15/39/560761539.db2.gz HWCDRHMQUUTYMJ-LNVKXUELSA-N 0 0 423.519 3.431 50 30 HGEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100893870 560762142 /nfs/dbraw/zinc/76/21/42/560762142.db2.gz QCUNDOAVQLMUEV-LNVKXUELSA-N 0 0 423.881 3.384 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccccc3)C2)cc1OC ZINC000018198913 560783655 /nfs/dbraw/zinc/78/36/55/560783655.db2.gz NELNQQDXELSOAU-VFNWGFHPSA-N 0 0 417.469 3.293 50 30 HGEARN COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1O ZINC000101140840 560788432 /nfs/dbraw/zinc/78/84/32/560788432.db2.gz LCQDRCVKEYAWTC-UHFFFAOYSA-N 0 0 403.438 3.461 50 30 biogenic HGEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300575 560791261 /nfs/dbraw/zinc/79/12/61/560791261.db2.gz RBHYFNVYFYPUCN-SCQYRGFBSA-N 0 0 418.515 3.060 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374272 560810668 /nfs/dbraw/zinc/81/06/68/560810668.db2.gz ONHRAANFQUNBLA-YDJIHCHBSA-N 0 0 412.486 3.359 50 30 HGEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1 ZINC000102655983 560819107 /nfs/dbraw/zinc/81/91/07/560819107.db2.gz NLDJFEOXFHFKQN-LNQCCUSDSA-N 0 0 424.563 3.046 50 30 HGEARN COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1OC ZINC000102803054 560826440 /nfs/dbraw/zinc/82/64/40/560826440.db2.gz XVCUPLSEKKNKKH-IBOXJLQUSA-N 0 0 418.243 3.176 50 30 HGEARN Cc1c(C#N)c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N ZINC000018325133 560827850 /nfs/dbraw/zinc/82/78/50/560827850.db2.gz ONYOWVDRKPUATC-UHFFFAOYSA-N 0 0 402.277 3.209 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859940 560831303 /nfs/dbraw/zinc/83/13/03/560831303.db2.gz XTVOTMIKNNFGTC-DLBSFMOSSA-N 0 0 414.439 3.257 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000102888602 560832806 /nfs/dbraw/zinc/83/28/06/560832806.db2.gz UWZKMADUIXPFRF-NHFXJNLRSA-N 0 0 410.470 3.327 50 30 HGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102927818 560834580 /nfs/dbraw/zinc/83/45/80/560834580.db2.gz GQCRRRSZZFJXOE-MRJHHRETSA-N 0 0 423.465 3.328 50 30 HGEARN COC(=O)c1cccc(NC(=NCc2ccncc2)NC(=O)c2cccc(F)c2)c1 ZINC000045939922 568421721 /nfs/dbraw/zinc/42/17/21/568421721.db2.gz UDZHQRZDROCCKN-UHFFFAOYSA-N 0 0 406.417 3.215 50 30 HGEARN COc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@H]2CCCO2)c1 ZINC000046129616 568429140 /nfs/dbraw/zinc/42/91/40/568429140.db2.gz NGBANKOYCPYRPK-GOSISDBHSA-N 0 0 413.474 3.089 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(C)c2)cc1 ZINC000046133831 568429697 /nfs/dbraw/zinc/42/96/97/568429697.db2.gz CMYBNVSNELWVAG-UHFFFAOYSA-N 0 0 408.546 3.396 50 30 HGEARN Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)CCCC3 ZINC000000793509 568480559 /nfs/dbraw/zinc/48/05/59/568480559.db2.gz POFUPGMWNLJZJB-DNTJNYDQSA-N 0 0 412.427 3.164 50 30 HGEARN C=CCN(c1ccc(C(=O)NCCSc2ccc(C)cc2)cc1)S(C)(=O)=O ZINC000002873221 568509046 /nfs/dbraw/zinc/50/90/46/568509046.db2.gz LXZXGVCKMSJQPY-UHFFFAOYSA-N 0 0 404.557 3.469 50 30 HGEARN COc1ccc(OC)c(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)c1 ZINC000020112981 568589016 /nfs/dbraw/zinc/58/90/16/568589016.db2.gz DYKUMLUGQABQSQ-FNORWQNLSA-N 0 0 411.454 3.325 50 30 biogenic HGEARN CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020130254 568589718 /nfs/dbraw/zinc/58/97/18/568589718.db2.gz GVFRUMRIYNRHFV-OAQYLSRUSA-N 0 0 424.497 3.143 50 30 HGEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000020445018 568608256 /nfs/dbraw/zinc/60/82/56/568608256.db2.gz UISHXNVLDBBONJ-YVHOPFRJSA-N 0 0 404.916 3.127 50 30 HGEARN C=CCCO[C@H](C)C(=O)Nc1n[nH]c2ccc(NC(=O)[C@H](C)OCCC=C)cc21 ZINC000095451807 568614923 /nfs/dbraw/zinc/61/49/23/568614923.db2.gz IMESTZXSWIJOGJ-LSDHHAIUSA-N 0 0 400.479 3.402 50 30 HGEARN Cc1c2c(cc3c1OCN(CCN1CCOCC1)C3)C(=O)/C(=C/c1cccs1)O2 ZINC000095916628 568658509 /nfs/dbraw/zinc/65/85/09/568658509.db2.gz BQNCSAFUOPCXEW-UNOMPAQXSA-N 0 0 412.511 3.157 50 30 HGEARN CO[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000096005726 568682655 /nfs/dbraw/zinc/68/26/55/568682655.db2.gz JBIDEDUYYJDQAF-KBPBESRZSA-N 0 0 414.428 3.481 50 30 HGEARN COc1ccc(-c2nn(CCCC(=O)Nc3cccc(C#N)c3)c(=O)cc2OC)cc1 ZINC000096100940 568691053 /nfs/dbraw/zinc/69/10/53/568691053.db2.gz YQRXBNQQQOIPHJ-UHFFFAOYSA-N 0 0 418.453 3.218 50 30 HGEARN COCCC(=O)C1=C(C)NC(C)=C(C(=O)CCOC)C1c1cccc([N+](=O)[O-])c1 ZINC000227144205 568699581 /nfs/dbraw/zinc/69/95/81/568699581.db2.gz JHNPFMFXKTVFRH-UHFFFAOYSA-N 0 0 402.447 3.041 50 30 HGEARN COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C2CCCC2)C(C)=C1C(C)=O ZINC000012402664 568710015 /nfs/dbraw/zinc/71/00/15/568710015.db2.gz FMZMSWYUYNUUSW-FQEVSTJZSA-N 0 0 424.419 3.374 50 30 HGEARN NC(=S)N/N=C/c1ccc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000000860651 568714233 /nfs/dbraw/zinc/71/42/33/568714233.db2.gz PUQFEWGSCWHIKW-GDQCRLHRSA-N 0 0 418.522 3.402 50 30 HGEARN Cc1cc(C(=O)N2CC[C@@]3(C2)NCc2ccccc2NC3=NCc2ccccc2)[nH]n1 ZINC000097112387 568714300 /nfs/dbraw/zinc/71/43/00/568714300.db2.gz AFIYAKCAJSOLCS-DEOSSOPVSA-N 0 0 414.513 3.117 50 30 HGEARN CC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1 ZINC000012419025 568719065 /nfs/dbraw/zinc/71/90/65/568719065.db2.gz PXTRBSGCKVHTOR-UHFFFAOYSA-N 0 0 406.442 3.362 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC(c3nc(CCNC(=O)C4CC4)cs3)CC2)cc1 ZINC000096372963 568740311 /nfs/dbraw/zinc/74/03/11/568740311.db2.gz HKWXMVPGXALOES-UHFFFAOYSA-N 0 0 408.527 3.103 50 30 HGEARN Cn1c2ccccc2nc1-c1c(N)n(Cc2ccc(F)cc2)c2nc(C#N)c(C#N)nc12 ZINC000000937430 568751906 /nfs/dbraw/zinc/75/19/06/568751906.db2.gz GZRSMRFJRAULFS-UHFFFAOYSA-N 0 0 422.427 3.498 50 30 HGEARN COc1ccc(C)cc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O ZINC000002618528 568786321 /nfs/dbraw/zinc/78/63/21/568786321.db2.gz ALPGFFUAVGVHLD-UHFFFAOYSA-N 0 0 422.510 3.167 50 30 HGEARN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccccc1 ZINC000002805961 568811698 /nfs/dbraw/zinc/81/16/98/568811698.db2.gz DJCWXVZXGOYFJC-PXLXIMEGSA-N 0 0 410.451 3.227 50 30 HGEARN CO[C@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@@]1(C)[C@H](C(=O)COC(C)=O)CC[C@@H]13 ZINC000257349025 568817728 /nfs/dbraw/zinc/81/77/28/568817728.db2.gz KYCSMXZCYIJRPH-MIFDARQQSA-N 0 0 416.514 3.372 50 30 HGEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]21C ZINC000257357543 568818209 /nfs/dbraw/zinc/81/82/09/568818209.db2.gz OTBHQPRZABRZMT-PHQLMMFBSA-N 0 0 416.489 3.272 50 30 HGEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C ZINC000257359172 568818356 /nfs/dbraw/zinc/81/83/56/568818356.db2.gz YVPGZUWNVLRAKT-HUXFJSSSSA-N 0 0 402.462 3.026 50 30 HGEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000005961488 568832659 /nfs/dbraw/zinc/83/26/59/568832659.db2.gz GTUCFCOFWRJKAA-CATAHAEOSA-N 0 0 414.410 3.269 50 30 biogenic HGEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)S1 ZINC000005976224 568833440 /nfs/dbraw/zinc/83/34/40/568833440.db2.gz VGYXTIQHBLFYNZ-IUXPMGMMSA-N 0 0 408.395 3.365 50 30 HGEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1 ZINC000019137722 568852541 /nfs/dbraw/zinc/85/25/41/568852541.db2.gz ZZXDEMANUIUDPF-NRFANRHFSA-N 0 0 424.497 3.197 50 30 HGEARN CON=CNC(=O)c1cc(C(=O)[C@H](C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1 ZINC000003105499 568855654 /nfs/dbraw/zinc/85/56/54/568855654.db2.gz LALSMJIXVVRFIF-MRVPVSSYSA-N 0 0 402.760 3.388 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cn3cnc4ccccc43)sc2C1 ZINC000003293127 568874120 /nfs/dbraw/zinc/87/41/20/568874120.db2.gz ZPUMRBASRNCTJM-CYBMUJFWSA-N 0 0 408.483 3.276 50 30 HGEARN CCOCCCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc2c1=O ZINC000003302211 568876929 /nfs/dbraw/zinc/87/69/29/568876929.db2.gz RIZGFRFFPCOQAS-UHFFFAOYSA-N 0 0 422.510 3.426 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N ZINC000003442420 568904100 /nfs/dbraw/zinc/90/41/00/568904100.db2.gz BGVRTAKJQFUKCP-UHFFFAOYSA-N 0 0 406.537 3.024 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1 ZINC000003634083 568921570 /nfs/dbraw/zinc/92/15/70/568921570.db2.gz VJLDNKIRYQMOOZ-LJQANCHMSA-N 0 0 419.441 3.302 50 30 HGEARN CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001382360 568921821 /nfs/dbraw/zinc/92/18/21/568921821.db2.gz KHCIDUWGWXQCIN-MDZDMXLPSA-N 0 0 408.863 3.480 50 30 HGEARN C[C@H]1CCCN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C1 ZINC000001390298 568924423 /nfs/dbraw/zinc/92/44/23/568924423.db2.gz FBVSLHAYRATGBC-AWEZNQCLSA-N 0 0 400.906 3.487 50 30 HGEARN N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1 ZINC000053070632 568928237 /nfs/dbraw/zinc/92/82/37/568928237.db2.gz JNUGFGAVPBYSHF-UHFFFAOYSA-N 0 0 405.889 3.305 50 30 in-vivo HGEARN C=CCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000004083259 568939393 /nfs/dbraw/zinc/93/93/93/568939393.db2.gz KRFPGOCYSXMXTA-SFHVURJKSA-N 0 0 424.497 3.461 50 30 biogenic HGEARN CN([C@@H](c1nccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1C#N ZINC000015524874 568944867 /nfs/dbraw/zinc/94/48/67/568944867.db2.gz FDGRZADVKWLDED-GOSISDBHSA-N 0 0 400.891 3.355 50 30 HGEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O ZINC000004249483 568954287 /nfs/dbraw/zinc/95/42/87/568954287.db2.gz LKGYNPXLXCTCGE-ZDUSSCGKSA-N 0 0 413.909 3.222 50 30 HGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1 ZINC000004281018 568966322 /nfs/dbraw/zinc/96/63/22/568966322.db2.gz FUOJESDDMJCCBT-UHFFFAOYSA-N 0 0 413.455 3.173 50 30 HGEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290032 568986248 /nfs/dbraw/zinc/98/62/48/568986248.db2.gz QLLQYIUIEXBJJJ-UHFFFAOYSA-N 0 0 419.466 3.389 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2 ZINC000085412742 568986420 /nfs/dbraw/zinc/98/64/20/568986420.db2.gz UNIGKIFDNFRPDE-ACJLOTCBSA-N 0 0 413.451 3.234 50 30 HGEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1=O ZINC000011972266 568992663 /nfs/dbraw/zinc/99/26/63/568992663.db2.gz PLQBIRBYFYELEY-DEOSSOPVSA-N 0 0 422.529 3.226 50 30 HGEARN C=CCn1c(S[C@@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccncc1 ZINC000014076078 569001649 /nfs/dbraw/zinc/00/16/49/569001649.db2.gz FHARCQBNVYBOGU-QGZVFWFLSA-N 0 0 422.514 3.205 50 30 HGEARN C=CCn1cnnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2 ZINC000014199430 569001889 /nfs/dbraw/zinc/00/18/89/569001889.db2.gz VFJAJCAPUPBHLF-NSHDSACASA-N 0 0 406.533 3.168 50 30 HGEARN C=CCC(O)(CC=C)CNC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000014883111 569003832 /nfs/dbraw/zinc/00/38/32/569003832.db2.gz KOAHEWALTKVQDW-NRFANRHFSA-N 0 0 404.938 3.311 50 30 HGEARN Cc1[nH]c(C(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000085598104 569003860 /nfs/dbraw/zinc/00/38/60/569003860.db2.gz AMZUDHLVZOKCEX-UHFFFAOYSA-N 0 0 400.504 3.176 50 30 HGEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCC)c(=O)n3n2)cc1 ZINC000016736454 569005372 /nfs/dbraw/zinc/00/53/72/569005372.db2.gz ZZAWOUGCKRUBNC-RGEXLXHISA-N 0 0 405.479 3.329 50 30 HGEARN C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c(=O)oc21 ZINC000000714118 569005989 /nfs/dbraw/zinc/00/59/89/569005989.db2.gz FHAXAMSYZZUKMC-UHFFFAOYSA-N 0 0 402.450 3.120 50 30 HGEARN C=CCN(C(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NCC(=O)OCC ZINC000002154032 569006979 /nfs/dbraw/zinc/00/69/79/569006979.db2.gz HJXSICFWOSTAMQ-UHFFFAOYSA-N 0 0 400.862 3.466 50 30 HGEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000002478367 569007425 /nfs/dbraw/zinc/00/74/25/569007425.db2.gz HQNQUETUMBNXSS-MRXNPFEDSA-N 0 0 423.263 3.267 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000000795053 569007745 /nfs/dbraw/zinc/00/77/45/569007745.db2.gz MQDWJQOZQAWYHL-AUUYWEPGSA-N 0 0 413.426 3.054 50 30 HGEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019898758 569009572 /nfs/dbraw/zinc/00/95/72/569009572.db2.gz BBYWNYDXCCZOBJ-JOCHJYFZSA-N 0 0 420.509 3.296 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O ZINC000006160819 569015931 /nfs/dbraw/zinc/01/59/31/569015931.db2.gz XMBBALBTPFAKRZ-IBGZPJMESA-N 0 0 406.394 3.480 50 30 HGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(=O)OC)cc1 ZINC000019794740 569018425 /nfs/dbraw/zinc/01/84/25/569018425.db2.gz HBLQFJGTVNTQJT-UHFFFAOYSA-N 0 0 411.454 3.166 50 30 HGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1 ZINC000020203963 569018749 /nfs/dbraw/zinc/01/87/49/569018749.db2.gz HRHZCRGQCUZDJN-UYAOXDASSA-N 0 0 412.530 3.438 50 30 HGEARN N#Cc1c(N)nc(N2CCC[C@@H](O)C2)c(C#N)c1[C@H](C#N)Cc1ccc(F)cc1Cl ZINC000012900381 569020616 /nfs/dbraw/zinc/02/06/16/569020616.db2.gz VVOGDOXCMLHAHO-DZGCQCFKSA-N 0 0 424.867 3.011 50 30 HGEARN Cc1cc(NC(=O)[C@@H](C)SCC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)no1 ZINC000006361501 569045950 /nfs/dbraw/zinc/04/59/50/569045950.db2.gz JYQMYGBGOGYFRQ-CHWSQXEVSA-N 0 0 416.459 3.135 50 30 HGEARN Cc1nc(C2CC2)nc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1C#N ZINC000012999197 569048958 /nfs/dbraw/zinc/04/89/58/569048958.db2.gz XINWUFSUHNFQHZ-GFCCVEGCSA-N 0 0 407.499 3.390 50 30 HGEARN Cc1ccc(-c2ccc(C=NNc3ccc(S(N)(=O)=O)cc3)o2)c([N+](=O)[O-])c1 ZINC000245204261 569055203 /nfs/dbraw/zinc/05/52/03/569055203.db2.gz JCBXVJKONJDCCV-UHFFFAOYSA-N 0 0 400.416 3.257 50 30 HGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccccc1 ZINC000001817071 569056060 /nfs/dbraw/zinc/05/60/60/569056060.db2.gz SXJJXHULBPVBNE-BLMOFCDVSA-N 0 0 422.531 3.026 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3-c3ccccc3)sc2C1 ZINC000001895124 569057111 /nfs/dbraw/zinc/05/71/11/569057111.db2.gz NJVFXYQPLJPKGY-GFCCVEGCSA-N 0 0 410.528 3.451 50 30 HGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C ZINC000253497742 569058252 /nfs/dbraw/zinc/05/82/52/569058252.db2.gz JKQQZJHNUVDHKP-BZAAGZFKSA-N 0 0 406.494 3.472 50 30 HGEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C ZINC000006552956 569065511 /nfs/dbraw/zinc/06/55/11/569065511.db2.gz HIOXQXIWOOHBDZ-UHFFFAOYSA-N 0 0 409.471 3.110 50 30 HGEARN C=CCN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000006602199 569069947 /nfs/dbraw/zinc/06/99/47/569069947.db2.gz MXTZJJHAQUJNBG-UHFFFAOYSA-N 0 0 403.287 3.080 50 30 HGEARN CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N ZINC000006648035 569080780 /nfs/dbraw/zinc/08/07/80/569080780.db2.gz IUWCSBHOEKMFEU-UHFFFAOYSA-N 0 0 414.878 3.317 50 30 HGEARN Cc1ccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1C ZINC000006738985 569105696 /nfs/dbraw/zinc/10/56/96/569105696.db2.gz GBDPBKRVHXVCKB-QZTJIDSGSA-N 0 0 415.540 3.045 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000006786251 569121363 /nfs/dbraw/zinc/12/13/63/569121363.db2.gz IXWVWSRTJUCKPP-OAHLLOKOSA-N 0 0 406.232 3.267 50 30 HGEARN C=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 ZINC000064985447 569144724 /nfs/dbraw/zinc/14/47/24/569144724.db2.gz QZOOYHQOHZBYKP-FQEVSTJZSA-N 0 0 414.527 3.243 50 30 HGEARN COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)o2)cc1 ZINC000006879046 569165153 /nfs/dbraw/zinc/16/51/53/569165153.db2.gz DLLBTWAGEHAIDF-UHFFFAOYSA-N 0 0 424.438 3.038 50 30 HGEARN COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1Cn1cc(Br)cn1 ZINC000006925511 569183265 /nfs/dbraw/zinc/18/32/65/569183265.db2.gz GVIAAWMQDMQZNO-HWKANZROSA-N 0 0 401.264 3.332 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000013127797 569211354 /nfs/dbraw/zinc/21/13/54/569211354.db2.gz QBJZPVCWQZHEKU-PZJWPPBQSA-N 0 0 423.465 3.461 50 30 HGEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)NC3CCCC3)cc2)CC1 ZINC000065315448 569221773 /nfs/dbraw/zinc/22/17/73/569221773.db2.gz JWODAJOLKATTRG-UHFFFAOYSA-N 0 0 413.522 3.297 50 30 HGEARN C[C@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000007267797 569231074 /nfs/dbraw/zinc/23/10/74/569231074.db2.gz ZZVPWQBEGUOVSC-CYBMUJFWSA-N 0 0 404.392 3.475 50 30 HGEARN COc1cc(OC)c(N2C[C@@H](C(=O)OCc3ccc(C#N)cc3)CC2=O)cc1Cl ZINC000007537153 569247287 /nfs/dbraw/zinc/24/72/87/569247287.db2.gz YRCWIFPIKIOVRA-HNNXBMFYSA-N 0 0 414.845 3.325 50 30 HGEARN C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616944 569247575 /nfs/dbraw/zinc/24/75/75/569247575.db2.gz ZCXJFGLFDILMEQ-IAGOWNOFSA-N 0 0 412.515 3.020 50 30 HGEARN CCOC(=O)c1c(C)c(C#N)sc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000017091380 569274602 /nfs/dbraw/zinc/27/46/02/569274602.db2.gz UUGSNOFNSLZHKD-UHFFFAOYSA-N 0 0 418.387 3.482 50 30 HGEARN Cc1ccccc1/C=N/N1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3C2(C)C)C1=O ZINC000002104112 569282034 /nfs/dbraw/zinc/28/20/34/569282034.db2.gz DJMOUYLWZHQKHM-HMHIXTCJSA-N 0 0 400.482 3.341 50 30 biogenic HGEARN CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OC)C(F)(F)F ZINC000002191729 569293817 /nfs/dbraw/zinc/29/38/17/569293817.db2.gz XJBHKFGDYYYTGN-FVMDXXJSSA-N 0 0 403.426 3.114 50 30 HGEARN COCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)SC1=Nc1ccccc1 ZINC000252607599 569297620 /nfs/dbraw/zinc/29/76/20/569297620.db2.gz HDARVVZWSWRPRY-KRWDZBQOSA-N 0 0 401.463 3.432 50 30 HGEARN CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037560130 569306996 /nfs/dbraw/zinc/30/69/96/569306996.db2.gz WJXGPAVXMADAAL-UHFFFAOYSA-N 0 0 413.481 3.412 50 30 HGEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000007768675 569308161 /nfs/dbraw/zinc/30/81/61/569308161.db2.gz BMTUUCUYVCMXJB-INIZCTEOSA-N 0 0 413.499 3.139 50 30 HGEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000002217768 569311623 /nfs/dbraw/zinc/31/16/23/569311623.db2.gz IJKBNJXZAPRWSL-WOJGMQOQSA-N 0 0 416.371 3.075 50 30 HGEARN COc1ccc(O)c(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)c1 ZINC000002272274 569327421 /nfs/dbraw/zinc/32/74/21/569327421.db2.gz VHVIFRBPSUEPTR-ODCIPOBUSA-N 0 0 413.231 3.237 50 30 HGEARN CCC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000253498778 569381883 /nfs/dbraw/zinc/38/18/83/569381883.db2.gz VGZRXZORRFZAKE-BUHXUIQMSA-N 0 0 416.489 3.416 50 30 biogenic HGEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccs1 ZINC000253497192 569382015 /nfs/dbraw/zinc/38/20/15/569382015.db2.gz NMQMKBRJVFMROR-UHFFFAOYSA-N 0 0 417.494 3.432 50 30 HGEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c([N+](=O)[O-])cc1OC(F)F ZINC000011332191 569397993 /nfs/dbraw/zinc/39/79/93/569397993.db2.gz WXJTWDNMLSBPNA-DUXPYHPUSA-N 0 0 420.324 3.432 50 30 HGEARN N#CCSc1nnc2n1c(=O)c1c(n2CC#N)-c2ccccc2CC12CCCC2 ZINC000002421936 569398132 /nfs/dbraw/zinc/39/81/32/569398132.db2.gz DAOHRLHBVOECGN-UHFFFAOYSA-N 0 0 402.483 3.065 50 30 HGEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2C)c1=O ZINC000002422732 569398291 /nfs/dbraw/zinc/39/82/91/569398291.db2.gz KHSLMUIRTNTWNS-DHRITJCHSA-N 0 0 412.453 3.131 50 30 HGEARN O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000082055867 569403252 /nfs/dbraw/zinc/40/32/52/569403252.db2.gz MLUMABGJSSXQSD-UHFFFAOYSA-N 0 0 406.530 3.289 50 30 HGEARN COc1ccc(CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)c(OC)c1OC ZINC000013056778 569408069 /nfs/dbraw/zinc/40/80/69/569408069.db2.gz DZJXNPNVEFDGJV-UHFFFAOYSA-N 0 0 403.866 3.308 50 30 HGEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1cc(Br)cs1 ZINC000019874374 569432194 /nfs/dbraw/zinc/43/21/94/569432194.db2.gz GLCRUJGPJDKVDJ-UHFFFAOYSA-N 0 0 404.274 3.249 50 30 HGEARN N#CCOc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1Cl ZINC000008773569 571117661 /nfs/dbraw/zinc/11/76/61/571117661.db2.gz OXRMAMLIEFJOJF-UHFFFAOYSA-N 0 0 416.268 3.466 50 30 HGEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008818312 571121267 /nfs/dbraw/zinc/12/12/67/571121267.db2.gz GFBWSSKAYMIFBC-HXUWFJFHSA-N 0 0 420.421 3.470 50 30 HGEARN Cc1c(/N=C2\NC(=O)/C(=C/c3ccc(O)cc3)S2)c(=O)n(-c2ccccc2)n1C ZINC000008830338 571122862 /nfs/dbraw/zinc/12/28/62/571122862.db2.gz UFKGMVSVSMOHRF-ATVHPVEESA-N 0 0 406.467 3.082 50 30 HGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@@H](c2nnc3ccccn32)C1 ZINC000040011994 571138016 /nfs/dbraw/zinc/13/80/16/571138016.db2.gz HMLFLAXSOJQAIK-MRXNPFEDSA-N 0 0 400.442 3.313 50 30 HGEARN C[C@@H]1CCCC[C@@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O ZINC000040118694 571175078 /nfs/dbraw/zinc/17/50/78/571175078.db2.gz YBAZFRKAAZVKJU-AUUYWEPGSA-N 0 0 408.424 3.381 50 30 HGEARN COc1cc(C#N)ccc1OCCCC(=O)N1CCN(C)c2nc3ccccc3nc21 ZINC000040132392 571184899 /nfs/dbraw/zinc/18/48/99/571184899.db2.gz LKNVQBQUGLMNHU-UHFFFAOYSA-N 0 0 417.469 3.152 50 30 HGEARN N#Cc1nc(C2CC2)oc1N1CCN(C[C@H](O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000040154043 571201256 /nfs/dbraw/zinc/20/12/56/571201256.db2.gz ROCFKQVRAYMJPW-KRWDZBQOSA-N 0 0 422.407 3.178 50 30 HGEARN CC[C@H](NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C)c1ccc2c(c1)OCCO2 ZINC000040156974 571203646 /nfs/dbraw/zinc/20/36/46/571203646.db2.gz HUPYQPNSICXLNQ-IBGZPJMESA-N 0 0 419.485 3.189 50 30 HGEARN Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040266902 571213229 /nfs/dbraw/zinc/21/32/29/571213229.db2.gz ILWDWMBLOVKQLM-UHFFFAOYSA-N 0 0 416.459 3.494 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000009109094 571222014 /nfs/dbraw/zinc/22/20/14/571222014.db2.gz XZDYQSIEECTURW-GFCCVEGCSA-N 0 0 417.487 3.208 50 30 HGEARN CC(=NOCC(=O)OCc1cc2c(c(Cl)c1)OCO2)c1ccc2c(c1)OCO2 ZINC000245285343 571222986 /nfs/dbraw/zinc/22/29/86/571222986.db2.gz WMUQHUOMXHGCRD-UHFFFAOYSA-N 0 0 405.790 3.281 50 30 HGEARN C=CCc1ccc(OC[C@H](O)CN2C(=O)CC3(CCCCC3)CC2=O)c(OC)c1 ZINC000070019583 571254565 /nfs/dbraw/zinc/25/45/65/571254565.db2.gz NIWZMZZFIPFSSP-GOSISDBHSA-N 0 0 401.503 3.263 50 30 HGEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3nnnn32)c(OC)c1 ZINC000009660421 571277196 /nfs/dbraw/zinc/27/71/96/571277196.db2.gz LIWFLFZRSJIBHD-SPLOXXLWSA-N 0 0 403.442 3.106 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)cc1 ZINC000009958054 571291612 /nfs/dbraw/zinc/29/16/12/571291612.db2.gz YIEGFOWXARHAIR-QFIPXVFZSA-N 0 0 423.538 3.323 50 30 HGEARN CCOc1ccccc1CN(C[C@H](C)O)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1 ZINC000078282135 571313291 /nfs/dbraw/zinc/31/32/91/571313291.db2.gz PYEKUAKUSDXDLO-KSEUIEODSA-N 0 0 424.497 3.419 50 30 HGEARN CCOc1ccccc1CN(C[C@@H](C)O)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1 ZINC000078282132 571313315 /nfs/dbraw/zinc/31/33/15/571313315.db2.gz PYEKUAKUSDXDLO-NCUBBLFSSA-N 0 0 424.497 3.419 50 30 HGEARN N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1 ZINC000002976285 132261150 /nfs/dbraw/zinc/26/11/50/132261150.db2.gz QVKYORAMLMVMNW-UHFFFAOYSA-N 0 0 406.511 3.091 50 30 HGEARN Cc1cnc2c(cccc2S(=O)(=O)N2CCN(c3cccc(F)c3C#N)CC2)c1 ZINC000025573435 132486796 /nfs/dbraw/zinc/48/67/96/132486796.db2.gz YLNMGIYPJKZKJA-UHFFFAOYSA-N 0 0 410.474 3.065 50 30 HGEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C1=O ZINC000001167302 518264737 /nfs/dbraw/zinc/26/47/37/518264737.db2.gz RMKVMCRXDPMDQK-XNTDXEJSSA-N 0 0 423.874 3.350 50 30 HGEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000020445126 518552050 /nfs/dbraw/zinc/55/20/50/518552050.db2.gz UWEITVPQZIGGIL-LFZRXMKSSA-N 0 0 404.916 3.127 50 30 HGEARN C=CCN(C(=O)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100166955 518735658 /nfs/dbraw/zinc/73/56/58/518735658.db2.gz XCXSRXPNWRNFOG-IBGZPJMESA-N 0 0 409.442 3.056 50 30 HGEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(OC)cc1 ZINC000036018790 518760689 /nfs/dbraw/zinc/76/06/89/518760689.db2.gz GLJDUSUOTCURPJ-UHFFFAOYSA-N 0 0 412.486 3.431 50 30 HGEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C)C(=O)NCC ZINC000036031406 518793735 /nfs/dbraw/zinc/79/37/35/518793735.db2.gz LFPLLMNIPYSEAH-UHFFFAOYSA-N 0 0 418.563 3.231 50 30 HGEARN C=CCN1C(=O)[C@H]([C@@H](C)CC)NC12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036029039 518847557 /nfs/dbraw/zinc/84/75/57/518847557.db2.gz XVEQQBCZEHFSMY-YJBOKZPZSA-N 0 0 404.555 3.347 50 30 HGEARN C=CCOC[C@@H](O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036159393 518983878 /nfs/dbraw/zinc/98/38/78/518983878.db2.gz LVPJYWCUDRPXIB-INIZCTEOSA-N 0 0 419.591 3.275 50 30 HGEARN CC(C)(C)c1cc(C=NN2C(=N)S[C@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O ZINC000254304131 518997155 /nfs/dbraw/zinc/99/71/55/518997155.db2.gz UHZLZTIVWTXICI-CVEARBPZSA-N 0 0 423.604 3.470 50 30 HGEARN C=CCOc1ccc(C(=O)O[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OC ZINC000025993880 519028498 /nfs/dbraw/zinc/02/84/98/519028498.db2.gz SXRWIJBCQXHVMU-INIZCTEOSA-N 0 0 400.475 3.490 50 30 HGEARN C=CCOc1ccccc1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000032827968 519065254 /nfs/dbraw/zinc/06/52/54/519065254.db2.gz WZEGSRQCLSYDAG-UHFFFAOYSA-N 0 0 401.470 3.254 50 30 HGEARN C=CCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 ZINC000012588883 519074436 /nfs/dbraw/zinc/07/44/36/519074436.db2.gz GPTTXPAEYHXSNX-HXUWFJFHSA-N 0 0 400.500 3.281 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccc(F)cc2)c1=O ZINC000037558021 519158151 /nfs/dbraw/zinc/15/81/51/519158151.db2.gz HTVIYHGKIFEWJC-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(CN(CC)C(=O)NC(C)(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031892 519179083 /nfs/dbraw/zinc/17/90/83/519179083.db2.gz BVZUSCCJHJOUIA-UHFFFAOYSA-N 0 0 418.563 3.373 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)n[nH]c1=S ZINC000024760036 519194207 /nfs/dbraw/zinc/19/42/07/519194207.db2.gz HWMRUVMMSFOKQE-UHFFFAOYSA-N 0 0 402.461 3.334 50 30 HGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1 ZINC000102869958 520318228 /nfs/dbraw/zinc/31/82/28/520318228.db2.gz RMAHHBKXULHLJX-NHFXJNLRSA-N 0 0 410.470 3.329 50 30 HGEARN CCOC(=O)C(=C(C)N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000100163528 520398413 /nfs/dbraw/zinc/39/84/13/520398413.db2.gz MEVLAWCYBSNLIS-XDJHFCHBSA-N 0 0 422.510 3.391 50 30 HGEARN CCCCOc1cccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310549 520903164 /nfs/dbraw/zinc/90/31/64/520903164.db2.gz CQSFVEWVAWQBJV-ZNWLFMFGSA-N 0 0 410.561 3.123 50 30 HGEARN CCOc1ccc(CCNC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1OCC ZINC000100125602 520954599 /nfs/dbraw/zinc/95/45/99/520954599.db2.gz JWWUTRLAYJCQOU-UHFFFAOYSA-N 0 0 422.481 3.043 50 30 HGEARN CCOc1ccc(NC(=NS(C)(=O)=O)NCc2ccc(OC(C)C)cc2)cc1 ZINC000033116372 521032200 /nfs/dbraw/zinc/03/22/00/521032200.db2.gz KMXQKZHPDCXQPY-UHFFFAOYSA-N 0 0 405.520 3.390 50 30 HGEARN CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000020766889 521058218 /nfs/dbraw/zinc/05/82/18/521058218.db2.gz LQWQRAGLAHVVTI-UHFFFAOYSA-N 0 0 414.481 3.069 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1OC ZINC000008914719 521236283 /nfs/dbraw/zinc/23/62/83/521236283.db2.gz GIRMVAOQOWDHFH-LJQANCHMSA-N 0 0 415.442 3.220 50 30 HGEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000020445063 521483226 /nfs/dbraw/zinc/48/32/26/521483226.db2.gz FXQSLSACKSBXJG-YUMLTWSLSA-N 0 0 414.980 3.373 50 30 HGEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974467 521511864 /nfs/dbraw/zinc/51/18/64/521511864.db2.gz KJMXHZRQHWXQDY-OSWCTPNJSA-N 0 0 408.526 3.438 50 30 HGEARN CN1C(=O)N(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)C(=O)C12CCCCC2 ZINC000032908468 523715347 /nfs/dbraw/zinc/71/53/47/523715347.db2.gz LVBLMPJMCMIFLY-UHFFFAOYSA-N 0 0 416.481 3.017 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 ZINC000009302122 523796698 /nfs/dbraw/zinc/79/66/98/523796698.db2.gz INVFYYRGOAWFQS-HNNXBMFYSA-N 0 0 406.232 3.267 50 30 HGEARN COCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032828642 523966907 /nfs/dbraw/zinc/96/69/07/523966907.db2.gz QPTDJTYIWLNJHA-KRWDZBQOSA-N 0 0 416.890 3.380 50 30 HGEARN COc1ccccc1-c1nc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)n[nH]1 ZINC000052778635 524276635 /nfs/dbraw/zinc/27/66/35/524276635.db2.gz XAKXVHLTZXOZCV-CYBMUJFWSA-N 0 0 407.430 3.130 50 30 HGEARN COc1ccccc1C(=O)N[C@@H](C(=O)OCc1cn2ccccc2c1C#N)C(C)C ZINC000032895993 524352922 /nfs/dbraw/zinc/35/29/22/524352922.db2.gz CBJOWTFOUXUSEQ-OAQYLSRUSA-N 0 0 405.454 3.317 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(OC)cc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972738 524377079 /nfs/dbraw/zinc/37/70/79/524377079.db2.gz YGVQPEVAWNSRHE-UHFFFAOYSA-N 0 0 421.501 3.452 50 30 HGEARN Cc1cc(C)n2nc(CCCNS(=O)(=O)c3ccc4ccccc4c3)c(C#N)c2n1 ZINC000032913444 524570478 /nfs/dbraw/zinc/57/04/78/524570478.db2.gz QTOXEURDCPOEKO-UHFFFAOYSA-N 0 0 419.510 3.282 50 30 HGEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1cccc(O)c1 ZINC000044920235 524586709 /nfs/dbraw/zinc/58/67/09/524586709.db2.gz KMZXYPKTOABHIT-HXUWFJFHSA-N 0 0 401.426 3.397 50 30 HGEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2N)cc1C ZINC000024778457 524897359 /nfs/dbraw/zinc/89/73/59/524897359.db2.gz GJAKKPQNQKSXTE-UHFFFAOYSA-N 0 0 412.544 3.376 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(O)c3)C2)cc1OC ZINC000018198456 525399246 /nfs/dbraw/zinc/39/92/46/525399246.db2.gz UTVWWQPLKMOBMI-IVZQSRNASA-N 0 0 418.453 3.417 50 30 HGEARN C[C@H](C(=O)Nc1sccc1C#N)n1nnc(-c2ccc(Br)cc2)n1 ZINC000032797250 526175288 /nfs/dbraw/zinc/17/52/88/526175288.db2.gz BRSXGJMWZWHASX-SECBINFHSA-N 0 0 403.265 3.235 50 30 HGEARN N#CC1(NC(=O)CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)CCCC1 ZINC000032825471 526433625 /nfs/dbraw/zinc/43/36/25/526433625.db2.gz BEOFMOYVKJLUSI-INIZCTEOSA-N 0 0 409.317 3.349 50 30 HGEARN N#CCCN(C(=O)COC(=O)CCc1nc(-c2ccccc2)no1)c1ccccc1F ZINC000022988585 526448629 /nfs/dbraw/zinc/44/86/29/526448629.db2.gz YVIVGILDLURZAY-UHFFFAOYSA-N 0 0 422.416 3.298 50 30 HGEARN N#CCc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000032900433 526484487 /nfs/dbraw/zinc/48/44/87/526484487.db2.gz XRVFNFWVPXNMBF-CQSZACIVSA-N 0 0 409.920 3.259 50 30 HGEARN O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1/N=C/c1ccc2c(c1)OCO2 ZINC000001120547 526941775 /nfs/dbraw/zinc/94/17/75/526941775.db2.gz CAVAFCJGFLFZNS-VEJRDGMCSA-N 0 0 412.448 3.379 50 30 HGEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000032908459 527326390 /nfs/dbraw/zinc/32/63/90/527326390.db2.gz IRFQWMMJAMPEPR-UHFFFAOYSA-N 0 0 406.445 3.390 50 30 HGEARN CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(OCC)(OCC)C1(OCC)OCC ZINC000000721502 557070913 /nfs/dbraw/zinc/07/09/13/557070913.db2.gz NJINIZOEWLOVDD-QUCCMNQESA-N 0 0 405.491 3.395 50 30 HGEARN CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 ZINC000001057032 557161929 /nfs/dbraw/zinc/16/19/29/557161929.db2.gz RTAHBZCDWCSJAN-UHFFFAOYSA-N 0 0 413.455 3.408 50 30 HGEARN CCOc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(Br)c1O ZINC000001168840 557222801 /nfs/dbraw/zinc/22/28/01/557222801.db2.gz RBDRIVJJQKBYEB-DJKKODMXSA-N 0 0 419.283 3.138 50 30 HGEARN N#CCNC(=O)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br ZINC000002084506 557311057 /nfs/dbraw/zinc/31/10/57/557311057.db2.gz YLHHBPXROBAQLI-UHFFFAOYSA-N 0 0 424.180 3.431 50 30 HGEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002247823 557331166 /nfs/dbraw/zinc/33/11/66/557331166.db2.gz KIRPCXRKBAMTKG-RWPZCVJISA-N 0 0 421.464 3.374 50 30 HGEARN Cc1cccc(NC(=Nc2nc(C)cc(C)n2)NC(N)=NC(=O)c2ccccc2)c1 ZINC000002361191 557340386 /nfs/dbraw/zinc/34/03/86/557340386.db2.gz PRKJTXMEVOGAQO-UHFFFAOYSA-N 0 0 401.474 3.246 50 30 HGEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1 ZINC000002542780 557355597 /nfs/dbraw/zinc/35/55/97/557355597.db2.gz BNWHYVMWMKEHJY-LPYMAVHISA-N 0 0 401.488 3.131 50 30 HGEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2ccccc2)cc1[N+](=O)[O-] ZINC000003356867 557479303 /nfs/dbraw/zinc/47/93/03/557479303.db2.gz AMFYWEBJYIKXNM-UHFFFAOYSA-N 0 0 405.414 3.311 50 30 HGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000004015871 557505390 /nfs/dbraw/zinc/50/53/90/557505390.db2.gz PYDRQEWGKYTRNL-ZKKFKWFVSA-N 0 0 424.412 3.345 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004115142 557515655 /nfs/dbraw/zinc/51/56/55/557515655.db2.gz LOQOASSEIOXXAY-OAQYLSRUSA-N 0 0 415.486 3.251 50 30 HGEARN COc1cccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(F)cc3)C2=O)c1 ZINC000004188765 557526800 /nfs/dbraw/zinc/52/68/00/557526800.db2.gz TWQPWGMFSGJHGA-FZJZADEZSA-N 0 0 414.462 3.148 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1ccccc1 ZINC000004192899 557527229 /nfs/dbraw/zinc/52/72/29/557527229.db2.gz OTHUZLVICFOTBO-SKOAFDGASA-N 0 0 406.916 3.255 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000004427192 557554538 /nfs/dbraw/zinc/55/45/38/557554538.db2.gz MQBFCAUGQVHNFH-HXUWFJFHSA-N 0 0 411.454 3.324 50 30 HGEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(N)OC2=C1C(=O)CCC2 ZINC000004655598 557576484 /nfs/dbraw/zinc/57/64/84/557576484.db2.gz NWAZDHWEUUPUQC-LJQANCHMSA-N 0 0 415.486 3.346 50 30 HGEARN CCCCCCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004713325 557585883 /nfs/dbraw/zinc/58/58/83/557585883.db2.gz PQFNMLXMAPGHQT-CFRMEGHHSA-N 0 0 416.913 3.493 50 30 HGEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc(OC)c1OC ZINC000004776994 557597013 /nfs/dbraw/zinc/59/70/13/557597013.db2.gz SPDQKLVJZONSCA-INIZCTEOSA-N 0 0 402.476 3.048 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000006446126 557702871 /nfs/dbraw/zinc/70/28/71/557702871.db2.gz FXXUKCWLARTDAS-INIZCTEOSA-N 0 0 420.234 3.159 50 30 HGEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000006819720 557725011 /nfs/dbraw/zinc/72/50/11/557725011.db2.gz ZLRPQCWWQXEKOF-MJGOQNOKSA-N 0 0 405.450 3.486 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000008914059 557813891 /nfs/dbraw/zinc/81/38/91/557813891.db2.gz ONDIYYUARWZQFQ-IBGZPJMESA-N 0 0 406.417 3.086 50 30 HGEARN N#Cc1ccsc1NC(=O)CCN1CCN(Cc2nc3ccccc3s2)CC1 ZINC000022774226 557818317 /nfs/dbraw/zinc/81/83/17/557818317.db2.gz PGDFRERXTZREKI-UHFFFAOYSA-N 0 0 411.556 3.376 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009015471 557819581 /nfs/dbraw/zinc/81/95/81/557819581.db2.gz VZZBQZBOPJIVGU-QGZVFWFLSA-N 0 0 416.271 3.410 50 30 HGEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C[C@@H](C)O1 ZINC000004328474 558260540 /nfs/dbraw/zinc/26/05/40/558260540.db2.gz JIQBEHFLFGHHDO-JFIYKMOQSA-N 0 0 407.518 3.299 50 30 HGEARN O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCCCC1 ZINC000020437644 558363172 /nfs/dbraw/zinc/36/31/72/558363172.db2.gz DKODWRRMJKHXMG-CLCOLTQESA-N 0 0 411.506 3.306 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000013110885 558515282 /nfs/dbraw/zinc/51/52/82/558515282.db2.gz DWGHXWMOPDZXGE-IBGZPJMESA-N 0 0 406.417 3.086 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1 ZINC000013123970 558518062 /nfs/dbraw/zinc/51/80/62/558518062.db2.gz MGVQZZKOCOWQQC-FQEVSTJZSA-N 0 0 411.454 3.319 50 30 HGEARN Cc1cc(C(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c(C)n1-c1nccs1 ZINC000023617537 558563820 /nfs/dbraw/zinc/56/38/20/558563820.db2.gz BLMNMZRZYNRJOB-UHFFFAOYSA-N 0 0 414.512 3.071 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1F ZINC000016732938 558802432 /nfs/dbraw/zinc/80/24/32/558802432.db2.gz UHHPIQSJFVSXCZ-HXUWFJFHSA-N 0 0 420.444 3.394 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2/N=C\c2cccc(Br)c2)n(C)c1=O ZINC000017241923 558826128 /nfs/dbraw/zinc/82/61/28/558826128.db2.gz ICJYYASDJXPLAH-MTJSOVHGSA-N 0 0 414.259 3.389 50 30 HGEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1 ZINC000017969325 558829039 /nfs/dbraw/zinc/82/90/39/558829039.db2.gz XVRHLVRBGIFJOU-WXVFVKJXSA-N 0 0 413.455 3.014 50 30 HGEARN C=CCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 ZINC000013583371 558845255 /nfs/dbraw/zinc/84/52/55/558845255.db2.gz UNQQTOFUUJNSGA-UHFFFAOYSA-N 0 0 421.316 3.116 50 30 HGEARN CNc1oc(-c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)nc1C#N ZINC000013685998 558854549 /nfs/dbraw/zinc/85/45/49/558854549.db2.gz TYGLAWKKBSBWCI-UHFFFAOYSA-N 0 0 412.471 3.084 50 30 HGEARN NC(=O)c1ccccc1N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000013724408 558860269 /nfs/dbraw/zinc/86/02/69/558860269.db2.gz GOVKYINNQPQFEA-UHFFFAOYSA-N 0 0 410.886 3.279 50 30 HGEARN CCN(CC)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000004677143 558889360 /nfs/dbraw/zinc/88/93/60/558889360.db2.gz SZRAKWLEDYSUQZ-XQNSMLJCSA-N 0 0 409.515 3.231 50 30 HGEARN Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022998194 558982211 /nfs/dbraw/zinc/98/22/11/558982211.db2.gz JJBAQNCIKLBOPB-UHFFFAOYSA-N 0 0 406.511 3.455 50 30 HGEARN CCOCCOC(=NC(=O)c1ccc(C)cc1)NCCc1ccc(OC)c(OC)c1 ZINC000004781856 559061701 /nfs/dbraw/zinc/06/17/01/559061701.db2.gz STNFIWSZCOKAOJ-UHFFFAOYSA-N 0 0 414.502 3.394 50 30 biogenic HGEARN N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 ZINC000011372112 559067001 /nfs/dbraw/zinc/06/70/01/559067001.db2.gz RAINWXCLNUOGOS-UHFFFAOYSA-N 0 0 409.511 3.086 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccccc3)C2=O)cc1 ZINC000100331484 559134230 /nfs/dbraw/zinc/13/42/30/559134230.db2.gz XZXKNQMGXRVEDQ-TTXZLZEXSA-N 0 0 410.499 3.399 50 30 HGEARN N#Cc1nc(=O)n(-c2ccc(OC(F)(F)F)cc2)c(N)c1N=Cc1ccc(F)cc1 ZINC000100938043 559142065 /nfs/dbraw/zinc/14/20/65/559142065.db2.gz VUYYJYJLQKPYKP-MFIWKUNKSA-N 0 0 417.322 3.305 50 30 HGEARN CC[C@H](C)N(CC(=O)Nc1sccc1C#N)CC(=O)Nc1sccc1C#N ZINC000014022596 559143186 /nfs/dbraw/zinc/14/31/86/559143186.db2.gz VAULMDLQNYKIPR-LBPRGKRZSA-N 0 0 401.517 3.231 50 30 HGEARN N#Cc1c2c(sc1NC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)CCC2 ZINC000014500188 559167148 /nfs/dbraw/zinc/16/71/48/559167148.db2.gz ZNBYPKOHSVUWJF-UHFFFAOYSA-N 0 0 415.540 3.148 50 30 HGEARN C=CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12 ZINC000004906345 559201889 /nfs/dbraw/zinc/20/18/89/559201889.db2.gz DJKODLVZYCQWRX-UHFFFAOYSA-N 0 0 411.469 3.217 50 30 HGEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1cccc(Br)c1 ZINC000005020296 559229085 /nfs/dbraw/zinc/22/90/85/559229085.db2.gz RTGPZFKHOULWTR-LFIBNONCSA-N 0 0 405.255 3.359 50 30 HGEARN N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)sc2c1CCCCC2 ZINC000100575559 559230735 /nfs/dbraw/zinc/23/07/35/559230735.db2.gz RYECMPYBDOLJHA-KBPBESRZSA-N 0 0 417.918 3.345 50 30 HGEARN Cc1ccc(S(=O)(=O)NN=C2CCCC[C@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000033784133 559244938 /nfs/dbraw/zinc/24/49/38/559244938.db2.gz LQMRXWFYRJJHPQ-LJQANCHMSA-N 0 0 406.529 3.046 50 30 HGEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(OC)c(OC)c2OC)cc1 ZINC000239203169 559271619 /nfs/dbraw/zinc/27/16/19/559271619.db2.gz RVZSVSAMASIINM-UHFFFAOYSA-N 0 0 400.460 3.150 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)c1 ZINC000013212862 559280672 /nfs/dbraw/zinc/28/06/72/559280672.db2.gz VHCZUVFRCBRXNM-HXUWFJFHSA-N 0 0 401.422 3.264 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000005203449 560538358 /nfs/dbraw/zinc/53/83/58/560538358.db2.gz RQYVNOMPACBLME-NMQZXRHPSA-N 0 0 410.536 3.398 50 30 HGEARN COc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005244492 560550148 /nfs/dbraw/zinc/55/01/48/560550148.db2.gz NKXPPEADFFCRSU-ZEYQEJGOSA-N 0 0 422.572 3.267 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000005269636 560560321 /nfs/dbraw/zinc/56/03/21/560560321.db2.gz NGYNSDGITACPQQ-OVGZCAFISA-N 0 0 410.536 3.398 50 30 HGEARN CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005271172 560560925 /nfs/dbraw/zinc/56/09/25/560560925.db2.gz LBGQXVBLUHFWSD-ZEYQEJGOSA-N 0 0 420.556 3.071 50 30 HGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000005516310 560604333 /nfs/dbraw/zinc/60/43/33/560604333.db2.gz TUSNMUUTGKROKQ-MYLWSRITSA-N 0 0 416.524 3.490 50 30 HGEARN COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)sc1-2 ZINC000004949950 560617061 /nfs/dbraw/zinc/61/70/61/560617061.db2.gz VUEWGTIRBCKQAY-QFIPXVFZSA-N 0 0 410.495 3.488 50 30 HGEARN COC(=O)c1ccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000005625581 560632470 /nfs/dbraw/zinc/63/24/70/560632470.db2.gz WEPOQPXJMXUXIW-CIAFOILYSA-N 0 0 404.455 3.293 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F ZINC000017196685 560704278 /nfs/dbraw/zinc/70/42/78/560704278.db2.gz ZMHGXMOWYLUALS-RBZFPXEDSA-N 0 0 411.429 3.374 50 30 HGEARN C#CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100875089 560761582 /nfs/dbraw/zinc/76/15/82/560761582.db2.gz YPNBNEOVSMHDBP-MRCUWXFGSA-N 0 0 409.423 3.162 50 30 HGEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101062466 560768815 /nfs/dbraw/zinc/76/88/15/560768815.db2.gz KTDSWRWIVZGXGF-IDTYTIONSA-N 0 0 417.215 3.409 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C)o3)C2)cc1OC ZINC000018200731 560783064 /nfs/dbraw/zinc/78/30/64/560783064.db2.gz JTWMOTAASSJYKN-RBZFPXEDSA-N 0 0 421.457 3.195 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000018206751 560784275 /nfs/dbraw/zinc/78/42/75/560784275.db2.gz FKTZCBMLUOHNTI-MYLWSRITSA-N 0 0 406.573 3.254 50 30 HGEARN CCCCCCCCC(=O)Nc1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1C ZINC000101321575 560791765 /nfs/dbraw/zinc/79/17/65/560791765.db2.gz CLOKXMRISBACOD-UHFFFAOYSA-N 0 0 411.506 3.178 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1 ZINC000102487233 560811925 /nfs/dbraw/zinc/81/19/25/560811925.db2.gz HXUWKMUSCRSFJL-NHFXJNLRSA-N 0 0 401.422 3.107 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102507211 560812844 /nfs/dbraw/zinc/81/28/44/560812844.db2.gz MRRYMIIIVVBQDJ-YDJIHCHBSA-N 0 0 402.454 3.099 50 30 HGEARN COc1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1Cl ZINC000013573254 560814507 /nfs/dbraw/zinc/81/45/07/560814507.db2.gz KEZPZIGMXWBWKS-MRXNPFEDSA-N 0 0 414.874 3.472 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1 ZINC000102721618 560821413 /nfs/dbraw/zinc/82/14/13/560821413.db2.gz XMINPELTQFEQFR-YDJIHCHBSA-N 0 0 411.454 3.167 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000102803796 560826621 /nfs/dbraw/zinc/82/66/21/560826621.db2.gz LLSWTHTVNVOPJB-WOOAAIBNSA-N 0 0 422.462 3.479 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1C ZINC000102804343 560826739 /nfs/dbraw/zinc/82/67/39/560826739.db2.gz HAQKSFHPTLFJHA-JBCNATCCSA-N 0 0 415.449 3.416 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1 ZINC000102804105 560826774 /nfs/dbraw/zinc/82/67/74/560826774.db2.gz WLSJMSRPMXCNCP-YDJIHCHBSA-N 0 0 401.422 3.107 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1 ZINC000102805638 560827262 /nfs/dbraw/zinc/82/72/62/560827262.db2.gz MILGFKUNPRVSLT-JBCNATCCSA-N 0 0 415.449 3.497 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800540 560828495 /nfs/dbraw/zinc/82/84/95/560828495.db2.gz FSPZHJTZIKJIHD-DWEDTRNSSA-N 0 0 408.410 3.196 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102863435 560832450 /nfs/dbraw/zinc/83/24/50/560832450.db2.gz MFUSNNJCYYXSIS-WOOAAIBNSA-N 0 0 422.872 3.444 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102929634 560834478 /nfs/dbraw/zinc/83/44/78/560834478.db2.gz SWQPYBNCHYACCS-CEKHLOFYSA-N 0 0 411.429 3.435 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1 ZINC000102896623 560834811 /nfs/dbraw/zinc/83/48/11/560834811.db2.gz NFDVMLMZQVMRBK-NHFXJNLRSA-N 0 0 410.470 3.329 50 30 HGEARN CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2ccc(N3CCCC3=O)cc2)C1=O ZINC000102949198 560835813 /nfs/dbraw/zinc/83/58/13/560835813.db2.gz NWRFFQIGZUVNOL-JOCHJYFZSA-N 0 0 414.506 3.129 50 30 HGEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000103729794 560844068 /nfs/dbraw/zinc/84/40/68/560844068.db2.gz KCXSPPRGQFLJFE-CQABLMBNSA-N 0 0 420.478 3.353 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104215919 560849480 /nfs/dbraw/zinc/84/94/80/560849480.db2.gz WPTDPWMPDXYIND-JBCNATCCSA-N 0 0 417.465 3.404 50 30 HGEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccccn2)CC1 ZINC000024573649 560851420 /nfs/dbraw/zinc/85/14/20/560851420.db2.gz WIXHISICSWPFIY-MRXNPFEDSA-N 0 0 409.559 3.433 50 30 HGEARN O=C(N=C(NCc1ccccn1)Nc1ccc2c(c1)OCCO2)c1cccc(F)c1 ZINC000046126683 568428681 /nfs/dbraw/zinc/42/86/81/568428681.db2.gz OMWZUOCBDOQWDX-UHFFFAOYSA-N 0 0 406.417 3.390 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@H]1CCCO1 ZINC000046130980 568429299 /nfs/dbraw/zinc/42/92/99/568429299.db2.gz FQWGWRVTETZEEY-MRXNPFEDSA-N 0 0 413.474 3.089 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@H]2CCCO2)c1 ZINC000046131264 568429431 /nfs/dbraw/zinc/42/94/31/568429431.db2.gz ORTOIXFONWXGDO-MRXNPFEDSA-N 0 0 417.412 3.128 50 30 HGEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2C)cc1 ZINC000046134018 568429758 /nfs/dbraw/zinc/42/97/58/568429758.db2.gz ISYGNZVCOHAGOC-UHFFFAOYSA-N 0 0 424.545 3.232 50 30 HGEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000046134836 568430048 /nfs/dbraw/zinc/43/00/48/568430048.db2.gz DJRULUQMANOUQW-UHFFFAOYSA-N 0 0 404.873 3.009 50 30 HGEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000002744844 568459900 /nfs/dbraw/zinc/45/99/00/568459900.db2.gz WWYXTFWDDPKCDL-UHFFFAOYSA-N 0 0 423.477 3.127 50 30 HGEARN Cc1csc(=O)n1CCC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000007987919 568487857 /nfs/dbraw/zinc/48/78/57/568487857.db2.gz GZWMNRUWJBOPBI-WQRHYEAKSA-N 0 0 400.500 3.032 50 30 HGEARN COc1ccc([C@H]2[C@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1OC ZINC000095475358 568629829 /nfs/dbraw/zinc/62/98/29/568629829.db2.gz ZYCXYVKTOFMMFW-MSOLQXFVSA-N 0 0 407.430 3.021 50 30 HGEARN COc1ccc(C(=O)Nc2c[nH]nc2[C@@H]2CCCN(c3ncccc3C#N)C2)cc1 ZINC000095999584 568680636 /nfs/dbraw/zinc/68/06/36/568680636.db2.gz VQRFURMYOIRWRR-QGZVFWFLSA-N 0 0 402.458 3.321 50 30 HGEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)c(=O)c1C#N ZINC000021354445 568688006 /nfs/dbraw/zinc/68/80/06/568688006.db2.gz KSEORBXGCXCIDV-UHFFFAOYSA-N 0 0 406.486 3.038 50 30 HGEARN COc1cc(OC)c([C@H]2Nc3nonc3N=C3CC(C)(C)CC(=O)C32)cc1OC ZINC000012406680 568711443 /nfs/dbraw/zinc/71/14/43/568711443.db2.gz VPBKFKMBWKBZBG-QGZVFWFLSA-N 0 0 400.435 3.317 50 30 HGEARN CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N ZINC000012421095 568720780 /nfs/dbraw/zinc/72/07/80/568720780.db2.gz BJHDTDBWEYBYRA-UHFFFAOYSA-N 0 0 418.519 3.226 50 30 HGEARN CC(=O)CC1(C(=O)N2CCN([C@H](C#N)c3ccc(Br)cc3)CC2)CCC1 ZINC000241132820 568730844 /nfs/dbraw/zinc/73/08/44/568730844.db2.gz JLYRXROPLFVLMZ-GOSISDBHSA-N 0 0 418.335 3.307 50 30 HGEARN CC(C)Cn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2cccc(F)c2)c1=O ZINC000034694386 568734707 /nfs/dbraw/zinc/73/47/07/568734707.db2.gz KHWUFASCJZIKMQ-UHFFFAOYSA-N 0 0 417.444 3.064 50 30 HGEARN Cc1nc2c(c3nc(C#N)c(C#N)nc3n2Cc2ccco2)c2nc3ccccc3n21 ZINC000000943972 568753517 /nfs/dbraw/zinc/75/35/17/568753517.db2.gz HNDUPZWEFHNFLI-UHFFFAOYSA-N 0 0 404.393 3.473 50 30 HGEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000002728894 568804109 /nfs/dbraw/zinc/80/41/09/568804109.db2.gz DNGJVPJJECVNCE-IBGZPJMESA-N 0 0 409.442 3.056 50 30 HGEARN Cc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2cn(C)nc2C)s1 ZINC000002732401 568805100 /nfs/dbraw/zinc/80/51/00/568805100.db2.gz DRVAJUPGXFXEKX-CYBMUJFWSA-N 0 0 408.409 3.404 50 30 HGEARN Cc1nn(CSc2nnc(C(F)F)n2/N=C/c2ccccc2O)c(C)c1[N+](=O)[O-] ZINC000002733233 568805134 /nfs/dbraw/zinc/80/51/34/568805134.db2.gz JTZSYMQVOAGIEQ-FBCYGCLPSA-N 0 0 423.405 3.275 50 30 HGEARN C[C@@](C#N)(NC(=O)COc1ccc(Br)cc1Br)C1CC1 ZINC000005867964 568827207 /nfs/dbraw/zinc/82/72/07/568827207.db2.gz VUUBYLLVJLWIHG-AWEZNQCLSA-N 0 0 402.086 3.399 50 30 HGEARN CCOC(=O)c1ccc(N[C@H]2C(=O)C=C[C@@H]2Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000006026564 568835667 /nfs/dbraw/zinc/83/56/67/568835667.db2.gz ZGLGOGKPSFZBJV-PZJWPPBQSA-N 0 0 408.454 3.440 50 30 HGEARN O=[N+]([O-])c1cccc(/C=N/CCOCCOCC/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000004317525 568836540 /nfs/dbraw/zinc/83/65/40/568836540.db2.gz LQKOOSABQZSXNV-YHARCJFQSA-N 0 0 414.418 3.074 50 30 HGEARN Cc1csc(Sc2ccc(C(=O)OCC(=O)N(C)CCC#N)cc2[N+](=O)[O-])n1 ZINC000003297285 568852671 /nfs/dbraw/zinc/85/26/71/568852671.db2.gz NLIWUUKOICMBHJ-UHFFFAOYSA-N 0 0 420.472 3.040 50 30 HGEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)c1ccco1)C(F)(F)F ZINC000003629143 568864993 /nfs/dbraw/zinc/86/49/93/568864993.db2.gz WEGDPHICDWBGPJ-IBGZPJMESA-N 0 0 406.360 3.216 50 30 HGEARN N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl ZINC000003271758 568870633 /nfs/dbraw/zinc/87/06/33/568870633.db2.gz NUEPRZGJVZDQFP-UHFFFAOYSA-N 0 0 413.739 3.186 50 30 HGEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC#N)c1 ZINC000003286714 568872467 /nfs/dbraw/zinc/87/24/67/568872467.db2.gz WNEYBGZZJQEJDR-UHFFFAOYSA-N 0 0 420.874 3.410 50 30 HGEARN CSc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000004045103 568880191 /nfs/dbraw/zinc/88/01/91/568880191.db2.gz GIPQXLKABZTPAE-BLXMRYOQSA-N 0 0 404.495 3.019 50 30 biogenic HGEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1ccc(C)cc1C ZINC000003334678 568882659 /nfs/dbraw/zinc/88/26/59/568882659.db2.gz IBWZMZMWVHPCHE-UHFFFAOYSA-N 0 0 414.516 3.264 50 30 HGEARN C=CCn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000003555080 568915166 /nfs/dbraw/zinc/91/51/66/568915166.db2.gz CGUVUDDBXVFOMO-UHFFFAOYSA-N 0 0 412.427 3.426 50 30 HGEARN COCCCNC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O ZINC000217901313 568918690 /nfs/dbraw/zinc/91/86/90/568918690.db2.gz DVWNRCBOGHACRO-WSDLNYQXSA-N 0 0 420.465 3.326 50 30 biogenic HGEARN COC(=O)CC(c1cc2ccccc2[nH]c1=O)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217923388 568919971 /nfs/dbraw/zinc/91/99/71/568919971.db2.gz DDNGITNEZQVRHB-HNNXBMFYSA-N 0 0 403.390 3.066 50 30 biogenic HGEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3cc(C)c4ccccc4n3)CC2)o1 ZINC000031529301 568927419 /nfs/dbraw/zinc/92/74/19/568927419.db2.gz UXSHRTQEYUMOEN-UHFFFAOYSA-N 0 0 407.499 3.152 50 30 HGEARN COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000001413190 568933234 /nfs/dbraw/zinc/93/32/34/568933234.db2.gz JTKYWDUTPWLOTR-DYESRHJHSA-N 0 0 411.429 3.457 50 30 HGEARN C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC ZINC000097756719 568939747 /nfs/dbraw/zinc/93/97/47/568939747.db2.gz NFQPKFGMLZQNGV-FQEVSTJZSA-N 0 0 409.438 3.186 50 30 HGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000015577774 568951058 /nfs/dbraw/zinc/95/10/58/568951058.db2.gz VQAQIIHQLGMHPL-UHFFFAOYSA-N 0 0 403.891 3.251 50 30 HGEARN C[C@@H](Nc1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)Nc1cccc(C#N)c1 ZINC000012771463 568952043 /nfs/dbraw/zinc/95/20/43/568952043.db2.gz JJKQZUWUKKVOQT-OAHLLOKOSA-N 0 0 424.482 3.069 50 30 HGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3[N+](=O)[O-])sc2C1 ZINC000004280352 568958684 /nfs/dbraw/zinc/95/86/84/568958684.db2.gz IDZYFCATQVIHMD-UHFFFAOYSA-N 0 0 400.416 3.295 50 30 HGEARN C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccccc1 ZINC000007979508 568963414 /nfs/dbraw/zinc/96/34/14/568963414.db2.gz ANIAHZNWTAFPQG-UHFFFAOYSA-N 0 0 407.499 3.249 50 30 HGEARN C=CCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O ZINC000004419050 568963682 /nfs/dbraw/zinc/96/36/82/568963682.db2.gz QWKINHMREGAZIF-UHFFFAOYSA-N 0 0 402.560 3.223 50 30 HGEARN C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000004725625 568964246 /nfs/dbraw/zinc/96/42/46/568964246.db2.gz DLIFQSXDTKSCMP-AQTBWJFISA-N 0 0 408.479 3.368 50 30 HGEARN C=CCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC ZINC000006022459 568966842 /nfs/dbraw/zinc/96/68/42/568966842.db2.gz NOIWJGLCZSNLON-JYRVWZFOSA-N 0 0 411.277 3.129 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000008378472 568996003 /nfs/dbraw/zinc/99/60/03/568996003.db2.gz PNURQBZKNRGBQO-FQEVSTJZSA-N 0 0 409.438 3.073 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000008378354 568996028 /nfs/dbraw/zinc/99/60/28/568996028.db2.gz PNURQBZKNRGBQO-HXUWFJFHSA-N 0 0 409.438 3.073 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001060980 569006214 /nfs/dbraw/zinc/00/62/14/569006214.db2.gz BZITWHIYTIRNCI-UHFFFAOYSA-N 0 0 401.444 3.210 50 30 HGEARN C#CC1(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CCCCC1 ZINC000001045471 569006242 /nfs/dbraw/zinc/00/62/42/569006242.db2.gz KDTBDHHKCROJOS-UHFFFAOYSA-N 0 0 405.589 3.484 50 30 HGEARN C=CCN1C(=O)/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C(=O)NC1=S ZINC000001154179 569006337 /nfs/dbraw/zinc/00/63/37/569006337.db2.gz GXEWLAOQIABXDN-ZWSXMNCCSA-N 0 0 408.907 3.339 50 30 HGEARN C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O ZINC000001129236 569006358 /nfs/dbraw/zinc/00/63/58/569006358.db2.gz QKFPBJAYFNLVGR-MDWZMJQESA-N 0 0 412.261 3.223 50 30 HGEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002281167 569007081 /nfs/dbraw/zinc/00/70/81/569007081.db2.gz MIBQTRZICNLFMK-GDNBJRDFSA-N 0 0 414.556 3.458 50 30 HGEARN O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000001513527 569009877 /nfs/dbraw/zinc/00/98/77/569009877.db2.gz IFVUYHYXSSSMIV-KGENOOAVSA-N 0 0 424.438 3.160 50 30 HGEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000006166300 569016213 /nfs/dbraw/zinc/01/62/13/569016213.db2.gz LPNODYFJFWBEKO-XACIZNRCSA-N 0 0 414.410 3.269 50 30 biogenic HGEARN C=CCN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2cc(Br)ccc21 ZINC000101789427 569018930 /nfs/dbraw/zinc/01/89/30/569018930.db2.gz AEYSIVHGIAISOF-RURPWVQCSA-N 0 0 402.244 3.435 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1 ZINC000015890507 569019930 /nfs/dbraw/zinc/01/99/30/569019930.db2.gz NLDJFEOXFHFKQN-XCJAOTHZSA-N 0 0 424.563 3.046 50 30 HGEARN N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000012911399 569022035 /nfs/dbraw/zinc/02/20/35/569022035.db2.gz NRTJOTZTZLTQJM-UHFFFAOYSA-N 0 0 409.511 3.086 50 30 HGEARN C[C@H]1CCc2c(sc3ncn(CC(=O)N(CCC#N)Cc4ccco4)c(=O)c32)C1 ZINC000012934820 569026170 /nfs/dbraw/zinc/02/61/70/569026170.db2.gz ORSUROGJLLXIPF-AWEZNQCLSA-N 0 0 410.499 3.118 50 30 HGEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 ZINC000006904976 569031305 /nfs/dbraw/zinc/03/13/05/569031305.db2.gz OUFKYZGMKMXHBF-NTEUORMPSA-N 0 0 420.465 3.339 50 30 HGEARN CN(/N=C/c1ccc2c(c1)OCO2)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000006226903 569033513 /nfs/dbraw/zinc/03/35/13/569033513.db2.gz BLJAMAJGTWTXEM-HZHRSRAPSA-N 0 0 423.521 3.051 50 30 HGEARN CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1 ZINC000006249423 569034729 /nfs/dbraw/zinc/03/47/29/569034729.db2.gz 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C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccoc1C ZINC000006551292 569065395 /nfs/dbraw/zinc/06/53/95/569065395.db2.gz OJORWCTTWIBINO-UHFFFAOYSA-N 0 0 410.455 3.338 50 30 HGEARN C=CCN(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000006558631 569065651 /nfs/dbraw/zinc/06/56/51/569065651.db2.gz JSGSMHNCDLIETO-UHFFFAOYSA-N 0 0 418.515 3.136 50 30 HGEARN COc1cc(C#N)ccc1Oc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1 ZINC000089556293 569070195 /nfs/dbraw/zinc/07/01/95/569070195.db2.gz KJFXFWCYDJWSRO-UHFFFAOYSA-N 0 0 404.426 3.322 50 30 HGEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004311606 569071235 /nfs/dbraw/zinc/07/12/35/569071235.db2.gz XACRYJVXBDMEFF-SFHVURJKSA-N 0 0 405.366 3.361 50 30 HGEARN CN(C)S(=O)(=O)c1cccc(CSc2nc3ccccc3n2CCC#N)c1 ZINC000006651428 569082391 /nfs/dbraw/zinc/08/23/91/569082391.db2.gz QECZEOYVIURHFB-UHFFFAOYSA-N 0 0 400.529 3.493 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000006658954 569083638 /nfs/dbraw/zinc/08/36/38/569083638.db2.gz DMSKTFYHRHNVTD-DQBSXFRDSA-N 0 0 420.600 3.297 50 30 HGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 ZINC000006670148 569086733 /nfs/dbraw/zinc/08/67/33/569086733.db2.gz CGNGKGDRRCUGBX-UHFFFAOYSA-N 0 0 406.417 3.323 50 30 HGEARN CCNC(=O)N1CCS[C@@]12c1cc(OC)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036164173 569103077 /nfs/dbraw/zinc/10/30/77/569103077.db2.gz YBSJXXZCCFWYTA-JOCHJYFZSA-N 0 0 422.510 3.045 50 30 HGEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)C(C)C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167563 569103422 /nfs/dbraw/zinc/10/34/22/569103422.db2.gz HAMKKNMVSJWMLQ-QHCPKHFHSA-N 0 0 421.522 3.498 50 30 HGEARN C=CCn1c2ccc(C(F)(F)F)cc2nc(CCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1=O ZINC000006756667 569112778 /nfs/dbraw/zinc/11/27/78/569112778.db2.gz ZRSRDPBWMBXEKB-ZIAGYGMSSA-N 0 0 423.435 3.170 50 30 HGEARN CCn1c2nc(-c3ccc(Cl)cc3)ncc2c(=O)n(Cc2ccccc2C#N)c1=O ZINC000065057566 569163319 /nfs/dbraw/zinc/16/33/19/569163319.db2.gz AZJRQXKDPYBKFC-UHFFFAOYSA-N 0 0 417.856 3.213 50 30 HGEARN CCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2ccccc2F)n1 ZINC000007507749 569243511 /nfs/dbraw/zinc/24/35/11/569243511.db2.gz JTQJYVRGLSDCLE-UHFFFAOYSA-N 0 0 407.492 3.427 50 30 HGEARN N#CCCN(Cc1ccco1)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 ZINC000009909223 569251648 /nfs/dbraw/zinc/25/16/48/569251648.db2.gz DBYWMXSZYIMQQO-UHFFFAOYSA-N 0 0 418.482 3.443 50 30 HGEARN Cc1ccc(C(=O)N(C[C@@H](C)C#N)C2CC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000089651282 569261794 /nfs/dbraw/zinc/26/17/94/569261794.db2.gz CTUDROFGNDQBSG-INIZCTEOSA-N 0 0 411.527 3.238 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000017028494 569272042 /nfs/dbraw/zinc/27/20/42/569272042.db2.gz GIYIGOFMLVUBPI-BZHIBMDNSA-N 0 0 418.515 3.060 50 30 HGEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccco1 ZINC000252474855 569288112 /nfs/dbraw/zinc/28/81/12/569288112.db2.gz NMRSLALJSBRUFH-UHFFFAOYSA-N 0 0 415.453 3.354 50 30 HGEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000252609495 569298228 /nfs/dbraw/zinc/29/82/28/569298228.db2.gz HTEJJNXMARYUIF-UHFFFAOYSA-N 0 0 423.267 3.291 50 30 HGEARN C=CCn1c(C)cc(C(=O)CN(CC)CC(=O)Nc2ccc(NC(C)=O)cc2)c1C ZINC000007681141 569300402 /nfs/dbraw/zinc/30/04/02/569300402.db2.gz BQZHUMLRZNWPHU-UHFFFAOYSA-N 0 0 410.518 3.393 50 30 HGEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C ZINC000071770315 569359124 /nfs/dbraw/zinc/35/91/24/569359124.db2.gz OTBHQPRZABRZMT-WNZOUGAESA-N 0 0 416.489 3.272 50 30 HGEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2 ZINC000253500130 569382191 /nfs/dbraw/zinc/38/21/91/569382191.db2.gz XFMPZUDTDPMMJQ-PHOCDDKVSA-N 0 0 402.487 3.141 50 30 biogenic HGEARN CCN(CC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCc1ccc2c(c1)OCO2 ZINC000002355807 569385357 /nfs/dbraw/zinc/38/53/57/569385357.db2.gz DSWVTYUPQBFDCQ-INIZCTEOSA-N 0 0 417.469 3.128 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccccc1 ZINC000009222260 569391837 /nfs/dbraw/zinc/39/18/37/569391837.db2.gz HSDSVZHWSIYZTB-RKUFGEQTSA-N 0 0 423.476 3.380 50 30 HGEARN O=C(NCC#Cc1ccc(C(F)(F)F)cc1)NCC[S@](=O)Cc1ccccc1 ZINC000078992920 569422955 /nfs/dbraw/zinc/42/29/55/569422955.db2.gz OSUSALOBVIIHDN-MUUNZHRXSA-N 0 0 408.445 3.305 50 30 HGEARN C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNC(=O)Nc1ccc(OCC#N)cc1 ZINC000079021083 569424292 /nfs/dbraw/zinc/42/42/92/569424292.db2.gz BZERVBHQKXLMLK-PBHICJAKSA-N 0 0 418.494 3.471 50 30 HGEARN C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)Nc1ccc(OCC#N)cc1 ZINC000079021092 569424312 /nfs/dbraw/zinc/42/43/12/569424312.db2.gz BZERVBHQKXLMLK-WMLDXEAASA-N 0 0 418.494 3.471 50 30 HGEARN Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O ZINC000057489855 571050652 /nfs/dbraw/zinc/05/06/52/571050652.db2.gz NZVHKBOZKVBNRC-UHFFFAOYSA-N 0 0 416.462 3.033 50 30 HGEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1 ZINC000008654650 571098894 /nfs/dbraw/zinc/09/88/94/571098894.db2.gz TUTCMTVKNCIHFI-UHFFFAOYSA-N 0 0 422.441 3.096 50 30 HGEARN N#Cc1ccc(OCC(=O)OCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)cc1 ZINC000040057272 571145799 /nfs/dbraw/zinc/14/57/99/571145799.db2.gz YPUWOIUCKPVQSY-UHFFFAOYSA-N 0 0 416.437 3.182 50 30 HGEARN C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000040116564 571173983 /nfs/dbraw/zinc/17/39/83/571173983.db2.gz QVTISBIBIXHPSD-IBGZPJMESA-N 0 0 403.360 3.423 50 30 HGEARN C[C@H]1CCCC[C@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O ZINC000040118693 571174777 /nfs/dbraw/zinc/17/47/77/571174777.db2.gz YBAZFRKAAZVKJU-LIRRHRJNSA-N 0 0 408.424 3.381 50 30 HGEARN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C1=O ZINC000008993726 571208020 /nfs/dbraw/zinc/20/80/20/571208020.db2.gz YLWBSEJQTWHITR-NTEUORMPSA-N 0 0 424.272 3.061 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009301860 571246114 /nfs/dbraw/zinc/24/61/14/571246114.db2.gz BNUYNRZNRNCNKN-RHSMWYFYSA-N 0 0 414.439 3.414 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(OC)c(O)c3)C2)cc1 ZINC000009330095 571248658 /nfs/dbraw/zinc/24/86/58/571248658.db2.gz KTBUYWBJQCGESZ-QRQCRPRQSA-N 0 0 418.453 3.417 50 30 HGEARN C=CCc1ccc(OC[C@@H](O)CN2C(=O)CC3(CCCCC3)CC2=O)c(OC)c1 ZINC000070019587 571254529 /nfs/dbraw/zinc/25/45/29/571254529.db2.gz NIWZMZZFIPFSSP-SFHVURJKSA-N 0 0 401.503 3.263 50 30 HGEARN COc1ccc(-c2nnc(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)n2N)cc1 ZINC000009729777 571282769 /nfs/dbraw/zinc/28/27/69/571282769.db2.gz KDPTWZWAZUXTLD-HNNXBMFYSA-N 0 0 422.514 3.095 50 30 HGEARN CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc1C ZINC000010451951 571303088 /nfs/dbraw/zinc/30/30/88/571303088.db2.gz JTECTYXVNADLSR-UHFFFAOYSA-N 0 0 417.556 3.027 50 30 HGEARN CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc(N2CCOCC2)cc1 ZINC000008161416 132328122 /nfs/dbraw/zinc/32/81/22/132328122.db2.gz DAONGAJZXWLRQD-UHFFFAOYSA-N 0 0 410.543 3.016 50 30 HGEARN C=C(C)CN(CC)C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O ZINC000012034520 518594317 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CCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000020609009 520396792 /nfs/dbraw/zinc/39/67/92/520396792.db2.gz VGRXNIKCDWDMMM-HEHNFIMWSA-N 0 0 412.475 3.060 50 30 HGEARN CN(CC(=O)NCc1ccco1)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl ZINC000082055816 522404528 /nfs/dbraw/zinc/40/45/28/522404528.db2.gz LRFSQZBGVQUAIZ-UHFFFAOYSA-N 0 0 413.883 3.013 50 30 HGEARN COc1ccc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(F)cc2)cc1OC ZINC000027531277 523230951 /nfs/dbraw/zinc/23/09/51/523230951.db2.gz VWQUDJHJXDGHHY-UHFFFAOYSA-N 0 0 420.396 3.489 50 30 HGEARN COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000001413191 523270542 /nfs/dbraw/zinc/27/05/42/523270542.db2.gz JTKYWDUTPWLOTR-UWJYYQICSA-N 0 0 411.429 3.457 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102878696 523272213 /nfs/dbraw/zinc/27/22/13/523272213.db2.gz VNKZBENTLJZTIX-LFVOPCPISA-N 0 0 410.426 3.361 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000013161731 523277016 /nfs/dbraw/zinc/27/70/16/523277016.db2.gz OWSSSAQOGWFIIV-LJQANCHMSA-N 0 0 415.442 3.220 50 30 HGEARN COc1ccc(-c2noc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)n2)cc1 ZINC000021265979 523294172 /nfs/dbraw/zinc/29/41/72/523294172.db2.gz DGGFESMFCPURTF-ONNFQVAWSA-N 0 0 421.409 3.413 50 30 HGEARN COc1ccc(-n2c(SCC#N)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1 ZINC000033077727 523319870 /nfs/dbraw/zinc/31/98/70/523319870.db2.gz GYNLFZFOIRMSQD-UHFFFAOYSA-N 0 0 408.483 3.148 50 30 HGEARN COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N ZINC000012421239 523382257 /nfs/dbraw/zinc/38/22/57/523382257.db2.gz YBWSJPILOXXHFJ-UHFFFAOYSA-N 0 0 418.519 3.082 50 30 HGEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 ZINC000036628705 523408352 /nfs/dbraw/zinc/40/83/52/523408352.db2.gz JTSXBUFKYAMRPD-RMKNXTFCSA-N 0 0 404.426 3.281 50 30 HGEARN COc1ccc(C(=O)OC2=C(C(C)=O)N(C(C)C)S(=O)(=O)c3ccccc32)cc1 ZINC000021149352 523770033 /nfs/dbraw/zinc/77/00/33/523770033.db2.gz SWCDVCYDCSMSKK-UHFFFAOYSA-N 0 0 415.467 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30 HGEARN N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(F)cc32)cc1 ZINC000032926506 526685417 /nfs/dbraw/zinc/68/54/17/526685417.db2.gz SCJMHLFHBUSOCF-UHFFFAOYSA-N 0 0 409.442 3.314 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000101062556 527084401 /nfs/dbraw/zinc/08/44/01/527084401.db2.gz WHLXADDXNXJKMR-MRPLLJTBSA-N 0 0 403.188 3.067 50 30 HGEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1cccnc1 ZINC000020575624 527139258 /nfs/dbraw/zinc/13/92/58/527139258.db2.gz RQEPIJBTACAEBE-AQTBWJFISA-N 0 0 411.508 3.307 50 30 HGEARN COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 ZINC000000794759 536852304 /nfs/dbraw/zinc/85/23/04/536852304.db2.gz SQTTWUISZKOQOH-UHFFFAOYSA-N 0 0 420.469 3.469 50 30 HGEARN O=S(=O)(c1ccc(/N=C/c2ccc(Br)cc2)cc1)N1CCOCC1 ZINC000000672335 557050024 /nfs/dbraw/zinc/05/00/24/557050024.db2.gz GBUKCMVIAZYNKQ-CPNJWEJPSA-N 0 0 409.305 3.221 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000797819 557083638 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416.503 3.438 50 30 HGEARN COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004476365 557557253 /nfs/dbraw/zinc/55/72/53/557557253.db2.gz JVWDJOHHCFKQSM-QGZVFWFLSA-N 0 0 413.470 3.352 50 30 HGEARN Brc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000004477999 557557971 /nfs/dbraw/zinc/55/79/71/557557971.db2.gz JHXBWJYZBUQMER-DEDYPNTBSA-N 0 0 416.327 3.281 50 30 HGEARN Fc1ccc(Nc2nc(N=NCc3ccccc3F)nc(N3CCOCC3)n2)cc1 ZINC000004535520 557564318 /nfs/dbraw/zinc/56/43/18/557564318.db2.gz PSWBVNCFWGAHHN-YDZHTSKRSA-N 0 0 411.416 3.176 50 30 HGEARN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1O)C1c3ccccc3C2c2ccccc21 ZINC000004545757 557565662 /nfs/dbraw/zinc/56/56/62/557565662.db2.gz NFKLJFOPFDJIRZ-VFHOGBNHSA-N 0 0 410.429 3.324 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccnc2)c1 ZINC000004632424 557574542 /nfs/dbraw/zinc/57/45/42/557574542.db2.gz WYIIUTQYDRSOTH-FQEVSTJZSA-N 0 0 410.470 3.484 50 30 HGEARN CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1ccccc1NC2=O ZINC000004728683 557587673 /nfs/dbraw/zinc/58/76/73/557587673.db2.gz IVTKDSMGVSDHIM-QHCPKHFHSA-N 0 0 410.470 3.062 50 30 HGEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc(OC)c1OC ZINC000004776993 557596999 /nfs/dbraw/zinc/59/69/99/557596999.db2.gz SPDQKLVJZONSCA-MRXNPFEDSA-N 0 0 402.476 3.048 50 30 HGEARN COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC[C@@H]3CCCO3)cc2)cc1 ZINC000005041993 557628931 /nfs/dbraw/zinc/62/89/31/557628931.db2.gz FOEVNTIXABIFRZ-KRWDZBQOSA-N 0 0 421.544 3.373 50 30 HGEARN Cc1c(NCc2ccc(OC(F)F)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000005676979 557668369 /nfs/dbraw/zinc/66/83/69/557668369.db2.gz JALWHXVFTLXOPR-YWDKAZLUSA-N 0 0 404.373 3.266 50 30 HGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006002132 557683912 /nfs/dbraw/zinc/68/39/12/557683912.db2.gz DRCNIRNCXABRHY-INIZCTEOSA-N 0 0 413.499 3.464 50 30 HGEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc21 ZINC000002368937 557698454 /nfs/dbraw/zinc/69/84/54/557698454.db2.gz DHCKONZIZZXZQT-LGJNPRDNSA-N 0 0 401.474 3.220 50 30 HGEARN CCn1nc(C)cc1C(=O)ONC(=N)COc1ccc(C2SCCS2)cc1 ZINC000006451380 557703078 /nfs/dbraw/zinc/70/30/78/557703078.db2.gz CGVXUQAUBUZPRR-UHFFFAOYSA-N 0 0 406.533 3.198 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002702486 557742689 /nfs/dbraw/zinc/74/26/89/557742689.db2.gz DSPHVRMBSCHYKZ-HOCLYGCPSA-N 0 0 401.444 3.363 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)ccc1O ZINC000009015112 557819348 /nfs/dbraw/zinc/81/93/48/557819348.db2.gz FMKXMYWCBRNXTE-INIZCTEOSA-N 0 0 418.243 3.371 50 30 HGEARN N#Cc1c(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cn2ccccc12 ZINC000022914853 557857641 /nfs/dbraw/zinc/85/76/41/557857641.db2.gz HQZGLMPLZGMICW-UHFFFAOYSA-N 0 0 407.905 3.221 50 30 HGEARN O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCOCC1 ZINC000019873637 558299671 /nfs/dbraw/zinc/29/96/71/558299671.db2.gz MJFRHIDELOQMJL-MOHJPFBDSA-N 0 0 405.376 3.342 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000020025069 558322254 /nfs/dbraw/zinc/32/22/54/558322254.db2.gz DAUXUSPIJWCNTO-NRFANRHFSA-N 0 0 424.472 3.126 50 30 HGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1 ZINC000020028872 558323158 /nfs/dbraw/zinc/32/31/58/558323158.db2.gz YOFAULBFRAUSAG-JOCHJYFZSA-N 0 0 410.514 3.301 50 30 HGEARN O=c1[nH]c2sc3c(c2c(=O)n1N=Cc1ccc(Br)cc1)CCCC3 ZINC000020100263 558331731 /nfs/dbraw/zinc/33/17/31/558331731.db2.gz IYFTZUIRENJSIP-DJKKODMXSA-N 0 0 404.289 3.275 50 30 HGEARN COc1ccc(NC(=NS(=O)(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000012437244 558409224 /nfs/dbraw/zinc/40/92/24/558409224.db2.gz LRUYESRKIUKTFR-UHFFFAOYSA-N 0 0 411.487 3.371 50 30 HGEARN CCc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000004384561 558483943 /nfs/dbraw/zinc/48/39/43/558483943.db2.gz BAQHBIGFLTXVPW-LJQANCHMSA-N 0 0 400.482 3.470 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F ZINC000012970109 558488636 /nfs/dbraw/zinc/48/86/36/558488636.db2.gz ZMHGXMOWYLUALS-RNODOKPDSA-N 0 0 411.429 3.374 50 30 HGEARN O=[N+]([O-])c1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000004402096 558499181 /nfs/dbraw/zinc/49/91/81/558499181.db2.gz SVNOKVLWBFXZIQ-RCCKNPSSSA-N 0 0 410.482 3.206 50 30 HGEARN Cc1ccccc1SCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013039615 558506342 /nfs/dbraw/zinc/50/63/42/558506342.db2.gz BTCHJCQFEYABJU-UHFFFAOYSA-N 0 0 403.529 3.196 50 30 HGEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000013116542 558516540 /nfs/dbraw/zinc/51/65/40/558516540.db2.gz LMLAXPPOLPNFGW-GOTYSUTNSA-N 0 0 415.490 3.492 50 30 HGEARN O=C(Oc1ccc(C=NNc2nc(O)cs2)cc1)c1ccc(Br)cc1 ZINC000013941901 558604607 /nfs/dbraw/zinc/60/46/07/558604607.db2.gz KUCPJWIYCPYDFB-DJKKODMXSA-N 0 0 418.272 3.221 50 30 HGEARN O=C(Cc1ccc2c(c1)CCCC2)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014022171 558614050 /nfs/dbraw/zinc/61/40/50/558614050.db2.gz IYURCVAGFLUYAY-UHFFFAOYSA-N 0 0 411.527 3.217 50 30 HGEARN CCOC(=O)N=C(NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 ZINC000014729817 558665078 /nfs/dbraw/zinc/66/50/78/558665078.db2.gz CNZVFKLBPLRJAS-UHFFFAOYSA-N 0 0 410.478 3.340 50 30 HGEARN C#CCOc1ccc(CCNC(=O)Nc2ccccc2-c2nnnn2C2CC2)cc1 ZINC000072278479 558704802 /nfs/dbraw/zinc/70/48/02/558704802.db2.gz FDVKVXZUJZJCGQ-UHFFFAOYSA-N 0 0 402.458 3.051 50 30 HGEARN COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894415 558761004 /nfs/dbraw/zinc/76/10/04/558761004.db2.gz LSVJOVRKUPKVMV-HTSCIXTASA-N 0 0 422.572 3.267 50 30 HGEARN CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN(CCO)CCC#N ZINC000072309010 558771869 /nfs/dbraw/zinc/77/18/69/558771869.db2.gz SBCQWXUEVCSKMK-UHFFFAOYSA-N 0 0 415.515 3.047 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000016944233 558809735 /nfs/dbraw/zinc/80/97/35/558809735.db2.gz WKTMFMOYMILZJT-FQEVSTJZSA-N 0 0 411.454 3.324 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017160266 558824380 /nfs/dbraw/zinc/82/43/80/558824380.db2.gz MUPJGKVXBOPCBD-QGZVFWFLSA-N 0 0 400.387 3.111 50 30 HGEARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000000650551 558829806 /nfs/dbraw/zinc/82/98/06/558829806.db2.gz GFYGVIBNZGKTOU-FQEVSTJZSA-N 0 0 423.429 3.421 50 30 HGEARN CC[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000033048810 558886088 /nfs/dbraw/zinc/88/60/88/558886088.db2.gz OCEYEQSOMXRNAN-HXUWFJFHSA-N 0 0 420.513 3.380 50 30 HGEARN COc1ccc(NC(=O)CON=C(N)c2ccc(Oc3ccc(F)cc3)nc2)cc1 ZINC000058023240 558896065 /nfs/dbraw/zinc/89/60/65/558896065.db2.gz ZFNVQWMRKYUVIZ-UHFFFAOYSA-N 0 0 410.405 3.297 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)C3CC3)CC2)cc1 ZINC000011217271 558992290 /nfs/dbraw/zinc/99/22/90/558992290.db2.gz MTIHUEUEYLQMIY-QFIPXVFZSA-N 0 0 423.538 3.226 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccc(F)c1 ZINC000004736320 559035610 /nfs/dbraw/zinc/03/56/10/559035610.db2.gz DARCZJIAGQNRNE-UHFFFAOYSA-N 0 0 404.496 3.415 50 30 HGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(Br)c1 ZINC000004770887 559057346 /nfs/dbraw/zinc/05/73/46/559057346.db2.gz ZMNHTSDJSUZOFO-CQSZACIVSA-N 0 0 410.239 3.443 50 30 HGEARN O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)N1CCOCC1 ZINC000100015079 559128591 /nfs/dbraw/zinc/12/85/91/559128591.db2.gz NVIAYHHQGMAWRB-RGVLZGJSSA-N 0 0 415.298 3.471 50 30 HGEARN C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccccc1C#N ZINC000014157203 559154165 /nfs/dbraw/zinc/15/41/65/559154165.db2.gz NZDMYGPAGSKPRU-MRXNPFEDSA-N 0 0 420.469 3.373 50 30 HGEARN COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000100279899 559191787 /nfs/dbraw/zinc/19/17/87/559191787.db2.gz JJZOINXDVDKCPP-AEKNLGIRSA-N 0 0 415.446 3.202 50 30 HGEARN CN(C)S(=O)(=O)c1cccc(NC(=S)NN=C2C3CC4CC(C3)CC2C4)c1 ZINC000004882888 559197485 /nfs/dbraw/zinc/19/74/85/559197485.db2.gz JATPRZLJIQMPLJ-UHFFFAOYSA-N 0 0 406.577 3.035 50 30 HGEARN COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)sc1-2 ZINC000004949941 559214959 /nfs/dbraw/zinc/21/49/59/559214959.db2.gz VUEWGTIRBCKQAY-JOCHJYFZSA-N 0 0 410.495 3.488 50 30 HGEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100564495 559227987 /nfs/dbraw/zinc/22/79/87/559227987.db2.gz LNNAXVNMELJEBO-FCQUAONHSA-N 0 0 421.478 3.292 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(F)c1 ZINC000005137739 559251362 /nfs/dbraw/zinc/25/13/62/559251362.db2.gz NUNHEFQAERUSIN-NHFJDJAPSA-N 0 0 415.428 3.120 50 30 HGEARN COCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c1=O ZINC000005180303 559289365 /nfs/dbraw/zinc/28/93/65/559289365.db2.gz YJCDOSQUVYDQSD-AFUMVMLFSA-N 0 0 412.453 3.213 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005307177 560563545 /nfs/dbraw/zinc/56/35/45/560563545.db2.gz PTIMZGIUDIRISO-FWRKBDRZSA-N 0 0 424.563 3.393 50 30 HGEARN N#Cc1ccsc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000005298935 560563960 /nfs/dbraw/zinc/56/39/60/560563960.db2.gz QJCRAYYLVSCKJS-JTQLQIEISA-N 0 0 401.922 3.126 50 30 HGEARN N#Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000005416485 560584660 /nfs/dbraw/zinc/58/46/60/560584660.db2.gz OIUGJKLTZNDLPN-UHFFFAOYSA-N 0 0 410.385 3.129 50 30 HGEARN COc1cc2c(cc1OC)C(=CC(=O)C1CCN(C(=O)c3ccccc3)CC1)NCC2 ZINC000005423362 560585371 /nfs/dbraw/zinc/58/53/71/560585371.db2.gz CSCBUELQKROISP-PGMHBOJBSA-N 0 0 420.509 3.312 50 30 HGEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000005490712 560597421 /nfs/dbraw/zinc/59/74/21/560597421.db2.gz YAJRKBWQTXINPW-MOBKVPTQSA-N 0 0 420.509 3.139 50 30 HGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000017746933 560725382 /nfs/dbraw/zinc/72/53/82/560725382.db2.gz MDVRRCABXVFVOC-HXUWFJFHSA-N 0 0 411.454 3.319 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000100937981 560763410 /nfs/dbraw/zinc/76/34/10/560763410.db2.gz NAQBCRAHCFNUMH-BCJLPTRNSA-N 0 0 407.344 3.251 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccs3)C2)cc1OC ZINC000018198915 560783644 /nfs/dbraw/zinc/78/36/44/560783644.db2.gz UVIQTFSHOLETCT-HXPMCKFVSA-N 0 0 423.498 3.355 50 30 HGEARN Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101667158 560798247 /nfs/dbraw/zinc/79/82/47/560798247.db2.gz VNHSCJLCNLMYLP-DXNFXHBHSA-N 0 0 400.953 3.296 50 30 HGEARN CCCCCCCCC(=O)Nc1cc2nc3c(nc2cc1C)c(=O)n(C)c(=O)n3C ZINC000059089257 560808947 /nfs/dbraw/zinc/80/89/47/560808947.db2.gz BSRHFYMTNIKWMT-UHFFFAOYSA-N 0 0 411.506 3.178 50 30 HGEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102433411 560811123 /nfs/dbraw/zinc/81/11/23/560811123.db2.gz AAKIVSYPQBEFNF-SELCWUDQSA-N 0 0 405.385 3.251 50 30 HGEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102433405 560811161 /nfs/dbraw/zinc/81/11/61/560811161.db2.gz AAKIVSYPQBEFNF-GHNGSUTGSA-N 0 0 405.385 3.251 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000102487476 560811938 /nfs/dbraw/zinc/81/19/38/560811938.db2.gz BEEDLDNFHQNDQD-GROYHEBESA-N 0 0 408.435 3.484 50 30 HGEARN CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102543593 560814625 /nfs/dbraw/zinc/81/46/25/560814625.db2.gz LBGQXVBLUHFWSD-XJUSPUEMSA-N 0 0 420.556 3.071 50 30 HGEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102525037 560815975 /nfs/dbraw/zinc/81/59/75/560815975.db2.gz FFVCHWSYPFFTMT-CGZQDKKZSA-N 0 0 412.511 3.415 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102641234 560819691 /nfs/dbraw/zinc/81/96/91/560819691.db2.gz AWZVAVHPTXSBKV-WMZGQSCCSA-N 0 0 423.465 3.305 50 30 HGEARN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102749401 560824310 /nfs/dbraw/zinc/82/43/10/560824310.db2.gz LBVWJJFZSXLIIQ-YDJIHCHBSA-N 0 0 418.453 3.052 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1 ZINC000102753365 560825739 /nfs/dbraw/zinc/82/57/39/560825739.db2.gz NPKGMXDBZQJTDH-NHFXJNLRSA-N 0 0 420.444 3.193 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102799963 560828370 /nfs/dbraw/zinc/82/83/70/560828370.db2.gz ADCHSNNWYTYDIP-BCTIHFFESA-N 0 0 408.410 3.196 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000102891850 560833097 /nfs/dbraw/zinc/83/30/97/560833097.db2.gz ZIQMJNJBOYZGAK-JHSICFKJSA-N 0 0 411.454 3.370 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102897381 560834784 /nfs/dbraw/zinc/83/47/84/560834784.db2.gz KKJANAWXYZLCHF-JBCNATCCSA-N 0 0 423.465 3.415 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c(C)c1 ZINC000102929893 560835922 /nfs/dbraw/zinc/83/59/22/560835922.db2.gz LNBKKEKSMCYJLG-JBCNATCCSA-N 0 0 415.449 3.416 50 30 HGEARN O=C(N/C(=N/c1ccc2c(c1)OCCO2)NCc1ccncc1)c1cccc(F)c1 ZINC000045939951 568421696 /nfs/dbraw/zinc/42/16/96/568421696.db2.gz SQSXGMYKTIIBRZ-UHFFFAOYSA-N 0 0 406.417 3.199 50 30 HGEARN CCCN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2cccc(OC)c2)CC1 ZINC000046022052 568424126 /nfs/dbraw/zinc/42/41/26/568424126.db2.gz XNAMTTUJPSPAFN-UHFFFAOYSA-N 0 0 410.518 3.198 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1C)CC(=O)N2 ZINC000046074478 568426861 /nfs/dbraw/zinc/42/68/61/568426861.db2.gz XAIHNMGAJNZZGF-JTQLQIEISA-N 0 0 404.879 3.074 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)cc2)cc1 ZINC000046128282 568428981 /nfs/dbraw/zinc/42/89/81/568428981.db2.gz SAXQTOJLIVIYFY-UHFFFAOYSA-N 0 0 406.417 3.405 50 30 HGEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccccc2)cc(OC)c1OC ZINC000046128964 568429083 /nfs/dbraw/zinc/42/90/83/568429083.db2.gz HBRTXJWTBYICBT-QGZVFWFLSA-N 0 0 413.474 3.089 50 30 HGEARN COc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@@H]2CCCO2)c1 ZINC000046129612 568429121 /nfs/dbraw/zinc/42/91/21/568429121.db2.gz NGBANKOYCPYRPK-SFHVURJKSA-N 0 0 413.474 3.089 50 30 HGEARN Cc1ccc(C)c(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)c1 ZINC000046134029 568429715 /nfs/dbraw/zinc/42/97/15/568429715.db2.gz RDWCLLULIMTMLC-UHFFFAOYSA-N 0 0 408.546 3.450 50 30 HGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2C)cc1 ZINC000046133575 568429723 /nfs/dbraw/zinc/42/97/23/568429723.db2.gz FOMYEGZSWFNQDU-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)c1 ZINC000046134284 568429883 /nfs/dbraw/zinc/42/98/83/568429883.db2.gz CHDZTKIHQFUOFQ-UHFFFAOYSA-N 0 0 408.546 3.396 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(F)cc(F)c2)cc1 ZINC000046133182 568430304 /nfs/dbraw/zinc/43/03/04/568430304.db2.gz LKRWNUQDUWINCQ-SFHVURJKSA-N 0 0 417.412 3.128 50 30 HGEARN Cc1c(C(=O)NCCCc2nn3c(nc(C)cc3C)c2C#N)oc2c1C(=O)CCC2 ZINC000048287672 568434709 /nfs/dbraw/zinc/43/47/09/568434709.db2.gz JHHNFESLOJNOCR-UHFFFAOYSA-N 0 0 405.458 3.001 50 30 HGEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000113563360 568453114 /nfs/dbraw/zinc/45/31/14/568453114.db2.gz QUKOATFSHYGWLS-MRXNPFEDSA-N 0 0 403.467 3.017 50 30 HGEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1C ZINC000113563667 568453139 /nfs/dbraw/zinc/45/31/39/568453139.db2.gz XMCAZPFKABFHHK-QGZVFWFLSA-N 0 0 417.494 3.326 50 30 HGEARN CCc1nnc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)s1 ZINC000000787953 568477675 /nfs/dbraw/zinc/47/76/75/568477675.db2.gz CPZSSKRFNYKLOK-UHFFFAOYSA-N 0 0 403.515 3.408 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000000795071 568480981 /nfs/dbraw/zinc/48/09/81/568480981.db2.gz BUYQAEINGYVCSH-IFXJQAMLSA-N 0 0 413.426 3.141 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccccc2c1=O ZINC000002849175 568509777 /nfs/dbraw/zinc/50/97/77/568509777.db2.gz CLWJXXCIIXTXKA-UHFFFAOYSA-N 0 0 411.483 3.331 50 30 HGEARN CCOc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000020113744 568589154 /nfs/dbraw/zinc/58/91/54/568589154.db2.gz GXOJLZMYHAATTJ-GOSISDBHSA-N 0 0 423.465 3.247 50 30 biogenic HGEARN COc1cccc([C@H]2CC(=O)NC(NC(=O)c3ccc(OC(F)F)cc3)=N2)c1OC ZINC000020530883 568626778 /nfs/dbraw/zinc/62/67/78/568626778.db2.gz CXKBLVYABQYKKH-CQSZACIVSA-N 0 0 419.384 3.227 50 30 HGEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc2c(c1)OCO2 ZINC000095483064 568634970 /nfs/dbraw/zinc/63/49/70/568634970.db2.gz OGIFWKMHCSQLGM-LJQANCHMSA-N 0 0 401.422 3.459 50 30 HGEARN O=C1c2cc(Br)ccc2SC/C1=C\c1cnc(N2CCOCC2)nc1 ZINC000096035582 568687234 /nfs/dbraw/zinc/68/72/34/568687234.db2.gz BUDJPXMBSUSQQY-NTUHNPAUSA-N 0 0 418.316 3.448 50 30 HGEARN COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000000849311 568710958 /nfs/dbraw/zinc/71/09/58/568710958.db2.gz XNPAVFLFDBBLRK-BLRPHQBRSA-N 0 0 415.446 3.202 50 30 HGEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 ZINC000012421037 568720754 /nfs/dbraw/zinc/72/07/54/568720754.db2.gz HHJWGGJHIKNGSG-UHFFFAOYSA-N 0 0 402.520 3.480 50 30 HGEARN CC(C)C(=O)NCCc1csc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 ZINC000096373136 568740570 /nfs/dbraw/zinc/74/05/70/568740570.db2.gz FAJRDZONRAJYIR-SFHVURJKSA-N 0 0 410.543 3.349 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)c(Br)c1)CC(=O)N2 ZINC000086057998 568753952 /nfs/dbraw/zinc/75/39/52/568753952.db2.gz JTPRSPQCMIXPDX-VIFPVBQESA-N 0 0 410.268 3.424 50 30 HGEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCC)cc3)nn2c1=O ZINC000002520502 568779512 /nfs/dbraw/zinc/77/95/12/568779512.db2.gz KHUSPRBKWZWCLG-RGEXLXHISA-N 0 0 405.479 3.329 50 30 HGEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C ZINC000002631944 568791220 /nfs/dbraw/zinc/79/12/20/568791220.db2.gz HJWKBEZUSZYAEJ-UHFFFAOYSA-N 0 0 402.403 3.256 50 30 HGEARN CCOC(=O)Nc1ccc2c(COC(=O)COc3ccc(C#N)cc3)cc(=O)oc2c1 ZINC000002634888 568791920 /nfs/dbraw/zinc/79/19/20/568791920.db2.gz HPWNQIGKFGNGLD-UHFFFAOYSA-N 0 0 422.393 3.355 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N ZINC000002636487 568792187 /nfs/dbraw/zinc/79/21/87/568792187.db2.gz WPRIFEWCXXZGHY-MRXNPFEDSA-N 0 0 413.334 3.112 50 30 HGEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C ZINC000257359127 568818220 /nfs/dbraw/zinc/81/82/20/568818220.db2.gz YOLRNVJDBSRWRR-PHQLMMFBSA-N 0 0 418.505 3.496 50 30 HGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001187199 568822473 /nfs/dbraw/zinc/82/24/73/568822473.db2.gz WCZGAIFWJYPTRW-SFHVURJKSA-N 0 0 410.382 3.261 50 30 HGEARN COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000003348852 568885092 /nfs/dbraw/zinc/88/50/92/568885092.db2.gz ZRYDLIVIKOBWHF-QGZVFWFLSA-N 0 0 414.845 3.198 50 30 HGEARN C[C@H](C#N)OC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000003358221 568887245 /nfs/dbraw/zinc/88/72/45/568887245.db2.gz VMNHOHOWJJQQDH-GFCCVEGCSA-N 0 0 404.451 3.082 50 30 HGEARN N#CCOC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O ZINC000003421572 568900026 /nfs/dbraw/zinc/90/00/26/568900026.db2.gz XZECXRICSHOGPJ-UHFFFAOYSA-N 0 0 415.371 3.463 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@@H]1COc2ccccc2O1 ZINC000003490986 568909400 /nfs/dbraw/zinc/90/94/00/568909400.db2.gz OJHRCJKLPJCTQZ-HNNXBMFYSA-N 0 0 413.459 3.004 50 30 HGEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc21 ZINC000001271259 568909871 /nfs/dbraw/zinc/90/98/71/568909871.db2.gz RURBUSXXXQOGQV-ZGUVFNMESA-N 0 0 402.458 3.283 50 30 HGEARN N#Cc1ccc(N2CCN(C(=O)c3ccc(N4CCc5ccccc5C4)cc3)CC2)nc1 ZINC000058401983 568916488 /nfs/dbraw/zinc/91/64/88/568916488.db2.gz MSHYFQPNVDRJEZ-UHFFFAOYSA-N 0 0 423.520 3.478 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1 ZINC000004148405 568916588 /nfs/dbraw/zinc/91/65/88/568916588.db2.gz JWLSCWOLRSQPEN-FPOVZHCZSA-N 0 0 413.495 3.377 50 30 HGEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CCOc2cccc(Cl)c2)CC1 ZINC000025856315 568924858 /nfs/dbraw/zinc/92/48/58/568924858.db2.gz SYBDWZAKULZGLW-UHFFFAOYSA-N 0 0 400.866 3.195 50 30 HGEARN CNc1nc(N=NCc2ccc(OC(C)=O)c(OC)c2)nc(Nc2ccccc2)n1 ZINC000004181393 568949328 /nfs/dbraw/zinc/94/93/28/568949328.db2.gz MQFCOGKHWSLCKC-WSDLNYQXSA-N 0 0 407.434 3.037 50 30 HGEARN Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccccc3F)CC2)nc(C(C)C)n1 ZINC000012768556 568949823 /nfs/dbraw/zinc/94/98/23/568949823.db2.gz UAOZOLZCIJFXPQ-UHFFFAOYSA-N 0 0 424.524 3.116 50 30 HGEARN C=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)cs1 ZINC000004229253 568952877 /nfs/dbraw/zinc/95/28/77/568952877.db2.gz ZODBUEYXUFSRTI-VOBQZIQPSA-N 0 0 408.520 3.268 50 30 HGEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O ZINC000004249484 568954291 /nfs/dbraw/zinc/95/42/91/568954291.db2.gz LKGYNPXLXCTCGE-CYBMUJFWSA-N 0 0 413.909 3.222 50 30 HGEARN CC(=O)N(c1cc(C)cc(C)c1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O ZINC000004281636 568958794 /nfs/dbraw/zinc/95/87/94/568958794.db2.gz TWOLZMGNEIVBBQ-UHFFFAOYSA-N 0 0 404.466 3.279 50 30 HGEARN CC(C)c1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004291649 568959749 /nfs/dbraw/zinc/95/97/49/568959749.db2.gz YMPWJQHEKGIUOZ-GOSISDBHSA-N 0 0 407.514 3.408 50 30 HGEARN N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000004301929 568960143 /nfs/dbraw/zinc/96/01/43/568960143.db2.gz PHILOYGRVPIFGY-UHFFFAOYSA-N 0 0 402.454 3.494 50 30 HGEARN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OC)C1=O ZINC000004648651 568964020 /nfs/dbraw/zinc/96/40/20/568964020.db2.gz OEZJSDSHKWEZJE-MDWZMJQESA-N 0 0 412.261 3.223 50 30 HGEARN O=C(OCC#CCSc1nnc(-c2ccco2)o1)c1cc2ccccc2oc1=O ZINC000004776403 568964194 /nfs/dbraw/zinc/96/41/94/568964194.db2.gz VDZKMSWCYQTWLN-UHFFFAOYSA-N 0 0 408.391 3.389 50 30 HGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCc3ccccc3)c2C)c1 ZINC000025963411 568967277 /nfs/dbraw/zinc/96/72/77/568967277.db2.gz IXOYTTHJWORRPZ-UHFFFAOYSA-N 0 0 417.465 3.051 50 30 HGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnnn2C2CC2)c1C#N ZINC000008232669 568984526 /nfs/dbraw/zinc/98/45/26/568984526.db2.gz IPEUPMPTMQCLJC-UHFFFAOYSA-N 0 0 407.503 3.077 50 30 HGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000006072785 568992856 /nfs/dbraw/zinc/99/28/56/568992856.db2.gz UZNAZOJJGSTXDE-DTOZUZIGSA-N 0 0 414.410 3.269 50 30 biogenic HGEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012786099 568996521 /nfs/dbraw/zinc/99/65/21/568996521.db2.gz VBJZONGMSQWFGU-UHFFFAOYSA-N 0 0 411.502 3.094 50 30 HGEARN C=CCN(Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O ZINC000012940131 568997443 /nfs/dbraw/zinc/99/74/43/568997443.db2.gz VVEDCBTVPOJYJI-UHFFFAOYSA-N 0 0 403.891 3.338 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N2 ZINC000013362717 568999051 /nfs/dbraw/zinc/99/90/51/568999051.db2.gz XTDZUUNSUKKTKK-MRXNPFEDSA-N 0 0 413.499 3.451 50 30 HGEARN C=CCn1c(=O)c2ccccc2nc1NN=C1C(=O)Nc2ccc(Br)cc21 ZINC000015776875 568999605 /nfs/dbraw/zinc/99/96/05/568999605.db2.gz YTTZFPIEPAMBFU-UHFFFAOYSA-N 0 0 424.258 3.113 50 30 HGEARN C[C@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000006103323 569002628 /nfs/dbraw/zinc/00/26/28/569002628.db2.gz JVGKPOFKODNCTH-HNNXBMFYSA-N 0 0 401.422 3.012 50 30 HGEARN Cc1[nH]c(C(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000085598092 569003842 /nfs/dbraw/zinc/00/38/42/569003842.db2.gz KTIHQDAWWCWNEP-UHFFFAOYSA-N 0 0 400.504 3.176 50 30 HGEARN C=C(Cl)CSc1nnc(CNC(=O)c2cccnc2)n1-c1ccc(OC)cc1 ZINC000014999877 569004087 /nfs/dbraw/zinc/00/40/87/569004087.db2.gz SZUOAMZBDYOZDJ-UHFFFAOYSA-N 0 0 415.906 3.446 50 30 HGEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cccc(C)c2)CC1=O ZINC000016903579 569005470 /nfs/dbraw/zinc/00/54/70/569005470.db2.gz TUNNGAUCFZHTNT-RBUKOAKNSA-N 0 0 405.498 3.287 50 30 HGEARN C=CCn1c(Cc2csc(N)n2)nnc1SCc1ccc(C(=O)OC)cc1 ZINC000000938776 569006151 /nfs/dbraw/zinc/00/61/51/569006151.db2.gz YAWNXNWYNJTZJJ-UHFFFAOYSA-N 0 0 401.517 3.173 50 30 HGEARN C#CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000000979804 569006180 /nfs/dbraw/zinc/00/61/80/569006180.db2.gz XNWVRDVKAFDEEO-MHWRWJLKSA-N 0 0 411.395 3.460 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cccc(OC)c2)C1=O ZINC000001051254 569006288 /nfs/dbraw/zinc/00/62/88/569006288.db2.gz QUWQQTITAKJSQA-FQEVSTJZSA-N 0 0 416.271 3.451 50 30 HGEARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000001505590 569006753 /nfs/dbraw/zinc/00/67/53/569006753.db2.gz DSELTZXUKQFMKM-UHFFFAOYSA-N 0 0 412.496 3.184 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cccnc1 ZINC000002448171 569007389 /nfs/dbraw/zinc/00/73/89/569007389.db2.gz DQERLFJMBVYINW-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(F)cc2)NCc2ccccn2)cc1 ZINC000015828057 569011726 /nfs/dbraw/zinc/01/17/26/569011726.db2.gz HHTGHEOPHIFHHP-UHFFFAOYSA-N 0 0 419.460 3.064 50 30 HGEARN C=CC[C@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@@]32C)OCCO4)[C@@H]1O ZINC000253589905 569013409 /nfs/dbraw/zinc/01/34/09/569013409.db2.gz AKACFWMKYJMPSU-RFOVXIPZSA-N 0 0 420.546 3.123 50 30 HGEARN C=CCn1c(S[C@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1ccncc1 ZINC000020173248 569018667 /nfs/dbraw/zinc/01/86/67/569018667.db2.gz SVXFOOYQWXHZBM-CYBMUJFWSA-N 0 0 401.521 3.195 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)C1CCCCC1 ZINC000015890509 569019935 /nfs/dbraw/zinc/01/99/35/569019935.db2.gz NLDJFEOXFHFKQN-FWRKBDRZSA-N 0 0 424.563 3.046 50 30 HGEARN CCOc1cc(/C=C2\S/C(=N\C)N(C)C2=O)c(Br)cc1OC(C)=O ZINC000015989933 569025332 /nfs/dbraw/zinc/02/53/32/569025332.db2.gz KSBWQSQABTVFGA-RCMPXGMESA-N 0 0 413.293 3.305 50 30 HGEARN CCN(CC)c1ccc(C=NNC(N)=N[N+](=O)[O-])c(OCc2ccc(Cl)cc2)c1 ZINC000006205307 569032980 /nfs/dbraw/zinc/03/29/80/569032980.db2.gz ZJUQZOIHJNWCAU-WSDLNYQXSA-N 0 0 418.885 3.195 50 30 HGEARN CN(CC(=O)Nc1ccccc1Cc1ccccc1)S(=O)(=O)c1ccccc1C#N ZINC000012978410 569042608 /nfs/dbraw/zinc/04/26/08/569042608.db2.gz BITIDUUBBAWBGM-UHFFFAOYSA-N 0 0 419.506 3.408 50 30 HGEARN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccccc1C#N ZINC000006377002 569045505 /nfs/dbraw/zinc/04/55/05/569045505.db2.gz GKKGDFCNHQUHJH-IBGZPJMESA-N 0 0 413.861 3.148 50 30 HGEARN CNc1snc(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000016551781 569058714 /nfs/dbraw/zinc/05/87/14/569058714.db2.gz YVCWSUQIMNALRR-SECBINFHSA-N 0 0 404.517 3.347 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000006498914 569061442 /nfs/dbraw/zinc/06/14/42/569061442.db2.gz URTOGTLCYVIIDU-FQEVSTJZSA-N 0 0 410.470 3.484 50 30 HGEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccccc1 ZINC000006764282 569114416 /nfs/dbraw/zinc/11/44/16/569114416.db2.gz BRNADAHVGNVCOC-UHFFFAOYSA-N 0 0 415.471 3.131 50 30 HGEARN COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000006786982 569121989 /nfs/dbraw/zinc/12/19/89/569121989.db2.gz VEMXZOFVXJRZPX-HNNXBMFYSA-N 0 0 413.499 3.382 50 30 HGEARN C=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccccc3OC)cc2)on1 ZINC000065027316 569155976 /nfs/dbraw/zinc/15/59/76/569155976.db2.gz WEEOTTASURBWAI-UHFFFAOYSA-N 0 0 407.426 3.430 50 30 HGEARN Cc1cc(C)cc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000006918095 569181382 /nfs/dbraw/zinc/18/13/82/569181382.db2.gz HDRHKKJPKIZMRV-ZWKOTPCHSA-N 0 0 415.540 3.045 50 30 HGEARN CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)n1 ZINC000065258050 569210010 /nfs/dbraw/zinc/21/00/10/569210010.db2.gz JAGVUPGVRWYQOL-UHFFFAOYSA-N 0 0 416.485 3.479 50 30 HGEARN COc1ccc(N(Cc2cccs2)C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 ZINC000007385326 569235962 /nfs/dbraw/zinc/23/59/62/569235962.db2.gz TZZJPOLZAQECBO-UHFFFAOYSA-N 0 0 408.483 3.035 50 30 HGEARN COc1ccc(-c2ncc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)s2)cc1 ZINC000170618689 569247940 /nfs/dbraw/zinc/24/79/40/569247940.db2.gz YQBNYOIYHAQHCR-UHFFFAOYSA-N 0 0 405.483 3.048 50 30 HGEARN CCN(c1ccc(NC(=O)Cn2nc(CC#N)cc(C(F)(F)F)c2=O)cc1)C(C)C ZINC000170619859 569248191 /nfs/dbraw/zinc/24/81/91/569248191.db2.gz SDOUIQVCKGUDSZ-UHFFFAOYSA-N 0 0 421.423 3.202 50 30 HGEARN Cc1cccc(C)c1N1C(=O)C[C@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O ZINC000013577319 569256271 /nfs/dbraw/zinc/25/62/71/569256271.db2.gz VBRARHXQYMRLLW-INIZCTEOSA-N 0 0 417.494 3.326 50 30 HGEARN C=CCN1CC(=O)N2[C@H](c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002104497 569281984 /nfs/dbraw/zinc/28/19/84/569281984.db2.gz OVSBKJHFAXWONJ-NZQKXSOJSA-N 0 0 401.466 3.047 50 30 biogenic HGEARN C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027297738 569293005 /nfs/dbraw/zinc/29/30/05/569293005.db2.gz IYZMLFHEYHZEHM-CQSZACIVSA-N 0 0 418.419 3.309 50 30 HGEARN O=c1c(=Cc2cccc(F)c2)sc2n1[C@H](c1ccccc1)C1=C(CCCC1=O)N=2 ZINC000252675887 569319583 /nfs/dbraw/zinc/31/95/83/569319583.db2.gz VJEORZVLQFOBMC-OAQYLSRUSA-N 0 0 404.466 3.107 50 30 HGEARN CCOC(=O)N[C@@](Nc1sc(C)c(CC)c1C#N)(C(=O)OCC)C(F)(F)F ZINC000002277844 569327849 /nfs/dbraw/zinc/32/78/49/569327849.db2.gz QRNKZGOCNUELPG-HNNXBMFYSA-N 0 0 407.414 3.470 50 30 HGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@@H](O)c3ccccc3)c(=O)oc2c1 ZINC000012892705 569404592 /nfs/dbraw/zinc/40/45/92/569404592.db2.gz RCYWDQQFIKJOTR-OAQYLSRUSA-N 0 0 407.466 3.449 50 30 biogenic HGEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](CO)CCSC)c(=O)oc2c1 ZINC000012892838 569404656 /nfs/dbraw/zinc/40/46/56/569404656.db2.gz ZDXQETZCQOYJPZ-INIZCTEOSA-N 0 0 419.543 3.219 50 30 biogenic HGEARN COc1ccc(-c2nc(NC(=O)[C@@H](C)NC(=O)C=Cc3ccccc3)n[nH]2)cc1OC ZINC000013002673 569406453 /nfs/dbraw/zinc/40/64/53/569406453.db2.gz VTEZYZLHLSVELP-BRADTZPFSA-N 0 0 421.457 3.295 50 30 HGEARN CC(C)COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013102093 569409201 /nfs/dbraw/zinc/40/92/01/569409201.db2.gz CKEUOJGLALRHEO-UHFFFAOYSA-N 0 0 415.515 3.444 50 30 HGEARN COC(=O)[C@@H]1CCN2C(=O)N(c3ccc(NC(C)=O)cc3C(F)(F)F)C(=O)[C@@H]2C1 ZINC000328594894 569415916 /nfs/dbraw/zinc/41/59/16/569415916.db2.gz FQDBQYLVALQBOX-YGRLFVJLSA-N 0 0 413.352 3.034 50 30 HGEARN Cc1cc(NC(=O)C(=O)Nc2cccc(COCCc3ccccc3)c2)n(CCO)n1 ZINC000328596765 569416148 /nfs/dbraw/zinc/41/61/48/569416148.db2.gz ZUECLUYMPIAGKI-UHFFFAOYSA-N 0 0 422.485 3.170 50 30 HGEARN CC(C)(C)OC(=O)N1CC[C@H](NC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)C1 ZINC000078992901 569423001 /nfs/dbraw/zinc/42/30/01/569423001.db2.gz OADZIHTVKADBSO-INIZCTEOSA-N 0 0 411.424 3.366 50 30 HGEARN Cc1ccc(S(=O)(=O)O[C@@H]2COC3(C2)CCN(C(=O)OC(C)(C)C)CC3)cc1 ZINC000263625421 571043535 /nfs/dbraw/zinc/04/35/35/571043535.db2.gz ZVOMLUSTFVABSP-INIZCTEOSA-N 0 0 411.520 3.259 50 30 HGEARN Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cccc(C#N)c4)c3)n2)c1 ZINC000067289632 571066475 /nfs/dbraw/zinc/06/64/75/571066475.db2.gz JDIOHBOENYGGDK-UHFFFAOYSA-N 0 0 411.421 3.384 50 30 HGEARN C[C@H]1SC(=NC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)N[C@H]1C ZINC000067349822 571081642 /nfs/dbraw/zinc/08/16/42/571081642.db2.gz MHZSOBYOAIFVOQ-NWDGAFQWSA-N 0 0 408.549 3.002 50 30 HGEARN COCCn1c(SC[C@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(C)c1 ZINC000039985693 571136631 /nfs/dbraw/zinc/13/66/31/571136631.db2.gz PPJQQQMEXFLQJW-LJQANCHMSA-N 0 0 424.526 3.304 50 30 HGEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N[C@H](c1cccs1)c1ccccc1 ZINC000040115129 571172737 /nfs/dbraw/zinc/17/27/37/571172737.db2.gz OXCSRAAVRMAEAA-IBGZPJMESA-N 0 0 403.467 3.125 50 30 HGEARN COc1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2C(C)C)c(OC)c1OC ZINC000009049850 571216076 /nfs/dbraw/zinc/21/60/76/571216076.db2.gz WYVNIAAGQXKTDS-FOWTUZBSSA-N 0 0 417.483 3.349 50 30 HGEARN O=c1[nH]c2c3cc(Br)ccc3[nH]c2c(=O)n1N=Cc1ccccc1Cl ZINC000009109779 571222360 /nfs/dbraw/zinc/22/23/60/571222360.db2.gz GODANTZFNFHJPW-DNTJNYDQSA-N 0 0 417.650 3.469 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc([N+](=O)[O-])cc1 ZINC000009229666 571239596 /nfs/dbraw/zinc/23/95/96/571239596.db2.gz KYKUEVHLQIVAJG-FMIVXFBMSA-N 0 0 410.455 3.037 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009275658 571244565 /nfs/dbraw/zinc/24/45/65/571244565.db2.gz PAOQQJUASGUSML-WMLDXEAASA-N 0 0 414.439 3.414 50 30 HGEARN COc1cc(C#N)ccc1OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000009283773 571244867 /nfs/dbraw/zinc/24/48/67/571244867.db2.gz YYHVSUOTGDZOPP-UHFFFAOYSA-N 0 0 419.414 3.163 50 30 HGEARN CC1(C)Cc2cccc(OCC(=O)NCC3CCN(c4ncccc4C#N)CC3)c2O1 ZINC000070929358 571282117 /nfs/dbraw/zinc/28/21/17/571282117.db2.gz OLKBQRQCOLSDJN-UHFFFAOYSA-N 0 0 420.513 3.078 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944513 571291265 /nfs/dbraw/zinc/29/12/65/571291265.db2.gz YWUTWXVMECWRTA-VXGBXAGGSA-N 0 0 419.576 3.383 50 30 HGEARN N#Cc1c2c(sc1NC(=O)Cn1nc(-c3ccc(F)cc3)oc1=O)CCCCC2 ZINC000010423008 571302308 /nfs/dbraw/zinc/30/23/08/571302308.db2.gz WNUKETBSBFLTNN-UHFFFAOYSA-N 0 0 412.446 3.483 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc43)CC2)c1 ZINC000004365121 132275787 /nfs/dbraw/zinc/27/57/87/132275787.db2.gz WADMPRPAGLZHIP-UHFFFAOYSA-N 0 0 412.902 3.271 50 30 HGEARN CCOC(=O)N1CCN(c2nc(F)c(F)c(Oc3ccc(C#N)cc3)c2F)CC1 ZINC000013734880 132459150 /nfs/dbraw/zinc/45/91/50/132459150.db2.gz RFISJESBBBBJQI-UHFFFAOYSA-N 0 0 406.364 3.441 50 30 HGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1OCC ZINC000031817483 518328560 /nfs/dbraw/zinc/32/85/60/518328560.db2.gz FJXGPEXBSCYULE-HNNXBMFYSA-N 0 0 419.441 3.211 50 30 HGEARN CN=C1Nc2ccccc2Sc2cc(Cl)c(S(=O)(=O)N3CCOCC3)cc21 ZINC000035327243 518571690 /nfs/dbraw/zinc/57/16/90/518571690.db2.gz KUYHDVHSINFZOJ-UHFFFAOYSA-N 0 0 423.947 3.314 50 30 HGEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)NCc1ccccc1 ZINC000035767787 518745687 /nfs/dbraw/zinc/74/56/87/518745687.db2.gz JIXOHRASYHANAT-NRFANRHFSA-N 0 0 411.502 3.185 50 30 HGEARN C=CCN(CC(=O)N1c2ccccc2CC[C@@H]1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000025811607 518755815 /nfs/dbraw/zinc/75/58/15/518755815.db2.gz PGGCINJBBMIIAO-KRWDZBQOSA-N 0 0 414.527 3.240 50 30 HGEARN C=CCNC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 ZINC000022301084 518906487 /nfs/dbraw/zinc/90/64/87/518906487.db2.gz XRKFMTFNADGRPG-UHFFFAOYSA-N 0 0 420.560 3.294 50 30 HGEARN C=CCNC(=O)NC1CCN(c2ccccc2C(=O)N2CCc3ccccc3C2)CC1 ZINC000037277488 518909344 /nfs/dbraw/zinc/90/93/44/518909344.db2.gz LIJDIFYTSDPKHT-UHFFFAOYSA-N 0 0 418.541 3.339 50 30 HGEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000021712265 518929693 /nfs/dbraw/zinc/92/96/93/518929693.db2.gz HRQIEYPGOIWAJP-LJQANCHMSA-N 0 0 411.889 3.499 50 30 HGEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(OCC)cc3s2)c1 ZINC000028838190 518959603 /nfs/dbraw/zinc/95/96/03/518959603.db2.gz MUJLJGSISJEXFM-UHFFFAOYSA-N 0 0 417.512 3.412 50 30 HGEARN C=CCO[C@H](CN1CCN(C(=O)c2cccnc2Cl)CC1)c1cccc(OC)c1 ZINC000022631491 519000668 /nfs/dbraw/zinc/00/06/68/519000668.db2.gz FTPUSTCZBYYHTI-HXUWFJFHSA-N 0 0 415.921 3.445 50 30 HGEARN C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000024606482 519039225 /nfs/dbraw/zinc/03/92/25/519039225.db2.gz AMIAPVPAHAGIIA-HNNXBMFYSA-N 0 0 406.529 3.352 50 30 HGEARN C=CCn1c(SCC(=O)N[C@H](C)CC)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320167 519209386 /nfs/dbraw/zinc/20/93/86/519209386.db2.gz WHRVADWJYLHWIE-CYBMUJFWSA-N 0 0 421.592 3.036 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1F ZINC000009544580 519220626 /nfs/dbraw/zinc/22/06/26/519220626.db2.gz UDXNCPTTWJWANO-UHFFFAOYSA-N 0 0 424.461 3.171 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nnc1-c1cccnc1 ZINC000032579395 519227127 /nfs/dbraw/zinc/22/71/27/519227127.db2.gz FORSKRWZPGVHLQ-UHFFFAOYSA-N 0 0 401.521 3.232 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cccc(C)c2)NCc2cccnc2)cc1 ZINC000015828087 519676184 /nfs/dbraw/zinc/67/61/84/519676184.db2.gz RTLOVNYTALYWGM-UHFFFAOYSA-N 0 0 415.497 3.233 50 30 HGEARN CCCCCCCOc1ccc([C@]2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1 ZINC000029747395 520063826 /nfs/dbraw/zinc/06/38/26/520063826.db2.gz SOHVQNVKUOGDFU-QFIPXVFZSA-N 0 0 403.523 3.093 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000035898396 520212566 /nfs/dbraw/zinc/21/25/66/520212566.db2.gz ZZBMTCCXPKTQKJ-RWTORFTKSA-N 0 0 401.459 3.154 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000033936357 520502716 /nfs/dbraw/zinc/50/27/16/520502716.db2.gz ZDIZSMYTGOUCSP-ONUMYQOESA-N 0 0 401.434 3.002 50 30 HGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019770284 520825841 /nfs/dbraw/zinc/82/58/41/520825841.db2.gz GNJUHFNZQKFFBT-QVKFZJNVSA-N 0 0 411.454 3.105 50 30 HGEARN CCOC(=O)c1cnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc1N ZINC000026246226 521573690 /nfs/dbraw/zinc/57/36/90/521573690.db2.gz CXJGOIVYJCCCTA-LICLKQGHSA-N 0 0 412.515 3.208 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(Cc4nc5ccccc5[nH]4)CC3=O)n2)cc1 ZINC000218261531 523161573 /nfs/dbraw/zinc/16/15/73/523161573.db2.gz ZZEQOOKHIBACSM-UHFFFAOYSA-N 0 0 417.494 3.407 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccnc1 ZINC000017837321 523283528 /nfs/dbraw/zinc/28/35/28/523283528.db2.gz JWKQMOMNGNJFCY-VBKZILBWSA-N 0 0 408.454 3.020 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1 ZINC000102799547 523377744 /nfs/dbraw/zinc/37/77/44/523377744.db2.gz IAVZGHGDOCTSOX-IXCJUEIHSA-N 0 0 411.429 3.435 50 30 HGEARN 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/nfs/dbraw/zinc/89/16/01/558891601.db2.gz HSNXCRRDLIEOCN-YCRPNKLZSA-N 0 0 403.442 3.106 50 30 HGEARN COc1ccc(-c2n[nH]cc2C=C2NC(=Nc3nccs3)SC2=O)cc1OC ZINC000004632442 558944841 /nfs/dbraw/zinc/94/48/41/558944841.db2.gz BXKHWHLHNDXDSZ-GHXNOFRVSA-N 0 0 413.484 3.442 50 30 HGEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H](C#N)C3)nc2c1=O ZINC000072431676 558979403 /nfs/dbraw/zinc/97/94/03/558979403.db2.gz AHCQHKGGLANPHZ-OAHLLOKOSA-N 0 0 421.888 3.378 50 30 HGEARN Cc1nn(-c2ccccc2F)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)cn1 ZINC000095998594 558985176 /nfs/dbraw/zinc/98/51/76/558985176.db2.gz SIIZSSGNYFXRKF-HXUWFJFHSA-N 0 0 405.433 3.109 50 30 HGEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)COc1ccccc1C)C2 ZINC000097125367 558995962 /nfs/dbraw/zinc/99/59/62/558995962.db2.gz QHAPLLBZAOFKAC-XMMPIXPASA-N 0 0 422.529 3.318 50 30 HGEARN C[C@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2S1 ZINC000023184913 559029363 /nfs/dbraw/zinc/02/93/63/559029363.db2.gz ZOPADRGHWQRALU-HNNXBMFYSA-N 0 0 415.540 3.096 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011548210 559089202 /nfs/dbraw/zinc/08/92/02/559089202.db2.gz IDRAUBHNEYGGFB-RCDICMHDSA-N 0 0 412.465 3.100 50 30 HGEARN CC(=O)N1CCc2ccccc2[C@@H]1CNC=C1C(=O)CC(c2ccc(F)cc2)CC1=O ZINC000100137629 559130387 /nfs/dbraw/zinc/13/03/87/559130387.db2.gz UOASKNXSXZJXFA-BVHINDKJSA-N 0 0 420.484 3.461 50 30 HGEARN COc1cc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl ZINC000100257123 559133470 /nfs/dbraw/zinc/13/34/70/559133470.db2.gz IPAHKONPBMELQU-JTQLQIEISA-N 0 0 406.866 3.075 50 30 HGEARN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c(C)c1 ZINC000102787756 559152869 /nfs/dbraw/zinc/15/28/69/559152869.db2.gz BLDIAMVDRARRIX-ATJXCDBQSA-N 0 0 415.515 3.134 50 30 HGEARN COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 ZINC000102787769 559152874 /nfs/dbraw/zinc/15/28/74/559152874.db2.gz RHSOOXSIZZSYOC-BSYVCWPDSA-N 0 0 415.515 3.079 50 30 HGEARN COc1ccc(-c2cc(N3CCC(NC(=O)c4cccc(C#N)c4)CC3)n[nH]2)cc1 ZINC000098212787 559173012 /nfs/dbraw/zinc/17/30/12/559173012.db2.gz JBFRCUATJRMDCM-UHFFFAOYSA-N 0 0 401.470 3.356 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O ZINC000100297623 559193202 /nfs/dbraw/zinc/19/32/02/559193202.db2.gz NWHLOWYQLORDAA-NHFXJNLRSA-N 0 0 402.406 3.422 50 30 HGEARN C=CC[C@]1(C(=O)NCC2(C(=O)N(C)C)CCCC2)CCCN1C(=O)OC(C)(C)C ZINC000225630262 559272117 /nfs/dbraw/zinc/27/21/17/559272117.db2.gz RNNHTEPAFJZOOE-JOCHJYFZSA-N 0 0 407.555 3.097 50 30 HGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001082019 559286465 /nfs/dbraw/zinc/28/64/65/559286465.db2.gz NNGAAJKUIHBCSP-JXFKEZNVSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000005196512 559291828 /nfs/dbraw/zinc/29/18/28/559291828.db2.gz ZRCJIBBFNRIWHA-SDKJVGCKSA-N 0 0 406.451 3.107 50 30 HGEARN CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005271179 560560943 /nfs/dbraw/zinc/56/09/43/560560943.db2.gz LBGQXVBLUHFWSD-MYLWSRITSA-N 0 0 420.556 3.071 50 30 HGEARN N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000005298711 560563878 /nfs/dbraw/zinc/56/38/78/560563878.db2.gz FGMGDHHKYSDSSJ-UHFFFAOYSA-N 0 0 409.920 3.313 50 30 HGEARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)c1C ZINC000005326318 560565374 /nfs/dbraw/zinc/56/53/74/560565374.db2.gz IAILLJQZFHQBNM-UHFFFAOYSA-N 0 0 411.458 3.220 50 30 HGEARN COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005344962 560569646 /nfs/dbraw/zinc/56/96/46/560569646.db2.gz GMYJLISUPBAUCB-WLOXRLQYSA-N 0 0 422.572 3.267 50 30 HGEARN CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005373718 560574533 /nfs/dbraw/zinc/57/45/33/560574533.db2.gz PMRRWQZGQQSGOI-ZEYQEJGOSA-N 0 0 423.604 3.180 50 30 HGEARN CCOc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1 ZINC000002651560 560587075 /nfs/dbraw/zinc/58/70/75/560587075.db2.gz QOCZDMMTLOXGLP-UHFFFAOYSA-N 0 0 422.510 3.249 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000005565245 560615951 /nfs/dbraw/zinc/61/59/51/560615951.db2.gz QYFFMLYRBVDKDQ-JBCNATCCSA-N 0 0 424.497 3.077 50 30 HGEARN COc1ccc(-c2csc(C3=C(N)N(c4cccc(NC(C)=O)c4)CC3=O)n2)cc1 ZINC000017752410 560726809 /nfs/dbraw/zinc/72/68/09/560726809.db2.gz GORPGRWPHVYBCV-UHFFFAOYSA-N 0 0 420.494 3.494 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000017889522 560729962 /nfs/dbraw/zinc/72/99/62/560729962.db2.gz LWQMERIBLJRVOF-HTSCIXTASA-N 0 0 420.556 3.071 50 30 HGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1 ZINC000017968239 560732520 /nfs/dbraw/zinc/73/25/20/560732520.db2.gz RFWYCOJIWPBLOG-ICSRJNTNSA-N 0 0 409.438 3.158 50 30 HGEARN C#CCn1c2ccc(F)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100875368 560761640 /nfs/dbraw/zinc/76/16/40/560761640.db2.gz YHPZBMAQSKVQEN-XDOYNYLZSA-N 0 0 400.431 3.242 50 30 HGEARN C#CCn1c2c(s/c1=N/C(=O)c1ccc3nccnc3c1)c(OC)ccc2OC ZINC000100875979 560761756 /nfs/dbraw/zinc/76/17/56/560761756.db2.gz DEXADMHTBSWNON-DARPEHSRSA-N 0 0 404.451 3.038 50 30 HGEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973478 560764561 /nfs/dbraw/zinc/76/45/61/560764561.db2.gz TUUUHTFSIYRVLF-CAUPHXMNSA-N 0 0 402.497 3.376 50 30 HGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)ccc1OC)C1=C(CCCC1=O)N2 ZINC000018126552 560779263 /nfs/dbraw/zinc/77/92/63/560779263.db2.gz JOTZVODPLKBOMT-INIZCTEOSA-N 0 0 413.499 3.464 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccncc3)C2)cc1OC ZINC000018200861 560783128 /nfs/dbraw/zinc/78/31/28/560783128.db2.gz YKSYQIHFNVBFHD-VFNWGFHPSA-N 0 0 403.442 3.106 50 30 HGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1ccc(F)cc1 ZINC000018199532 560783681 /nfs/dbraw/zinc/78/36/81/560783681.db2.gz XLURSCZBFBZUMZ-BZNIZROVSA-N 0 0 409.442 3.222 50 30 HGEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300583 560791271 /nfs/dbraw/zinc/79/12/71/560791271.db2.gz RBHYFNVYFYPUCN-LNQCCUSDSA-N 0 0 418.515 3.060 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102487031 560811943 /nfs/dbraw/zinc/81/19/43/560811943.db2.gz ULNZTMCNQLXCLG-UYAGBXLBSA-N 0 0 411.429 3.435 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102512711 560815332 /nfs/dbraw/zinc/81/53/32/560815332.db2.gz STUHOVBFDYYOLP-HOGKFDNTSA-N 0 0 420.509 3.057 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102650532 560819041 /nfs/dbraw/zinc/81/90/41/560819041.db2.gz JRIBFSJBJJJQLD-ZYXMVNNGSA-N 0 0 414.439 3.257 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000102643932 560819796 /nfs/dbraw/zinc/81/97/96/560819796.db2.gz ULNZTMCNQLXCLG-JXQDGVRSSA-N 0 0 411.429 3.435 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000102801773 560828745 /nfs/dbraw/zinc/82/87/45/560828745.db2.gz WEJWFJQTKOCPNX-HVESIFNPSA-N 0 0 416.271 3.253 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1 ZINC000102885882 560834088 /nfs/dbraw/zinc/83/40/88/560834088.db2.gz NHUSNMGSSKTKRA-YHSLPNTHSA-N 0 0 423.465 3.174 50 30 HGEARN N#Cc1ccccc1N1CCCN(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)CC1 ZINC000046849036 560878388 /nfs/dbraw/zinc/87/83/88/560878388.db2.gz ZNSHPOSFNTZHCU-JOCHJYFZSA-N 0 0 405.498 3.469 50 30 HGEARN C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C ZINC000012217506 560892291 /nfs/dbraw/zinc/89/22/91/560892291.db2.gz MXULJHMMEUJWGB-UHFFFAOYSA-N 0 0 403.442 3.181 50 30 HGEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000108861340 568419550 /nfs/dbraw/zinc/41/95/50/568419550.db2.gz AWZFGUUMPQBYAI-YCRPNKLZSA-N 0 0 416.478 3.042 50 30 HGEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000045940273 568421655 /nfs/dbraw/zinc/42/16/55/568421655.db2.gz ABMIHLVDDADRQA-UHFFFAOYSA-N 0 0 418.453 3.260 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)cc1 ZINC000046126401 568428607 /nfs/dbraw/zinc/42/86/07/568428607.db2.gz SOMKJNOVYPKJSD-UHFFFAOYSA-N 0 0 406.417 3.405 50 30 HGEARN COc1cccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCc2cccnc2)c1 ZINC000046127335 568428829 /nfs/dbraw/zinc/42/88/29/568428829.db2.gz PLBQNVGLDIPHHD-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2C)cc1 ZINC000046133998 568429734 /nfs/dbraw/zinc/42/97/34/568429734.db2.gz NIOUPERFXCCQCB-UHFFFAOYSA-N 0 0 408.546 3.396 50 30 HGEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Cl)c2C)c1 ZINC000046133920 568429779 /nfs/dbraw/zinc/42/97/79/568429779.db2.gz XAPRVSKBLXMZFT-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)ccc2OC)cc1 ZINC000046134952 568429972 /nfs/dbraw/zinc/42/99/72/568429972.db2.gz JRSIUZYIZZVZJQ-UHFFFAOYSA-N 0 0 424.545 3.096 50 30 HGEARN COc1cc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@@H]2CCCO2)cc(OC)c1 ZINC000046132448 568430174 /nfs/dbraw/zinc/43/01/74/568430174.db2.gz UFCPKOQHMDELOZ-HNNXBMFYSA-N 0 0 419.428 3.359 50 30 HGEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3cccs3)n1C(C)C)c2=O ZINC000048315207 568438111 /nfs/dbraw/zinc/43/81/11/568438111.db2.gz JIAZNZUYQFFFLN-UHFFFAOYSA-N 0 0 403.467 3.213 50 30 HGEARN COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CCCC1 ZINC000048331844 568439927 /nfs/dbraw/zinc/43/99/27/568439927.db2.gz BUXIQQIGHRYKIV-LJQANCHMSA-N 0 0 419.934 3.336 50 30 HGEARN Cc1ccccc1N1C(=O)C[C@@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O ZINC000113563051 568452974 /nfs/dbraw/zinc/45/29/74/568452974.db2.gz XGSGRAZIMUZXAL-MRXNPFEDSA-N 0 0 403.467 3.017 50 30 HGEARN N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c(C#N)c1C1CC1 ZINC000113561626 568453005 /nfs/dbraw/zinc/45/30/05/568453005.db2.gz KOMFFBNOLGCUSJ-OAHLLOKOSA-N 0 0 423.885 3.362 50 30 HGEARN C=CCc1ccc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1 ZINC000007038691 568469329 /nfs/dbraw/zinc/46/93/29/568469329.db2.gz IOEDLQOTVICWAC-UHFFFAOYSA-N 0 0 407.470 3.239 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000012324016 568471464 /nfs/dbraw/zinc/47/14/64/568471464.db2.gz ZJAYKBFBYQUNRN-GOSISDBHSA-N 0 0 408.483 3.272 50 30 HGEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cnc2c(cnn2C(C)C)c1 ZINC000024915233 568484547 /nfs/dbraw/zinc/48/45/47/568484547.db2.gz VXZZSASZRHIJFT-UHFFFAOYSA-N 0 0 402.462 3.115 50 30 HGEARN COc1ccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])c(OC)c1 ZINC000020111835 568588713 /nfs/dbraw/zinc/58/87/13/568588713.db2.gz RLPIQCAIYXUYPA-CXJVOSNZSA-N 0 0 414.458 3.239 50 30 biogenic HGEARN COc1cc2nc(SCC#N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216184 568594703 /nfs/dbraw/zinc/59/47/03/568594703.db2.gz DBARKQPVBJYNMF-UHFFFAOYSA-N 0 0 422.426 3.486 50 30 HGEARN Cc1ccc([C@H](C)NC(=O)Cn2cc(Br)cc(CC#N)c2=O)cc1C ZINC000095467717 568624937 /nfs/dbraw/zinc/62/49/37/568624937.db2.gz AFEZSRNIAVAABF-AWEZNQCLSA-N 0 0 402.292 3.171 50 30 HGEARN CC[C@@H](C)[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000095471305 568626441 /nfs/dbraw/zinc/62/64/41/568626441.db2.gz UYVVYSKBVKKBGQ-ADIKODIFSA-N 0 0 401.484 3.266 50 30 HGEARN COc1ccc([C@@H]2[C@@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1OC ZINC000095475359 568629771 /nfs/dbraw/zinc/62/97/71/568629771.db2.gz ZYCXYVKTOFMMFW-ZWKOTPCHSA-N 0 0 407.430 3.021 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccs1 ZINC000239173929 568728177 /nfs/dbraw/zinc/72/81/77/568728177.db2.gz OXXABRSZRPTLBM-GEWABHDNSA-N 0 0 403.500 3.313 50 30 HGEARN N#Cc1cccc(C(=O)N2CCC[C@@H](c3nc(CCNC(=O)C4CC4)cs3)C2)c1 ZINC000096373184 568739684 /nfs/dbraw/zinc/73/96/84/568739684.db2.gz LLQFKNHSWLANBL-GOSISDBHSA-N 0 0 408.527 3.103 50 30 HGEARN COc1cccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)c1 ZINC000000944004 568753563 /nfs/dbraw/zinc/75/35/63/568753563.db2.gz SCZDQVWAGKLHIV-UHFFFAOYSA-N 0 0 420.436 3.308 50 30 HGEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCCC)[nH]c(=O)c21 ZINC000086057893 568753939 /nfs/dbraw/zinc/75/39/39/568753939.db2.gz HHEYRZMSITZOEI-ZDUSSCGKSA-N 0 0 401.488 3.320 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC)c(OCC)c1)CC(=O)N2 ZINC000086057990 568753987 /nfs/dbraw/zinc/75/39/87/568753987.db2.gz QAHUFPSILRWNSM-ZDUSSCGKSA-N 0 0 401.488 3.320 50 30 HGEARN CN1CCN(NC(=S)N=[P@](c2ccccc2)(N2CCOCC2)C(C)(C)C)CC1 ZINC000025197681 568758935 /nfs/dbraw/zinc/75/89/35/568758935.db2.gz QCAGZLBBCMQPQW-HHHXNRCGSA-N 0 0 423.567 3.007 50 30 HGEARN C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OC ZINC000002503494 568777490 /nfs/dbraw/zinc/77/74/90/568777490.db2.gz NODHTJLYWPXXDT-GOSISDBHSA-N 0 0 402.472 3.083 50 30 HGEARN C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1 ZINC000002624093 568788722 /nfs/dbraw/zinc/78/87/22/568788722.db2.gz BXRWBWZHFBTDCL-UHFFFAOYSA-N 0 0 423.454 3.088 50 30 HGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2C(=O)C[C@]13C ZINC000257348606 568817529 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C=CCc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC ZINC000012681835 568907954 /nfs/dbraw/zinc/90/79/54/568907954.db2.gz RATDEYKBRMOFEW-UHFFFAOYSA-N 0 0 418.515 3.243 50 30 HGEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000031309933 568922752 /nfs/dbraw/zinc/92/27/52/568922752.db2.gz RQVUREYUEYQQJH-AWEZNQCLSA-N 0 0 403.408 3.121 50 30 HGEARN C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000031310030 568922774 /nfs/dbraw/zinc/92/27/74/568922774.db2.gz NIDURXANQFHNCZ-CQSZACIVSA-N 0 0 403.408 3.121 50 30 HGEARN O=C(NCc1ccccc1F)[C@@H]1CCCN1C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000001390307 568924403 /nfs/dbraw/zinc/92/44/03/568924403.db2.gz UCJSGZCGCZZROR-KRWDZBQOSA-N 0 0 412.848 3.436 50 30 HGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3cc(OC)cc(OC)c3)sc2C1 ZINC000004281006 568966247 /nfs/dbraw/zinc/96/62/47/568966247.db2.gz WVJZLZMULVCYGR-UHFFFAOYSA-N 0 0 415.471 3.404 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1 ZINC000007079363 568968822 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C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O ZINC000001140310 569006348 /nfs/dbraw/zinc/00/63/48/569006348.db2.gz GBXLLFGEBJWIPK-KPKJPENVSA-N 0 0 400.239 3.215 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cccnc1 ZINC000002351750 569007186 /nfs/dbraw/zinc/00/71/86/569007186.db2.gz IKADDRQPNPVOBU-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012853317 569010761 /nfs/dbraw/zinc/01/07/61/569010761.db2.gz QPTFSYDTLRYKDE-UHFFFAOYSA-N 0 0 420.556 3.243 50 30 HGEARN CCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000006168833 569016305 /nfs/dbraw/zinc/01/63/05/569016305.db2.gz ROZPMFSZVZMWKX-INIZCTEOSA-N 0 0 423.469 3.037 50 30 HGEARN C=CCN(Cc1nc(-c2cc(C)c(OC)cc2C)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000019836257 569018530 /nfs/dbraw/zinc/01/85/30/569018530.db2.gz BUUKQTQKLIGNJS-QGZVFWFLSA-N 0 0 404.532 3.451 50 30 HGEARN CCN(CC)C(=O)c1cccc(NC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c1 ZINC000012950662 569029540 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CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009422408 571257317 /nfs/dbraw/zinc/25/73/17/571257317.db2.gz HFTYDGCACWJZDH-LGCYAQKOSA-N 0 0 410.561 3.267 50 30 HGEARN N#CCCN(C(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000009612402 571273759 /nfs/dbraw/zinc/27/37/59/571273759.db2.gz JXEWMFGITDGJEH-UHFFFAOYSA-N 0 0 422.441 3.299 50 30 HGEARN COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)o2)cc1 ZINC000009640030 571275588 /nfs/dbraw/zinc/27/55/88/571275588.db2.gz DLZMBVGRNCYKIW-UHFFFAOYSA-N 0 0 424.482 3.185 50 30 HGEARN CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 ZINC000009712833 571281373 /nfs/dbraw/zinc/28/13/73/571281373.db2.gz YJAFBKMVGFIYAO-UHFFFAOYSA-N 0 0 421.438 3.401 50 30 HGEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009127778 132336295 /nfs/dbraw/zinc/33/62/95/132336295.db2.gz OQMHQRGHSZSAOQ-UHFFFAOYSA-N 0 0 422.466 3.131 50 30 HGEARN CCCCc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1CCC2 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C=CCN1C(=O)[C@](NC(=O)c2ccccc2OC)(C(F)(F)F)N=C1c1ccccc1 ZINC000020650763 518847713 /nfs/dbraw/zinc/84/77/13/518847713.db2.gz MMKSUASDGYZYHN-FQEVSTJZSA-N 0 0 417.387 3.159 50 30 HGEARN C=CCN1C(=O)[C@H]([C@H](C)CC)NC12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036029038 518847808 /nfs/dbraw/zinc/84/78/08/518847808.db2.gz XVEQQBCZEHFSMY-QAPCUYQASA-N 0 0 404.555 3.347 50 30 HGEARN C=CCNC(=O)[C@@H]1CCCN(c2nc(=O)c3scc(-c4ccc(C)cc4)c3[nH]2)C1 ZINC000049421253 518919549 /nfs/dbraw/zinc/91/95/49/518919549.db2.gz XNYQOOOFDSDRRA-MRXNPFEDSA-N 0 0 408.527 3.479 50 30 HGEARN C=CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 ZINC000012343856 518967551 /nfs/dbraw/zinc/96/75/51/518967551.db2.gz ROZWAGBWLCYJGK-JLHYYAGUSA-N 0 0 421.203 3.450 50 30 HGEARN CC(C)(C)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)c1 ZINC000024928891 519037848 /nfs/dbraw/zinc/03/78/48/519037848.db2.gz SDVFBHLUTBKLDZ-UHFFFAOYSA-N 0 0 401.488 3.134 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000046017887 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30 HGEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)N[C@@H](C)c2ccccc2)c1=N ZINC000100627525 519272703 /nfs/dbraw/zinc/27/27/03/519272703.db2.gz SNASXAGFCODNCO-INIZCTEOSA-N 0 0 413.481 3.114 50 30 HGEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000020445013 519573549 /nfs/dbraw/zinc/57/35/49/519573549.db2.gz UISHXNVLDBBONJ-LMPADWOJSA-N 0 0 404.916 3.127 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000035898395 520211520 /nfs/dbraw/zinc/21/15/20/520211520.db2.gz ZZBMTCCXPKTQKJ-CYXMAGCYSA-N 0 0 401.459 3.154 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F ZINC000033936468 520211579 /nfs/dbraw/zinc/21/15/79/520211579.db2.gz DNONYFKEVARLFG-QHLBDZCJSA-N 0 0 415.461 3.392 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000033936432 520211769 /nfs/dbraw/zinc/21/17/69/520211769.db2.gz OQOZRMVFEHAYCX-QHLBDZCJSA-N 0 0 415.461 3.392 50 30 HGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001082018 520823355 /nfs/dbraw/zinc/82/33/55/520823355.db2.gz NNGAAJKUIHBCSP-OXJNMPFZSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009422409 520903451 /nfs/dbraw/zinc/90/34/51/520903451.db2.gz HFTYDGCACWJZDH-CMQBPOAVSA-N 0 0 410.561 3.267 50 30 HGEARN CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011761811 521355507 /nfs/dbraw/zinc/35/55/07/521355507.db2.gz KQGDEMFNNVZFCL-DEOSSOPVSA-N 0 0 413.514 3.361 50 30 HGEARN COc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC(F)F ZINC000033393943 521982944 /nfs/dbraw/zinc/98/29/44/521982944.db2.gz OFHVGUHTUPJKGE-WMZJFQQLSA-N 0 0 411.426 3.443 50 30 HGEARN COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000032577563 522006490 /nfs/dbraw/zinc/00/64/90/522006490.db2.gz WPXYDUYOOLJJKB-BKUYFWCQSA-N 0 0 400.456 3.178 50 30 HGEARN COc1cc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc(OC)c1O 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50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccccc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973547 526135925 /nfs/dbraw/zinc/13/59/25/526135925.db2.gz LVIWMCAWPUPZKE-UHFFFAOYSA-N 0 0 405.502 3.486 50 30 HGEARN N#CCCN(CCC#N)Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S ZINC000025286535 526455711 /nfs/dbraw/zinc/45/57/11/526455711.db2.gz RPSWXUZSBMNZRX-OAHLLOKOSA-N 0 0 402.549 3.408 50 30 HGEARN N#CCCN(Cc1ccco1)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1 ZINC000025068033 526457508 /nfs/dbraw/zinc/45/75/08/526457508.db2.gz AUSYPGLUUUNAPE-UHFFFAOYSA-N 0 0 414.535 3.231 50 30 HGEARN N#Cc1c2c(c(N3CCOCC3)nc1SCC(=O)Nc1ccccc1)CCCC2 ZINC000020588936 526531555 /nfs/dbraw/zinc/53/15/55/526531555.db2.gz YFCXOLHVWUWAOL-UHFFFAOYSA-N 0 0 408.527 3.399 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859941 526954425 /nfs/dbraw/zinc/95/44/25/526954425.db2.gz XTVOTMIKNNFGTC-NLWPQFNZSA-N 0 0 414.439 3.257 50 30 HGEARN Cc1nc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)sc1SCC#N ZINC000044789868 526988440 /nfs/dbraw/zinc/98/84/40/526988440.db2.gz OFMIXQRHEQPPRH-INIZCTEOSA-N 0 0 402.545 3.389 50 30 HGEARN NC(=O)c1[nH]cnc1N=C1SC[C@](O)(c2ccc(Cl)cc2)N1c1ccccc1 ZINC000006909355 527103211 /nfs/dbraw/zinc/10/32/11/527103211.db2.gz QWCVIAAXNOOORD-NWUSPQHDSA-N 0 0 413.890 3.248 50 30 HGEARN O=[N+]([O-])c1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccc(F)cc3)o2)cc1 ZINC000017091795 527372692 /nfs/dbraw/zinc/37/26/92/527372692.db2.gz WKFFMQDUCMAXCJ-JAIQZWGSSA-N 0 0 419.390 3.218 50 30 HGEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(F)cc1 ZINC000032972453 527628311 /nfs/dbraw/zinc/62/83/11/527628311.db2.gz AXQJBEDWCHIMNO-UHFFFAOYSA-N 0 0 423.448 3.303 50 30 HGEARN CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Cn1nc(C)c(C)c(C#N)c1=O ZINC000007384867 535431028 /nfs/dbraw/zinc/43/10/28/535431028.db2.gz LXGYFBNVUPVYQV-UHFFFAOYSA-N 0 0 406.486 3.359 50 30 HGEARN CCN(CC)C(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000024755139 535476857 /nfs/dbraw/zinc/47/68/57/535476857.db2.gz LELGZJPQUSOAAV-UHFFFAOYSA-N 0 0 405.502 3.290 50 30 HGEARN COc1ccccc1N1CCN(/N=C/c2cc(Br)c(O)c(OC)c2)CC1 ZINC000001214898 557245421 /nfs/dbraw/zinc/24/54/21/557245421.db2.gz GUTGRDXLZXMSKL-FYJGNVAPSA-N 0 0 420.307 3.328 50 30 HGEARN COc1cc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cn2)ccc1O ZINC000001413156 557259533 /nfs/dbraw/zinc/25/95/33/557259533.db2.gz VGCYNDYUDJFFDK-MRXNPFEDSA-N 0 0 419.231 3.047 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000001470347 557269098 /nfs/dbraw/zinc/26/90/98/557269098.db2.gz UMEVOVKGJMDLOX-LJQANCHMSA-N 0 0 407.426 3.153 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000003631404 557495127 /nfs/dbraw/zinc/49/51/27/557495127.db2.gz YGGBAFNELBVTAM-LSKLOWJMSA-N 0 0 401.434 3.002 50 30 HGEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC#N ZINC000004048033 557507765 /nfs/dbraw/zinc/50/77/65/557507765.db2.gz OJKNELMYCCXZHU-UFWORHAWSA-N 0 0 406.196 3.109 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000004820052 557602289 /nfs/dbraw/zinc/60/22/89/557602289.db2.gz XGYIDNZOLQFXAX-GOSISDBHSA-N 0 0 417.483 3.380 50 30 HGEARN COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004820802 557602703 /nfs/dbraw/zinc/60/27/03/557602703.db2.gz FMEFVIZRMRKFNG-KXBFYZLASA-N 0 0 420.465 3.179 50 30 HGEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000004870544 557608666 /nfs/dbraw/zinc/60/86/66/557608666.db2.gz WEPWADUZVGBEEK-FQEVSTJZSA-N 0 0 411.454 3.319 50 30 HGEARN COc1ccccc1CC(=N)NOC(=O)COc1ccc(C)cc1Br ZINC000005092103 557634742 /nfs/dbraw/zinc/63/47/42/557634742.db2.gz QOSIXCBBNGWXDG-UHFFFAOYSA-N 0 0 407.264 3.203 50 30 HGEARN Cc1c(NCc2ccc(OC(F)F)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000005676923 557668329 /nfs/dbraw/zinc/66/83/29/557668329.db2.gz JALWHXVFTLXOPR-RCGQRFOTSA-N 0 0 404.373 3.266 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)s1 ZINC000006812781 557724429 /nfs/dbraw/zinc/72/44/29/557724429.db2.gz FZJXFNNMYCJHPG-INIZCTEOSA-N 0 0 403.479 3.039 50 30 HGEARN COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O ZINC000006855353 557726874 /nfs/dbraw/zinc/72/68/74/557726874.db2.gz KMXOCHBBGUIBEI-OAQYLSRUSA-N 0 0 406.438 3.409 50 30 HGEARN CCCCCCCn1c(SCC(=O)OCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008716723 557801818 /nfs/dbraw/zinc/80/18/18/557801818.db2.gz TZKASRPBZSYUPQ-UHFFFAOYSA-N 0 0 424.567 3.219 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ncccn2)cc1OC ZINC000004327986 558260102 /nfs/dbraw/zinc/26/01/02/558260102.db2.gz RKKTVLFNYVBHQK-LJQANCHMSA-N 0 0 417.421 3.277 50 30 HGEARN CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1 ZINC000004335521 558261874 /nfs/dbraw/zinc/26/18/74/558261874.db2.gz AJWOCAOWQZZKKT-UHFFFAOYSA-N 0 0 401.850 3.199 50 30 HGEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019882658 558301457 /nfs/dbraw/zinc/30/14/57/558301457.db2.gz IZKCGKZARQNMEZ-NRFANRHFSA-N 0 0 424.472 3.045 50 30 HGEARN Cc1nc(CN2CCN([C@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cs1 ZINC000022934585 558360120 /nfs/dbraw/zinc/36/01/20/558360120.db2.gz GQUJSAAEBSXARE-CYBMUJFWSA-N 0 0 403.939 3.121 50 30 HGEARN N=C(CS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccc(C(F)(F)F)cc1 ZINC000012369641 558389164 /nfs/dbraw/zinc/38/91/64/558389164.db2.gz NIVUMZJCYUERJH-UHFFFAOYSA-N 0 0 420.796 3.262 50 30 HGEARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCn1cnc(C#N)n1 ZINC000010803257 558455936 /nfs/dbraw/zinc/45/59/36/558455936.db2.gz CLUSLPUSSOLIOK-UHFFFAOYSA-N 0 0 401.473 3.145 50 30 HGEARN CC(C)=NOC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1 ZINC000012845321 558478861 /nfs/dbraw/zinc/47/88/61/558478861.db2.gz XGTBEUMCIURYLV-UHFFFAOYSA-N 0 0 421.422 3.327 50 30 HGEARN COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)c1 ZINC000004384717 558484027 /nfs/dbraw/zinc/48/40/27/558484027.db2.gz AMEORNFDFSFAPY-HXUWFJFHSA-N 0 0 416.441 3.095 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3cccs3)C2=O)cc1 ZINC000013475852 558533997 /nfs/dbraw/zinc/53/39/97/558533997.db2.gz CZPAKEPSTWFEPS-PZUDMAOCSA-N 0 0 402.501 3.070 50 30 HGEARN Brc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000004477992 558598593 /nfs/dbraw/zinc/59/85/93/558598593.db2.gz ZXKCNGKVRZQTOL-DEDYPNTBSA-N 0 0 416.327 3.281 50 30 HGEARN CNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 ZINC000004512399 558625706 /nfs/dbraw/zinc/62/57/06/558625706.db2.gz PCVMEYUTOMCHTO-KEBDBYFISA-N 0 0 408.321 3.465 50 30 HGEARN C=CCc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc(OC)c1O ZINC000004548334 558665649 /nfs/dbraw/zinc/66/56/49/558665649.db2.gz OTBUOZXSLUEUKK-JBTBNTSXSA-N 0 0 408.439 3.390 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1 ZINC000016700363 558801523 /nfs/dbraw/zinc/80/15/23/558801523.db2.gz CMETWSUYYPYMEF-HXUWFJFHSA-N 0 0 411.454 3.237 50 30 HGEARN COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CN1CCSCC1 ZINC000017087490 558816467 /nfs/dbraw/zinc/81/64/67/558816467.db2.gz PTFNPIVNKNDCNH-KGENOOAVSA-N 0 0 406.621 3.375 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(CC)cc1 ZINC000017088910 558817595 /nfs/dbraw/zinc/81/75/95/558817595.db2.gz YIFMTEOMTVBMDG-CYFNAFFESA-N 0 0 411.498 3.425 50 30 HGEARN CC(=O)N1CCN(c2oc(-c3ccc(COc4cccc(C)c4)o3)nc2C#N)CC1 ZINC000033011630 558830938 /nfs/dbraw/zinc/83/09/38/558830938.db2.gz OHSLUYNDAKSJBH-UHFFFAOYSA-N 0 0 406.442 3.362 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000018211562 558833715 /nfs/dbraw/zinc/83/37/15/558833715.db2.gz BFHMAPBOAGGVDZ-JLTOFOAXSA-N 0 0 411.454 3.058 50 30 HGEARN COc1cc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc(OC)c1C ZINC000033021842 558837053 /nfs/dbraw/zinc/83/70/53/558837053.db2.gz NADVPICIENBBSK-UHFFFAOYSA-N 0 0 419.485 3.014 50 30 HGEARN COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(OC)cc2)CS3)cc1 ZINC000013693264 558855026 /nfs/dbraw/zinc/85/50/26/558855026.db2.gz JAHSBDVPBLYHCJ-UHFFFAOYSA-N 0 0 406.467 3.326 50 30 HGEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NC2CCCCCC2)c(=O)c1C#N ZINC000033048820 558886050 /nfs/dbraw/zinc/88/60/50/558886050.db2.gz IDKVGTGPQVICRA-UHFFFAOYSA-N 0 0 420.513 3.428 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000097968459 558994882 /nfs/dbraw/zinc/99/48/82/558994882.db2.gz PMZVSYXBDUJEDY-JROKQLJMSA-N 0 0 420.943 3.184 50 30 HGEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)COc1ccccc1C)C2 ZINC000097125370 558995973 /nfs/dbraw/zinc/99/59/73/558995973.db2.gz QHAPLLBZAOFKAC-DEOSSOPVSA-N 0 0 422.529 3.318 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(F)cc1 ZINC000004736238 559035398 /nfs/dbraw/zinc/03/53/98/559035398.db2.gz SEWPLMYUYYYTRO-UHFFFAOYSA-N 0 0 404.496 3.415 50 30 HGEARN CCc1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000100461551 559135455 /nfs/dbraw/zinc/13/54/55/559135455.db2.gz MRJFSYVZVJCLMM-ULJHMMPZSA-N 0 0 424.507 3.418 50 30 HGEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000004827155 559155644 /nfs/dbraw/zinc/15/56/44/559155644.db2.gz ZZHXOIJSVIYUCN-LJQANCHMSA-N 0 0 421.453 3.215 50 30 HGEARN Cc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)N1CCCCC1 ZINC000004847005 559190453 /nfs/dbraw/zinc/19/04/53/559190453.db2.gz UDQUADISUGCGPX-UHFFFAOYSA-N 0 0 413.499 3.059 50 30 HGEARN Cc1ccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)cc1Cl ZINC000004987745 559223408 /nfs/dbraw/zinc/22/34/08/559223408.db2.gz MMGZKHWKVJVPPD-UHFFFAOYSA-N 0 0 406.876 3.255 50 30 HGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001082017 559286492 /nfs/dbraw/zinc/28/64/92/559286492.db2.gz NNGAAJKUIHBCSP-UZLBHIALSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1 ZINC000005302222 560562831 /nfs/dbraw/zinc/56/28/31/560562831.db2.gz WTKVTUYNIDCHIC-DYESRHJHSA-N 0 0 400.438 3.480 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005307186 560563505 /nfs/dbraw/zinc/56/35/05/560563505.db2.gz PTIMZGIUDIRISO-IOGQSSPCSA-N 0 0 424.563 3.393 50 30 HGEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N/c1ccc2c(c1)OCO2 ZINC000061958044 560564069 /nfs/dbraw/zinc/56/40/69/560564069.db2.gz BUJWUFSOSDFSRU-YGCDDZCOSA-N 0 0 401.419 3.145 50 30 HGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000005516309 560604330 /nfs/dbraw/zinc/60/43/30/560604330.db2.gz TUSNMUUTGKROKQ-ZEYQEJGOSA-N 0 0 416.524 3.490 50 30 HGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100874478 560761457 /nfs/dbraw/zinc/76/14/57/560761457.db2.gz VPYSQAXVTOYINM-MSUUIHNZSA-N 0 0 423.497 3.003 50 30 HGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2sc1=NC(=O)c1ccc(C(C)=O)cc1 ZINC000100874473 560761463 /nfs/dbraw/zinc/76/14/63/560761463.db2.gz HAUSZWWGTKMHIL-MRCUWXFGSA-N 0 0 414.508 3.236 50 30 HGEARN Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1 ZINC000100902421 560762391 /nfs/dbraw/zinc/76/23/91/560762391.db2.gz YZQCVOALWZZNKN-JROKQLJMSA-N 0 0 404.488 3.049 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(O)c3)C2)cc1OC ZINC000018198455 560783610 /nfs/dbraw/zinc/78/36/10/560783610.db2.gz UTVWWQPLKMOBMI-OYHNWAKOSA-N 0 0 418.453 3.417 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1 ZINC000102487243 560811888 /nfs/dbraw/zinc/81/18/88/560811888.db2.gz HXUWKMUSCRSFJL-YDJIHCHBSA-N 0 0 401.422 3.107 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1 ZINC000102540771 560814302 /nfs/dbraw/zinc/81/43/02/560814302.db2.gz ZJBVKNYYQPEMDC-WOOAAIBNSA-N 0 0 423.494 3.465 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102750705 560825536 /nfs/dbraw/zinc/82/55/36/560825536.db2.gz QMRHVSINDISLJT-YDJIHCHBSA-N 0 0 420.444 3.193 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)s1 ZINC000102752318 560825756 /nfs/dbraw/zinc/82/57/56/560825756.db2.gz XGSDRRRZVRWWOM-IBOXJLQUSA-N 0 0 412.471 3.061 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102805653 560827259 /nfs/dbraw/zinc/82/72/59/560827259.db2.gz SANGNKNOWHRHGC-YDJIHCHBSA-N 0 0 411.454 3.162 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000102798699 560828036 /nfs/dbraw/zinc/82/80/36/560828036.db2.gz CATLCVLHXJSYER-UYTDBDHRSA-N 0 0 420.234 3.002 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1 ZINC000102800324 560828551 /nfs/dbraw/zinc/82/85/51/560828551.db2.gz AECUAJLEWYIJJI-IBOXJLQUSA-N 0 0 420.259 3.419 50 30 HGEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102867025 560832739 /nfs/dbraw/zinc/83/27/39/560832739.db2.gz IZDNRBLYGMWBMN-WOOAAIBNSA-N 0 0 413.470 3.008 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 ZINC000102877618 560833348 /nfs/dbraw/zinc/83/33/48/560833348.db2.gz NMMTVVGUWRRAEY-IDTYTIONSA-N 0 0 406.232 3.110 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1 ZINC000102928717 560834734 /nfs/dbraw/zinc/83/47/34/560834734.db2.gz FLGRHKODIOTUGV-NHFXJNLRSA-N 0 0 421.453 3.305 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1 ZINC000024469536 560836971 /nfs/dbraw/zinc/83/69/71/560836971.db2.gz XUDNRTQMYZWJPY-UHFFFAOYSA-N 0 0 424.551 3.188 50 30 HGEARN O=C1CCCC(=O)C1=CN[C@H]1[C@@H](c2ccccc2)n2ncnc2N[C@H]1c1ccccc1 ZINC000104768406 560854677 /nfs/dbraw/zinc/85/46/77/560854677.db2.gz GXQJTGRLYZUDMC-YTFSRNRJSA-N 0 0 413.481 3.199 50 30 HGEARN N#CCSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N21 ZINC000002967646 560886178 /nfs/dbraw/zinc/88/61/78/560886178.db2.gz KINLSCBFAVEYKE-QGZVFWFLSA-N 0 0 409.515 3.131 50 30 HGEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(c2ccc(O)cc2)CC1 ZINC000047432513 560887029 /nfs/dbraw/zinc/88/70/29/560887029.db2.gz RASJXHUKGGMRBU-UHFFFAOYSA-N 0 0 403.486 3.262 50 30 HGEARN O=C1Nc2ccccc2/C1=N\N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000012080514 560889063 /nfs/dbraw/zinc/88/90/63/560889063.db2.gz JUEXVFMMCCZQMQ-UJKMTWAASA-N 0 0 419.440 3.235 50 30 HGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1 ZINC000022907427 568415782 /nfs/dbraw/zinc/41/57/82/568415782.db2.gz LWOBBEWIKZVFFJ-NRFANRHFSA-N 0 0 414.465 3.006 50 30 HGEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)cc2)ccc1C ZINC000046132141 568428240 /nfs/dbraw/zinc/42/82/40/568428240.db2.gz PEAYIDJDKPVTJC-LJQANCHMSA-N 0 0 412.465 3.469 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)cc2)cc1 ZINC000046126482 568428676 /nfs/dbraw/zinc/42/86/76/568428676.db2.gz AUMDGVZHSSEVCU-UHFFFAOYSA-N 0 0 406.417 3.405 50 30 HGEARN Cc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCN1CCOCC1 ZINC000046133603 568429663 /nfs/dbraw/zinc/42/96/63/568429663.db2.gz QELVDYMCTJNMDE-UHFFFAOYSA-N 0 0 400.910 3.179 50 30 HGEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(C)c2)cc1 ZINC000046133849 568429719 /nfs/dbraw/zinc/42/97/19/568429719.db2.gz SVDZISZMKNSGMX-UHFFFAOYSA-N 0 0 424.545 3.232 50 30 HGEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)c(F)c2)NCCN2CCOCC2)c1 ZINC000046134553 568429894 /nfs/dbraw/zinc/42/98/94/568429894.db2.gz IDORHDFPNANNKC-UHFFFAOYSA-N 0 0 416.472 3.112 50 30 HGEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)c(Cl)c1)c1ccc(F)cc1 ZINC000046134680 568430079 /nfs/dbraw/zinc/43/00/79/568430079.db2.gz UUDGRTGBYXPKFO-UHFFFAOYSA-N 0 0 422.863 3.148 50 30 HGEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@H]1CCCO1 ZINC000046132292 568430126 /nfs/dbraw/zinc/43/01/26/568430126.db2.gz UALCHKPLVQXVFJ-LJQANCHMSA-N 0 0 424.501 3.339 50 30 HGEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 ZINC000046132510 568430287 /nfs/dbraw/zinc/43/02/87/568430287.db2.gz UPFZRGZFEIDWNM-QGZVFWFLSA-N 0 0 415.877 3.488 50 30 HGEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1 ZINC000046132565 568430311 /nfs/dbraw/zinc/43/03/11/568430311.db2.gz CXCBGQWTKGPUSI-HNNXBMFYSA-N 0 0 417.412 3.113 50 30 HGEARN N#Cc1ccc(C(=O)NC2CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)cc1 ZINC000049406892 568449017 /nfs/dbraw/zinc/44/90/17/568449017.db2.gz LTTIZGZULIPDNJ-UHFFFAOYSA-N 0 0 417.444 3.122 50 30 HGEARN Cc1ccccc1-c1cc(C(=O)N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)[nH]n1 ZINC000049406864 568449078 /nfs/dbraw/zinc/44/90/78/568449078.db2.gz ROQBEGYWKULTAA-UHFFFAOYSA-N 0 0 413.481 3.291 50 30 HGEARN Cc1ccc(C)c(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1 ZINC000113562512 568452994 /nfs/dbraw/zinc/45/29/94/568452994.db2.gz KGXCSFCNWAMPTF-QGZVFWFLSA-N 0 0 417.494 3.326 50 30 HGEARN NC(=O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000000808285 568487289 /nfs/dbraw/zinc/48/72/89/568487289.db2.gz IDVQABLEQPCYJV-UHFFFAOYSA-N 0 0 401.846 3.332 50 30 HGEARN C=CCN(c1ccc(C(=O)NCCSCc2ccccc2)cc1)S(C)(=O)=O ZINC000002877631 568509278 /nfs/dbraw/zinc/50/92/78/568509278.db2.gz UQVMLLBBNXDAPR-UHFFFAOYSA-N 0 0 404.557 3.302 50 30 HGEARN C=CCOc1c(Br)cc(CNc2cccc(C(=O)NC)n2)cc1OC ZINC000095945586 568663654 /nfs/dbraw/zinc/66/36/54/568663654.db2.gz WBKPVKGQYMROHR-UHFFFAOYSA-N 0 0 406.280 3.389 50 30 HGEARN CCCCCCCCCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000096019493 568685702 /nfs/dbraw/zinc/68/57/02/568685702.db2.gz AMIDEMOPQZIRAE-MRXNPFEDSA-N 0 0 402.543 3.331 50 30 HGEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1 ZINC000012421001 568720718 /nfs/dbraw/zinc/72/07/18/568720718.db2.gz OVRGXZJYRPUCJI-UHFFFAOYSA-N 0 0 400.435 3.215 50 30 HGEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000096305226 568723255 /nfs/dbraw/zinc/72/32/55/568723255.db2.gz CUDHDLOLUYWAHE-CQSZACIVSA-N 0 0 411.556 3.374 50 30 HGEARN CC(C)n1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2F)c1=O ZINC000034694247 568734811 /nfs/dbraw/zinc/73/48/11/568734811.db2.gz AZUHLQXVFWMSIW-UHFFFAOYSA-N 0 0 421.407 3.128 50 30 HGEARN N#Cc1ccc(OCC(=O)NCC(=O)Nc2ccccc2Br)c(Cl)c1 ZINC000018963765 568744297 /nfs/dbraw/zinc/74/42/97/568744297.db2.gz TVKAFCFHRHPBSU-UHFFFAOYSA-N 0 0 422.666 3.108 50 30 HGEARN CCCN(CCC)C(=O)CCCC(=O)N1CCN(Cc2ccc(C#N)cc2)C[C@@H]1C ZINC000225699084 568779137 /nfs/dbraw/zinc/77/91/37/568779137.db2.gz PAVPFFKZYNRDFK-FQEVSTJZSA-N 0 0 412.578 3.410 50 30 HGEARN Cc1ccc(C)c(-n2nnnc2SCC(=O)N(CCC#N)c2ccccc2F)c1 ZINC000002641246 568793681 /nfs/dbraw/zinc/79/36/81/568793681.db2.gz USGZNCLVXYKPJO-UHFFFAOYSA-N 0 0 410.478 3.457 50 30 HGEARN COc1cc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)ccc1OC(F)F ZINC000002797803 568810447 /nfs/dbraw/zinc/81/04/47/568810447.db2.gz JVGTTXFDTXPGJS-LSFURLLWSA-N 0 0 404.373 3.304 50 30 HGEARN CCOC(=O)c1ccc(N[C@@H]2C=CC(=O)[C@@H]2Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000006026562 568835737 /nfs/dbraw/zinc/83/57/37/568835737.db2.gz ZGLGOGKPSFZBJV-TZIWHRDSSA-N 0 0 408.454 3.440 50 30 HGEARN O=C(N/C=N/OCc1ccc(Cl)c(Cl)c1)C1CCN(c2ncccn2)CC1 ZINC000003041942 568847934 /nfs/dbraw/zinc/84/79/34/568847934.db2.gz LGGXAPLAKOKFME-UHFFFAOYSA-N 0 0 408.289 3.276 50 30 HGEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@H]1CCCO1 ZINC000003171554 568859510 /nfs/dbraw/zinc/85/95/10/568859510.db2.gz IZOVPZXQQNGNKU-CYBMUJFWSA-N 0 0 420.332 3.264 50 30 HGEARN C=C1[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000003205520 568861652 /nfs/dbraw/zinc/86/16/52/568861652.db2.gz NRMLPJXDEJBKJE-QZTJIDSGSA-N 0 0 410.386 3.499 50 30 HGEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@@H]1COc2ccccc2O1 ZINC000218539129 568880681 /nfs/dbraw/zinc/88/06/81/568880681.db2.gz FPRCMJZICJTAGF-OAHLLOKOSA-N 0 0 405.479 3.162 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(C3CC3)c2c1=O ZINC000003452165 568906004 /nfs/dbraw/zinc/90/60/04/568906004.db2.gz SUULNUGGCTXLRN-JSGCOSHPSA-N 0 0 419.572 3.297 50 30 HGEARN COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccccc3)S2)cc1F ZINC000001244784 568908400 /nfs/dbraw/zinc/90/84/00/568908400.db2.gz HFSZZDFAKURFPG-KZKMUKRCSA-N 0 0 414.462 3.175 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O ZINC000003515895 568911512 /nfs/dbraw/zinc/91/15/12/568911512.db2.gz AJOPJJUNBVXZRY-CQSZACIVSA-N 0 0 423.494 3.108 50 30 HGEARN C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cs1 ZINC000003569242 568916357 /nfs/dbraw/zinc/91/63/57/568916357.db2.gz ZZZCNEYIVUWHNG-OAHLLOKOSA-N 0 0 403.504 3.378 50 30 HGEARN COc1cc2c(cc1OC)[C@@H]1Cc3c(cnn3-c3ccc(C#N)cc3)C(=O)N1CC2 ZINC000001393625 568925048 /nfs/dbraw/zinc/92/50/48/568925048.db2.gz DCPNDCWNOOXJJE-IBGZPJMESA-N 0 0 400.438 3.057 50 30 HGEARN CC(=O)C1(C(C)=O)[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)S(=O)(=O)c1ccccc1 ZINC000001402107 568927387 /nfs/dbraw/zinc/92/73/87/568927387.db2.gz LBTXGORFLPCPME-OALUTQOASA-N 0 0 401.871 3.338 50 30 HGEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cccnc2)C2C(=O)CCCC2=N3)cc1OC ZINC000004189672 568950204 /nfs/dbraw/zinc/95/02/04/568950204.db2.gz PONYAAVWWDASGV-FQEVSTJZSA-N 0 0 403.442 3.379 50 30 HGEARN CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F ZINC000004208175 568951767 /nfs/dbraw/zinc/95/17/67/568951767.db2.gz XUNZOWJMLQRAFS-INIZCTEOSA-N 0 0 419.425 3.478 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2CCC[C@H](C)C2)cs1 ZINC000012786989 568960357 /nfs/dbraw/zinc/96/03/57/568960357.db2.gz NPELUTYHFJMHII-ZDUSSCGKSA-N 0 0 413.547 3.123 50 30 HGEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(CC)cc2)C1=O ZINC000004166011 568963314 /nfs/dbraw/zinc/96/33/14/568963314.db2.gz NSRGFKGRVWLPMO-NRFANRHFSA-N 0 0 412.283 3.452 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)CCC2 ZINC000008231801 568984326 /nfs/dbraw/zinc/98/43/26/568984326.db2.gz FHIFBXKPBLGASL-UHFFFAOYSA-N 0 0 421.526 3.027 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1F ZINC000012467990 568991421 /nfs/dbraw/zinc/99/14/21/568991421.db2.gz GANSNRWIWDDVPU-HXUWFJFHSA-N 0 0 419.412 3.403 50 30 HGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1CCCc1ccccc1 ZINC000011762914 568992306 /nfs/dbraw/zinc/99/23/06/568992306.db2.gz ZFJQHAPORLSLAI-JOCHJYFZSA-N 0 0 409.574 3.323 50 30 HGEARN O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CCCCN1Cc1cc(C#CCO)cs1 ZINC000012224678 568994378 /nfs/dbraw/zinc/99/43/78/568994378.db2.gz DTGQMDOSLCBYNG-QFIPXVFZSA-N 0 0 420.538 3.271 50 30 HGEARN CCOc1ccc(NC(=NC)S[C@H]2CC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000006089850 568999119 /nfs/dbraw/zinc/99/91/19/568999119.db2.gz KHVFJCSRSLAHBG-KRWDZBQOSA-N 0 0 401.463 3.497 50 30 HGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1 ZINC000015085660 569004474 /nfs/dbraw/zinc/00/44/74/569004474.db2.gz YTAKQGXHLQERNO-SFHVURJKSA-N 0 0 401.422 3.146 50 30 HGEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2C)CC1=O ZINC000016903599 569005509 /nfs/dbraw/zinc/00/55/09/569005509.db2.gz LPKNPGRXEUPBHC-RTBURBONSA-N 0 0 405.498 3.287 50 30 HGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 ZINC000001004083 569006226 /nfs/dbraw/zinc/00/62/26/569006226.db2.gz TXSWDIUUXDAHOU-UHFFFAOYSA-N 0 0 400.500 3.239 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1 ZINC000002393729 569007164 /nfs/dbraw/zinc/00/71/64/569007164.db2.gz QKACFKVMRSBDAO-UHFFFAOYSA-N 0 0 409.471 3.028 50 30 HGEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cc2c(cc1Br)OCO2 ZINC000002478368 569007418 /nfs/dbraw/zinc/00/74/18/569007418.db2.gz HQNQUETUMBNXSS-INIZCTEOSA-N 0 0 423.263 3.267 50 30 HGEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccc2F)CC1 ZINC000015786595 569007651 /nfs/dbraw/zinc/00/76/51/569007651.db2.gz MXVLZEAKQDGOKJ-UHFFFAOYSA-N 0 0 414.481 3.151 50 30 HGEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)N[C@@H](C)c2ccccc2)c1=N ZINC000100627520 569008177 /nfs/dbraw/zinc/00/81/77/569008177.db2.gz MSNYKNAWXSBMNC-INIZCTEOSA-N 0 0 413.481 3.114 50 30 HGEARN O=C(c1ccccc1)N1CCN(CC#CC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000019874561 569018561 /nfs/dbraw/zinc/01/85/61/569018561.db2.gz FMMOQPLIUVIDKK-UHFFFAOYSA-N 0 0 410.517 3.384 50 30 HGEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000012893469 569020133 /nfs/dbraw/zinc/02/01/33/569020133.db2.gz JSGAJDMQCJUELT-UHFFFAOYSA-N 0 0 421.497 3.496 50 30 HGEARN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3n[nH]c(-c4ccco4)n3)C2)s1 ZINC000012923337 569023330 /nfs/dbraw/zinc/02/33/30/569023330.db2.gz ZFUPVRNTOHVITO-LBPRGKRZSA-N 0 0 421.504 3.124 50 30 HGEARN C=CCOc1ccccc1C(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 ZINC000012944094 569028814 /nfs/dbraw/zinc/02/88/14/569028814.db2.gz ZFLWNNLWPQEFSI-UHFFFAOYSA-N 0 0 407.514 3.265 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)n[nH]c1=S ZINC000012945051 569029014 /nfs/dbraw/zinc/02/90/14/569029014.db2.gz XGBRRXVDHRYYBV-UHFFFAOYSA-N 0 0 402.461 3.334 50 30 HGEARN COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1OC ZINC000006282449 569037292 /nfs/dbraw/zinc/03/72/92/569037292.db2.gz DWRQKPPKOBSATO-INIZCTEOSA-N 0 0 418.243 3.332 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000006382889 569046236 /nfs/dbraw/zinc/04/62/36/569046236.db2.gz OABDIUWQIWOZHM-CQSZACIVSA-N 0 0 403.188 3.223 50 30 HGEARN C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000006381968 569046268 /nfs/dbraw/zinc/04/62/68/569046268.db2.gz SQTAOLGIOIIKBW-BFUOFWGJSA-N 0 0 414.889 3.365 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)s1 ZINC000006473826 569058164 /nfs/dbraw/zinc/05/81/64/569058164.db2.gz HDDUDHJKTINOGL-INIZCTEOSA-N 0 0 412.471 3.218 50 30 HGEARN 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HGEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000009327848 519202360 /nfs/dbraw/zinc/20/23/60/519202360.db2.gz QBTWWKZVCZTJRW-UHFFFAOYSA-N 0 0 418.906 3.482 50 30 HGEARN C=CCn1c(SCC(=O)NC2CCCC2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320089 519206177 /nfs/dbraw/zinc/20/61/77/519206177.db2.gz GHXNMLAWANURAJ-UHFFFAOYSA-N 0 0 421.592 3.036 50 30 HGEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCC(C)C)cc2)c(=O)c1=O ZINC000033272735 519266365 /nfs/dbraw/zinc/26/63/65/519266365.db2.gz JSYVZDJIFOQCIM-UHFFFAOYSA-N 0 0 405.498 3.173 50 30 HGEARN C=CCn1cnc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2-c1cccc(Cl)c1 ZINC000034692930 519284105 /nfs/dbraw/zinc/28/41/05/519284105.db2.gz FCELULZHVZRZFT-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@H](CCO)C2)s1 ZINC000038149264 519329571 /nfs/dbraw/zinc/32/95/71/519329571.db2.gz ZEYSAMKAOROWNM-GOSISDBHSA-N 0 0 404.601 3.001 50 30 HGEARN CC(C)CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2 ZINC000012401291 519599957 /nfs/dbraw/zinc/59/99/57/519599957.db2.gz UTKKUYWBXFYBSF-HXUWFJFHSA-N 0 0 408.420 3.499 50 30 HGEARN CCCCCCCCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(OCC)cc1 ZINC000101028587 520036064 /nfs/dbraw/zinc/03/60/64/520036064.db2.gz ZNNXHLPZJOAVKD-UHFFFAOYSA-N 0 0 413.522 3.279 50 30 HGEARN CCNS(=O)(=O)c1ccc(C)c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1 ZINC000024507874 520050950 /nfs/dbraw/zinc/05/09/50/520050950.db2.gz BTGZCEBNBFKAOR-UHFFFAOYSA-N 0 0 424.444 3.094 50 30 HGEARN CCCS(=O)(=O)c1nnc(NC(=O)COc2ccc(Br)cc2)s1 ZINC000027664213 520547872 /nfs/dbraw/zinc/54/78/72/520547872.db2.gz OOMARUTWOVCJDG-UHFFFAOYSA-N 0 0 420.310 3.151 50 30 HGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 ZINC000020028814 520795029 /nfs/dbraw/zinc/79/50/29/520795029.db2.gz BHQJPCODQMBNIM-HXUWFJFHSA-N 0 0 404.869 3.306 50 30 HGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019770286 520824854 /nfs/dbraw/zinc/82/48/54/520824854.db2.gz GNJUHFNZQKFFBT-VFNWGFHPSA-N 0 0 411.454 3.105 50 30 HGEARN CCOc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)Nc2nc[nH]n2)cc1 ZINC000033175333 520830151 /nfs/dbraw/zinc/83/01/51/520830151.db2.gz PPHVJKOHUJETIN-UHFFFAOYSA-N 0 0 422.470 3.283 50 30 HGEARN CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)CCc2ccccc2)[C@H](O)C[C@@H]1O ZINC000027646930 521734327 /nfs/dbraw/zinc/73/43/27/521734327.db2.gz OZCBJWOYRKMMPF-QWPROEHNSA-N 0 0 413.558 3.355 50 30 in-vitro HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019536082 522879122 /nfs/dbraw/zinc/87/91/22/522879122.db2.gz HPUMFPFVDUHQBD-LJQANCHMSA-N 0 0 415.486 3.489 50 30 HGEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc3c(c1)CCN3C(C)=O)=C2 ZINC000079190478 523022828 /nfs/dbraw/zinc/02/28/28/523022828.db2.gz SKWCJFTWIYVUKR-UHFFFAOYSA-N 0 0 406.482 3.325 50 30 biogenic HGEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc(C(F)(F)F)c1 ZINC000001174152 525151488 /nfs/dbraw/zinc/15/14/88/525151488.db2.gz ARQNPWOFADQCHR-UHFFFAOYSA-N 0 0 411.405 3.176 50 30 HGEARN COc1cccc(N=C2NC(=O)SC2=Cc2ccc(OCC(N)=O)c(OC)c2)c1 ZINC000095477146 525777168 /nfs/dbraw/zinc/77/71/68/525777168.db2.gz ARVLINMGDAZIBE-RQZCQDPDSA-N 0 0 413.455 3.300 50 30 HGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000102528496 525785774 /nfs/dbraw/zinc/78/57/74/525785774.db2.gz CHVSFRGQBDRRDQ-GROYHEBESA-N 0 0 416.271 3.172 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000015184217 526443559 /nfs/dbraw/zinc/44/35/59/526443559.db2.gz PQPANVUEOIUFLB-UHFFFAOYSA-N 0 0 422.466 3.146 50 30 HGEARN N#CCCN(C(=O)COC(=O)c1cccnc1N1CCCC1)c1cccc(Cl)c1 ZINC000036735153 526450284 /nfs/dbraw/zinc/45/02/84/526450284.db2.gz VMDHSXKCABJQCH-UHFFFAOYSA-N 0 0 412.877 3.439 50 30 HGEARN N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1 ZINC000009812824 526479287 /nfs/dbraw/zinc/47/92/87/526479287.db2.gz QKNGREDJLOSXJQ-UHFFFAOYSA-N 0 0 423.494 3.220 50 30 HGEARN N#Cc1ccsc1NC(=O)CCN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000032764653 526769463 /nfs/dbraw/zinc/76/94/63/526769463.db2.gz QYZRMDIRPUAYJG-IBGZPJMESA-N 0 0 424.526 3.228 50 30 HGEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1 ZINC000032073097 526785299 /nfs/dbraw/zinc/78/52/99/526785299.db2.gz BGAREKFRGFUVFD-UHFFFAOYSA-N 0 0 423.860 3.410 50 30 HGEARN N#Cc1nc(COc2ccc(F)cc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032123991 526785531 /nfs/dbraw/zinc/78/55/31/526785531.db2.gz ULBILNDWBPZSNN-CABCVRRESA-N 0 0 406.417 3.050 50 30 biogenic HGEARN NC(=NOCC(=O)N[C@@H]1CCCc2ccccc21)c1cc(Br)cs1 ZINC000055047342 526805192 /nfs/dbraw/zinc/80/51/92/526805192.db2.gz RLEMIHAPWHHYAZ-CQSZACIVSA-N 0 0 408.321 3.341 50 30 HGEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)N1CCOCC1 ZINC000021355766 526827799 /nfs/dbraw/zinc/82/77/99/526827799.db2.gz CWYYJPSZTZKVQP-QHCPKHFHSA-N 0 0 407.470 3.119 50 30 HGEARN O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000098087128 527042195 /nfs/dbraw/zinc/04/21/95/527042195.db2.gz KXJHLWUUYPDHGI-QGOAFFKASA-N 0 0 410.455 3.323 50 30 HGEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNC[C@@H]1CCCO1 ZINC000020575891 527139220 /nfs/dbraw/zinc/13/92/20/527139220.db2.gz ROWBWMRIICHLDE-ZCQLHAAUSA-N 0 0 422.503 3.030 50 30 HGEARN O=C(C[C@@H]1Sc2ccccc2NC1=O)NOC(=O)c1cccc(C(F)(F)F)c1 ZINC000001038275 527145394 /nfs/dbraw/zinc/14/53/94/527145394.db2.gz NNKCPADIALIAFS-AWEZNQCLSA-N 0 0 410.373 3.397 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(-n2cccc2)c1 ZINC000035307329 527371462 /nfs/dbraw/zinc/37/14/62/527371462.db2.gz BXWKDQZRWNZWRP-UHFFFAOYSA-N 0 0 408.483 3.200 50 30 HGEARN O=C(COc1coc(CN2CCSCC2)cc1=O)NCc1ccccc1Cl ZINC000040267015 527478448 /nfs/dbraw/zinc/47/84/48/527478448.db2.gz OFCREZDQKQNSBX-UHFFFAOYSA-N 0 0 408.907 3.378 50 30 HGEARN CCN(CC)c1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000815987 557090502 /nfs/dbraw/zinc/09/05/02/557090502.db2.gz VRBZHVXOTNDLRR-HSZRJFAPSA-N 0 0 423.557 3.360 50 30 HGEARN Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C ZINC000001121876 557191526 /nfs/dbraw/zinc/19/15/26/557191526.db2.gz MTNPDKOYJHGWTK-UHFFFAOYSA-N 0 0 400.891 3.485 50 30 HGEARN Oc1ccc(Br)cc1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000001798323 557288984 /nfs/dbraw/zinc/28/89/84/557288984.db2.gz PZFTVEHSQOZBCZ-GIJQJNRQSA-N 0 0 405.277 3.496 50 30 HGEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000002374381 557341783 /nfs/dbraw/zinc/34/17/83/557341783.db2.gz MSKNTEITCDHFSQ-DHRITJCHSA-N 0 0 420.473 3.187 50 30 HGEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000004015869 557505352 /nfs/dbraw/zinc/50/53/52/557505352.db2.gz PYDRQEWGKYTRNL-YCIYHOANSA-N 0 0 424.412 3.345 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000004019554 557505521 /nfs/dbraw/zinc/50/55/21/557505521.db2.gz SPAZVEMDVPHEKY-SPLOXXLWSA-N 0 0 423.465 3.243 50 30 HGEARN CCOC1(OCC)[C@]2(Cl)c3c(c(O)ccc3O)[C@@]1(Cl)C(Cl)=C2Cl ZINC000004113958 557515148 /nfs/dbraw/zinc/51/51/48/557515148.db2.gz RFSQLNWNPPSREQ-TXFQPVFDSA-N 0 0 400.085 3.368 50 30 HGEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(F)cc3)C2=O)cc1 ZINC000004188777 557526735 /nfs/dbraw/zinc/52/67/35/557526735.db2.gz PSERZWBHLSCITM-FZJZADEZSA-N 0 0 414.462 3.148 50 30 HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000004476360 557557209 /nfs/dbraw/zinc/55/72/09/557557209.db2.gz LVJVKQGMDAORCP-OAHLLOKOSA-N 0 0 411.376 3.186 50 30 HGEARN O=C1C(=O)N2c3ccccc3NC(=O)[C@]23Nc2ccccc2NC(c2ccccc2)=C13 ZINC000004978519 557619888 /nfs/dbraw/zinc/61/98/88/557619888.db2.gz YLHOUASIOUQOEY-XMMPIXPASA-N 0 0 408.417 3.200 50 30 HGEARN Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NNC2=NC(=O)[C@H](C)S2)cc1 ZINC000006167877 557692454 /nfs/dbraw/zinc/69/24/54/557692454.db2.gz YRWAATZIKVZRTG-HXJASHHUSA-N 0 0 417.512 3.013 50 30 HGEARN C=CCn1nnnc1NCc1cc(Br)cc(Br)c1OC ZINC000007602058 557750778 /nfs/dbraw/zinc/75/07/78/557750778.db2.gz LLFUSEWXJQTODY-UHFFFAOYSA-N 0 0 403.078 3.005 50 30 HGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1 ZINC000009110547 557823957 /nfs/dbraw/zinc/82/39/57/557823957.db2.gz VJGGEPNIVYNMGC-SFHVURJKSA-N 0 0 401.846 3.309 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000009350540 557838257 /nfs/dbraw/zinc/83/82/57/557838257.db2.gz MPIPCOUNYCBNBQ-IEBWSBKVSA-N 0 0 408.410 3.352 50 30 HGEARN CN(C)c1ccc([C@H]2c3c(N)c(C#N)c(N)nc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019931941 558310554 /nfs/dbraw/zinc/31/05/54/558310554.db2.gz ZXLCQZLFOSAPPF-QGZVFWFLSA-N 0 0 403.486 3.351 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F ZINC000020028972 558323417 /nfs/dbraw/zinc/32/34/17/558323417.db2.gz VQQHHTRRVYLITH-LIXBPZJASA-N 0 0 401.434 3.002 50 30 HGEARN CCCCN1C(=O)[C@@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(C(C)=O)=C1C ZINC000012419974 558403188 /nfs/dbraw/zinc/40/31/88/558403188.db2.gz FWRNYUPDSNHQBQ-LJQANCHMSA-N 0 0 412.408 3.231 50 30 HGEARN COc1ccc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)C)c3ccccc32)cc1 ZINC000004368952 558462296 /nfs/dbraw/zinc/46/22/96/558462296.db2.gz DOVXRCAIJDKMNM-VXPUYCOJSA-N 0 0 406.438 3.137 50 30 HGEARN CCC(=O)N(c1nnc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)s1)C1CC1 ZINC000012803786 558472703 /nfs/dbraw/zinc/47/27/03/558472703.db2.gz CWHSKNDGUSTANT-LBPRGKRZSA-N 0 0 407.565 3.267 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000013131027 558520116 /nfs/dbraw/zinc/52/01/16/558520116.db2.gz USEJJZUGYUYHND-IBGZPJMESA-N 0 0 406.417 3.086 50 30 HGEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000013423881 558532117 /nfs/dbraw/zinc/53/21/17/558532117.db2.gz PEUKKNBVCVXXGO-JHGXHUTESA-N 0 0 411.483 3.453 50 30 HGEARN COc1ccccc1N1/C(=N/C(=O)CC2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000013554799 558539778 /nfs/dbraw/zinc/53/97/78/558539778.db2.gz GJIKXCDCHXUCEZ-HTXRYDERSA-N 0 0 422.572 3.267 50 30 HGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000013777814 558592608 /nfs/dbraw/zinc/59/26/08/558592608.db2.gz PTWVTXVWTBAKCJ-XWSJACJDSA-N 0 0 420.266 3.488 50 30 HGEARN N#Cc1cc(NN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])cc1C#N ZINC000004524338 558652111 /nfs/dbraw/zinc/65/21/11/558652111.db2.gz SPTJKRDQYGJYAD-UHFFFAOYSA-N 0 0 402.153 3.268 50 30 HGEARN Oc1ccc(I)cc1CN=Nc1nncc(-c2ccccc2)n1 ZINC000015015699 558701662 /nfs/dbraw/zinc/70/16/62/558701662.db2.gz YIUIGHGULWICNP-GIJQJNRQSA-N 0 0 417.210 3.295 50 30 HGEARN N#Cc1ccc(CN2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000015742240 558751293 /nfs/dbraw/zinc/75/12/93/558751293.db2.gz NXXGPQHDKNFRBJ-UHFFFAOYSA-N 0 0 419.485 3.025 50 30 HGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2cc(C)ccc2C)cc1OC ZINC000017089874 558818423 /nfs/dbraw/zinc/81/84/23/558818423.db2.gz YZGSTBQDWDMDDX-UUYOSTAYSA-N 0 0 414.487 3.023 50 30 HGEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000017858967 558828394 /nfs/dbraw/zinc/82/83/94/558828394.db2.gz JTOWMCKMEVFSMI-NRFANRHFSA-N 0 0 424.497 3.314 50 30 HGEARN Cc1ccc(S(=O)(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCc3ccccc32)cc1 ZINC000018126335 558831622 /nfs/dbraw/zinc/83/16/22/558831622.db2.gz GHDQJIHWOUHCRK-UHFFFAOYSA-N 0 0 421.526 3.431 50 30 HGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000004600561 558840293 /nfs/dbraw/zinc/84/02/93/558840293.db2.gz IQPRYPQVZGUFGR-KZKMUKRCSA-N 0 0 414.462 3.175 50 30 HGEARN C=CCN(CC=C)C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(CCC(C)C)C1=O ZINC000299769941 558841606 /nfs/dbraw/zinc/84/16/06/558841606.db2.gz YJNSLNVIDNYPPO-XMMPIXPASA-N 0 0 412.530 3.329 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1 ZINC000013550056 558843238 /nfs/dbraw/zinc/84/32/38/558843238.db2.gz MTOCDBQCUACZID-FQEVSTJZSA-N 0 0 402.454 3.255 50 30 HGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F ZINC000013728463 558861277 /nfs/dbraw/zinc/86/12/77/558861277.db2.gz KYSOFQCWIUNONW-IBGZPJMESA-N 0 0 423.448 3.031 50 30 HGEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c(OC)c1 ZINC000013776862 558868450 /nfs/dbraw/zinc/86/84/50/558868450.db2.gz YOVVKOAOTCJJOO-JAIQZWGSSA-N 0 0 411.410 3.151 50 30 HGEARN O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NCc1ccco1 ZINC000004663696 558875896 /nfs/dbraw/zinc/87/58/96/558875896.db2.gz SOWCJEJQECJCPE-YDZHTSKRSA-N 0 0 408.483 3.295 50 30 HGEARN NC(=NOCc1cc(Cl)c2c(c1)OCCO2)c1cccnc1N1CCCCC1 ZINC000057987132 558892503 /nfs/dbraw/zinc/89/25/03/558892503.db2.gz YDXZQCKUYOFBOS-UHFFFAOYSA-N 0 0 402.882 3.334 50 30 HGEARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1 ZINC000058161221 558905437 /nfs/dbraw/zinc/90/54/37/558905437.db2.gz HTOQTWQHFHIFNA-UHFFFAOYSA-N 0 0 422.529 3.136 50 30 HGEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)Cc1ccccc1F)C2 ZINC000097137786 558996573 /nfs/dbraw/zinc/99/65/73/558996573.db2.gz BXCBFQUPFDLMKA-QHCPKHFHSA-N 0 0 410.493 3.312 50 30 HGEARN CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc2s1 ZINC000033299078 559048348 /nfs/dbraw/zinc/04/83/48/559048348.db2.gz JUURHGWMQJVBHR-UHFFFAOYSA-N 0 0 421.525 3.152 50 30 HGEARN N#Cc1cccc(C(=O)N2CCN(Cc3noc(-c4cccc(Cl)c4)n3)CC2)c1 ZINC000033327737 559060685 /nfs/dbraw/zinc/06/06/85/559060685.db2.gz PVKCVYVSDJUSJS-UHFFFAOYSA-N 0 0 407.861 3.220 50 30 HGEARN OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO ZINC000095681715 559087845 /nfs/dbraw/zinc/08/78/45/559087845.db2.gz XQULMKMNFZLURS-UHFFFAOYSA-N 0 0 412.117 3.418 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1F ZINC000101316539 559146031 /nfs/dbraw/zinc/14/60/31/559146031.db2.gz NJFQXSBWEXDVBI-OYYNGEPBSA-N 0 0 415.461 3.390 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(CC)cc1 ZINC000102009031 559148902 /nfs/dbraw/zinc/14/89/02/559148902.db2.gz YIFMTEOMTVBMDG-CFSSXQINSA-N 0 0 411.498 3.425 50 30 HGEARN Cc1ccc(S(=O)(=O)/N=C2/C=C(Cl)C(=O)C(NC(=O)c3ccccc3)=C2)cc1 ZINC000102311058 559149890 /nfs/dbraw/zinc/14/98/90/559149890.db2.gz RYHOTFABVNSGJI-HAHDFKILSA-N 0 0 414.870 3.144 50 30 HGEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000004827162 559155647 /nfs/dbraw/zinc/15/56/47/559155647.db2.gz ZZHXOIJSVIYUCN-IBGZPJMESA-N 0 0 421.453 3.215 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2/N=C\c2cc([N+](=O)[O-])ccc2Cl)n(C)c1=O ZINC000103609908 559156458 /nfs/dbraw/zinc/15/64/58/559156458.db2.gz NQDCJVANUPESJS-NHDPSOOVSA-N 0 0 414.805 3.189 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(F)cc2)cc1 ZINC000100129487 559162264 /nfs/dbraw/zinc/16/22/64/559162264.db2.gz WWRMUWBHFMPIIJ-KSSFIOAISA-N 0 0 408.429 3.310 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2C)[C@H]1c1cccnc1 ZINC000005027669 559230511 /nfs/dbraw/zinc/23/05/11/559230511.db2.gz ZMSNFNRSHMIGQP-HXUWFJFHSA-N 0 0 410.470 3.402 50 30 HGEARN N#Cc1c(NC(=O)CN2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)sc2c1CCCCC2 ZINC000100575558 559230684 /nfs/dbraw/zinc/23/06/84/559230684.db2.gz RYECMPYBDOLJHA-KGLIPLIRSA-N 0 0 417.918 3.345 50 30 HGEARN O=S(=O)(c1ccc(N=Cc2ccc(Br)cc2)cc1)N1CCOCC1 ZINC000252460519 559277317 /nfs/dbraw/zinc/27/73/17/559277317.db2.gz GBUKCMVIAZYNKQ-UHFFFAOYSA-N 0 0 409.305 3.221 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2N=Cc2cc([N+](=O)[O-])ccc2Cl)n(C)c1=O ZINC000252622164 559278799 /nfs/dbraw/zinc/27/87/99/559278799.db2.gz NQDCJVANUPESJS-UHFFFAOYSA-N 0 0 414.805 3.189 50 30 HGEARN CSc1nc(N)nc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1C#N ZINC000005178017 559289160 /nfs/dbraw/zinc/28/91/60/559289160.db2.gz NQBXRJHNVVYBRR-ABROSTTOSA-N 0 0 417.604 3.466 50 30 HGEARN COc1cc(C2=NO[C@@]3(CC(=O)N(c4c(C)cccc4C)C3=O)C2)ccc1OCC#N ZINC000005205105 560539172 /nfs/dbraw/zinc/53/91/72/560539172.db2.gz VXNFIJZPCZNECT-HSZRJFAPSA-N 0 0 419.437 3.041 50 30 HGEARN Cc1cc(=O)oc2cc(O[C@H](C)C(=O)NCCCN3CCCC3=O)c(Cl)cc12 ZINC000005271937 560561121 /nfs/dbraw/zinc/56/11/21/560561121.db2.gz QXYOMNBFHQEYID-CYBMUJFWSA-N 0 0 406.866 3.491 50 30 HGEARN N#CCc1ccc(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)cc1 ZINC000005313679 560564424 /nfs/dbraw/zinc/56/44/24/560564424.db2.gz XFTOZCCPNXPBLT-UHFFFAOYSA-N 0 0 400.434 3.170 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2)cc1 ZINC000002662226 560587388 /nfs/dbraw/zinc/58/73/88/560587388.db2.gz NRIPVJQNPBGDFR-UHFFFAOYSA-N 0 0 405.195 3.396 50 30 HGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000005489417 560597891 /nfs/dbraw/zinc/59/78/91/560597891.db2.gz ISWDBUYYZKHYOJ-KCSHYBADSA-N 0 0 407.344 3.395 50 30 HGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000005565244 560615888 /nfs/dbraw/zinc/61/58/88/560615888.db2.gz CYHRAGHBKCOFRE-JBCNATCCSA-N 0 0 408.498 3.377 50 30 HGEARN C=CCNC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000005638985 560635873 /nfs/dbraw/zinc/63/58/73/560635873.db2.gz ZQRMBYLZWOPJCL-UHFFFAOYSA-N 0 0 415.471 3.468 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1 ZINC000017251462 560705100 /nfs/dbraw/zinc/70/51/00/560705100.db2.gz ZJVDDTHGCZQGKQ-LHSJRXKWSA-N 0 0 423.465 3.330 50 30 HGEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc2ccccc2c1 ZINC000100874832 560761589 /nfs/dbraw/zinc/76/15/89/560761589.db2.gz URACPAIUNPWLST-LNVKXUELSA-N 0 0 423.519 3.431 50 30 HGEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1SC ZINC000101041374 560766921 /nfs/dbraw/zinc/76/69/21/560766921.db2.gz DOZQSUNTADILSI-VXPUYCOJSA-N 0 0 416.549 3.203 50 30 HGEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccccc1S(C)(=O)=O ZINC000101041737 560767007 /nfs/dbraw/zinc/76/70/07/560767007.db2.gz MSZSEIJOIHXTIM-ZZEZOPTASA-N 0 0 404.900 3.134 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000101062554 560768817 /nfs/dbraw/zinc/76/88/17/560768817.db2.gz WHLXADDXNXJKMR-SXWSKBOKSA-N 0 0 403.188 3.067 50 30 HGEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc2c(c1)OCO2 ZINC000018041753 560774279 /nfs/dbraw/zinc/77/42/79/560774279.db2.gz BUJWUFSOSDFSRU-XOMICKMZSA-N 0 0 401.419 3.145 50 30 HGEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nnnn32)ccc1OCc1ccccc1 ZINC000018190396 560781800 /nfs/dbraw/zinc/78/18/00/560781800.db2.gz 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COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000102564511 560816491 /nfs/dbraw/zinc/81/64/91/560816491.db2.gz QTQQLLWHIICSKT-NHFXJNLRSA-N 0 0 410.470 3.185 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000102721616 560821426 /nfs/dbraw/zinc/82/14/26/560821426.db2.gz XMINPELTQFEQFR-NHFXJNLRSA-N 0 0 411.454 3.167 50 30 HGEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccco1 ZINC000102744224 560823794 /nfs/dbraw/zinc/82/37/94/560823794.db2.gz WLFPRBOEGYNOSJ-SELCWUDQSA-N 0 0 418.877 3.315 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1 ZINC000102804103 560826770 /nfs/dbraw/zinc/82/67/70/560826770.db2.gz WLSJMSRPMXCNCP-NHFXJNLRSA-N 0 0 401.422 3.107 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2)c1 ZINC000102883348 560833959 /nfs/dbraw/zinc/83/39/59/560833959.db2.gz VQMXBBBYMLUYEP-JBCNATCCSA-N 0 0 424.497 3.077 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102926760 560834480 /nfs/dbraw/zinc/83/44/80/560834480.db2.gz GDCMKOKZQXIVPW-HVESIFNPSA-N 0 0 416.817 3.052 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1 ZINC000102896625 560834825 /nfs/dbraw/zinc/83/48/25/560834825.db2.gz NFDVMLMZQVMRBK-YDJIHCHBSA-N 0 0 410.470 3.329 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000102931631 560835585 /nfs/dbraw/zinc/83/55/85/560835585.db2.gz ZNWJDBUPMVEYGN-NHFXJNLRSA-N 0 0 411.454 3.080 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000104204533 560849793 /nfs/dbraw/zinc/84/97/93/560849793.db2.gz BFMINWCCNKOZCS-NHFXJNLRSA-N 0 0 411.454 3.167 50 30 HGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)COc3ccccc3C#N)sc2C1 ZINC000005752850 560898558 /nfs/dbraw/zinc/89/85/58/560898558.db2.gz VGUQJXLCZJQZRO-CYBMUJFWSA-N 0 0 409.467 3.177 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1 ZINC000018022858 568417862 /nfs/dbraw/zinc/41/78/62/568417862.db2.gz WUHQIMMBJVCTEL-HXUWFJFHSA-N 0 0 401.422 3.264 50 30 HGEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 ZINC000046132203 568428447 /nfs/dbraw/zinc/42/84/47/568428447.db2.gz XAOJKBGPFPOZAD-INIZCTEOSA-N 0 0 411.458 3.109 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccccn1 ZINC000046126049 568428574 /nfs/dbraw/zinc/42/85/74/568428574.db2.gz NKEQPZXCYZCMFR-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130249 568429305 /nfs/dbraw/zinc/42/93/05/568429305.db2.gz SEJALIIJRCIDDF-IBGZPJMESA-N 0 0 413.449 3.379 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@H]2CCCO2)c1 ZINC000046131239 568429438 /nfs/dbraw/zinc/42/94/38/568429438.db2.gz WSIUCGTUVNTCSM-HXUWFJFHSA-N 0 0 409.486 3.467 50 30 HGEARN Cc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)cc1 ZINC000046134078 568429705 /nfs/dbraw/zinc/42/97/05/568429705.db2.gz RZSWWIOWBIHIFJ-UHFFFAOYSA-N 0 0 400.910 3.179 50 30 HGEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1cccc(F)c1)NCCN1CCOCC1 ZINC000046133568 568429767 /nfs/dbraw/zinc/42/97/67/568429767.db2.gz ICAZEYKMOYFHMF-UHFFFAOYSA-N 0 0 418.900 3.318 50 30 HGEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000046140713 568430073 /nfs/dbraw/zinc/43/00/73/568430073.db2.gz YYIJLZIFYXEVMU-UHFFFAOYSA-N 0 0 420.435 3.236 50 30 HGEARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nc(C)cc(C)c1C#N ZINC000012249704 568455842 /nfs/dbraw/zinc/45/58/42/568455842.db2.gz JNNNHEGNUDAXHL-UHFFFAOYSA-N 0 0 415.471 3.105 50 30 HGEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1 ZINC000000837287 568515016 /nfs/dbraw/zinc/51/50/16/568515016.db2.gz ALZFXLALBQBWQJ-UHFFFAOYSA-N 0 0 403.529 3.391 50 30 HGEARN C=CCNC(=S)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2 ZINC000020387356 568603560 /nfs/dbraw/zinc/60/35/60/568603560.db2.gz BMTNBNDMZNVDCU-UHFFFAOYSA-N 0 0 420.888 3.443 50 30 HGEARN CCCN(CCC)C(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000021354737 568688069 /nfs/dbraw/zinc/68/80/69/568688069.db2.gz VKPGNKWTOWGVCN-UHFFFAOYSA-N 0 0 408.502 3.238 50 30 HGEARN Cc1nc(SCC(=O)Nc2ccc(CN3CCOCC3)cc2)c(C#N)c(C)c1C ZINC000021477267 568703334 /nfs/dbraw/zinc/70/33/34/568703334.db2.gz VXGVKHOXFHEWCQ-UHFFFAOYSA-N 0 0 410.543 3.442 50 30 HGEARN N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@H]21 ZINC000000989195 568760702 /nfs/dbraw/zinc/76/07/02/568760702.db2.gz CFAUNHRSEJYEBL-QYZOEREBSA-N 0 0 419.282 3.461 50 30 HGEARN CCOc1ccc(NC(=NC)S[C@@H]2CC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000097020890 568766348 /nfs/dbraw/zinc/76/63/48/568766348.db2.gz KHVFJCSRSLAHBG-QGZVFWFLSA-N 0 0 401.463 3.497 50 30 HGEARN CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1 ZINC000001099163 568769949 /nfs/dbraw/zinc/76/99/49/568769949.db2.gz XDUUHYPIANDGON-UHFFFAOYSA-N 0 0 417.365 3.071 50 30 HGEARN COC(=O)[C@](NC(=O)c1cccs1)(C1C(=O)CC(C)(C)CC1=O)C(F)(F)F ZINC000002486878 568775243 /nfs/dbraw/zinc/77/52/43/568775243.db2.gz OUJBCSAFUZEXMG-MRXNPFEDSA-N 0 0 405.394 3.153 50 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Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1 ZINC000019137715 568852580 /nfs/dbraw/zinc/85/25/80/568852580.db2.gz ZZXDEMANUIUDPF-OAQYLSRUSA-N 0 0 424.497 3.197 50 30 HGEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)C1CC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000003627158 568864985 /nfs/dbraw/zinc/86/49/85/568864985.db2.gz SPPSJVMGIBUVNF-OAQYLSRUSA-N 0 0 420.431 3.499 50 30 HGEARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1C ZINC000003290456 568873577 /nfs/dbraw/zinc/87/35/77/568873577.db2.gz XDYJJQSADPFTPH-UHFFFAOYSA-N 0 0 403.822 3.129 50 30 HGEARN CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccc(OC)c1 ZINC000058161188 568894391 /nfs/dbraw/zinc/89/43/91/568894391.db2.gz MEFBJAHIOPLSIQ-SFHVURJKSA-N 0 0 422.890 3.193 50 30 HGEARN CCOC(=O)CCCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000003444623 568904328 /nfs/dbraw/zinc/90/43/28/568904328.db2.gz CPWZXIQCLLQIMI-UHFFFAOYSA-N 0 0 405.907 3.319 50 30 HGEARN N#Cc1cc(C#N)c(SCc2cc3c(cc2Br)OCCO3)nc1N ZINC000025665532 568907207 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CCCOC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)ccc1N1CCOCC1 ZINC000004749065 132287407 /nfs/dbraw/zinc/28/74/07/132287407.db2.gz MMQCLQVQRXGMHL-UHFFFAOYSA-N 0 0 411.433 3.353 50 30 HGEARN N#Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000006123569 132309248 /nfs/dbraw/zinc/30/92/48/132309248.db2.gz DGGBVWMCEBCVKU-UHFFFAOYSA-N 0 0 405.376 3.431 50 30 HGEARN C#CC(CC)(CC)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)[C@H](C)CC ZINC000032745127 518238793 /nfs/dbraw/zinc/23/87/93/518238793.db2.gz VQVSSYJCCSJGAB-DNVCBOLYSA-N 0 0 420.937 3.336 50 30 HGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1OCC ZINC000031817488 518331453 /nfs/dbraw/zinc/33/14/53/518331453.db2.gz FJXGPEXBSCYULE-OAHLLOKOSA-N 0 0 419.441 3.211 50 30 HGEARN C=CCN(Cc1ccc(Cl)s1)CN1C(=O)C(=O)c2cc3c(cc21)OCCO3 ZINC000032509410 518780948 /nfs/dbraw/zinc/78/09/48/518780948.db2.gz GUKIDULGFMCAGA-UHFFFAOYSA-N 0 0 404.875 3.348 50 30 HGEARN C=CCN1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020647173 518848006 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HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(F)c(Br)c1 ZINC000049735333 519080104 /nfs/dbraw/zinc/08/01/04/519080104.db2.gz XKDUKRCBXNDJNW-SNVBAGLBSA-N 0 0 424.295 3.434 50 30 HGEARN C=CCSc1nnc(NC(=O)c2nn(-c3ccc(OCC)cc3)ccc2=O)s1 ZINC000009206178 519089840 /nfs/dbraw/zinc/08/98/40/519089840.db2.gz MOUNGOVMDAXXES-UHFFFAOYSA-N 0 0 415.500 3.013 50 30 HGEARN C=CCn1c(C(=O)NCc2ccc(C)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561444 519165340 /nfs/dbraw/zinc/16/53/40/519165340.db2.gz RIKIZNRMSAMYHF-UHFFFAOYSA-N 0 0 411.527 3.316 50 30 HGEARN C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccncc1 ZINC000006784796 519243472 /nfs/dbraw/zinc/24/34/72/519243472.db2.gz QSSXECRULRUNMX-UHFFFAOYSA-N 0 0 415.544 3.069 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O ZINC000021475280 519258351 /nfs/dbraw/zinc/25/83/51/519258351.db2.gz BRUUWXIMUVWVMU-CYBMUJFWSA-N 0 0 421.478 3.277 50 30 HGEARN CCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000034878963 520337381 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COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)c1 ZINC000102493065 525758796 /nfs/dbraw/zinc/75/87/96/525758796.db2.gz MPABRQLJLOWURY-YDJIHCHBSA-N 0 0 401.422 3.107 50 30 HGEARN COc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1OC(F)F ZINC000007064476 525762274 /nfs/dbraw/zinc/76/22/74/525762274.db2.gz RLJTXPXSUJPHDO-FMIVXFBMSA-N 0 0 411.426 3.443 50 30 HGEARN COc1cccc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1OC(F)F ZINC000096792407 525770222 /nfs/dbraw/zinc/77/02/22/525770222.db2.gz RLJTXPXSUJPHDO-XFXZXTDPSA-N 0 0 411.426 3.443 50 30 HGEARN C[C@@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)c1c[nH]c2ccccc21 ZINC000032873881 525885434 /nfs/dbraw/zinc/88/54/34/525885434.db2.gz PELIWBFTECUJEK-OAHLLOKOSA-N 0 0 402.454 3.466 50 30 HGEARN C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(CCC#N)CCC#N)o1 ZINC000022471474 525931406 /nfs/dbraw/zinc/93/14/06/525931406.db2.gz RQGSXPCARYGWAJ-CYBMUJFWSA-N 0 0 403.439 3.097 50 30 HGEARN Cc1c2c(cc3c1OCN(CCN1CCOCC1)C3)C(=O)/C(=C\c1ccccc1)O2 ZINC000020713737 525932732 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HGEARN O=C1Nc2ccccc2C1=NNC(=NC[C@@H]1CCCO1)SCCOc1ccccc1 ZINC000013128604 527090843 /nfs/dbraw/zinc/09/08/43/527090843.db2.gz BSNCBCGFRVZNHE-KRWDZBQOSA-N 0 0 424.526 3.280 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300807 527274594 /nfs/dbraw/zinc/27/45/94/527274594.db2.gz VAALHCITPYDXEV-SFEXGQDGSA-N 0 0 420.943 3.184 50 30 HGEARN O=C(Nc1cccc(C#Cc2cccs2)c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000040104562 527325773 /nfs/dbraw/zinc/32/57/73/527325773.db2.gz MIVMXCKGUTZFMC-FQEVSTJZSA-N 0 0 409.511 3.003 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(-n2cccc2)cc1 ZINC000035336507 527369545 /nfs/dbraw/zinc/36/95/45/527369545.db2.gz WBPMUFPBYLKDSX-UHFFFAOYSA-N 0 0 408.483 3.200 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000626493 557022745 /nfs/dbraw/zinc/02/27/45/557022745.db2.gz ONYTYSNCKYLSLX-IBGZPJMESA-N 0 0 401.459 3.243 50 30 HGEARN CNC(=S)N=NCc1cc(Br)c(OCc2ccncc2)c(OC)c1 ZINC000000681080 557055859 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30 HGEARN N#CC1(C#N)[C@@H](c2ccc(OCC(N)=O)cc2)[C@@H]1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000004652933 557576288 /nfs/dbraw/zinc/57/62/88/557576288.db2.gz WZEFSYSPFBJGMB-AUORSTPFSA-N 0 0 403.482 3.083 50 30 HGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000004889269 557610164 /nfs/dbraw/zinc/61/01/64/557610164.db2.gz UEARQICLCOIRMO-KRWDZBQOSA-N 0 0 416.271 3.328 50 30 HGEARN CN1C(=O)C(=NNc2ccccn2)c2cc(Br)cc(Br)c21 ZINC000004982598 557620466 /nfs/dbraw/zinc/62/04/66/557620466.db2.gz QJMCKXGJRAMZMD-UNOMPAQXSA-N 0 0 410.069 3.399 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)ccc1O ZINC000009015111 557819458 /nfs/dbraw/zinc/81/94/58/557819458.db2.gz FMKXMYWCBRNXTE-MRXNPFEDSA-N 0 0 418.243 3.371 50 30 HGEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009243851 557832351 /nfs/dbraw/zinc/83/23/51/557832351.db2.gz QFICHVZIGIQSGF-IBGZPJMESA-N 0 0 415.511 3.459 50 30 HGEARN COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(CCc2ccccc2)C1=O ZINC000009846282 557850280 /nfs/dbraw/zinc/85/02/80/557850280.db2.gz SABACIMAYSOOPH-URCNCYKTSA-N 0 0 424.478 3.336 50 30 HGEARN CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nnc(-c3cccs3)o2)n1 ZINC000019796946 558284563 /nfs/dbraw/zinc/28/45/63/558284563.db2.gz MQAPEJFQHGSEEL-UHFFFAOYSA-N 0 0 415.504 3.037 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000019832232 558292018 /nfs/dbraw/zinc/29/20/18/558292018.db2.gz WJNSEFOSGMTATA-FQEVSTJZSA-N 0 0 413.470 3.398 50 30 HGEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc(F)c1 ZINC000020309190 558354709 /nfs/dbraw/zinc/35/47/09/558354709.db2.gz GQCJEEDRFWKYBC-GOSISDBHSA-N 0 0 418.852 3.325 50 30 HGEARN CC(C)CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2 ZINC000012401293 558397254 /nfs/dbraw/zinc/39/72/54/558397254.db2.gz UTKKUYWBXFYBSF-FQEVSTJZSA-N 0 0 408.420 3.499 50 30 HGEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2c(C)cc(=O)oc2C)c1C#N ZINC000010767789 558443936 /nfs/dbraw/zinc/44/39/36/558443936.db2.gz JLWIALZZARUKLZ-UHFFFAOYSA-N 0 0 419.437 3.331 50 30 HGEARN C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013059775 558509687 /nfs/dbraw/zinc/50/96/87/558509687.db2.gz SAFAHASDXSDDLB-ZDUSSCGKSA-N 0 0 421.906 3.217 50 30 HGEARN C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013059797 558509705 /nfs/dbraw/zinc/50/97/05/558509705.db2.gz PFGYNWAMBRDCCA-ZDUSSCGKSA-N 0 0 421.906 3.217 50 30 HGEARN N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccncc1 ZINC000013496962 558535125 /nfs/dbraw/zinc/53/51/25/558535125.db2.gz ZTJBRHAJQYFTPE-UHFFFAOYSA-N 0 0 400.232 3.240 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1 ZINC000013569300 558541489 /nfs/dbraw/zinc/54/14/89/558541489.db2.gz LQDQTJMAAMOUHT-FQEVSTJZSA-N 0 0 410.470 3.402 50 30 HGEARN N#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 ZINC000014244573 558645879 /nfs/dbraw/zinc/64/58/79/558645879.db2.gz URBORDRBPCBVBJ-UHFFFAOYSA-N 0 0 405.479 3.332 50 30 HGEARN COc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004524118 558652597 /nfs/dbraw/zinc/65/25/97/558652597.db2.gz XONLRDNJLMULNW-HAVVHWLPSA-N 0 0 409.538 3.331 50 30 HGEARN C#CCN(C[C@H]1CCCO1)C(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000072268213 558672119 /nfs/dbraw/zinc/67/21/19/558672119.db2.gz DHVTYPZEQOZJHK-APWZRJJASA-N 0 0 407.917 3.440 50 30 HGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000015920063 558761953 /nfs/dbraw/zinc/76/19/53/558761953.db2.gz UNHUMNAGRKUOKC-GOSISDBHSA-N 0 0 401.846 3.309 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2)cc1 ZINC000016737196 558802814 /nfs/dbraw/zinc/80/28/14/558802814.db2.gz SQFHONBJYUXZDZ-FQEVSTJZSA-N 0 0 411.454 3.055 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(CC)cc1 ZINC000017088911 558817591 /nfs/dbraw/zinc/81/75/91/558817591.db2.gz YIFMTEOMTVBMDG-VIZZQPHQSA-N 0 0 411.498 3.425 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1 ZINC000018032217 558829794 /nfs/dbraw/zinc/82/97/94/558829794.db2.gz JWKQMOMNGNJFCY-JLTOFOAXSA-N 0 0 408.454 3.020 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1 ZINC000013550053 558843299 /nfs/dbraw/zinc/84/32/99/558843299.db2.gz MTOCDBQCUACZID-HXUWFJFHSA-N 0 0 402.454 3.255 50 30 HGEARN Cc1ccccc1N1C(=O)C[C@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O ZINC000013577333 558844257 /nfs/dbraw/zinc/84/42/57/558844257.db2.gz XGSGRAZIMUZXAL-INIZCTEOSA-N 0 0 403.467 3.017 50 30 HGEARN CC(C)OC(=O)c1ccc(N2CSc3nc(-c4ccco4)c(C#N)c(=O)n3C2)cc1 ZINC000013728107 558860765 /nfs/dbraw/zinc/86/07/65/558860765.db2.gz DBECPVDNLSLLFL-UHFFFAOYSA-N 0 0 422.466 3.467 50 30 HGEARN N#CCCN(Cc1ccco1)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000058171170 558908111 /nfs/dbraw/zinc/90/81/11/558908111.db2.gz YQTCARDAIXTRKT-CQSZACIVSA-N 0 0 416.275 3.337 50 30 HGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC ZINC000004716224 558915691 /nfs/dbraw/zinc/91/56/91/558915691.db2.gz CSLGSBUCAHADPX-OAHLLOKOSA-N 0 0 405.252 3.067 50 30 HGEARN O=C(Nc1ncccn1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000059729490 558938384 /nfs/dbraw/zinc/93/83/84/558938384.db2.gz LMGGXNCMGGCCLI-UHFFFAOYSA-N 0 0 403.151 3.314 50 30 HGEARN CC(C)(C)N=C1Nc2ccccc2CN[C@@]12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 ZINC000097086852 558991041 /nfs/dbraw/zinc/99/10/41/558991041.db2.gz GLNDKUTXHKPGRJ-XMMPIXPASA-N 0 0 420.561 3.286 50 30 HGEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)o2)cc1 ZINC000023118465 559013439 /nfs/dbraw/zinc/01/34/39/559013439.db2.gz CHAULSWHNLGPQA-UHFFFAOYSA-N 0 0 424.457 3.138 50 30 HGEARN CCCCCCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004730570 559021847 /nfs/dbraw/zinc/02/18/47/559021847.db2.gz PQFNMLXMAPGHQT-ZMOGYAJESA-N 0 0 416.913 3.493 50 30 HGEARN N#Cc1cccc(NC(=O)CCn2c(=O)c3sccc3nc2N2CCCCC2)c1 ZINC000033308765 559052829 /nfs/dbraw/zinc/05/28/29/559052829.db2.gz IPZYXYTVVFPPGF-UHFFFAOYSA-N 0 0 407.499 3.349 50 30 HGEARN C[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000004760986 559053433 /nfs/dbraw/zinc/05/34/33/559053433.db2.gz SMWOXSGVBOLIOP-OAHLLOKOSA-N 0 0 419.510 3.059 50 30 HGEARN Cc1nn(CCCC(=O)Nc2ccc(C#N)cc2)c(C)c1I ZINC000004783998 559062929 /nfs/dbraw/zinc/06/29/29/559062929.db2.gz ITAKURFVEHWKSM-UHFFFAOYSA-N 0 0 408.243 3.395 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3cccs3)C2=O)cc1 ZINC000100501171 559135759 /nfs/dbraw/zinc/13/57/59/559135759.db2.gz CZPAKEPSTWFEPS-BBJIBYMTSA-N 0 0 402.501 3.070 50 30 HGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CCn2cnc3ccccc3c2=O)c1C#N ZINC000014112038 559151457 /nfs/dbraw/zinc/15/14/57/559151457.db2.gz QHGCOCJZOXOLLK-UHFFFAOYSA-N 0 0 415.453 3.357 50 30 HGEARN COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000004837417 559166362 /nfs/dbraw/zinc/16/63/62/559166362.db2.gz KEGZIJAKWGIYNW-LJQANCHMSA-N 0 0 415.497 3.205 50 30 HGEARN N#Cc1ccc(CSc2nnc(NC(=O)Cn3nnc4ccccc43)s2)cc1 ZINC000024092583 559190003 /nfs/dbraw/zinc/19/00/03/559190003.db2.gz FGTBOMSNHSTNKU-UHFFFAOYSA-N 0 0 407.484 3.085 50 30 HGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCc1nc2ccccc2s1 ZINC000004979180 559222280 /nfs/dbraw/zinc/22/22/80/559222280.db2.gz TZMNNFSDXQUDPN-UHFFFAOYSA-N 0 0 410.411 3.191 50 30 HGEARN CC1(C)CC(=O)C(=CNCCCCCCNC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100551892 559225550 /nfs/dbraw/zinc/22/55/50/559225550.db2.gz GTODKOIZVJRUJV-UHFFFAOYSA-N 0 0 416.562 3.410 50 30 HGEARN COCc1cc(C)nc(N=NCc2cc(Br)cc(OC)c2O)c1C#N ZINC000005128099 559248870 /nfs/dbraw/zinc/24/88/70/559248870.db2.gz FYIMTYDJAFHCOF-DNTJNYDQSA-N 0 0 405.252 3.331 50 30 HGEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@@]12COCO2 ZINC000409414566 559250020 /nfs/dbraw/zinc/25/00/20/559250020.db2.gz XFMPZUDTDPMMJQ-AKCJUTEKSA-N 0 0 402.487 3.141 50 30 HGEARN COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13 ZINC000252515433 559277796 /nfs/dbraw/zinc/27/77/96/559277796.db2.gz JUKPWJGBANNWMW-YDCBSZKSSA-N 0 0 414.498 3.125 50 30 HGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005181756 559289786 /nfs/dbraw/zinc/28/97/86/559289786.db2.gz WUWINNPFZLNBDQ-QLTQQZPISA-N 0 0 407.344 3.395 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002757440 560188506 /nfs/dbraw/zinc/18/85/06/560188506.db2.gz ZPJZRSVYDRDLHS-SFHVURJKSA-N 0 0 421.877 3.212 50 30 biogenic,in-vitro HGEARN CCN(CC)c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(O)c1 ZINC000005261365 560552705 /nfs/dbraw/zinc/55/27/05/560552705.db2.gz HNMHHZNRGDWTBP-XQNSMLJCSA-N 0 0 424.553 3.070 50 30 HGEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 ZINC000005268422 560558071 /nfs/dbraw/zinc/55/80/71/560558071.db2.gz GTPJUETVARXNCR-VFNWGFHPSA-N 0 0 416.437 3.186 50 30 HGEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101062465 560768822 /nfs/dbraw/zinc/76/88/22/560768822.db2.gz KTDSWRWIVZGXGF-DPEHCCBOSA-N 0 0 417.215 3.409 50 30 HGEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000018200535 560783076 /nfs/dbraw/zinc/78/30/76/560783076.db2.gz VMCHJKZNIPMDTD-QFYYESIMSA-N 0 0 411.508 3.453 50 30 HGEARN Cc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000018200534 560783109 /nfs/dbraw/zinc/78/31/09/560783109.db2.gz VMCHJKZNIPMDTD-MGPLVRAMSA-N 0 0 411.508 3.453 50 30 HGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1ccc(F)cc1 ZINC000018199530 560783744 /nfs/dbraw/zinc/78/37/44/560783744.db2.gz XLURSCZBFBZUMZ-BDJLRTHQSA-N 0 0 409.442 3.222 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300814 560791282 /nfs/dbraw/zinc/79/12/82/560791282.db2.gz VAALHCITPYDXEV-OOADYSHXSA-N 0 0 420.943 3.184 50 30 HGEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1O ZINC000101374185 560793500 /nfs/dbraw/zinc/79/35/00/560793500.db2.gz OCBLBWHZDZKZHV-UHFFFAOYSA-N 0 0 403.438 3.461 50 30 biogenic HGEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102374318 560810650 /nfs/dbraw/zinc/81/06/50/560810650.db2.gz JZRBIIFQWKQGSK-NHFXJNLRSA-N 0 0 412.486 3.440 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)s1 ZINC000102529639 560813061 /nfs/dbraw/zinc/81/30/61/560813061.db2.gz XEIKTLXNFRJNJG-SELCWUDQSA-N 0 0 422.510 3.468 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OC)c2)cc1 ZINC000102514570 560815379 /nfs/dbraw/zinc/81/53/79/560815379.db2.gz QUTQLPOCRQMNCV-NHFXJNLRSA-N 0 0 411.454 3.162 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102673363 560819589 /nfs/dbraw/zinc/81/95/89/560819589.db2.gz LWQMERIBLJRVOF-CQOSDQHZSA-N 0 0 420.556 3.071 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)s1 ZINC000102750206 560824544 /nfs/dbraw/zinc/82/45/44/560824544.db2.gz QWRAVVYFGDBCCR-GROYHEBESA-N 0 0 406.467 3.172 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000102752793 560825780 /nfs/dbraw/zinc/82/57/80/560825780.db2.gz DPILDOAYPHSHQE-GHNGSUTGSA-N 0 0 408.483 3.115 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCO)cc1 ZINC000102801631 560828672 /nfs/dbraw/zinc/82/86/72/560828672.db2.gz QHSZHPNIXFDJEW-SELCWUDQSA-N 0 0 401.846 3.153 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102874797 560830462 /nfs/dbraw/zinc/83/04/62/560830462.db2.gz LHSKBOMDAUCTKR-ZTIZWFJRSA-N 0 0 423.465 3.305 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1 ZINC000102892621 560833098 /nfs/dbraw/zinc/83/30/98/560833098.db2.gz ZRVBLOQLCATPIO-YDJIHCHBSA-N 0 0 410.470 3.329 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000102891852 560833111 /nfs/dbraw/zinc/83/31/11/560833111.db2.gz ZIQMJNJBOYZGAK-JMVURQKYSA-N 0 0 411.454 3.370 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1 ZINC000103954778 560846002 /nfs/dbraw/zinc/84/60/02/560846002.db2.gz IXRCIXMGTBZZDE-MRJHHRETSA-N 0 0 424.497 3.493 50 30 HGEARN Cc1ccc(C)c(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c1 ZINC000100919019 560850602 /nfs/dbraw/zinc/85/06/02/560850602.db2.gz JQUYPLNRLQVBDR-JLPGSUDCSA-N 0 0 424.507 3.472 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](C)O ZINC000105002365 560859385 /nfs/dbraw/zinc/85/93/85/560859385.db2.gz DDTIEJANHSULAI-RXVVDRJESA-N 0 0 414.571 3.430 50 30 HGEARN N#Cc1c(COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cn2ccccc12 ZINC000014852460 560869331 /nfs/dbraw/zinc/86/93/31/560869331.db2.gz ZCVFCYJQJHUPJX-UHFFFAOYSA-N 0 0 401.344 3.303 50 30 HGEARN COC(=O)c1cccc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)cc2)c1 ZINC000045939881 568421658 /nfs/dbraw/zinc/42/16/58/568421658.db2.gz CFYJPNCLOPIJJS-UHFFFAOYSA-N 0 0 406.417 3.215 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@H]2CCCO2)cc1 ZINC000046130941 568429324 /nfs/dbraw/zinc/42/93/24/568429324.db2.gz BEXYPJUIPNUDJW-HXUWFJFHSA-N 0 0 424.501 3.339 50 30 HGEARN CCc1ccc(NC(=NC(=O)c2ccc(C(=O)OC)cc2)NC[C@H]2CCCO2)cc1 ZINC000046133389 568429516 /nfs/dbraw/zinc/42/95/16/568429516.db2.gz JGWJDAYOWXRVJE-HXUWFJFHSA-N 0 0 409.486 3.413 50 30 HGEARN Cc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)c(C)c1 ZINC000046133964 568429730 /nfs/dbraw/zinc/42/97/30/568429730.db2.gz ANRXRFLDCQZZQM-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)c1 ZINC000046134528 568429855 /nfs/dbraw/zinc/42/98/55/568429855.db2.gz NICDOUAYUQFBPP-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN CC(C)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)cc1 ZINC000046134244 568429867 /nfs/dbraw/zinc/42/98/67/568429867.db2.gz ODDNVBUXDRKZBW-UHFFFAOYSA-N 0 0 412.509 3.479 50 30 HGEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)cc(C)c2)cc1 ZINC000046134600 568430037 /nfs/dbraw/zinc/43/00/37/568430037.db2.gz UCVYZXWEKJAJEG-UHFFFAOYSA-N 0 0 424.545 3.232 50 30 HGEARN COc1cc2c(cc1/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1)O[C@@H](C)C2 ZINC000006606573 568456409 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HGEARN C=CC[C@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@@]32C)OCCO4)[C@H]1O ZINC000253589901 569013406 /nfs/dbraw/zinc/01/34/06/569013406.db2.gz AKACFWMKYJMPSU-AJSVUVGVSA-N 0 0 420.546 3.123 50 30 HGEARN Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)n1C1CC1 ZINC000012905888 569021205 /nfs/dbraw/zinc/02/12/05/569021205.db2.gz JCQCUJGNJYNYLC-UHFFFAOYSA-N 0 0 400.504 3.163 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCCCCCC)c1 ZINC000012910712 569021559 /nfs/dbraw/zinc/02/15/59/569021559.db2.gz PAHLTOHIIVWYKB-UHFFFAOYSA-N 0 0 403.342 3.224 50 30 HGEARN C=CCOc1ccc(/C=C2/C(=O)N(C)C(=O)N(CCC)C2=O)cc1Br ZINC000575443004 569028203 /nfs/dbraw/zinc/02/82/03/569028203.db2.gz LMGJYSSBSHEVTG-RAXLEYEMSA-N 0 0 407.264 3.228 50 30 HGEARN Cc1ccc(S(=O)(=O)Oc2ccc(C=NN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000252614951 569051274 /nfs/dbraw/zinc/05/12/74/569051274.db2.gz JOBNKRAMAZHLFE-UHFFFAOYSA-N 0 0 420.446 3.393 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 ZINC000006498825 569061432 /nfs/dbraw/zinc/06/14/32/569061432.db2.gz SCVGZAYCONNCNR-HXUWFJFHSA-N 0 0 410.470 3.484 50 30 HGEARN CCOC(=O)[C@](NC(=O)CC)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000002050145 569071094 /nfs/dbraw/zinc/07/10/94/569071094.db2.gz KMXVYEJOZYWJKY-INIZCTEOSA-N 0 0 403.426 3.258 50 30 HGEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004311605 569071266 /nfs/dbraw/zinc/07/12/66/569071266.db2.gz XACRYJVXBDMEFF-GOSISDBHSA-N 0 0 405.366 3.361 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)C1CC1 ZINC000006658753 569083491 /nfs/dbraw/zinc/08/34/91/569083491.db2.gz QKWSYBFPWLSBEI-PQKGRCELSA-N 0 0 405.328 3.005 50 30 HGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1 ZINC000006757097 569113198 /nfs/dbraw/zinc/11/31/98/569113198.db2.gz WSBVWYRXZDLZLA-UHFFFAOYSA-N 0 0 418.453 3.193 50 30 HGEARN C=CCOc1ccc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000006810984 569135887 /nfs/dbraw/zinc/13/58/87/569135887.db2.gz QNFCDVFPDODTCU-LJQANCHMSA-N 0 0 403.475 3.220 50 30 HGEARN Cc1ccc(-c2cc3c(=O)n(CCNC(=O)c4cccc(C#N)c4)ccn3n2)c(C)c1 ZINC000169781380 569175050 /nfs/dbraw/zinc/17/50/50/569175050.db2.gz JQGCKMQWVRPQKI-UHFFFAOYSA-N 0 0 411.465 3.082 50 30 HGEARN C=CCN(CC(=O)c1[nH]c(C)c(C(=O)OC)c1C)S(=O)(=O)c1cccc(Cl)c1 ZINC000014353318 569259639 /nfs/dbraw/zinc/25/96/39/569259639.db2.gz YMWRRGJTFRHJAP-UHFFFAOYSA-N 0 0 424.906 3.131 50 30 HGEARN COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000252617687 569301562 /nfs/dbraw/zinc/30/15/62/569301562.db2.gz KYIJVHKIISOPSZ-SFHVURJKSA-N 0 0 410.499 3.004 50 30 HGEARN COc1cccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1 ZINC000002253940 569326081 /nfs/dbraw/zinc/32/60/81/569326081.db2.gz QKCCQJMSWCIWOC-LGJNPRDNSA-N 0 0 416.485 3.443 50 30 HGEARN COc1ccccc1/C=N/n1c(N)c(C(=O)NCC(C)C)c2nc3ccccc3nc21 ZINC000002255190 569326241 /nfs/dbraw/zinc/32/62/41/569326241.db2.gz QAGNYHMAXKLMNF-LGJNPRDNSA-N 0 0 416.485 3.443 50 30 HGEARN N#Cc1cc(F)c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1Br ZINC000253427979 569368454 /nfs/dbraw/zinc/36/84/54/569368454.db2.gz HIEDBGFQGQETCX-UHFFFAOYSA-N 0 0 422.279 3.462 50 30 HGEARN C=CCNC(=O)c1c(N)n(-c2ccc(OC)cc2OC)c2nc3ccccc3nc21 ZINC000002291441 569369128 /nfs/dbraw/zinc/36/91/28/569369128.db2.gz AWPTZZDPIUNHSR-UHFFFAOYSA-N 0 0 403.442 3.089 50 30 HGEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002311500 569373861 /nfs/dbraw/zinc/37/38/61/569373861.db2.gz LTCOMTGYQFEDFA-MRXNPFEDSA-N 0 0 405.878 3.457 50 30 HGEARN C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 ZINC000253502270 569382376 /nfs/dbraw/zinc/38/23/76/569382376.db2.gz XFMPZUDTDPMMJQ-CADLVYFCSA-N 0 0 402.487 3.141 50 30 HGEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1 ZINC000018183288 569385698 /nfs/dbraw/zinc/38/56/98/569385698.db2.gz QWMMYDYTKDDDCJ-UHFFFAOYSA-N 0 0 402.458 3.418 50 30 HGEARN Cc1c2c(nc(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)c1C#N)CCC2 ZINC000027764425 569393582 /nfs/dbraw/zinc/39/35/82/569393582.db2.gz JBBLYZDAZMYYIC-HNNXBMFYSA-N 0 0 409.511 3.141 50 30 HGEARN COc1ccc2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c(C)nc2c1 ZINC000012995375 569406100 /nfs/dbraw/zinc/40/61/00/569406100.db2.gz AIUMDWCMFDOSQI-UHFFFAOYSA-N 0 0 400.482 3.382 50 30 HGEARN COC(=O)[C@H]1CCN2C(=O)N(c3ccc(NC(C)=O)cc3C(F)(F)F)C(=O)[C@H]2C1 ZINC000328594892 569415941 /nfs/dbraw/zinc/41/59/41/569415941.db2.gz FQDBQYLVALQBOX-IINYFYTJSA-N 0 0 413.352 3.034 50 30 HGEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000008551048 571079153 /nfs/dbraw/zinc/07/91/53/571079153.db2.gz PNGNJXWUCNQWHG-DVJAAEQPSA-N 0 0 408.526 3.438 50 30 HGEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c1C#N ZINC000008747237 571111342 /nfs/dbraw/zinc/11/13/42/571111342.db2.gz UUXGDNGXGJUWKQ-UHFFFAOYSA-N 0 0 421.461 3.459 50 30 HGEARN COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C)cc1 ZINC000008769548 571116584 /nfs/dbraw/zinc/11/65/84/571116584.db2.gz PZLJVXSQOQPRRL-UHFFFAOYSA-N 0 0 423.498 3.200 50 30 HGEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1 ZINC000008879632 571131161 /nfs/dbraw/zinc/13/11/61/571131161.db2.gz ZRHIFZZYQODPPT-UHFFFAOYSA-N 0 0 406.438 3.336 50 30 biogenic HGEARN N#Cc1c(N)n(-c2ccc(Cl)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 ZINC000008934594 571163670 /nfs/dbraw/zinc/16/36/70/571163670.db2.gz TUMOHCZUEMRWQK-UHFFFAOYSA-N 0 0 409.749 3.497 50 30 HGEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cn2nnc(-c3cccs3)n2)c1C#N ZINC000008945594 571171840 /nfs/dbraw/zinc/17/18/40/571171840.db2.gz ZDIJPSQHNVRINQ-UHFFFAOYSA-N 0 0 417.498 3.379 50 30 HGEARN C=CCN(C(=O)Cc1csc(-c2ccccc2Cl)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000040158033 571204630 /nfs/dbraw/zinc/20/46/30/571204630.db2.gz HNNWJILKKBOKLY-CQSZACIVSA-N 0 0 410.948 3.208 50 30 HGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009187056 571235151 /nfs/dbraw/zinc/23/51/51/571235151.db2.gz VQZYGBVZSORACW-OVGZCAFISA-N 0 0 420.943 3.184 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009240732 571240721 /nfs/dbraw/zinc/24/07/21/571240721.db2.gz PMQWOXADWIRAGO-TZIWHRDSSA-N 0 0 423.465 3.461 50 30 HGEARN CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009422410 571257318 /nfs/dbraw/zinc/25/73/18/571257318.db2.gz HFTYDGCACWJZDH-GPASRXLFSA-N 0 0 410.561 3.267 50 30 HGEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1 ZINC000009442855 571259275 /nfs/dbraw/zinc/25/92/75/571259275.db2.gz XCKGLYYXDBTCQU-UHFFFAOYSA-N 0 0 420.421 3.295 50 30 HGEARN O=C(Nc1cccc(Cl)c1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009530056 571266676 /nfs/dbraw/zinc/26/66/76/571266676.db2.gz GMVDRZZNDRAHFG-CVEARBPZSA-N 0 0 421.931 3.082 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944514 571291307 /nfs/dbraw/zinc/29/13/07/571291307.db2.gz YWUTWXVMECWRTA-NEPJUHHUSA-N 0 0 419.576 3.383 50 30 HGEARN CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)CC1 ZINC000035457436 132802080 /nfs/dbraw/zinc/80/20/80/132802080.db2.gz YXULVFWIMIUNNU-UHFFFAOYSA-N 0 0 420.513 3.125 50 30 HGEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cccc(SC)c1 ZINC000101041503 518343310 /nfs/dbraw/zinc/34/33/10/518343310.db2.gz FKDNJSNSCUSMMV-VXPUYCOJSA-N 0 0 416.549 3.203 50 30 HGEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@@H]12 ZINC000049604879 518660937 /nfs/dbraw/zinc/66/09/37/518660937.db2.gz VOSKLAZEFVHLSS-DXFYQYRISA-N 0 0 412.530 3.352 50 30 biogenic HGEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C(=O)c1ccc(OC)cc1 ZINC000036000609 518761250 /nfs/dbraw/zinc/76/12/50/518761250.db2.gz CJMWTIALBVBSBB-UHFFFAOYSA-N 0 0 412.486 3.338 50 30 HGEARN C=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207062 518801764 /nfs/dbraw/zinc/80/17/64/518801764.db2.gz HEKUVKYMFACJER-QGZVFWFLSA-N 0 0 413.543 3.338 50 30 HGEARN C=CCN1C(=O)/C(=C2\c3cc(C)cc(Br)c3N(C)C2=O)SC1=S ZINC000033308906 518829512 /nfs/dbraw/zinc/82/95/12/518829512.db2.gz PRDWZJFMMJODFG-QBFSEMIESA-N 0 0 409.330 3.491 50 30 HGEARN C=CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O ZINC000033294630 518840243 /nfs/dbraw/zinc/84/02/43/518840243.db2.gz SPYBAFVYKXUAMA-YRNVUSSQSA-N 0 0 417.224 3.228 50 30 HGEARN C=CCO[C@@H]1C[C@](OCc2ccc(F)cc2)(C(=O)NCC)C[C@H]2OC(C)(C)O[C@H]21 ZINC000037402063 518998318 /nfs/dbraw/zinc/99/83/18/518998318.db2.gz UMNVQTILMBBFNR-NXWNEQKCSA-N 0 0 407.482 3.102 50 30 HGEARN C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC ZINC000027532027 519002299 /nfs/dbraw/zinc/00/22/99/519002299.db2.gz CKSGPCCYWTUELE-UHFFFAOYSA-N 0 0 411.277 3.167 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2Cl)c1=O ZINC000037279633 519158227 /nfs/dbraw/zinc/15/82/27/519158227.db2.gz JWAVDDISORQGKT-UHFFFAOYSA-N 0 0 410.836 3.376 50 30 HGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(C)C)cc3)no2)c1=O ZINC000038652739 519161112 /nfs/dbraw/zinc/16/11/12/519161112.db2.gz ABTYTEXSMOQMHQ-UHFFFAOYSA-N 0 0 418.453 3.235 50 30 HGEARN CCCCCCC[C@]1(C)NC(=O)N(C[C@@H](O)COc2cccc(C(C)=O)c2)C1=O ZINC000096018751 520069924 /nfs/dbraw/zinc/06/99/24/520069924.db2.gz DVCHDWXRKOHMDV-GCJKJVERSA-N 0 0 404.507 3.300 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000033936456 520211402 /nfs/dbraw/zinc/21/14/02/520211402.db2.gz SSZPPJHOBCENFV-QHLBDZCJSA-N 0 0 415.461 3.392 50 30 HGEARN CCOC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000001250629 520393816 /nfs/dbraw/zinc/39/38/16/520393816.db2.gz VGRXNIKCDWDMMM-FXBPSFAMSA-N 0 0 412.475 3.060 50 30 HGEARN CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000032915956 520398137 /nfs/dbraw/zinc/39/81/37/520398137.db2.gz BPEIMULDZQFYJN-PTGBLXJZSA-N 0 0 424.413 3.002 50 30 HGEARN CCOc1cc(/C=C\C(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C ZINC000033527655 520637170 /nfs/dbraw/zinc/63/71/70/520637170.db2.gz GWNZQTJWKOFOCS-YVMONPNESA-N 0 0 411.454 3.220 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102799076 520782090 /nfs/dbraw/zinc/78/20/90/520782090.db2.gz FLKMWCAMXPPAFF-WOOAAIBNSA-N 0 0 415.442 3.151 50 30 HGEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000001009996 520812900 /nfs/dbraw/zinc/81/29/00/520812900.db2.gz QHOIFMCIWPPQDM-NRFANRHFSA-N 0 0 403.438 3.417 50 30 HGEARN CN(CC(=O)Nc1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000032936854 522500463 /nfs/dbraw/zinc/50/04/63/522500463.db2.gz LONLSBFSOLJRMR-UHFFFAOYSA-N 0 0 405.479 3.484 50 30 HGEARN COc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC ZINC000017089464 523362167 /nfs/dbraw/zinc/36/21/67/523362167.db2.gz KAOWTCJSQCZYPR-WOJGMQOQSA-N 0 0 413.293 3.169 50 30 HGEARN COCCN1COc2c(C)c3c(cc2C1)C(=O)/C(=C/c1cc(OC)ccc1OC)O3 ZINC000054333101 523879564 /nfs/dbraw/zinc/87/95/64/523879564.db2.gz YXNNYCCLCXQIGD-JAIQZWGSSA-N 0 0 411.454 3.427 50 30 biogenic HGEARN COc1ccc(CN/N=C2/c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)cc1 ZINC000019893577 524018142 /nfs/dbraw/zinc/01/81/42/524018142.db2.gz TUKZZPXANFALPR-VYIQYICTSA-N 0 0 414.465 3.174 50 30 HGEARN COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C2CCCC2)C(C)=C1C(C)=O ZINC000012402663 524354924 /nfs/dbraw/zinc/35/49/24/524354924.db2.gz FMZMSWYUYNUUSW-HXUWFJFHSA-N 0 0 424.419 3.374 50 30 HGEARN Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c1 ZINC000024612286 524453601 /nfs/dbraw/zinc/45/36/01/524453601.db2.gz FYGIQOJIUKBEGO-UHFFFAOYSA-N 0 0 411.527 3.242 50 30 HGEARN COc1ccccc1N(CCC#N)C(=O)CN(C)CC(=O)Nc1ccccc1Cl ZINC000013095738 524529106 /nfs/dbraw/zinc/52/91/06/524529106.db2.gz VHFVVCXPQDOTQG-UHFFFAOYSA-N 0 0 414.893 3.166 50 30 HGEARN Cc1ccccc1Nc1nc(N)nc(CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)n1 ZINC000007777690 525274295 /nfs/dbraw/zinc/27/42/95/525274295.db2.gz VDGZWFIKHLENBE-MFOYZWKCSA-N 0 0 412.519 3.038 50 30 HGEARN COc1cccc(NC(=NCc2ccncc2)NC(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000015729800 525778580 /nfs/dbraw/zinc/77/85/80/525778580.db2.gz AZSPIQMHFNOMPL-UHFFFAOYSA-N 0 0 417.469 3.256 50 30 HGEARN Cc1c2c(cc3c1OCN(CCN1CCOCC1)C3)C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000020676109 525933444 /nfs/dbraw/zinc/93/34/44/525933444.db2.gz MVMXWWAVKGLIFL-CIAFOILYSA-N 0 0 424.472 3.234 50 30 HGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000017179836 526025694 /nfs/dbraw/zinc/02/56/94/526025694.db2.gz PKVRQTLQTDTSHM-NRFANRHFSA-N 0 0 424.472 3.045 50 30 HGEARN COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009451199 526138393 /nfs/dbraw/zinc/13/83/93/526138393.db2.gz TUFAJDZGNWNUAY-ZEYQEJGOSA-N 0 0 422.572 3.267 50 30 HGEARN Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1 ZINC000024924885 526253941 /nfs/dbraw/zinc/25/39/41/526253941.db2.gz NRRBDCLODDCDEP-UHFFFAOYSA-N 0 0 400.485 3.049 50 30 HGEARN N#CCCN(CCC#N)Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S ZINC000025286529 526456584 /nfs/dbraw/zinc/45/65/84/526456584.db2.gz RPSWXUZSBMNZRX-HNNXBMFYSA-N 0 0 402.549 3.408 50 30 HGEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000102740526 526483782 /nfs/dbraw/zinc/48/37/82/526483782.db2.gz FQDMWIVZOCZAGB-LFVOPCPISA-N 0 0 406.417 3.183 50 30 HGEARN N#Cc1c2c(c(N3CCCCC3)nc1SCC(=O)NC[C@@H]1CCCO1)CCCC2 ZINC000020573648 526531105 /nfs/dbraw/zinc/53/11/05/526531105.db2.gz KEAXGPPTWPWPJZ-INIZCTEOSA-N 0 0 414.575 3.210 50 30 HGEARN Cc1nc(C#N)c(N2CCN(C(=O)CSC3=Nc4ccccc4CS3)CC2)o1 ZINC000045715736 526631668 /nfs/dbraw/zinc/63/16/68/526631668.db2.gz DEDUHEYVECCBBV-UHFFFAOYSA-N 0 0 413.528 3.171 50 30 HGEARN Cc1oc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040267692 526752863 /nfs/dbraw/zinc/75/28/63/526752863.db2.gz CFBOALVUGSLJMW-UHFFFAOYSA-N 0 0 404.492 3.280 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000101062561 527083987 /nfs/dbraw/zinc/08/39/87/527083987.db2.gz ROTDEOFIMSDYSU-MRPLLJTBSA-N 0 0 403.188 3.067 50 30 HGEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(F)c1 ZINC000032972452 527628190 /nfs/dbraw/zinc/62/81/90/527628190.db2.gz NUKOKABNCCCQAC-UHFFFAOYSA-N 0 0 423.448 3.303 50 30 HGEARN CCOC(=O)c1sc2ncn(/N=C/c3ccccc3OC(F)F)c(=O)c2c1C ZINC000000943158 557121973 /nfs/dbraw/zinc/12/19/73/557121973.db2.gz SFXYMLXPXOLUNV-GZIVZEMBSA-N 0 0 407.398 3.427 50 30 HGEARN COc1ccc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)cc1CO ZINC000001175282 557227194 /nfs/dbraw/zinc/22/71/94/557227194.db2.gz MRTCHOLTCKEZIM-UFWORHAWSA-N 0 0 403.287 3.115 50 30 HGEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1O ZINC000001215769 557245778 /nfs/dbraw/zinc/24/57/78/557245778.db2.gz BTSSDSGEPQSKEZ-VCHYOVAHSA-N 0 0 413.293 3.174 50 30 HGEARN CCNC(=O)N=C(Nc1cc(OC)c(Cl)cc1OC)Nc1nc(C)cc(C)n1 ZINC000001867587 557293193 /nfs/dbraw/zinc/29/31/93/557293193.db2.gz BFZNOZAWKMNCOY-UHFFFAOYSA-N 0 0 406.874 3.374 50 30 HGEARN CCCCCCCCn1c(NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002337223 557338229 /nfs/dbraw/zinc/33/82/29/557338229.db2.gz SMHBKKUVDJPZOQ-UHFFFAOYSA-N 0 0 413.522 3.405 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000002905010 557425206 /nfs/dbraw/zinc/42/52/06/557425206.db2.gz QNTMACGIBRMPJB-LJQANCHMSA-N 0 0 414.458 3.388 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000004019555 557505632 /nfs/dbraw/zinc/50/56/32/557505632.db2.gz SPAZVEMDVPHEKY-LHSJRXKWSA-N 0 0 423.465 3.243 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1ccccc1 ZINC000004192896 557527186 /nfs/dbraw/zinc/52/71/86/557527186.db2.gz OTHUZLVICFOTBO-HYLQGWQCSA-N 0 0 406.916 3.255 50 30 HGEARN COc1cccc2cccc([C@H]3c4c(=O)[nH]c(=O)[nH]c4NC4=C3C(=O)CC(C)(C)C4)c21 ZINC000004487898 557559029 /nfs/dbraw/zinc/55/90/29/557559029.db2.gz ZGPBOMVOZWSUNR-GOSISDBHSA-N 0 0 417.465 3.426 50 30 HGEARN C=CCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2cc(Br)ccc21 ZINC000004554121 557566599 /nfs/dbraw/zinc/56/65/99/557566599.db2.gz AEYSIVHGIAISOF-OVKVCFKUSA-N 0 0 402.244 3.435 50 30 HGEARN CCN=C(Nc1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000004611463 557572236 /nfs/dbraw/zinc/57/22/36/557572236.db2.gz LVPKOQXPZGPYMO-KRWDZBQOSA-N 0 0 411.483 3.136 50 30 HGEARN N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccc(OCC(N)=O)cc1 ZINC000004652932 557576311 /nfs/dbraw/zinc/57/63/11/557576311.db2.gz WZEFSYSPFBJGMB-ODFGEVTDSA-N 0 0 403.482 3.083 50 30 HGEARN COC(=O)COc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccccc2)cc1 ZINC000004700982 557583649 /nfs/dbraw/zinc/58/36/49/557583649.db2.gz CPQWMMIZLDIJSU-CPNJWEJPSA-N 0 0 407.422 3.116 50 30 HGEARN COc1cc(C=NNc2nc(O)cs2)ccc1OC(=O)c1ccccc1Cl ZINC000004893310 557610648 /nfs/dbraw/zinc/61/06/48/557610648.db2.gz KASQQHHQYAHBPD-AWQFTUOYSA-N 0 0 403.847 3.121 50 30 HGEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000004915792 557613895 /nfs/dbraw/zinc/61/38/95/557613895.db2.gz STKIJXGXZBCVCN-JKSUJKDBSA-N 0 0 423.465 3.422 50 30 HGEARN O=S(=O)(/N=C(/NNC(=S)Nc1ccccc1)c1ccccc1)c1ccccc1 ZINC000006198853 557693764 /nfs/dbraw/zinc/69/37/64/557693764.db2.gz AQADCZRXLQYACU-UHFFFAOYSA-N 0 0 410.524 3.313 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(O)c1)C1=C(CCCC1=O)N2 ZINC000006459003 557703574 /nfs/dbraw/zinc/70/35/74/557703574.db2.gz MDJKCNJQQVYUEL-INIZCTEOSA-N 0 0 411.483 3.327 50 30 HGEARN COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000006855391 557726838 /nfs/dbraw/zinc/72/68/38/557726838.db2.gz RYWFTNOOUZJXNY-NRFANRHFSA-N 0 0 418.449 3.482 50 30 biogenic,in-vitro HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002702456 557742712 /nfs/dbraw/zinc/74/27/12/557742712.db2.gz GTUVXLSODPIFAX-WMZOPIPTSA-N 0 0 414.483 3.380 50 30 HGEARN Cc1cc2c(cc1Br)NC(=O)C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008989838 557817514 /nfs/dbraw/zinc/81/75/14/557817514.db2.gz MMNWKIDKBGQQQC-UHFFFAOYSA-N 0 0 420.179 3.342 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000009413166 557841739 /nfs/dbraw/zinc/84/17/39/557841739.db2.gz MPIPCOUNYCBNBQ-PKOBYXMFSA-N 0 0 408.410 3.352 50 30 HGEARN N=C(NOC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(OC(F)(F)F)cc1 ZINC000012369866 558389264 /nfs/dbraw/zinc/38/92/64/558389264.db2.gz MYDDAVKOLVJIIS-UHFFFAOYSA-N 0 0 423.269 3.399 50 30 HGEARN CCC(=O)N(c1nnc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)s1)C1CC1 ZINC000012803794 558472781 /nfs/dbraw/zinc/47/27/81/558472781.db2.gz CWHSKNDGUSTANT-GFCCVEGCSA-N 0 0 407.565 3.267 50 30 HGEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(C(F)(F)F)cc2)n(C)c1=O ZINC000004370456 558479373 /nfs/dbraw/zinc/47/93/73/558479373.db2.gz IEEMEUFZNMDFPM-UHFFFAOYSA-N 0 0 417.391 3.042 50 30 HGEARN O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1 ZINC000012975444 558491052 /nfs/dbraw/zinc/49/10/52/558491052.db2.gz VQGUZQQRWOENNN-UHFFFAOYSA-N 0 0 410.499 3.210 50 30 HGEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)c1OC ZINC000005245447 558518419 /nfs/dbraw/zinc/51/84/19/558518419.db2.gz PHNLTTCCAQQLNK-ASSNKEHSSA-N 0 0 418.453 3.417 50 30 HGEARN COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000004422838 558534006 /nfs/dbraw/zinc/53/40/06/558534006.db2.gz CTNHIIJCVRTANB-SSDVNMTOSA-N 0 0 412.833 3.406 50 30 HGEARN Cn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CCCC3 ZINC000004469162 558594159 /nfs/dbraw/zinc/59/41/59/558594159.db2.gz BVOYRJQVGUFDOX-UHFFFAOYSA-N 0 0 416.572 3.309 50 30 HGEARN COc1ccc(C(=N)NOC(=O)COc2ccc(Br)c(C)c2)cc1OC ZINC000013880362 558599468 /nfs/dbraw/zinc/59/94/68/558599468.db2.gz PPCRLOICVVZNCX-UHFFFAOYSA-N 0 0 423.263 3.017 50 30 HGEARN O=C1CSC(=S)N1/N=C/c1cc(Br)c(Br)s1 ZINC000013961132 558608938 /nfs/dbraw/zinc/60/89/38/558608938.db2.gz JUZLIEHOMHQIAI-BIIKFXOESA-N 0 0 400.142 3.467 50 30 HGEARN CN(CC(=O)N(Cc1ccco1)c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000024831034 558614937 /nfs/dbraw/zinc/61/49/37/558614937.db2.gz MGQDUJPCIJQJQS-UHFFFAOYSA-N 0 0 409.467 3.005 50 30 HGEARN N#CCCN(C(=O)COC(=O)c1c(Cl)nc2sccn21)c1ccc(F)cc1 ZINC000010991578 558645543 /nfs/dbraw/zinc/64/55/43/558645543.db2.gz RHEAOLRWOJKQPG-UHFFFAOYSA-N 0 0 406.826 3.292 50 30 HGEARN CC(=O)c1ccc(-n2c(O)cc(SC(N)=NN=C(C)c3cccs3)c2O)cc1 ZINC000004524995 558654275 /nfs/dbraw/zinc/65/42/75/558654275.db2.gz KSESBVLOUUQGAQ-NBZOHKLQSA-N 0 0 414.512 3.055 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000004541048 558662428 /nfs/dbraw/zinc/66/24/28/558662428.db2.gz RGDVKDOJFJVFGR-FQEVSTJZSA-N 0 0 411.454 3.242 50 30 HGEARN C#CCOc1ccccc1CNC(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1 ZINC000072285280 558716028 /nfs/dbraw/zinc/71/60/28/558716028.db2.gz HTKZTZHUMPQJBF-SFHVURJKSA-N 0 0 413.905 3.439 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccn1)c1ccc(Cl)cc1Cl ZINC000015109816 558723878 /nfs/dbraw/zinc/72/38/78/558723878.db2.gz AQVJPMXXVSAGRG-MRXNPFEDSA-N 0 0 407.253 3.349 50 30 HGEARN N#Cc1c2c(sc1NC(=O)Cn1nc(-c3cccs3)oc1=O)CCCCC2 ZINC000015398987 558737932 /nfs/dbraw/zinc/73/79/32/558737932.db2.gz JDLKYLFXTABMPW-UHFFFAOYSA-N 0 0 400.485 3.406 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 ZINC000016361157 558787740 /nfs/dbraw/zinc/78/77/40/558787740.db2.gz FYQJDMVHVWRYAA-MRXNPFEDSA-N 0 0 423.494 3.399 50 30 HGEARN CCCNC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013510541 558835211 /nfs/dbraw/zinc/83/52/11/558835211.db2.gz JJIMCCHZDOGURL-UHFFFAOYSA-N 0 0 413.566 3.245 50 30 HGEARN N#Cc1ncc(C(F)(F)F)cc1-n1nc2c(Cl)cc(C(F)(F)F)cn2c1=O ZINC000261494832 558835232 /nfs/dbraw/zinc/83/52/32/558835232.db2.gz KONJUZUFPZBEKC-UHFFFAOYSA-N 0 0 407.661 3.443 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000013556283 558843675 /nfs/dbraw/zinc/84/36/75/558843675.db2.gz BABMYHDKZIYDQI-XZHYIPMRSA-N 0 0 420.943 3.184 50 30 HGEARN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013730300 558861010 /nfs/dbraw/zinc/86/10/10/558861010.db2.gz FGSLALCNZKTJOF-HXUWFJFHSA-N 0 0 418.453 3.209 50 30 HGEARN COc1cccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1OC ZINC000013770760 558868079 /nfs/dbraw/zinc/86/80/79/558868079.db2.gz TUGWUIWJAWKCNO-UNOMPAQXSA-N 0 0 411.410 3.151 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000033169432 558902737 /nfs/dbraw/zinc/90/27/37/558902737.db2.gz BBPMGONMPHBSEC-UHFFFAOYSA-N 0 0 412.446 3.316 50 30 HGEARN C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1 ZINC000004717403 558915894 /nfs/dbraw/zinc/91/58/94/558915894.db2.gz RDMJBZNCZAEHGQ-QHCPKHFHSA-N 0 0 403.486 3.146 50 30 HGEARN C=CCOc1cc(CS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])cc1C(=O)OC ZINC000003199845 558963764 /nfs/dbraw/zinc/96/37/64/558963764.db2.gz IFZAIVZNVYHBJT-UHFFFAOYSA-N 0 0 405.428 3.229 50 30 HGEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000097112927 558995006 /nfs/dbraw/zinc/99/50/06/558995006.db2.gz UFEBGISOZUVROR-HSZRJFAPSA-N 0 0 403.486 3.116 50 30 HGEARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1C#N ZINC000022457831 558995283 /nfs/dbraw/zinc/99/52/83/558995283.db2.gz SYQCCYRONPFDAF-UHFFFAOYSA-N 0 0 411.405 3.226 50 30 HGEARN Cn1c2nc(N=NCc3ccccc3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000009192751 559069516 /nfs/dbraw/zinc/06/95/16/559069516.db2.gz CEJOMXCUZCEAJG-AFUMVMLFSA-N 0 0 424.464 3.071 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccc(F)cc3)C2=O)cc1 ZINC000095531873 559086998 /nfs/dbraw/zinc/08/69/98/559086998.db2.gz KWIWSIMXBQNVLT-QGZVFWFLSA-N 0 0 401.463 3.497 50 30 HGEARN CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)C1 ZINC000095546358 559087332 /nfs/dbraw/zinc/08/73/32/559087332.db2.gz LOPQMYNIYAHLEF-UHFFFAOYSA-N 0 0 404.555 3.003 50 30 HGEARN CC[C@@H](C)N(CC(=O)Nc1sccc1C#N)CC(=O)Nc1sccc1C#N ZINC000014022593 559143181 /nfs/dbraw/zinc/14/31/81/559143181.db2.gz VAULMDLQNYKIPR-GFCCVEGCSA-N 0 0 401.517 3.231 50 30 HGEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N ZINC000005012256 559228052 /nfs/dbraw/zinc/22/80/52/559228052.db2.gz PJWMNYQJUGNXKF-UHFFFAOYSA-N 0 0 414.878 3.235 50 30 HGEARN CCc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000005037563 559232496 /nfs/dbraw/zinc/23/24/96/559232496.db2.gz MOMDVBYWCJFNFE-QAPCUYQASA-N 0 0 405.454 3.044 50 30 HGEARN N#Cc1ccc(Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cccnc32)cc1 ZINC000005055082 559237476 /nfs/dbraw/zinc/23/74/76/559237476.db2.gz UFGOJWSFEQBMBG-UHFFFAOYSA-N 0 0 402.841 3.180 50 30 HGEARN O=C1c2ccccc2C(=O)C(N2CCCC2)=C1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000061866877 560553072 /nfs/dbraw/zinc/55/30/72/560553072.db2.gz TXDSSNCBCZTORN-UHFFFAOYSA-N 0 0 416.886 3.005 50 30 HGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1 ZINC000005269086 560559920 /nfs/dbraw/zinc/55/99/20/560559920.db2.gz RVIPPBSZYFCKID-WWTZIWLLSA-N 0 0 405.328 3.005 50 30 HGEARN COc1ccc2c(CCNC(=NC(=O)C(C)C)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000005274251 560561298 /nfs/dbraw/zinc/56/12/98/560561298.db2.gz KRDZOVGJNUNSJM-UHFFFAOYSA-N 0 0 408.506 3.366 50 30 HGEARN COc1ccc2c(CCNC(=NC(=O)C3CC3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000005274253 560561315 /nfs/dbraw/zinc/56/13/15/560561315.db2.gz UBHJFAAUNSKODO-UHFFFAOYSA-N 0 0 406.490 3.120 50 30 HGEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000005321758 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COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1 ZINC000102716171 560823335 /nfs/dbraw/zinc/82/33/35/560823335.db2.gz WIXIPGRQZXALCH-JBCNATCCSA-N 0 0 424.497 3.493 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1F ZINC000102738805 560824768 /nfs/dbraw/zinc/82/47/68/560824768.db2.gz MKBULZSNVIWPLQ-LFVOPCPISA-N 0 0 408.385 3.444 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1 ZINC000102803357 560826412 /nfs/dbraw/zinc/82/64/12/560826412.db2.gz ZUTNCWZEMSFWOV-JBCNATCCSA-N 0 0 424.497 3.493 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1 ZINC000102805635 560827189 /nfs/dbraw/zinc/82/71/89/560827189.db2.gz MILGFKUNPRVSLT-MRJHHRETSA-N 0 0 415.449 3.497 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102799965 560828356 /nfs/dbraw/zinc/82/83/56/560828356.db2.gz ADCHSNNWYTYDIP-DPGTYXLWSA-N 0 0 408.410 3.196 50 30 HGEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 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415.247 3.444 50 30 HGEARN N#C[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1 ZINC000095399694 568604765 /nfs/dbraw/zinc/60/47/65/568604765.db2.gz DKYWYJWGCLZSHO-QGZVFWFLSA-N 0 0 404.392 3.045 50 30 HGEARN Cc1ccc2[nH]c([C@@H]3CCCN(CCS(=O)(=O)c4ccc(C#N)cc4)C3)nc2c1 ZINC000095446861 568612201 /nfs/dbraw/zinc/61/22/01/568612201.db2.gz KBYPNZHONQVQBC-GOSISDBHSA-N 0 0 408.527 3.396 50 30 HGEARN CCOC(=O)CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2 ZINC000020814131 568644302 /nfs/dbraw/zinc/64/43/02/568644302.db2.gz VUBXMLGLIYYTLG-UHFFFAOYSA-N 0 0 409.511 3.223 50 30 HGEARN N#CCCN(C(=O)CN1CCN(C(=O)c2cccs2)CC1)c1cccc(Cl)c1 ZINC000096128260 568701665 /nfs/dbraw/zinc/70/16/65/568701665.db2.gz DQKGWXRJOKVJMO-UHFFFAOYSA-N 0 0 416.934 3.106 50 30 HGEARN Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@@H]1CCCN21 ZINC000229435425 568714258 /nfs/dbraw/zinc/71/42/58/568714258.db2.gz LXPQBBJQZGVRJT-OFVILXPXSA-N 0 0 422.492 3.404 50 30 HGEARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCC#N)n(Cc1ccccc1)c2=O ZINC000012414785 568717335 /nfs/dbraw/zinc/71/73/35/568717335.db2.gz YJNJDTRPOYUFPU-UHFFFAOYSA-N 0 0 406.511 3.446 50 30 HGEARN CCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(CCc1ccccc1)c2=O ZINC000012415092 568717493 /nfs/dbraw/zinc/71/74/93/568717493.db2.gz IGGCNBWOWKYMAZ-UHFFFAOYSA-N 0 0 406.511 3.395 50 30 HGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4cccc(C)c4)nc3C#N)CC2)cc1 ZINC000012418354 568718804 /nfs/dbraw/zinc/71/88/04/568718804.db2.gz JFAMILPWMAHSPE-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccccc3C)CC2)o1 ZINC000012418480 568718899 /nfs/dbraw/zinc/71/88/99/568718899.db2.gz BWKPLBLBOTYOGF-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN C=CCn1c(SCc2ccccc2C(=O)N2CCOCC2)nnc1-c1ccco1 ZINC000096289608 568719898 /nfs/dbraw/zinc/71/98/98/568719898.db2.gz YGWLAOYLNMARGN-UHFFFAOYSA-N 0 0 410.499 3.489 50 30 HGEARN COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1 ZINC000012421030 568720588 /nfs/dbraw/zinc/72/05/88/568720588.db2.gz UBZJPGGHGYTRJH-UHFFFAOYSA-N 0 0 412.471 3.084 50 30 HGEARN CC(C)n1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(F)c(F)c2)c1=O ZINC000034694524 568734970 /nfs/dbraw/zinc/73/49/70/568734970.db2.gz NLIPYLOYCCSEQH-UHFFFAOYSA-N 0 0 421.407 3.128 50 30 HGEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2nc(SCCC)[nH]c(=O)c21 ZINC000086057891 568754061 /nfs/dbraw/zinc/75/40/61/568754061.db2.gz HHEYRZMSITZOEI-CYBMUJFWSA-N 0 0 401.488 3.320 50 30 HGEARN COCCN=C1Nc2ccccc2CN[C@@]12CCN(C(=O)c1c[nH]c3ccccc31)C2 ZINC000097078014 568767582 /nfs/dbraw/zinc/76/75/82/568767582.db2.gz YRRWOOKUXVECIK-XMMPIXPASA-N 0 0 417.513 3.013 50 30 HGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@]13C ZINC000257348604 568817564 /nfs/dbraw/zinc/81/75/64/568817564.db2.gz HISHZYNDXGKOJS-CBMPPNPGSA-N 0 0 404.503 3.060 50 30 HGEARN CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C ZINC000257357197 568818060 /nfs/dbraw/zinc/81/80/60/568818060.db2.gz MPUBWHQLXGUYMK-QRGDOYADSA-N 0 0 418.505 3.496 50 30 HGEARN COc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(Br)cc2)cc1OC ZINC000005888988 568827947 /nfs/dbraw/zinc/82/79/47/568827947.db2.gz KAOWTCJSQCZYPR-WQRHYEAKSA-N 0 0 413.293 3.169 50 30 HGEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000003323201 568854604 /nfs/dbraw/zinc/85/46/04/568854604.db2.gz LVRHVCSIBDLELM-UHFFFAOYSA-N 0 0 405.332 3.353 50 30 HGEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1Cl ZINC000004694723 568862648 /nfs/dbraw/zinc/86/26/48/568862648.db2.gz PECDYWCZRYTFFQ-KPKJPENVSA-N 0 0 400.239 3.215 50 30 HGEARN O=C(N=C1SC2=C(CCCC2)C1C(=O)N[C@@H]1CCS(=O)(=O)C1)c1cccs1 ZINC000334158646 568863099 /nfs/dbraw/zinc/86/30/99/568863099.db2.gz YWFJBCCNEDHOPV-YFBSSXMBSA-N 0 0 424.569 3.408 50 30 HGEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1 ZINC000254835486 568880230 /nfs/dbraw/zinc/88/02/30/568880230.db2.gz LKZKDMQHHOKQSI-UHFFFAOYSA-N 0 0 422.876 3.292 50 30 HGEARN C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1C1CCCCC1 ZINC000003440747 568903701 /nfs/dbraw/zinc/90/37/01/568903701.db2.gz FDSMWZDDJQCEON-UHFFFAOYSA-N 0 0 405.549 3.403 50 30 HGEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000031118354 568914382 /nfs/dbraw/zinc/91/43/82/568914382.db2.gz WDZLIRYVRABRMR-UHFFFAOYSA-N 0 0 420.423 3.448 50 30 HGEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccs1 ZINC000004148400 568916656 /nfs/dbraw/zinc/91/66/56/568916656.db2.gz UTIKDUCGNWIQFV-QFBILLFUSA-N 0 0 419.524 3.439 50 30 HGEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCC(C)(C)OC)nc2c1=O ZINC000072479034 568920559 /nfs/dbraw/zinc/92/05/59/568920559.db2.gz LXBLZVIQTCOPGN-UHFFFAOYSA-N 0 0 414.893 3.157 50 30 HGEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000015782743 568922629 /nfs/dbraw/zinc/92/26/29/568922629.db2.gz UFFJVBOKONSYIP-UHFFFAOYSA-N 0 0 414.481 3.151 50 30 HGEARN C=CCc1ccc(OC[C@H](O)Cn2c(C)nc3cc4c(cc32)OCCO4)c(OC)c1 ZINC000012766422 568948546 /nfs/dbraw/zinc/94/85/46/568948546.db2.gz DLGAINUTZHNIBT-QGZVFWFLSA-N 0 0 410.470 3.293 50 30 HGEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(CC)cc2)C1=O ZINC000004166014 568963573 /nfs/dbraw/zinc/96/35/73/568963573.db2.gz NSRGFKGRVWLPMO-OAQYLSRUSA-N 0 0 412.283 3.452 50 30 HGEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccncc1 ZINC000004292293 568963586 /nfs/dbraw/zinc/96/35/86/568963586.db2.gz GAJUTIVDBCBMGA-INIZCTEOSA-N 0 0 412.515 3.474 50 30 HGEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000005027796 568964795 /nfs/dbraw/zinc/96/47/95/568964795.db2.gz JEWBRMRELKDLFK-IBGZPJMESA-N 0 0 421.453 3.215 50 30 HGEARN COc1cccc(C(=O)N/C(=N/c2ccc(OC)c(OC)c2)NCc2ccncc2)c1 ZINC000015729813 568980434 /nfs/dbraw/zinc/98/04/34/568980434.db2.gz POUVIKUYMAQRAW-UHFFFAOYSA-N 0 0 420.469 3.315 50 30 HGEARN C=CCOc1ccc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1OC ZINC000008739193 568983462 /nfs/dbraw/zinc/98/34/62/568983462.db2.gz IXOADLRRXGZYEG-MRXNPFEDSA-N 0 0 403.438 3.484 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1cccnc1 ZINC000009304411 568986221 /nfs/dbraw/zinc/98/62/21/568986221.db2.gz MBJALERRJZREFP-UHFFFAOYSA-N 0 0 401.521 3.061 50 30 HGEARN C=CCCC(=O)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F ZINC000012152436 568993583 /nfs/dbraw/zinc/99/35/83/568993583.db2.gz KEXPZWUUEGROGH-OAHLLOKOSA-N 0 0 404.511 3.302 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000013110170 568998175 /nfs/dbraw/zinc/99/81/75/568998175.db2.gz SNADRXNXHVKVLT-NOCBQHASSA-N 0 0 402.560 3.486 50 30 HGEARN C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000013540198 569000304 /nfs/dbraw/zinc/00/03/04/569000304.db2.gz PQGFYSHRVSUYAX-UHFFFAOYSA-N 0 0 415.453 3.027 50 30 HGEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccccn2)n1-c1ccc(OC)cc1 ZINC000014989679 569003995 /nfs/dbraw/zinc/00/39/95/569003995.db2.gz XNROPEQXSKTOIP-UHFFFAOYSA-N 0 0 415.906 3.446 50 30 HGEARN COc1cc(/C=C/c2nc(C#N)c(NCCCn3ccnc3)o2)cc(OC)c1OC ZINC000008469935 569004296 /nfs/dbraw/zinc/00/42/96/569004296.db2.gz MBRDFJPTSLUPIK-AATRIKPKSA-N 0 0 409.446 3.441 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000017044306 569005182 /nfs/dbraw/zinc/00/51/82/569005182.db2.gz GVWXBDUVBLTWCK-OAQYLSRUSA-N 0 0 424.472 3.126 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cccc(OC)c2)C1=O ZINC000001051253 569006253 /nfs/dbraw/zinc/00/62/53/569006253.db2.gz QUWQQTITAKJSQA-HXUWFJFHSA-N 0 0 416.271 3.451 50 30 HGEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O ZINC000001161545 569006471 /nfs/dbraw/zinc/00/64/71/569006471.db2.gz IATVRRDDMLAEOI-CPNJWEJPSA-N 0 0 422.462 3.382 50 30 HGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000001443729 569006610 /nfs/dbraw/zinc/00/66/10/569006610.db2.gz HEQYQJVMXKBFBI-LJQANCHMSA-N 0 0 421.453 3.134 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)cc2)cc1 ZINC000100129478 569012099 /nfs/dbraw/zinc/01/20/99/569012099.db2.gz WWRMUWBHFMPIIJ-RDTXWAMCSA-N 0 0 408.429 3.310 50 30 HGEARN C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC ZINC000017150119 569017069 /nfs/dbraw/zinc/01/70/69/569017069.db2.gz VJWSXNFSTNOWOI-UYRXBGFRSA-N 0 0 404.422 3.300 50 30 HGEARN CN(CC(=O)Nc1ccc(Cl)c2ncccc12)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012935041 569026313 /nfs/dbraw/zinc/02/63/13/569026313.db2.gz VQKRFEFXEALNNW-UHFFFAOYSA-N 0 0 414.874 3.019 50 30 HGEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000102787658 569050308 /nfs/dbraw/zinc/05/03/08/569050308.db2.gz FUHOMNSZXFSSKZ-ARGGBEGESA-N 0 0 401.463 3.290 50 30 HGEARN N#Cc1nc2c(nc1C#N)n(C[C@@H]1CCCO1)c(N)c2-c1nc2ccccc2s1 ZINC000001747952 569051768 /nfs/dbraw/zinc/05/17/68/569051768.db2.gz JZRBSVNKOPQMEY-NSHDSACASA-N 0 0 401.455 3.213 50 30 HGEARN CC(C)(C)c1cc(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O ZINC000245256860 569055515 /nfs/dbraw/zinc/05/55/15/569055515.db2.gz UHZLZTIVWTXICI-XKNJGBFWSA-N 0 0 423.604 3.470 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006812940 569061189 /nfs/dbraw/zinc/06/11/89/569061189.db2.gz SHDXRPFOIJCMMZ-FQEVSTJZSA-N 0 0 411.454 3.324 50 30 biogenic HGEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000006657914 569083322 /nfs/dbraw/zinc/08/33/22/569083322.db2.gz SNSGAERUPDNDEF-UHFFFAOYSA-N 0 0 411.469 3.079 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c1 ZINC000064848028 569107428 /nfs/dbraw/zinc/10/74/28/569107428.db2.gz CYTIHLHBPIOSRE-UHFFFAOYSA-N 0 0 404.495 3.454 50 30 biogenic HGEARN C=CCOc1ccc(C(=O)N(Cc2cccc(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000006810914 569135792 /nfs/dbraw/zinc/13/57/92/569135792.db2.gz NYDULTAZWFVORU-LJQANCHMSA-N 0 0 415.511 3.090 50 30 HGEARN Cc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)no2)c1 ZINC000065112048 569180477 /nfs/dbraw/zinc/18/04/77/569180477.db2.gz BMVBFOGGEDOAFT-UHFFFAOYSA-N 0 0 408.483 3.485 50 30 HGEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(NC(N)=O)cc3)s2)cc1 ZINC000006937825 569185258 /nfs/dbraw/zinc/18/52/58/569185258.db2.gz KYEWWGLUIYQQRR-UHFFFAOYSA-N 0 0 410.484 3.445 50 30 HGEARN C=CCN1CCN(C(=O)C2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)CC1 ZINC000065237270 569202882 /nfs/dbraw/zinc/20/28/82/569202882.db2.gz CTUCGURZHKPHBF-UHFFFAOYSA-N 0 0 420.561 3.075 50 30 HGEARN CCn1nc(C)c2c1nc(C)cc2C(=O)Nc1c(C#N)cnn1-c1ccc(OC)cc1 ZINC000036616389 569207491 /nfs/dbraw/zinc/20/74/91/569207491.db2.gz SNHVRJMLZSZXIY-UHFFFAOYSA-N 0 0 415.457 3.386 50 30 HGEARN C=CCN1CCN(C(=O)c2sc(Nc3ccc(Br)cn3)nc2C)CC1 ZINC000065306333 569220576 /nfs/dbraw/zinc/22/05/76/569220576.db2.gz HSPVXGSJKVRVPB-UHFFFAOYSA-N 0 0 422.352 3.296 50 30 HGEARN N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000007152884 569226629 /nfs/dbraw/zinc/22/66/29/569226629.db2.gz AJDDFGXLJOEEJE-UHFFFAOYSA-N 0 0 412.427 3.093 50 30 HGEARN C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616942 569247551 /nfs/dbraw/zinc/24/75/51/569247551.db2.gz ZCXJFGLFDILMEQ-SJORKVTESA-N 0 0 412.515 3.020 50 30 HGEARN N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccccc3Cl)C2=O)c(C#N)c1C1CC1 ZINC000013577329 569256269 /nfs/dbraw/zinc/25/62/69/569256269.db2.gz NFVIJVSVYHGQJF-HNNXBMFYSA-N 0 0 423.885 3.362 50 30 HGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000014515581 569260306 /nfs/dbraw/zinc/26/03/06/569260306.db2.gz PGFDAEDGDIDLCA-CYBMUJFWSA-N 0 0 421.375 3.321 50 30 HGEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000017028496 569272200 /nfs/dbraw/zinc/27/22/00/569272200.db2.gz GIYIGOFMLVUBPI-IOGQSSPCSA-N 0 0 418.515 3.060 50 30 HGEARN C=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1cccs1 ZINC000002192596 569293878 /nfs/dbraw/zinc/29/38/78/569293878.db2.gz BCQAMSBVDJEYDZ-UHFFFAOYSA-N 0 0 414.564 3.242 50 30 HGEARN COC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002202518 569295633 /nfs/dbraw/zinc/29/56/33/569295633.db2.gz WJPPNXMKMRJECN-PTGBLXJZSA-N 0 0 411.487 3.490 50 30 HGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1nccs1 ZINC000252595379 569296459 /nfs/dbraw/zinc/29/64/59/569296459.db2.gz CANXYVGYDHZTEX-CYBMUJFWSA-N 0 0 417.472 3.198 50 30 HGEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000002215672 569310523 /nfs/dbraw/zinc/31/05/23/569310523.db2.gz OEDJAZHBPNQOQC-WSDLNYQXSA-N 0 0 414.487 3.475 50 30 HGEARN CCOC(=O)c1c2c(sc1NC(=O)CON=Cc1ccccc1O)CCCC2 ZINC000252627409 569310828 /nfs/dbraw/zinc/31/08/28/569310828.db2.gz RTNOATMAHNAEMG-UHFFFAOYSA-N 0 0 402.472 3.498 50 30 HGEARN CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009328356 569392347 /nfs/dbraw/zinc/39/23/47/569392347.db2.gz OQOBORCSHCMDBI-UHFFFAOYSA-N 0 0 423.473 3.465 50 30 HGEARN COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000013005876 569406272 /nfs/dbraw/zinc/40/62/72/569406272.db2.gz SZDJPNKOPCTJIN-KRWDZBQOSA-N 0 0 419.359 3.252 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1 ZINC000013110761 569409235 /nfs/dbraw/zinc/40/92/35/569409235.db2.gz RWEIJBHZXQLBOG-UYAOXDASSA-N 0 0 409.438 3.158 50 30 HGEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000070664637 569413183 /nfs/dbraw/zinc/41/31/83/569413183.db2.gz YVPGZUWNVLRAKT-YIMZLLHESA-N 0 0 402.462 3.026 50 30 biogenic HGEARN Cn1nc2c(c1CNC(=O)CCCn1c(=O)oc3cc([N+](=O)[O-])ccc31)CCCC2 ZINC000328594099 569415632 /nfs/dbraw/zinc/41/56/32/569415632.db2.gz PLWQZNANPROQMF-UHFFFAOYSA-N 0 0 413.434 3.052 50 30 HGEARN C[C@@H]1NC(=NC(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)S[C@H]1C ZINC000067349818 571081678 /nfs/dbraw/zinc/08/16/78/571081678.db2.gz MHZSOBYOAIFVOQ-RYUDHWBXSA-N 0 0 408.549 3.002 50 30 HGEARN NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000008717919 571105744 /nfs/dbraw/zinc/10/57/44/571105744.db2.gz VLNVHFMZPXPCND-UHFFFAOYSA-N 0 0 420.778 3.312 50 30 HGEARN COc1ccc(-c2nc(N3CCC[N@H+](Cc4ccccc4)CC3)[n-]c(=O)c2C#N)cc1 ZINC000040122671 571178399 /nfs/dbraw/zinc/17/83/99/571178399.db2.gz AYZBLBRQIDGMSL-UHFFFAOYSA-N 0 0 415.497 3.442 50 30 HGEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 ZINC000040143319 571193864 /nfs/dbraw/zinc/19/38/64/571193864.db2.gz OTWYGVDCJVXKKN-UHFFFAOYSA-N 0 0 423.494 3.020 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009041535 571214933 /nfs/dbraw/zinc/21/49/33/571214933.db2.gz DKJUJYTUNFEKGR-SJKOYZFVSA-N 0 0 414.439 3.414 50 30 HGEARN COc1ccc(NC(=O)c2ccccc2NCC(=O)NC2(C#N)CCCC2)c(OC)c1 ZINC000009221136 571238280 /nfs/dbraw/zinc/23/82/80/571238280.db2.gz HQLGQQBZSAWILI-UHFFFAOYSA-N 0 0 422.485 3.321 50 30 HGEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290024 571245431 /nfs/dbraw/zinc/24/54/31/571245431.db2.gz WFIOCVNTBSUHBN-UHFFFAOYSA-N 0 0 422.510 3.311 50 30 HGEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n1C1CC1 ZINC000009365845 571251965 /nfs/dbraw/zinc/25/19/65/571251965.db2.gz KZIOZUATIVQIMI-MRXNPFEDSA-N 0 0 414.535 3.121 50 30 HGEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009423571 571257575 /nfs/dbraw/zinc/25/75/75/571257575.db2.gz CQSFVEWVAWQBJV-BPNFLLTHSA-N 0 0 410.561 3.123 50 30 HGEARN Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(N)=O)n42)COC(C)(C)C3)cc1 ZINC000009451920 571260005 /nfs/dbraw/zinc/26/00/05/571260005.db2.gz RIFULLHFEAGSFC-UHFFFAOYSA-N 0 0 422.514 3.082 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CN1CCC(C(=O)Nc3ccccc3O)CC1)CCC2 ZINC000009503712 571263537 /nfs/dbraw/zinc/26/35/37/571263537.db2.gz BADKKJFNNHICOA-UHFFFAOYSA-N 0 0 424.526 3.103 50 30 HGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3nnnn32)c(OC)c1 ZINC000009660419 571277184 /nfs/dbraw/zinc/27/71/84/571277184.db2.gz LIWFLFZRSJIBHD-LHSJRXKWSA-N 0 0 403.442 3.106 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000009660434 571277197 /nfs/dbraw/zinc/27/71/97/571277197.db2.gz AGHKFQGURHVMQF-YCRPNKLZSA-N 0 0 403.442 3.106 50 30 HGEARN N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2 ZINC000010186979 571296082 /nfs/dbraw/zinc/29/60/82/571296082.db2.gz ZACVGIBKMYYXTO-AWEZNQCLSA-N 0 0 421.569 3.352 50 30 HGEARN CCOC(=O)CCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000016391895 132463826 /nfs/dbraw/zinc/46/38/26/132463826.db2.gz DJNJDIQKZBOPOP-UHFFFAOYSA-N 0 0 419.547 3.077 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312011 518060030 /nfs/dbraw/zinc/06/00/30/518060030.db2.gz QCXYCSSZYNPRSS-QKKBWIMNSA-N 0 0 423.465 3.243 50 30 biogenic HGEARN C=CCN(CC=C)C(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000020821568 518763189 /nfs/dbraw/zinc/76/31/89/518763189.db2.gz IGJPANULBRWSAM-OAQYLSRUSA-N 0 0 406.482 3.292 50 30 HGEARN C=CCN([C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)S(=O)(=O)c1ccccc1 ZINC000036003917 518802471 /nfs/dbraw/zinc/80/24/71/518802471.db2.gz VDKRLWRHWLDQMK-INIZCTEOSA-N 0 0 418.515 3.256 50 30 HGEARN C=CCN1C(=O)[C@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020647921 518847529 /nfs/dbraw/zinc/84/75/29/518847529.db2.gz YCPRKXOPCHHSQC-FQEVSTJZSA-N 0 0 417.387 3.159 50 30 HGEARN C=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O ZINC000020893996 518854556 /nfs/dbraw/zinc/85/45/56/518854556.db2.gz BWOBAGDTHRWZSL-UHFFFAOYSA-N 0 0 413.451 3.000 50 30 HGEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000036310488 518957089 /nfs/dbraw/zinc/95/70/89/518957089.db2.gz DZCBARCBZHVVHM-BZSISCHUSA-N 0 0 402.560 3.486 50 30 HGEARN C=CCO[C@@H](CN1CCN(C(=O)Cc2cccc(OC)c2)CC1)c1cccc(OC)c1 ZINC000034915510 518997860 /nfs/dbraw/zinc/99/78/60/518997860.db2.gz JWLWVPAEWGIGTM-DEOSSOPVSA-N 0 0 424.541 3.334 50 30 HGEARN C=CCOc1ccc(CN(C)[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000022729925 519032851 /nfs/dbraw/zinc/03/28/51/519032851.db2.gz FTLLCVMAOPJYJQ-LJQANCHMSA-N 0 0 410.470 3.033 50 30 HGEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]12C ZINC000257359173 519754811 /nfs/dbraw/zinc/75/48/11/519754811.db2.gz YVPGZUWNVLRAKT-MKRRVUFQSA-N 0 0 402.462 3.026 50 30 HGEARN CCN(CC)C(=O)CN1c2ccccc2/C(=N\OC(=O)c2ccccc2Cl)C1=O ZINC000030836398 520484281 /nfs/dbraw/zinc/48/42/81/520484281.db2.gz UWBBJNKEEZHJIO-FCDQGJHFSA-N 0 0 413.861 3.116 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1 ZINC000033837967 521089936 /nfs/dbraw/zinc/08/99/36/521089936.db2.gz JTNUEDZPMSVGIU-BRWVUGGUSA-N 0 0 409.276 3.420 50 30 HGEARN COC(=O)c1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000032644923 522089323 /nfs/dbraw/zinc/08/93/23/522089323.db2.gz LMWUMHXVQXJAKT-UHFFFAOYSA-N 0 0 420.425 3.448 50 30 HGEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Br)cc1 ZINC000040283070 522353943 /nfs/dbraw/zinc/35/39/43/522353943.db2.gz GDVBWDXPLQLAKU-MRXNPFEDSA-N 0 0 402.248 3.454 50 30 HGEARN CN(CC(=O)NC1(C#N)CCCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027307229 522461609 /nfs/dbraw/zinc/46/16/09/522461609.db2.gz DWWRKVYRWSKXAK-UHFFFAOYSA-N 0 0 424.467 3.143 50 30 HGEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)ccc1O ZINC000044919434 522953596 /nfs/dbraw/zinc/95/35/96/522953596.db2.gz BJCBZAFVHCAJBI-FQEVSTJZSA-N 0 0 401.426 3.397 50 30 HGEARN CCn1c2ccccc2n(CCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1=O ZINC000024507987 523281908 /nfs/dbraw/zinc/28/19/08/523281908.db2.gz WBNROOJGXDLWBN-UHFFFAOYSA-N 0 0 415.415 3.400 50 30 HGEARN COc1ccc(C(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c(OC)c1 ZINC000013147582 523538585 /nfs/dbraw/zinc/53/85/85/523538585.db2.gz NCAUBJWZOYSWPH-KTRBRXNASA-N 0 0 424.906 3.118 50 30 HGEARN CO[C@@H]1O[C@]23CCC4=CC(=O)CC[C@@]41[C@@H]2CC[C@]1(C)[C@H](C(=O)COC(C)=O)CC[C@@H]13 ZINC000257349027 523778998 /nfs/dbraw/zinc/77/89/98/523778998.db2.gz KYCSMXZCYIJRPH-XVGNDHSASA-N 0 0 416.514 3.372 50 30 HGEARN CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)ccc21 ZINC000023881698 525185425 /nfs/dbraw/zinc/18/54/25/525185425.db2.gz UVXFAPSBTPWFNS-UHFFFAOYSA-N 0 0 417.490 3.056 50 30 HGEARN Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000100847936 525484345 /nfs/dbraw/zinc/48/43/45/525484345.db2.gz PIWFYWQRTUVFEV-BSYVCWPDSA-N 0 0 404.447 3.427 50 30 HGEARN Cc1c(/N=C2/C(=O)Nc3ccc(Br)cc32)c(=O)n(-c2ccccc2)n1C ZINC000016696054 525521195 /nfs/dbraw/zinc/52/11/95/525521195.db2.gz ZGWXIXFKDHEZBI-UHFFFAOYSA-N 0 0 411.259 3.320 50 30 HGEARN COc1cccc(-n2c(SCC#N)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1 ZINC000033077791 525746572 /nfs/dbraw/zinc/74/65/72/525746572.db2.gz IPYGZAUSHKQBBS-UHFFFAOYSA-N 0 0 408.483 3.148 50 30 HGEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019882660 525790323 /nfs/dbraw/zinc/79/03/23/525790323.db2.gz IZKCGKZARQNMEZ-OAQYLSRUSA-N 0 0 424.472 3.045 50 30 HGEARN Cc1c2c(cc3c1OCN([C@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C\c1cccs1)O2 ZINC000036601601 525932961 /nfs/dbraw/zinc/93/29/61/525932961.db2.gz MLTIPHXHMBTTKL-WZCGUGGKSA-N 0 0 417.508 3.012 50 30 HGEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3ccccn3)CC2)cc1 ZINC000021046789 526361359 /nfs/dbraw/zinc/36/13/59/526361359.db2.gz VATOMZBRVVYGMJ-UHFFFAOYSA-N 0 0 415.497 3.379 50 30 HGEARN N#CC1(NC(=O)CN2CCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)CCCC1 ZINC000032825516 526433943 /nfs/dbraw/zinc/43/39/43/526433943.db2.gz ZABCKJHTXYTSNN-MRXNPFEDSA-N 0 0 409.317 3.349 50 30 HGEARN N#Cc1cnn2c1[nH]c(CSc1nnc(-c3ccco3)n1-c1ccccc1)cc2=O ZINC000042129514 526778507 /nfs/dbraw/zinc/77/85/07/526778507.db2.gz PCBZEVAITYHYRB-UHFFFAOYSA-N 0 0 415.438 3.440 50 30 HGEARN Cc1nc(N2CCN(C(=S)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000020591440 526967630 /nfs/dbraw/zinc/96/76/30/526967630.db2.gz OZGFSXZNIOGOME-UHFFFAOYSA-N 0 0 405.571 3.337 50 30 HGEARN Cc1nc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)sc1SCC#N ZINC000044789866 526989133 /nfs/dbraw/zinc/98/91/33/526989133.db2.gz OFMIXQRHEQPPRH-MRXNPFEDSA-N 0 0 402.545 3.389 50 30 HGEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1)c1ccc(C(F)(F)F)cc1 ZINC000035271431 527253085 /nfs/dbraw/zinc/25/30/85/527253085.db2.gz TYXSQRGFWATSCR-UHFFFAOYSA-N 0 0 411.405 3.428 50 30 HGEARN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000008974470 527285263 /nfs/dbraw/zinc/28/52/63/527285263.db2.gz MHTIBKYAHNECNH-XZHYIPMRSA-N 0 0 420.943 3.184 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(F)c(F)c1 ZINC000022633158 527370680 /nfs/dbraw/zinc/37/06/80/527370680.db2.gz XSUFMYCINWPAOB-UHFFFAOYSA-N 0 0 407.442 3.468 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000008838054 527672707 /nfs/dbraw/zinc/67/27/07/527672707.db2.gz PCDBXWKJRWLZNB-KRWDZBQOSA-N 0 0 416.817 3.209 50 30 HGEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000000707249 557064589 /nfs/dbraw/zinc/06/45/89/557064589.db2.gz VRLKODFHMHKDIM-VUUXHMSQSA-N 0 0 423.424 3.165 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002776162 557385524 /nfs/dbraw/zinc/38/55/24/557385524.db2.gz PSZXBEVNAPBGTR-SFHVURJKSA-N 0 0 420.849 3.406 50 30 HGEARN COc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1OC ZINC000002966075 557432207 /nfs/dbraw/zinc/43/22/07/557432207.db2.gz XZGFNJCWAKIQDJ-FOKLQQMPSA-N 0 0 402.838 3.289 50 30 HGEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1 ZINC000010545692 557432649 /nfs/dbraw/zinc/43/26/49/557432649.db2.gz BXICABBPRLJASD-KRWDZBQOSA-N 0 0 424.526 3.047 50 30 HGEARN CCOC(=O)C(=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C(=O)C(F)(F)F ZINC000003127617 557449163 /nfs/dbraw/zinc/44/91/63/557449163.db2.gz OCYVDZCIUKFHAN-WYMPLXKRSA-N 0 0 422.285 3.354 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cnc(Cl)c(Cl)c1 ZINC000034863298 557478120 /nfs/dbraw/zinc/47/81/20/557478120.db2.gz WBDYDBNMHVMQHD-UHFFFAOYSA-N 0 0 413.286 3.111 50 30 HGEARN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(O)cc1O)C1c3ccccc3C2c2ccccc21 ZINC000004545754 557565586 /nfs/dbraw/zinc/56/55/86/557565586.db2.gz NFKLJFOPFDJIRZ-VOVWPHFWSA-N 0 0 410.429 3.324 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)o1 ZINC000004764761 557595984 /nfs/dbraw/zinc/59/59/84/557595984.db2.gz ZBNYTMQKGXKZNF-XNPNBVRTSA-N 0 0 401.459 3.153 50 30 HGEARN O=C([O-])COc1ccccc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000004889169 557610132 /nfs/dbraw/zinc/61/01/32/557610132.db2.gz HMDDNEYOGWFUOB-PCLIKHOPSA-N 0 0 403.482 3.455 50 30 HGEARN CCc1nnc(N=NCc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)n1N ZINC000005094575 557635172 /nfs/dbraw/zinc/63/51/72/557635172.db2.gz LIXFSGFMYPPLIU-AUEPDCJTSA-N 0 0 418.860 3.380 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1 ZINC000005151877 557638087 /nfs/dbraw/zinc/63/80/87/557638087.db2.gz JWKQMOMNGNJFCY-VLIAUNLRSA-N 0 0 408.454 3.020 50 30 HGEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000006973752 557731820 /nfs/dbraw/zinc/73/18/20/557731820.db2.gz KOEYOXCHRWUGOI-RSFOSLOZSA-N 0 0 416.890 3.272 50 30 HGEARN Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NNC2=NC(=O)[C@@H](C)S2)cc1 ZINC000008685740 557800189 /nfs/dbraw/zinc/80/01/89/557800189.db2.gz YRWAATZIKVZRTG-XLTHYULKSA-N 0 0 417.512 3.013 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccc(F)cc1 ZINC000008914060 557813898 /nfs/dbraw/zinc/81/38/98/557813898.db2.gz ONDIYYUARWZQFQ-LJQANCHMSA-N 0 0 406.417 3.086 50 30 HGEARN O=[N+]([O-])c1cccnc1N=NCc1cc(Cl)cc(I)c1O ZINC000009264387 557833837 /nfs/dbraw/zinc/83/38/37/557833837.db2.gz OUXOCFREMSLDGQ-OMCISZLKSA-N 0 0 418.578 3.399 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009301973 557835208 /nfs/dbraw/zinc/83/52/08/557835208.db2.gz WAJRNFIURXYCFR-QGZVFWFLSA-N 0 0 416.817 3.473 50 30 HGEARN COc1cc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)cc(OC)c1OC ZINC000009303893 557835521 /nfs/dbraw/zinc/83/55/21/557835521.db2.gz ZFCVMCKZQPMIMN-ODXCJYRJSA-N 0 0 422.441 3.313 50 30 HGEARN N#Cc1ccccc1NC(=O)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1 ZINC000022834117 557837658 /nfs/dbraw/zinc/83/76/58/557837658.db2.gz BGODTCDSWDWWTL-UHFFFAOYSA-N 0 0 417.538 3.438 50 30 HGEARN O=C([N-]S(=O)(=O)Oc1ccc(F)c(Cl)c1)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000019857028 558296409 /nfs/dbraw/zinc/29/64/09/558296409.db2.gz IHWQESJFYWKXOQ-BLLLJJGKSA-N 0 0 420.890 3.298 50 30 HGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000020028836 558323116 /nfs/dbraw/zinc/32/31/16/558323116.db2.gz ZAENRDOLYZLTQA-QFIPXVFZSA-N 0 0 423.557 3.215 50 30 HGEARN C[C@H](Sc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013059759 558509665 /nfs/dbraw/zinc/50/96/65/558509665.db2.gz VWZRRBNVHQNJFT-AWEZNQCLSA-N 0 0 403.529 3.277 50 30 HGEARN COC(=O)COc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)cc2)cc1 ZINC000013082725 558512362 /nfs/dbraw/zinc/51/23/62/558512362.db2.gz PKPOMIAKGXPUIK-DEDYPNTBSA-N 0 0 421.449 3.424 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000013130943 558520154 /nfs/dbraw/zinc/52/01/54/558520154.db2.gz BWYBCZCTDVSLTM-HXUWFJFHSA-N 0 0 402.454 3.255 50 30 HGEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(N)=O)[C@H]1c1ccc(Br)cc1 ZINC000013623989 558550318 /nfs/dbraw/zinc/55/03/18/558550318.db2.gz UUQAVRCMDBGQNW-CEXWTWQISA-N 0 0 419.282 3.461 50 30 HGEARN CCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(=S)NC)c1 ZINC000004512558 558627660 /nfs/dbraw/zinc/62/76/60/558627660.db2.gz HACMFEZKMFLRSR-LPYMAVHISA-N 0 0 416.503 3.351 50 30 HGEARN N#Cc1cccc(NC(=O)[C@@H](c2cc(Br)cs2)N2CCOCC2)c1 ZINC000072306851 558766124 /nfs/dbraw/zinc/76/61/24/558766124.db2.gz GKAGETCQAGUSFX-MRXNPFEDSA-N 0 0 406.305 3.394 50 30 HGEARN COC(=O)C[C@H](C)N1CCN(C(=O)c2cccc(Oc3ccc(C#N)cc3)c2)CC1 ZINC000072309328 558772920 /nfs/dbraw/zinc/77/29/20/558772920.db2.gz PIDGRDHHYKBJEJ-KRWDZBQOSA-N 0 0 407.470 3.060 50 30 HGEARN O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000017082721 558814972 /nfs/dbraw/zinc/81/49/72/558814972.db2.gz KSJIMROJURFTGH-UHFFFAOYSA-N 0 0 403.508 3.225 50 30 HGEARN CCNC(=O)N1CCN(c2ccc(-c3noc(-c4ccc(C#N)cc4F)n3)cc2)CC1 ZINC000032999140 558819914 /nfs/dbraw/zinc/81/99/14/558819914.db2.gz BUAPCSLWTGGEKE-UHFFFAOYSA-N 0 0 420.448 3.266 50 30 HGEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000017093439 558822006 /nfs/dbraw/zinc/82/20/06/558822006.db2.gz HTEJJNXMARYUIF-JMIUGGIZSA-N 0 0 423.267 3.291 50 30 HGEARN CCN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018029057 558829802 /nfs/dbraw/zinc/82/98/02/558829802.db2.gz WHKHIRTWRXMCAU-KRWDZBQOSA-N 0 0 401.463 3.497 50 30 HGEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)COc2ccc(Cl)cc2Cl)n1 ZINC000013609854 558847214 /nfs/dbraw/zinc/84/72/14/558847214.db2.gz HEDPBSUHOOOTHC-UHFFFAOYSA-N 0 0 417.256 3.475 50 30 HGEARN CNc1oc(-c2ccc(OC)c(S(=O)(=O)N3CCc4ccccc4C3)c2)nc1C#N ZINC000013689079 558855038 /nfs/dbraw/zinc/85/50/38/558855038.db2.gz UTVNTLXKERAGKI-UHFFFAOYSA-N 0 0 424.482 3.011 50 30 HGEARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1nc[nH]n1 ZINC000033175296 558904773 /nfs/dbraw/zinc/90/47/73/558904773.db2.gz LOWHGHMWPXXPFZ-UHFFFAOYSA-N 0 0 410.434 3.082 50 30 HGEARN N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1 ZINC000004698994 558907002 /nfs/dbraw/zinc/90/70/02/558907002.db2.gz GVAJGYLCYLYXPC-UNOMPAQXSA-N 0 0 412.405 3.350 50 30 HGEARN N#CCCN(Cc1ccco1)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000058171171 558908120 /nfs/dbraw/zinc/90/81/20/558908120.db2.gz YQTCARDAIXTRKT-AWEZNQCLSA-N 0 0 416.275 3.337 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000004718078 558916008 /nfs/dbraw/zinc/91/60/08/558916008.db2.gz GAHULNJWPSALHB-YDHSSHFGSA-N 0 0 419.477 3.489 50 30 HGEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccco3)CC2)o1 ZINC000021799702 558951716 /nfs/dbraw/zinc/95/17/16/558951716.db2.gz TYYWKKVWSWEXMD-CMDGGOBGSA-N 0 0 404.426 3.281 50 30 HGEARN Cc1nc(SCC(=O)N2CCN(CCOc3ccccc3)CC2)c(C#N)c(C)c1C ZINC000021841428 558958316 /nfs/dbraw/zinc/95/83/16/558958316.db2.gz GYDYIGXDVDNCLJ-UHFFFAOYSA-N 0 0 424.570 3.194 50 30 HGEARN COc1ccc2c(c1OC)O[C@@]1(O)C(=O)C(OC(C)C)=C1C21SCCCS1 ZINC000096602691 558981843 /nfs/dbraw/zinc/98/18/43/558981843.db2.gz UAAMUQBANMQLOC-GOSISDBHSA-N 0 0 410.513 3.070 50 30 HGEARN Cc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1 ZINC000022998390 558984428 /nfs/dbraw/zinc/98/44/28/558984428.db2.gz JKBWRBPCDARHAT-UHFFFAOYSA-N 0 0 406.511 3.455 50 30 HGEARN N#Cc1cccnc1N1CC[NH+](C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000097098902 558991776 /nfs/dbraw/zinc/99/17/76/558991776.db2.gz UNUNUKOPIUAUTK-HXUWFJFHSA-N 0 0 411.509 3.244 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1F ZINC000004814693 559077488 /nfs/dbraw/zinc/07/74/88/559077488.db2.gz CTSVRPRKZCXCLK-UHFFFAOYSA-N 0 0 404.496 3.415 50 30 HGEARN COc1cc(/C=N/CC/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000100256233 559133408 /nfs/dbraw/zinc/13/34/08/559133408.db2.gz HEQNQXVXIUAFGN-RNIAWFEPSA-N 0 0 416.474 3.276 50 30 HGEARN O=c1c(C=[NH+]CCCn2ccnc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100478205 559135595 /nfs/dbraw/zinc/13/55/95/559135595.db2.gz YLEXDRRREVFDKS-HZHRSRAPSA-N 0 0 416.441 3.447 50 30 HGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000100496350 559135742 /nfs/dbraw/zinc/13/57/42/559135742.db2.gz KOEYOXCHRWUGOI-CNPYVQQSSA-N 0 0 416.890 3.272 50 30 HGEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974497 559142443 /nfs/dbraw/zinc/14/24/43/559142443.db2.gz PNGNJXWUCNQWHG-OSWCTPNJSA-N 0 0 408.526 3.438 50 30 HGEARN CCN=C(Nc1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000103458498 559155833 /nfs/dbraw/zinc/15/58/33/559155833.db2.gz LVPKOQXPZGPYMO-QGZVFWFLSA-N 0 0 411.483 3.136 50 30 HGEARN Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023438451 559174865 /nfs/dbraw/zinc/17/48/65/559174865.db2.gz USSGRTIQWCTNTK-UHFFFAOYSA-N 0 0 407.562 3.305 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 ZINC000100433572 559200457 /nfs/dbraw/zinc/20/04/57/559200457.db2.gz LDVUKRLLRDOSLH-NHFXJNLRSA-N 0 0 408.454 3.105 50 30 HGEARN COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1OC ZINC000004905329 559200652 /nfs/dbraw/zinc/20/06/52/559200652.db2.gz VJPWXPRRHYWPNH-UHFFFAOYSA-N 0 0 413.433 3.090 50 30 HGEARN CSc1ccccc1NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N ZINC000004987746 559223353 /nfs/dbraw/zinc/22/33/53/559223353.db2.gz RNRVBJFVEVANAK-UHFFFAOYSA-N 0 0 404.498 3.015 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)s1 ZINC000096319215 560559545 /nfs/dbraw/zinc/55/95/45/560559545.db2.gz RAFJMVQCHXOVGN-KRWDZBQOSA-N 0 0 423.498 3.020 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1Cn1cc(C(F)(F)F)cc(Cl)c1=O ZINC000005317783 560564493 /nfs/dbraw/zinc/56/44/93/560564493.db2.gz HXXNAWQBDXJAKO-UHFFFAOYSA-N 0 0 405.785 3.261 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005369917 560572888 /nfs/dbraw/zinc/57/28/88/560572888.db2.gz GDFANZOIQAAIPC-WWTZIWLLSA-N 0 0 407.344 3.251 50 30 HGEARN Cc1c2c(ccc1OC(=O)N1CCOCC1)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000005443460 560587858 /nfs/dbraw/zinc/58/78/58/560587858.db2.gz PNPBJCGKAPDGBU-ODLFYWEKSA-N 0 0 409.394 3.171 50 30 HGEARN CCOC(=O)[C@](NC(=O)Nc1ccc(F)cc1)(OCC(F)(F)F)C(F)(F)F ZINC000005473534 560593433 /nfs/dbraw/zinc/59/34/33/560593433.db2.gz BDKHSPKJTATPNL-ZDUSSCGKSA-N 0 0 406.254 3.348 50 30 HGEARN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100874424 560761452 /nfs/dbraw/zinc/76/14/52/560761452.db2.gz CRUCHAAYPRMVMY-LNVKXUELSA-N 0 0 409.442 3.422 50 30 HGEARN C=CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100893814 560762134 /nfs/dbraw/zinc/76/21/34/560762134.db2.gz UXRVIMCFCQTXRO-FCQUAONHSA-N 0 0 405.479 3.229 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000100937977 560763440 /nfs/dbraw/zinc/76/34/40/560763440.db2.gz NAQBCRAHCFNUMH-ZJVHTTKQSA-N 0 0 407.344 3.251 50 30 HGEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1coc2ccccc2c1=O ZINC000101035700 560766861 /nfs/dbraw/zinc/76/68/61/560766861.db2.gz FLSINXFPXQGDHX-FCQUAONHSA-N 0 0 420.446 3.201 50 30 HGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1 ZINC000018045643 560774359 /nfs/dbraw/zinc/77/43/59/560774359.db2.gz WUHQIMMBJVCTEL-FQEVSTJZSA-N 0 0 401.422 3.264 50 30 HGEARN COc1cc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3nc(N)nn32)ccc1O ZINC000018199747 560783749 /nfs/dbraw/zinc/78/37/49/560783749.db2.gz BZGKWPDQGZDRPN-ZMZPIMSZSA-N 0 0 409.471 3.052 50 30 HGEARN N#Cc1ccccc1NC(=O)Nc1c2ccccc2nc(=O)n1Cc1cccs1 ZINC000101113995 560786844 /nfs/dbraw/zinc/78/68/44/560786844.db2.gz SRSJGVMIICFJTE-NCELDCMTSA-N 0 0 401.451 3.444 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102602542 560817728 /nfs/dbraw/zinc/81/77/28/560817728.db2.gz LWQMERIBLJRVOF-ZYGCFWSJSA-N 0 0 420.556 3.071 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102646577 560819842 /nfs/dbraw/zinc/81/98/42/560819842.db2.gz BEOJZHQLNXCYCQ-DLBSFMOSSA-N 0 0 414.439 3.257 50 30 HGEARN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102749398 560824292 /nfs/dbraw/zinc/82/42/92/560824292.db2.gz LBVWJJFZSXLIIQ-NHFXJNLRSA-N 0 0 418.453 3.052 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859936 560831346 /nfs/dbraw/zinc/83/13/46/560831346.db2.gz XTVOTMIKNNFGTC-SQUHQTGPSA-N 0 0 414.439 3.257 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102868363 560832735 /nfs/dbraw/zinc/83/27/35/560832735.db2.gz PPARZWJJTZCXKU-FPUHYBSFSA-N 0 0 408.410 3.196 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102878284 560833356 /nfs/dbraw/zinc/83/33/56/560833356.db2.gz GVMCAZSOAXIIDD-GROYHEBESA-N 0 0 416.817 3.316 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000102897336 560834844 /nfs/dbraw/zinc/83/48/44/560834844.db2.gz QYSXOYURWSVVNF-NHFXJNLRSA-N 0 0 410.470 3.185 50 30 HGEARN C=CCSc1nnc(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n1CC ZINC000005717863 560844552 /nfs/dbraw/zinc/84/45/52/560844552.db2.gz SIHDWNBWWKYRIZ-UHFFFAOYSA-N 0 0 422.576 3.153 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000103978728 560846261 /nfs/dbraw/zinc/84/62/61/560846261.db2.gz SSNFDKZKDXNKEH-YDJIHCHBSA-N 0 0 411.454 3.167 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 ZINC000104187829 560849321 /nfs/dbraw/zinc/84/93/21/560849321.db2.gz KZVHMRHUBYYIIT-NHFXJNLRSA-N 0 0 402.454 3.099 50 30 HGEARN C=CCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1 ZINC000012136380 560889470 /nfs/dbraw/zinc/88/94/70/560889470.db2.gz FLHDOXGMSXVPEF-UHFFFAOYSA-N 0 0 405.955 3.301 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)CC(=O)N2 ZINC000046074484 568426736 /nfs/dbraw/zinc/42/67/36/568426736.db2.gz LTTMNODSYQWGCM-NSHDSACASA-N 0 0 404.879 3.074 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)cc2)NCc2cccnc2)c1 ZINC000046127958 568428936 /nfs/dbraw/zinc/42/89/36/568428936.db2.gz YAORQMUDVHJOPS-UHFFFAOYSA-N 0 0 406.417 3.405 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NCc1cccnc1 ZINC000046127901 568428941 /nfs/dbraw/zinc/42/89/41/568428941.db2.gz XTUFPCBGPJWXQH-UHFFFAOYSA-N 0 0 417.469 3.447 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@@H]1CCCO1 ZINC000046131083 568429294 /nfs/dbraw/zinc/42/92/94/568429294.db2.gz SZUWEUSEYWRFEO-SFHVURJKSA-N 0 0 424.501 3.339 50 30 HGEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2C)cc1 ZINC000046134644 568429970 /nfs/dbraw/zinc/42/99/70/568429970.db2.gz WHAFAZAYZIDAPT-UHFFFAOYSA-N 0 0 408.546 3.396 50 30 HGEARN Cc1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCCN2CCOCC2)c1C ZINC000046134623 568429987 /nfs/dbraw/zinc/42/99/87/568429987.db2.gz GIRMZGNTFHCEOP-UHFFFAOYSA-N 0 0 416.472 3.112 50 30 HGEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(OC)cc(OC)c2)c1 ZINC000046132494 568430186 /nfs/dbraw/zinc/43/01/86/568430186.db2.gz UZSVDDFTTNOGPV-GOSISDBHSA-N 0 0 413.474 3.089 50 30 HGEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(OC)c(OC)c2)c1 ZINC000046132387 568430222 /nfs/dbraw/zinc/43/02/22/568430222.db2.gz LRCVVZDHVWAHSQ-SFHVURJKSA-N 0 0 413.474 3.089 50 30 HGEARN COc1cc(NC(=NC(=O)c2cccc(F)c2)NC[C@H]2CCCO2)cc(OC)c1 ZINC000046132469 568430226 /nfs/dbraw/zinc/43/02/26/568430226.db2.gz KNPQXSDLOJNIOF-QGZVFWFLSA-N 0 0 401.438 3.220 50 30 HGEARN COCc1cc(C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1C#N ZINC000000810880 568491507 /nfs/dbraw/zinc/49/15/07/568491507.db2.gz IPQKJMZRVIMVCQ-UHFFFAOYSA-N 0 0 413.783 3.486 50 30 HGEARN C=CCOc1ccc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1Cl ZINC000095445313 568611881 /nfs/dbraw/zinc/61/18/81/568611881.db2.gz AYNZMBUXLFJFJE-HOTGVXAUSA-N 0 0 418.925 3.349 50 30 HGEARN Cc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+](CCCC3(C#N)CCOCC3)C2)cc1 ZINC000225627798 568658302 /nfs/dbraw/zinc/65/83/02/568658302.db2.gz JWWCTVGGBJGLQW-HXUWFJFHSA-N 0 0 419.591 3.086 50 30 HGEARN Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@H+](CCCC3(C#N)CCOCC3)C2)cc1 ZINC000225627831 568658383 /nfs/dbraw/zinc/65/83/83/568658383.db2.gz JWWCTVGGBJGLQW-FQEVSTJZSA-N 0 0 419.591 3.086 50 30 HGEARN CCCCCCCn1c(CN2CCCC[C@@H]2CC)nc2c1c(=O)n(C)c(=O)n2C ZINC000096019731 568685720 /nfs/dbraw/zinc/68/57/20/568685720.db2.gz UBYVFNKEAOGKED-KRWDZBQOSA-N 0 0 403.571 3.169 50 30 HGEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)o2)cc1 ZINC000021523615 568708148 /nfs/dbraw/zinc/70/81/48/568708148.db2.gz GEZUNGAJERTACK-UHFFFAOYSA-N 0 0 408.458 3.438 50 30 HGEARN COc1cc([C@H]2Nc3nonc3N=C3CC(C)(C)CC(=O)C32)cc(OC)c1OC ZINC000012407575 568711720 /nfs/dbraw/zinc/71/17/20/568711720.db2.gz FWVONBJWWRKNIY-MRXNPFEDSA-N 0 0 400.435 3.317 50 30 HGEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3cccc(C)c3)CC2)o1 ZINC000012418477 568719074 /nfs/dbraw/zinc/71/90/74/568719074.db2.gz ZUQPGLCTWBMDAZ-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2cccc3ccccc32)c1=O ZINC000034694996 568735007 /nfs/dbraw/zinc/73/50/07/568735007.db2.gz UQXJVBZDLPIBBA-UHFFFAOYSA-N 0 0 421.460 3.442 50 30 HGEARN N#Cc1ccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccccc2)cc1 ZINC000034694739 568735022 /nfs/dbraw/zinc/73/50/22/568735022.db2.gz HRGDKZWLYBFSBJ-UHFFFAOYSA-N 0 0 411.465 3.384 50 30 HGEARN Cc1ccc(S(=O)(=O)N2C3=C(C(=O)c4ccccc4C3=O)N3C=C(C)C=C[C@H]32)cc1 ZINC000096343665 568737162 /nfs/dbraw/zinc/73/71/62/568737162.db2.gz XOEDTYIFYRLVAC-LJQANCHMSA-N 0 0 418.474 3.392 50 30 HGEARN C=CCNC(=O)NC(=O)CN(C)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000018939295 568742838 /nfs/dbraw/zinc/74/28/38/568742838.db2.gz HQJHFKUXVAYYKE-UHFFFAOYSA-N 0 0 406.280 3.153 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1OCCC)CC(=O)N2 ZINC000086057973 568753984 /nfs/dbraw/zinc/75/39/84/568753984.db2.gz ULGGZHLPOHHBOA-ZDUSSCGKSA-N 0 0 401.488 3.320 50 30 HGEARN C[C@@]1(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)CC1(Cl)Cl ZINC000025168120 568757028 /nfs/dbraw/zinc/75/70/28/568757028.db2.gz XEPQYBFQOZLXST-KRWDZBQOSA-N 0 0 410.280 3.098 50 30 HGEARN N#Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1 ZINC000025523844 568772715 /nfs/dbraw/zinc/77/27/15/568772715.db2.gz VJJFOAMNYFAVOE-UHFFFAOYSA-N 0 0 421.265 3.212 50 30 HGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002487301 568775184 /nfs/dbraw/zinc/77/51/84/568775184.db2.gz HTDIBVVLGLSWGB-SJCJKPOMSA-N 0 0 402.472 3.082 50 30 HGEARN C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002487007 568775205 /nfs/dbraw/zinc/77/52/05/568775205.db2.gz GZBGQJKVSXWYIW-IBGZPJMESA-N 0 0 416.499 3.091 50 30 HGEARN N#Cc1c(Br)cccc1S(=O)(=O)NC[C@H]1CCN(c2ccccc2)C1 ZINC000225834590 568782893 /nfs/dbraw/zinc/78/28/93/568782893.db2.gz XILYMRJUBYCOTH-CQSZACIVSA-N 0 0 420.332 3.126 50 30 HGEARN Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000002631498 568790953 /nfs/dbraw/zinc/79/09/53/568790953.db2.gz CEHXKRFGTWJVPW-UHFFFAOYSA-N 0 0 419.462 3.161 50 30 aggregator HGEARN O=C(On1c(=O)c2ccccc2nc1-c1ccccc1F)c1ccccc1[N+](=O)[O-] ZINC000005948637 568831667 /nfs/dbraw/zinc/83/16/67/568831667.db2.gz HLQXLIOKYGRHIA-UHFFFAOYSA-N 0 0 405.341 3.380 50 30 HGEARN N#C[C@@H](C(=O)c1nc(N2CCCCCC2)ncc1Cl)c1nc2ccccc2c(=O)[nH]1 ZINC000003186620 568860474 /nfs/dbraw/zinc/86/04/74/568860474.db2.gz NBBSFKUHAOBBHM-AWEZNQCLSA-N 0 0 422.876 3.237 50 30 HGEARN COC(=O)c1ccc(Cl)cc1NC=C(C#N)S(=O)(=O)c1ccc(OC)cc1 ZINC000334157930 568862710 /nfs/dbraw/zinc/86/27/10/568862710.db2.gz QEOQVCOGUCGNTB-UHFFFAOYSA-N 0 0 406.847 3.350 50 30 HGEARN N#Cc1ccc(COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000003224207 568863836 /nfs/dbraw/zinc/86/38/36/568863836.db2.gz OHNBFGYYYWCJKX-UHFFFAOYSA-N 0 0 412.511 3.409 50 30 HGEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CCC3 ZINC000003267061 568870028 /nfs/dbraw/zinc/87/00/28/568870028.db2.gz NLXUDIHLYRYJDL-UHFFFAOYSA-N 0 0 403.573 3.483 50 30 HGEARN C=CCNC(=O)c1c(N)n(CCc2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000003322003 568880635 /nfs/dbraw/zinc/88/06/35/568880635.db2.gz GSQWUGJODWCRNP-UHFFFAOYSA-N 0 0 401.470 3.334 50 30 HGEARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(C)cc2)C1=O ZINC000003335437 568882854 /nfs/dbraw/zinc/88/28/54/568882854.db2.gz NDSCZZUJIURSGO-QHCPKHFHSA-N 0 0 404.470 3.099 50 30 HGEARN CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccc(OC)c1 ZINC000058161190 568894368 /nfs/dbraw/zinc/89/43/68/568894368.db2.gz MEFBJAHIOPLSIQ-GOSISDBHSA-N 0 0 422.890 3.193 50 30 HGEARN N#Cc1ccc(CN2CCN(C(=O)c3cc(Br)cnc3Cl)CC2)cc1 ZINC000058168934 568895699 /nfs/dbraw/zinc/89/56/99/568895699.db2.gz ZEINJKBCMXUOET-UHFFFAOYSA-N 0 0 419.710 3.327 50 30 HGEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O ZINC000003436104 568902765 /nfs/dbraw/zinc/90/27/65/568902765.db2.gz GTRMMBFPOBHGTK-INIZCTEOSA-N 0 0 415.858 3.196 50 30 HGEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1 ZINC000004148404 568916712 /nfs/dbraw/zinc/91/67/12/568916712.db2.gz JWLSCWOLRSQPEN-PZJWPPBQSA-N 0 0 413.495 3.377 50 30 HGEARN COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000001413210 568933297 /nfs/dbraw/zinc/93/32/97/568933297.db2.gz MLACUOPCPKGEAQ-DYESRHJHSA-N 0 0 411.429 3.457 50 30 HGEARN CCOc1ccc(N(CCC#N)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1 ZINC000084808016 568960660 /nfs/dbraw/zinc/96/06/60/568960660.db2.gz GDWGJYFPVFWFLB-BJLQDIEVSA-N 0 0 416.547 3.058 50 30 HGEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000004738784 568964034 /nfs/dbraw/zinc/96/40/34/568964034.db2.gz BULHDCYOGCEZNM-FQEVSTJZSA-N 0 0 423.469 3.446 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000085412731 568986389 /nfs/dbraw/zinc/98/63/89/568986389.db2.gz UNIGKIFDNFRPDE-SCLBCKFNSA-N 0 0 413.451 3.234 50 30 HGEARN C=CCN1C(=O)[C@@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000012447621 568995203 /nfs/dbraw/zinc/99/52/03/568995203.db2.gz JAWLGPNTMAOTRP-HXUWFJFHSA-N 0 0 401.388 3.458 50 30 HGEARN C=CCN(C(=O)Cn1c(C)csc1=O)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000012987177 568997580 /nfs/dbraw/zinc/99/75/80/568997580.db2.gz JFRMSJNRMKVJKC-UHFFFAOYSA-N 0 0 416.484 3.469 50 30 HGEARN C=C1[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000013303195 568999074 /nfs/dbraw/zinc/99/90/74/568999074.db2.gz NRMLPJXDEJBKJE-HDICACEKSA-N 0 0 410.386 3.499 50 30 HGEARN C=CCn1c2ccc(C(F)(F)F)cc2nc(CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1=O ZINC000013607650 569000277 /nfs/dbraw/zinc/00/02/77/569000277.db2.gz ZRSRDPBWMBXEKB-OKILXGFUSA-N 0 0 423.435 3.170 50 30 HGEARN N#Cc1cccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc54)cc3c2=O)c1 ZINC000067208621 569003615 /nfs/dbraw/zinc/00/36/15/569003615.db2.gz PGIMLUOLYFSVDQ-UHFFFAOYSA-N 0 0 420.432 3.222 50 30 HGEARN C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(CC=C)C3=O)c2C)cc1 ZINC000002175500 569006980 /nfs/dbraw/zinc/00/69/80/569006980.db2.gz QHXGIHBLTRCVHH-XSFVSMFZSA-N 0 0 421.522 3.472 50 30 HGEARN C=CCn1c(SCC(=O)N(C)Cc2cc(OC)c(OC)cc2C)nnc1C1CC1 ZINC000012862044 569011731 /nfs/dbraw/zinc/01/17/31/569011731.db2.gz HCRFVUPOODLOOE-UHFFFAOYSA-N 0 0 416.547 3.418 50 30 HGEARN C=CCN(C(=O)/C=C/c1cnn(C)c1)c1nc(C(F)(F)F)c(C(=O)OCC)s1 ZINC000017089788 569016974 /nfs/dbraw/zinc/01/69/74/569016974.db2.gz VSGIIIHHPGAOGZ-VOTSOKGWSA-N 0 0 414.409 3.305 50 30 HGEARN C=CCN(C(=O)C1CCN(S(=O)(=O)CC)CC1)c1nc(-c2ccccc2)cs1 ZINC000019310344 569017906 /nfs/dbraw/zinc/01/79/06/569017906.db2.gz CBELDDVQUAVEOJ-UHFFFAOYSA-N 0 0 419.572 3.391 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(OC)cc3O)n2)n[nH]c1=S ZINC000012930035 569024136 /nfs/dbraw/zinc/02/41/36/569024136.db2.gz QAVZGVQYSWKUCL-UHFFFAOYSA-N 0 0 403.489 3.140 50 30 HGEARN O=C(NCC#Cc1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000012933551 569025700 /nfs/dbraw/zinc/02/57/00/569025700.db2.gz DBSUYQUTMKMJMQ-UHFFFAOYSA-N 0 0 416.502 3.220 50 30 HGEARN O=C1Sc2ccc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)c3cccc1c23 ZINC000008833980 569030461 /nfs/dbraw/zinc/03/04/61/569030461.db2.gz XKFHDXKUKKUBAL-UHFFFAOYSA-N 0 0 411.416 3.002 50 30 HGEARN CSCc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000012981940 569047245 /nfs/dbraw/zinc/04/72/45/569047245.db2.gz ULHUGQNISPOHSM-UHFFFAOYSA-N 0 0 403.529 3.273 50 30 HGEARN CN(CC(=O)Nc1ccc2c(c1)-c1ccccc1C2)S(=O)(=O)c1ccccc1C#N ZINC000013007732 569049855 /nfs/dbraw/zinc/04/98/55/569049855.db2.gz YKYMGPPCIQNWFJ-UHFFFAOYSA-N 0 0 417.490 3.389 50 30 HGEARN Cn1nc(-c2nc(Cc3ccccc3)no2)c2c1CCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000064566217 569067205 /nfs/dbraw/zinc/06/72/05/569067205.db2.gz XCCZEVIBHGKFHC-UHFFFAOYSA-N 0 0 424.464 3.131 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000004756200 569071499 /nfs/dbraw/zinc/07/14/99/569071499.db2.gz VYRHJYIGFHRVQI-NRFANRHFSA-N 0 0 424.472 3.045 50 30 HGEARN CCCCN1C(=O)c2ccc(C(=O)[C@H](C#N)c3nc4ccccc4n3C)cc2C1=O ZINC000006647907 569080740 /nfs/dbraw/zinc/08/07/40/569080740.db2.gz LFGZIRAUNUHRAS-KRWDZBQOSA-N 0 0 400.438 3.459 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000006659445 569083718 /nfs/dbraw/zinc/08/37/18/569083718.db2.gz ZUXJUTYZEGQEER-ZEYQEJGOSA-N 0 0 406.573 3.254 50 30 HGEARN COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006660084 569084126 /nfs/dbraw/zinc/08/41/26/569084126.db2.gz SXXIFJQOWDEYGW-MYLWSRITSA-N 0 0 422.572 3.267 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000006691042 569091369 /nfs/dbraw/zinc/09/13/69/569091369.db2.gz XKACYNJHTFMNRF-ACJLOTCBSA-N 0 0 415.467 3.220 50 30 HGEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)c1 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C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)N[C@H](C)c2ccccc2)c1=N ZINC000100627522 519272646 /nfs/dbraw/zinc/27/26/46/519272646.db2.gz MSNYKNAWXSBMNC-MRXNPFEDSA-N 0 0 413.481 3.114 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 ZINC000033936484 520212401 /nfs/dbraw/zinc/21/24/01/520212401.db2.gz HMMWGANUGLDPOE-PZDGAKPMSA-N 0 0 403.500 3.314 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000033936353 520502904 /nfs/dbraw/zinc/50/29/04/520502904.db2.gz YGGBAFNELBVTAM-XNAIMREJSA-N 0 0 401.434 3.002 50 30 HGEARN CCOc1cc(/C=C\C(=O)c2ccc(C#N)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000033469747 520637565 /nfs/dbraw/zinc/63/75/65/520637565.db2.gz BUQVJDKJNVGHBT-UITAMQMPSA-N 0 0 420.465 3.091 50 30 HGEARN CCOc1cc(/C=N\NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC(C)C ZINC000032577086 520647308 /nfs/dbraw/zinc/64/73/08/520647308.db2.gz RQZDGSRTHKACCH-BKUYFWCQSA-N 0 0 422.503 3.202 50 30 HGEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccs1 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YWZMCZWSMRZVPT-SFHVURJKSA-N 0 0 401.459 3.186 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019300851 522879003 /nfs/dbraw/zinc/87/90/03/522879003.db2.gz VKIIWNUKHQPRCD-GOSISDBHSA-N 0 0 414.414 3.101 50 30 HGEARN COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000000632658 522953472 /nfs/dbraw/zinc/95/34/72/522953472.db2.gz IWCNGSLXDYOUAQ-FQEVSTJZSA-N 0 0 420.421 3.476 50 30 HGEARN CN1C/C(=C\c2ccc3c(c2)OCCO3)C(=O)/C(=C\c2ccc3c(c2)OCCO3)C1 ZINC000021548818 523738695 /nfs/dbraw/zinc/73/86/95/523738695.db2.gz MSASXWIULNKTSS-OMYAATJGSA-N 0 0 405.450 3.211 50 30 HGEARN COc1ccc(CC/N=C2\NN=C(c3ccc4c(c3)OCCO4)CS2)cc1OC ZINC000021323506 523914231 /nfs/dbraw/zinc/91/42/31/523914231.db2.gz VSZHCMITAKTQBC-UHFFFAOYSA-N 0 0 413.499 3.114 50 30 HGEARN Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1 ZINC000024609071 524632399 /nfs/dbraw/zinc/63/23/99/524632399.db2.gz QNWNYOMVYMVKBZ-UHFFFAOYSA-N 0 0 411.527 3.242 50 30 HGEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC#Cc3ccccc3)cc2)C1 ZINC000032899024 524887132 /nfs/dbraw/zinc/88/71/32/524887132.db2.gz MXJKXKSXCYUGNY-OALUTQOASA-N 0 0 410.539 3.135 50 30 HGEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C(C)C)c3C#N)C2=O)cc1 ZINC000019889660 524922127 /nfs/dbraw/zinc/92/21/27/524922127.db2.gz XPOAVAUFWSNMKQ-INIZCTEOSA-N 0 0 405.483 3.263 50 30 HGEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCC(N)=O ZINC000253500203 525349922 /nfs/dbraw/zinc/34/99/22/525349922.db2.gz ZKNXKMBLZGFNHY-FVOHPSJWSA-N 0 0 419.587 3.037 50 30 biogenic HGEARN COc1ccc([C@H]2[C@@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1OC ZINC000095475360 525432953 /nfs/dbraw/zinc/43/29/53/525432953.db2.gz ZYCXYVKTOFMMFW-ROUUACIJSA-N 0 0 407.430 3.021 50 30 HGEARN Cc1c(C(=O)Nc2n[nH]c(-c3ccccn3)n2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000053526660 525514869 /nfs/dbraw/zinc/51/48/69/525514869.db2.gz PIFYCHRQHFUHJV-UHFFFAOYSA-N 0 0 414.351 3.411 50 30 HGEARN CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1ccccc1 ZINC000032898998 525593134 /nfs/dbraw/zinc/59/31/34/525593134.db2.gz QQAFNPWFDZLJKG-IBGZPJMESA-N 0 0 400.931 3.359 50 30 HGEARN C[C@H](OC(=O)c1cncc(Br)c1)C(=O)N(CCC#N)c1ccccc1 ZINC000021678373 525894966 /nfs/dbraw/zinc/89/49/66/525894966.db2.gz JHWPKVJIYYQHPV-ZDUSSCGKSA-N 0 0 402.248 3.336 50 30 HGEARN C[C@@H](C#C[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000043191269 526235249 /nfs/dbraw/zinc/23/52/49/526235249.db2.gz FHBYTNCFNYFUMS-KBPBESRZSA-N 0 0 412.354 3.297 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000017886143 526400943 /nfs/dbraw/zinc/40/09/43/526400943.db2.gz NGYNSDGITACPQQ-XZHYIPMRSA-N 0 0 410.536 3.398 50 30 HGEARN N#Cc1ccc(N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)CC2)nc1 ZINC000032882917 526641313 /nfs/dbraw/zinc/64/13/13/526641313.db2.gz KDDUZUVPZYLAFF-IBGZPJMESA-N 0 0 414.513 3.452 50 30 HGEARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C#N)C1CCCCC1 ZINC000072313192 527200205 /nfs/dbraw/zinc/20/02/05/527200205.db2.gz RMURJCSFGMXNGQ-OAHLLOKOSA-N 0 0 408.428 3.281 50 30 HGEARN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000009187835 527220795 /nfs/dbraw/zinc/22/07/95/527220795.db2.gz VQZYGBVZSORACW-WFJJUKAGSA-N 0 0 420.943 3.184 50 30 HGEARN O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1nc[nH]n1 ZINC000033302062 527472727 /nfs/dbraw/zinc/47/27/27/527472727.db2.gz QIHMNRVVGFQXCL-UHFFFAOYSA-N 0 0 402.436 3.085 50 30 HGEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C)c1 ZINC000032972441 527627218 /nfs/dbraw/zinc/62/72/18/527627218.db2.gz BWIHUASVQVVYBH-UHFFFAOYSA-N 0 0 419.485 3.472 50 30 HGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000716760 557068051 /nfs/dbraw/zinc/06/80/51/557068051.db2.gz FEDFBSILRHRBCN-KRWDZBQOSA-N 0 0 401.459 3.194 50 30 HGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000001168044 557222521 /nfs/dbraw/zinc/22/25/21/557222521.db2.gz RSBMGKIXOCWGII-HNNXBMFYSA-N 0 0 418.203 3.241 50 30 HGEARN COc1ccc(OC)c(/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S2)c1 ZINC000001261208 557252188 /nfs/dbraw/zinc/25/21/88/557252188.db2.gz PNEYNDDAJINSKS-MRXNPFEDSA-N 0 0 403.435 3.091 50 30 HGEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002246016 557330781 /nfs/dbraw/zinc/33/07/81/557330781.db2.gz ILMOUSXMJXVJFN-RWPZCVJISA-N 0 0 421.464 3.374 50 30 HGEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc21 ZINC000002249436 557331111 /nfs/dbraw/zinc/33/11/11/557331111.db2.gz REORDDBMFJHGHE-VULFUBBASA-N 0 0 416.485 3.124 50 30 HGEARN O=S1(=O)OC[C@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000002517047 557354032 /nfs/dbraw/zinc/35/40/32/557354032.db2.gz AAPVQEMYVNZIOO-GXZSMAFLSA-N 0 0 422.928 3.356 50 30 HGEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OCC)c1 ZINC000002531652 557354955 /nfs/dbraw/zinc/35/49/55/557354955.db2.gz YCNWMDFMTSNFMR-LPYMAVHISA-N 0 0 401.488 3.131 50 30 HGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000002896768 557424362 /nfs/dbraw/zinc/42/43/62/557424362.db2.gz UOYQQMZLVACTFM-IBGZPJMESA-N 0 0 413.470 3.410 50 30 HGEARN COc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)c(OC)c1 ZINC000004474091 557557049 /nfs/dbraw/zinc/55/70/49/557557049.db2.gz ARVTWUZVPOIKIG-WSDLNYQXSA-N 0 0 411.441 3.284 50 30 HGEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004476364 557557181 /nfs/dbraw/zinc/55/71/81/557557181.db2.gz JVWDJOHHCFKQSM-KRWDZBQOSA-N 0 0 413.470 3.352 50 30 HGEARN COc1cccc2cccc([C@@H]3c4c(=O)[nH]c(=O)[nH]c4NC4=C3C(=O)CC(C)(C)C4)c21 ZINC000004487897 557558994 /nfs/dbraw/zinc/55/89/94/557558994.db2.gz ZGPBOMVOZWSUNR-SFHVURJKSA-N 0 0 417.465 3.426 50 30 HGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000004663927 557578048 /nfs/dbraw/zinc/57/80/48/557578048.db2.gz JNAQUHDHRUUENX-NRFANRHFSA-N 0 0 423.465 3.259 50 30 biogenic HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000005062170 557632979 /nfs/dbraw/zinc/63/29/79/557632979.db2.gz FESXLAMBOWOHDG-QGZVFWFLSA-N 0 0 416.817 3.209 50 30 HGEARN O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000005944590 557681790 /nfs/dbraw/zinc/68/17/90/557681790.db2.gz XNIZJBQHOGGZRN-XDHOZWIPSA-N 0 0 409.851 3.020 50 30 HGEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1C ZINC000002439198 557711665 /nfs/dbraw/zinc/71/16/65/557711665.db2.gz RSKHOWSJOYRMMZ-HXUWFJFHSA-N 0 0 422.510 3.122 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000006786088 557721186 /nfs/dbraw/zinc/72/11/86/557721186.db2.gz CJXIOBHFDUSUOE-FQEVSTJZSA-N 0 0 411.454 3.319 50 30 HGEARN N=C(Cc1nc2cccnc2n1C1CC1)NOC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000008648384 557798394 /nfs/dbraw/zinc/79/83/94/557798394.db2.gz ZTRHHDUPBPMVOA-UHFFFAOYSA-N 0 0 419.363 3.337 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000008996641 557818108 /nfs/dbraw/zinc/81/81/08/557818108.db2.gz LGFIEFJYEBLOAS-KRWDZBQOSA-N 0 0 403.456 3.077 50 30 HGEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009358797 557839174 /nfs/dbraw/zinc/83/91/74/557839174.db2.gz QMXKNJVQALYNTO-IBGZPJMESA-N 0 0 413.470 3.164 50 30 HGEARN CCc1cc(CNC(=O)c2ccc(OC3CCN(C(C)=O)CC3)c(OC)c2)on1 ZINC000011707543 558270836 /nfs/dbraw/zinc/27/08/36/558270836.db2.gz WJMONCYVKNYAFI-UHFFFAOYSA-N 0 0 401.463 3.140 50 30 HGEARN CCOC(=O)[C@@H]1CCCN(CN2c3ccccc3C(=NNc3ccccc3F)C2=O)C1 ZINC000019932330 558310657 /nfs/dbraw/zinc/31/06/57/558310657.db2.gz FEYBHDULQGPXKO-WTFZZRLTSA-N 0 0 424.476 3.221 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000020029047 558323354 /nfs/dbraw/zinc/32/33/54/558323354.db2.gz SSZPPJHOBCENFV-WILYLXEWSA-N 0 0 415.461 3.392 50 30 HGEARN CC1(C)CC(=O)C=C(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)O1 ZINC000012301517 558371298 /nfs/dbraw/zinc/37/12/98/558371298.db2.gz RXEOTUQRXZHADC-QGZVFWFLSA-N 0 0 401.413 3.296 50 30 HGEARN c1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc2c1OCO2 ZINC000004402099 558499199 /nfs/dbraw/zinc/49/91/99/558499199.db2.gz BZVQKLFKXAARIV-HYARGMPZSA-N 0 0 409.494 3.027 50 30 HGEARN N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(OC(F)(F)F)c2)c1 ZINC000013017010 558504178 /nfs/dbraw/zinc/50/41/78/558504178.db2.gz YRVFIWSZDFKWFB-UHFFFAOYSA-N 0 0 413.377 3.029 50 30 HGEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1 ZINC000013130682 558520140 /nfs/dbraw/zinc/52/01/40/558520140.db2.gz HBTDLCZJPWLLPC-INIZCTEOSA-N 0 0 402.244 3.020 50 30 HGEARN CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1 ZINC000013133539 558520525 /nfs/dbraw/zinc/52/05/25/558520525.db2.gz FVQMMGWMRJWVKW-SRZZPIQSSA-N 0 0 407.264 3.351 50 30 HGEARN CCN(CC)C(=O)COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1 ZINC000004426092 558544027 /nfs/dbraw/zinc/54/40/27/558544027.db2.gz PFKRIIUZJBJNCT-OAQYLSRUSA-N 0 0 423.517 3.183 50 30 HGEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)O1 ZINC000013594293 558546662 /nfs/dbraw/zinc/54/66/62/558546662.db2.gz MBQKLYHMXALUBD-MRXNPFEDSA-N 0 0 416.493 3.113 50 30 HGEARN CCc1ccc(OCC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000013957755 558607958 /nfs/dbraw/zinc/60/79/58/558607958.db2.gz CTVGHBYKZJCOPS-UHFFFAOYSA-N 0 0 422.235 3.162 50 30 HGEARN C=CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1cccc(C)c1 ZINC000004512486 558627699 /nfs/dbraw/zinc/62/76/99/558627699.db2.gz VUAZDWNEHYCKGG-HYARGMPZSA-N 0 0 414.487 3.345 50 30 HGEARN C#Cc1cccc(NC(=O)CNC(=O)Nc2nnc(Cc3cccc(F)c3)s2)c1 ZINC000072271355 558674925 /nfs/dbraw/zinc/67/49/25/558674925.db2.gz YPRRNLDQESFCLM-UHFFFAOYSA-N 0 0 409.446 3.010 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000015894484 558761273 /nfs/dbraw/zinc/76/12/73/558761273.db2.gz NGYNSDGITACPQQ-WFJJUKAGSA-N 0 0 410.536 3.398 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1 ZINC000016741404 558803591 /nfs/dbraw/zinc/80/35/91/558803591.db2.gz XKJSFTUIYWIZTL-FQEVSTJZSA-N 0 0 411.429 3.351 50 30 HGEARN CC[C@@H]1SC(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)=NC1=O ZINC000017014882 558811660 /nfs/dbraw/zinc/81/16/60/558811660.db2.gz IKLWPGJDFHEZAK-SJORKVTESA-N 0 0 421.478 3.258 50 30 HGEARN O=[N+]([O-])c1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccccc3)o2)cc1 ZINC000017082156 558814175 /nfs/dbraw/zinc/81/41/75/558814175.db2.gz GLSOZNGKOPCLTF-UNOMPAQXSA-N 0 0 401.400 3.079 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018030657 558829742 /nfs/dbraw/zinc/82/97/42/558829742.db2.gz WRKZAZVWAIIFGB-MJGOQNOKSA-N 0 0 408.410 3.352 50 30 HGEARN Cc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1Cl ZINC000018324723 558835661 /nfs/dbraw/zinc/83/56/61/558835661.db2.gz RKGGHZMIUJGQOJ-HNNXBMFYSA-N 0 0 405.841 3.200 50 30 biogenic HGEARN N#Cc1ccc(OCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)c(Cl)c1 ZINC000011157771 558894674 /nfs/dbraw/zinc/89/46/74/558894674.db2.gz FMKMIFYBTDVDML-UHFFFAOYSA-N 0 0 400.790 3.225 50 30 HGEARN NC(=NOCC(=O)NCc1cccc(Cl)c1)c1cccnc1Oc1ccccc1 ZINC000058014619 558895302 /nfs/dbraw/zinc/89/53/02/558895302.db2.gz FVXJTBNEGUORFX-UHFFFAOYSA-N 0 0 410.861 3.481 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)c1 ZINC000033169435 558902746 /nfs/dbraw/zinc/90/27/46/558902746.db2.gz FTAYDBIDNSQRHM-UHFFFAOYSA-N 0 0 412.446 3.316 50 30 HGEARN C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000004694596 558905401 /nfs/dbraw/zinc/90/54/01/558905401.db2.gz QDVRFINZJOWKOW-UHFFFAOYSA-N 0 0 413.326 3.487 50 30 HGEARN C[C@H](Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1 ZINC000023039752 558992817 /nfs/dbraw/zinc/99/28/17/558992817.db2.gz NUERQPNXHVDKLZ-INIZCTEOSA-N 0 0 412.515 3.172 50 30 HGEARN COc1ccc(CCNC(=O)Nc2cc(C#N)c(Br)cn2)cc1OC ZINC000097164573 558998450 /nfs/dbraw/zinc/99/84/50/558998450.db2.gz LAESCAAQIPTHIB-UHFFFAOYSA-N 0 0 405.252 3.097 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(C)c2)cc1 ZINC000100130755 559130225 /nfs/dbraw/zinc/13/02/25/559130225.db2.gz SHFIBXQYAPCSHR-VQIMIIECSA-N 0 0 404.466 3.479 50 30 HGEARN O=C1c2ccccc2C(=O)C(N2CCOCC2)=C1Nc1ccc(Br)cc1 ZINC000100646195 559137344 /nfs/dbraw/zinc/13/73/44/559137344.db2.gz RUPMNCMLQJSHLQ-UHFFFAOYSA-N 0 0 413.271 3.484 50 30 HGEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2ncnc3c2cnn3C)c1C#N ZINC000011685938 559177109 /nfs/dbraw/zinc/17/71/09/559177109.db2.gz MVZAWIQZKAMCPV-UHFFFAOYSA-N 0 0 409.519 3.499 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2/N=C/c2cccc(Br)c2)n(C)c1=O ZINC000100261941 559190839 /nfs/dbraw/zinc/19/08/39/559190839.db2.gz ICJYYASDJXPLAH-CIAFOILYSA-N 0 0 414.259 3.389 50 30 HGEARN COC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C=CNc1ccc(OC)cc1 ZINC000100281737 559192298 /nfs/dbraw/zinc/19/22/98/559192298.db2.gz HPJYSSPTEPBDOR-VAWYXSNFSA-N 0 0 420.400 3.121 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O ZINC000100297631 559193168 /nfs/dbraw/zinc/19/31/68/559193168.db2.gz NWHLOWYQLORDAA-YDJIHCHBSA-N 0 0 402.406 3.422 50 30 HGEARN O=C(CN1C(=O)C(=NNc2ccccc2[N+](=O)[O-])c2ccccc21)Nc1ccccc1 ZINC000100488469 559209295 /nfs/dbraw/zinc/20/92/95/559209295.db2.gz JUAITDKZADISMS-NJNXFGOHSA-N 0 0 415.409 3.396 50 30 HGEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000004948263 559213889 /nfs/dbraw/zinc/21/38/89/559213889.db2.gz IYCVOIPFENWZFJ-ZDUSSCGKSA-N 0 0 405.376 3.283 50 30 HGEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(OC(F)(F)F)cc1 ZINC000005020273 559229108 /nfs/dbraw/zinc/22/91/08/559229108.db2.gz FKYFZXGUFAACNR-LFIBNONCSA-N 0 0 410.355 3.495 50 30 HGEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@]12COCO2 ZINC000409414569 559250027 /nfs/dbraw/zinc/25/00/27/559250027.db2.gz XFMPZUDTDPMMJQ-KWOCODJBSA-N 0 0 402.487 3.141 50 30 HGEARN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000011907350 559266845 /nfs/dbraw/zinc/26/68/45/559266845.db2.gz KCXSPPRGQFLJFE-LMKXMRAZSA-N 0 0 420.478 3.353 50 30 HGEARN C#CC[C@@]1(C(=O)NCc2ccccc2Cn2cccn2)CCCN1C(=O)OC(C)(C)C ZINC000225470851 559272003 /nfs/dbraw/zinc/27/20/03/559272003.db2.gz BMZRLBSQYMWHRC-DEOSSOPVSA-N 0 0 422.529 3.341 50 30 HGEARN COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@]24CCC(=O)O4)[C@H]13 ZINC000015657738 560230384 /nfs/dbraw/zinc/23/03/84/560230384.db2.gz JUKPWJGBANNWMW-LHLFPRHESA-N 0 0 414.498 3.125 50 30 in-vitro HGEARN COc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005244500 560550122 /nfs/dbraw/zinc/55/01/22/560550122.db2.gz NKXPPEADFFCRSU-MYLWSRITSA-N 0 0 422.572 3.267 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000005266464 560552690 /nfs/dbraw/zinc/55/26/90/560552690.db2.gz NGBAGDFDUXOZTD-ZPTLURPKSA-N 0 0 420.600 3.297 50 30 HGEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1 ZINC000005302229 560562842 /nfs/dbraw/zinc/56/28/42/560562842.db2.gz WTKVTUYNIDCHIC-UTKZUKDTSA-N 0 0 400.438 3.480 50 30 HGEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2CC(C)C)c1 ZINC000005362501 560571873 /nfs/dbraw/zinc/57/18/73/560571873.db2.gz PAPAOBODRLAILT-UHFFFAOYSA-N 0 0 407.565 3.247 50 30 HGEARN C=CCN1C(=O)C(=O)N(CC(=O)c2c3ccccc3n(CC)c2-c2ccccc2)C1=O ZINC000005362904 560571966 /nfs/dbraw/zinc/57/19/66/560571966.db2.gz UKKIQNYXMUYHNA-UHFFFAOYSA-N 0 0 415.449 3.488 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000005370323 560572852 /nfs/dbraw/zinc/57/28/52/560572852.db2.gz MCEMUTMMEUGTIR-ZJVHTTKQSA-N 0 0 407.344 3.251 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005369924 560572861 /nfs/dbraw/zinc/57/28/61/560572861.db2.gz GDFANZOIQAAIPC-PQKGRCELSA-N 0 0 407.344 3.251 50 30 HGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000003358906 560592924 /nfs/dbraw/zinc/59/29/24/560592924.db2.gz UYMIAQDUZJFUIU-UHFFFAOYSA-N 0 0 420.538 3.023 50 30 HGEARN C=CCNc1sc(S(=O)(=O)CCC)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000017287149 560705781 /nfs/dbraw/zinc/70/57/81/560705781.db2.gz AFWCKZDDKIIBMI-UHFFFAOYSA-N 0 0 420.965 3.411 50 30 HGEARN C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000006381850 560733870 /nfs/dbraw/zinc/73/38/70/560733870.db2.gz SQTAOLGIOIIKBW-ORAYPTAESA-N 0 0 414.889 3.365 50 30 HGEARN CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(C#N)cc1)n2CCOC ZINC000100872396 560760480 /nfs/dbraw/zinc/76/04/80/560760480.db2.gz UDFKRPMHQTXEMN-LNVKXUELSA-N 0 0 409.467 3.139 50 30 HGEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100893760 560762120 /nfs/dbraw/zinc/76/21/20/560762120.db2.gz CBANVRZKPONOLL-VHXPQNKSSA-N 0 0 417.490 3.347 50 30 HGEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000101062535 560768938 /nfs/dbraw/zinc/76/89/38/560768938.db2.gz OBFVVCPTLCHCEH-IDTYTIONSA-N 0 0 417.215 3.409 50 30 HGEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000101062533 560768962 /nfs/dbraw/zinc/76/89/62/560768962.db2.gz OBFVVCPTLCHCEH-DPEHCCBOSA-N 0 0 417.215 3.409 50 30 HGEARN COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000018024221 560771854 /nfs/dbraw/zinc/77/18/54/560771854.db2.gz SXXIFJQOWDEYGW-HTSCIXTASA-N 0 0 422.572 3.267 50 30 HGEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OC ZINC000005673243 560774729 /nfs/dbraw/zinc/77/47/29/560774729.db2.gz XQZSLXXKNBGRBY-WOJGMQOQSA-N 0 0 413.293 3.169 50 30 HGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 ZINC000102507206 560812839 /nfs/dbraw/zinc/81/28/39/560812839.db2.gz MRRYMIIIVVBQDJ-NHFXJNLRSA-N 0 0 402.454 3.099 50 30 HGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102522828 560816024 /nfs/dbraw/zinc/81/60/24/560816024.db2.gz BEOJZHQLNXCYCQ-ILCKISKLSA-N 0 0 414.439 3.257 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102602546 560817735 /nfs/dbraw/zinc/81/77/35/560817735.db2.gz LWQMERIBLJRVOF-XJUSPUEMSA-N 0 0 420.556 3.071 50 30 HGEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccco1 ZINC000102744225 560823816 /nfs/dbraw/zinc/82/38/16/560823816.db2.gz WLFPRBOEGYNOSJ-GHNGSUTGSA-N 0 0 418.877 3.315 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000102799548 560828297 /nfs/dbraw/zinc/82/82/97/560828297.db2.gz IAVZGHGDOCTSOX-UKTJGKINSA-N 0 0 411.429 3.435 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000102891856 560833071 /nfs/dbraw/zinc/83/30/71/560833071.db2.gz ZIQMJNJBOYZGAK-JKMRNHAYSA-N 0 0 411.454 3.370 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102877537 560833422 /nfs/dbraw/zinc/83/34/22/560833422.db2.gz XIQBQOGOVBHGAJ-NHFXJNLRSA-N 0 0 411.454 3.162 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102878287 560833425 /nfs/dbraw/zinc/83/34/25/560833425.db2.gz GVMCAZSOAXIIDD-HVESIFNPSA-N 0 0 416.817 3.316 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102928967 560834727 /nfs/dbraw/zinc/83/47/27/560834727.db2.gz OFGHSPHECQFOHL-MUMUDSPHSA-N 0 0 415.467 3.063 50 30 HGEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104175643 560849163 /nfs/dbraw/zinc/84/91/63/560849163.db2.gz VNXBVZKXKABVLA-LFVOPCPISA-N 0 0 423.494 3.465 50 30 HGEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CSCc2cccs2)cc1 ZINC000104308289 560850311 /nfs/dbraw/zinc/85/03/11/560850311.db2.gz IZDFIQSBJJUACK-JZJYNLBNSA-N 0 0 423.585 3.433 50 30 HGEARN C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(C)cc3)C[C@H]12 ZINC000104916323 560856612 /nfs/dbraw/zinc/85/66/12/560856612.db2.gz KHMLHENAFCXDJD-IFMALSPDSA-N 0 0 406.486 3.073 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1Br ZINC000015887118 560857754 /nfs/dbraw/zinc/85/77/54/560857754.db2.gz BYORUUZKDUXRKG-UHFFFAOYSA-N 0 0 422.304 3.172 50 30 HGEARN N#CCSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NC3CCCCC3)C(=O)N21 ZINC000002967644 560886138 /nfs/dbraw/zinc/88/61/38/560886138.db2.gz KINLSCBFAVEYKE-KRWDZBQOSA-N 0 0 409.515 3.131 50 30 HGEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccccc2)cc(OC)c1OC ZINC000046128960 568429146 /nfs/dbraw/zinc/42/91/46/568429146.db2.gz HBRTXJWTBYICBT-KRWDZBQOSA-N 0 0 413.474 3.089 50 30 HGEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)c(Cl)c1)c1cccc(F)c1 ZINC000046134684 568429975 /nfs/dbraw/zinc/42/99/75/568429975.db2.gz GWEXXYOZUXKISA-UHFFFAOYSA-N 0 0 422.863 3.148 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@@H]2CCCO2)cc1OC ZINC000046132363 568430232 /nfs/dbraw/zinc/43/02/32/568430232.db2.gz MPYWTIKXVWMZCQ-KRWDZBQOSA-N 0 0 401.438 3.220 50 30 HGEARN CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005373513 568443416 /nfs/dbraw/zinc/44/34/16/568443416.db2.gz PMRRWQZGQQSGOI-HFJCDAHVSA-N 0 0 423.604 3.180 50 30 HGEARN COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccc(F)cc2)ncc(C#N)c1=O ZINC000049006186 568444661 /nfs/dbraw/zinc/44/46/61/568444661.db2.gz QKQDIRALYDZUEJ-UHFFFAOYSA-N 0 0 412.808 3.222 50 30 HGEARN N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccccc3Cl)C2=O)c(C#N)c1C1CC1 ZINC000113562800 568452968 /nfs/dbraw/zinc/45/29/68/568452968.db2.gz NFVIJVSVYHGQJF-OAHLLOKOSA-N 0 0 423.885 3.362 50 30 HGEARN N=C(N/N=C/c1ccc(Cl)cc1)S[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000008381176 568498595 /nfs/dbraw/zinc/49/85/95/568498595.db2.gz NPZKNYZRDCHNQK-RSFOSLOZSA-N 0 0 400.891 3.259 50 30 HGEARN C=CCNC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002812894 568511599 /nfs/dbraw/zinc/51/15/99/568511599.db2.gz IQDPYOPYXXCWQS-UHFFFAOYSA-N 0 0 413.326 3.487 50 30 HGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc([N+](=O)[O-])s3)sc2C1 ZINC000012378131 568551173 /nfs/dbraw/zinc/55/11/73/568551173.db2.gz OIIYBMHVEKUNDA-UHFFFAOYSA-N 0 0 406.445 3.356 50 30 HGEARN CCOC(=O)c1ccccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000020112574 568588943 /nfs/dbraw/zinc/58/89/43/568588943.db2.gz WGACVPIUUQZHAZ-SFHVURJKSA-N 0 0 423.465 3.212 50 30 biogenic HGEARN Cc1ccc2[nH]c([C@H]3CCCN(CCS(=O)(=O)c4ccc(C#N)cc4)C3)nc2c1 ZINC000095446862 568612281 /nfs/dbraw/zinc/61/22/81/568612281.db2.gz KBYPNZHONQVQBC-SFHVURJKSA-N 0 0 408.527 3.396 50 30 HGEARN C=CCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000002959597 568612333 /nfs/dbraw/zinc/61/23/33/568612333.db2.gz XRCZIZIKINIJHB-UHFFFAOYSA-N 0 0 408.907 3.155 50 30 HGEARN COc1cccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(OC(F)F)cc3)=N2)c1OC ZINC000020530882 568626850 /nfs/dbraw/zinc/62/68/50/568626850.db2.gz CXKBLVYABQYKKH-AWEZNQCLSA-N 0 0 419.384 3.227 50 30 HGEARN Cc1cc(C(=O)N2CC[C@]3(C2)NCc2ccccc2NC3=NCc2ccccc2)[nH]n1 ZINC000097112385 568714225 /nfs/dbraw/zinc/71/42/25/568714225.db2.gz AFIYAKCAJSOLCS-XMMPIXPASA-N 0 0 414.513 3.117 50 30 HGEARN CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034694271 568734762 /nfs/dbraw/zinc/73/47/62/568734762.db2.gz YYFMUPCCGTVOMR-UHFFFAOYSA-N 0 0 413.481 3.412 50 30 HGEARN CC(C)C(=O)NCCc1csc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 ZINC000096373125 568739712 /nfs/dbraw/zinc/73/97/12/568739712.db2.gz XKANQLWEVDAXDH-GOSISDBHSA-N 0 0 410.543 3.349 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1OCCC)CC(=O)N2 ZINC000086057978 568753997 /nfs/dbraw/zinc/75/39/97/568753997.db2.gz ULGGZHLPOHHBOA-CYBMUJFWSA-N 0 0 401.488 3.320 50 30 HGEARN COc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)cc1Cn1cnc([N+](=O)[O-])n1 ZINC000001064856 568766461 /nfs/dbraw/zinc/76/64/61/568766461.db2.gz NJJFNXIXTARTBP-ZVBGSRNCSA-N 0 0 415.793 3.088 50 30 HGEARN N#Cc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000002653050 568796957 /nfs/dbraw/zinc/79/69/57/568796957.db2.gz BLHRBJJEOJYNIG-UHFFFAOYSA-N 0 0 414.424 3.008 50 30 HGEARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C#N)cc3)C2=O)cc1 ZINC000002657972 568798285 /nfs/dbraw/zinc/79/82/85/568798285.db2.gz GTZDENFUSYPAPM-HSZRJFAPSA-N 0 0 404.470 3.261 50 30 HGEARN CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C#N)cc3)C2=O)cc1 ZINC000002657973 568798388 /nfs/dbraw/zinc/79/83/88/568798388.db2.gz GTZDENFUSYPAPM-QHCPKHFHSA-N 0 0 404.470 3.261 50 30 HGEARN COC(=O)[C@@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]2C(=O)C[C@@]13C ZINC000257348605 568817535 /nfs/dbraw/zinc/81/75/35/568817535.db2.gz HISHZYNDXGKOJS-DMRULUHDSA-N 0 0 404.503 3.060 50 30 HGEARN O=C(Nc1cccnc1)C(=NNc1ccc2c(c1)OCCO2)C(=O)c1ccccc1 ZINC000005813962 568818576 /nfs/dbraw/zinc/81/85/76/568818576.db2.gz ATEFUUZCWXKXME-QOMWVZHYSA-N 0 0 402.410 3.142 50 30 HGEARN C=CCn1c(SCn2nnc3ccccc3c2=O)nc2sc(C)c(C)c2c1=O ZINC000005938951 568830781 /nfs/dbraw/zinc/83/07/81/568830781.db2.gz HAAPAETVBPKVAL-UHFFFAOYSA-N 0 0 411.512 3.116 50 30 HGEARN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc1Br ZINC000002990592 568836376 /nfs/dbraw/zinc/83/63/76/568836376.db2.gz CXVFYMWDTQRPAI-ZROIWOOFSA-N 0 0 424.272 3.061 50 30 HGEARN N#Cc1c(F)cccc1N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000057634781 568856663 /nfs/dbraw/zinc/85/66/63/568856663.db2.gz BYCBESZXXRUNAV-UHFFFAOYSA-N 0 0 406.383 3.477 50 30 HGEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)C1CC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000003627156 568864971 /nfs/dbraw/zinc/86/49/71/568864971.db2.gz SPPSJVMGIBUVNF-NRFANRHFSA-N 0 0 420.431 3.499 50 30 HGEARN CC(=O)C1(C(C)=O)[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)S(=O)(=O)c1ccccc1 ZINC000001402110 568927411 /nfs/dbraw/zinc/92/74/11/568927411.db2.gz LBTXGORFLPCPME-RTBURBONSA-N 0 0 401.871 3.338 50 30 HGEARN C=CCN(C(=O)CCCn1cnc2cc(OC)c(OC)cc2c1=O)c1ccccc1 ZINC000058642393 568928896 /nfs/dbraw/zinc/92/88/96/568928896.db2.gz AGKVCXPRQDNHSG-UHFFFAOYSA-N 0 0 407.470 3.413 50 30 HGEARN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000004028682 568934134 /nfs/dbraw/zinc/93/41/34/568934134.db2.gz XJZDWBGISVLGDS-XUNJKSNWSA-N 0 0 407.677 3.312 50 30 biogenic HGEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1cccc(Br)c1 ZINC000001431729 568940518 /nfs/dbraw/zinc/94/05/18/568940518.db2.gz HNSIDVZMPHDCHW-CYBMUJFWSA-N 0 0 416.275 3.026 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(OC)c1 ZINC000001432344 568941256 /nfs/dbraw/zinc/94/12/56/568941256.db2.gz GAHULNJWPSALHB-YYDVJCTNSA-N 0 0 419.477 3.489 50 30 HGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004182963 568949557 /nfs/dbraw/zinc/94/95/57/568949557.db2.gz USZBQUILTAQKEY-IBGZPJMESA-N 0 0 415.511 3.090 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)CCc3c(C)noc3C)n2)n[nH]c1=S ZINC000012770895 568951678 /nfs/dbraw/zinc/95/16/78/568951678.db2.gz VJIVIDYYXSXUKX-UHFFFAOYSA-N 0 0 404.521 3.350 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(OC)c1 ZINC000014943850 568957592 /nfs/dbraw/zinc/95/75/92/568957592.db2.gz ACYJYGQSIPADMS-XFQAVAEZSA-N 0 0 409.438 3.082 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 ZINC000004419101 568963666 /nfs/dbraw/zinc/96/36/66/568963666.db2.gz IXGLOLDQISFILL-QGZVFWFLSA-N 0 0 421.497 3.381 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccccc2OC)C1=O ZINC000004554840 568963906 /nfs/dbraw/zinc/96/39/06/568963906.db2.gz UUOSRMOIEPWKLT-FQEVSTJZSA-N 0 0 416.271 3.451 50 30 HGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc21 ZINC000004305268 568977036 /nfs/dbraw/zinc/97/70/36/568977036.db2.gz XOSJHLVHTBPIRO-FQEVSTJZSA-N 0 0 400.438 3.010 50 30 HGEARN COc1cc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC ZINC000085409068 568985833 /nfs/dbraw/zinc/98/58/33/568985833.db2.gz MEMNMONOUGOLRL-QGZVFWFLSA-N 0 0 420.425 3.135 50 30 HGEARN C=CCSc1nnc(NC(=O)CSc2nnc3c4ccccc4[nH]c3n2)s1 ZINC000010490566 568989134 /nfs/dbraw/zinc/98/91/34/568989134.db2.gz FUEQXGAYXNRHHO-UHFFFAOYSA-N 0 0 415.529 3.367 50 30 HGEARN N#Cc1c2c(sc1NC(=O)CN1CCC(C(=O)N3CCCCCC3)CC1)CCC2 ZINC000008324512 568990940 /nfs/dbraw/zinc/99/09/40/568990940.db2.gz ZRYWONOMJQMUJR-UHFFFAOYSA-N 0 0 414.575 3.162 50 30 HGEARN C=CCN(CC=C)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O ZINC000012201741 568993574 /nfs/dbraw/zinc/99/35/74/568993574.db2.gz XLFVAKRQYTULQE-XMMPIXPASA-N 0 0 410.514 3.225 50 30 HGEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)cc1 ZINC000012793965 568996496 /nfs/dbraw/zinc/99/64/96/568996496.db2.gz YZCGTHYEQSQCCU-UHFFFAOYSA-N 0 0 402.475 3.422 50 30 HGEARN CCCCCCCCCCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425698 569001914 /nfs/dbraw/zinc/00/19/14/569001914.db2.gz FWYOFLLFJCSNNU-UHFFFAOYSA-N 0 0 410.584 3.429 50 30 HGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(CCOc3ccccc3)C2)cc1 ZINC000014977928 569003960 /nfs/dbraw/zinc/00/39/60/569003960.db2.gz LLHJBNMYWXMTBB-SANMLTNESA-N 0 0 421.537 3.493 50 30 HGEARN C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(CC=C)C3=O)c2C)cc1 ZINC000015012985 569004247 /nfs/dbraw/zinc/00/42/47/569004247.db2.gz QHXGIHBLTRCVHH-ZHZULCJRSA-N 0 0 421.522 3.472 50 30 HGEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccccc1 ZINC000016115184 569005256 /nfs/dbraw/zinc/00/52/56/569005256.db2.gz SXJJXHULBPVBNE-UMEYKSNOSA-N 0 0 422.531 3.026 50 30 HGEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000001108745 569006401 /nfs/dbraw/zinc/00/64/01/569006401.db2.gz CQVUOMOYQCACRW-IBGZPJMESA-N 0 0 402.244 3.099 50 30 HGEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)c(C)c2)NC[C@H]2CCCO2)cc1 ZINC000015828130 569011825 /nfs/dbraw/zinc/01/18/25/569011825.db2.gz FMBQETSYLJWICJ-JOCHJYFZSA-N 0 0 422.529 3.126 50 30 HGEARN COc1cc(OC)c(C2=CCN(C(=O)COc3ccc(C#N)cc3)CC2)c(OC)c1 ZINC000012912599 569021926 /nfs/dbraw/zinc/02/19/26/569021926.db2.gz CZKMZUJPIFPFMP-UHFFFAOYSA-N 0 0 408.454 3.279 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)s1 ZINC000006187754 569029609 /nfs/dbraw/zinc/02/96/09/569029609.db2.gz QHMMEFPXGGQTOC-KRWDZBQOSA-N 0 0 406.467 3.328 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC ZINC000006238883 569034371 /nfs/dbraw/zinc/03/43/71/569034371.db2.gz FKMIITIFMDFMSH-FQEVSTJZSA-N 0 0 411.454 3.319 50 30 HGEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(C#N)cc1 ZINC000006406688 569047036 /nfs/dbraw/zinc/04/70/36/569047036.db2.gz OSEQVDUPGUEAKG-UHFFFAOYSA-N 0 0 413.499 3.384 50 30 HGEARN Cc1nc(C2CC2)nc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1C#N ZINC000012999199 569048950 /nfs/dbraw/zinc/04/89/50/569048950.db2.gz XINWUFSUHNFQHZ-LBPRGKRZSA-N 0 0 407.499 3.390 50 30 HGEARN O=C(Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1cccc([N+](=O)[O-])c1 ZINC000001883226 569056919 /nfs/dbraw/zinc/05/69/19/569056919.db2.gz BTHAQVUSWRLIJK-VIZOYTHASA-N 0 0 404.389 3.419 50 30 HGEARN C=CCN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000006561716 569066099 /nfs/dbraw/zinc/06/60/99/569066099.db2.gz YXHJVOPOGODSSV-NSHDSACASA-N 0 0 412.861 3.450 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1 ZINC000006564906 569066237 /nfs/dbraw/zinc/06/62/37/569066237.db2.gz QGDCHPDEFBPURB-FQEVSTJZSA-N 0 0 408.454 3.261 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1 ZINC000006564900 569066247 /nfs/dbraw/zinc/06/62/47/569066247.db2.gz QGDCHPDEFBPURB-HXUWFJFHSA-N 0 0 408.454 3.261 50 30 HGEARN COCCn1c2ccccc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000006567077 569066305 /nfs/dbraw/zinc/06/63/05/569066305.db2.gz VQVHOIIMCPHJNV-UHFFFAOYSA-N 0 0 411.443 3.193 50 30 HGEARN CCCCN1C(=O)c2ccc(C(=O)[C@@H](C#N)c3nc4ccccc4n3C)cc2C1=O ZINC000006647902 569080757 /nfs/dbraw/zinc/08/07/57/569080757.db2.gz LFGZIRAUNUHRAS-QGZVFWFLSA-N 0 0 400.438 3.459 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000006658482 569083410 /nfs/dbraw/zinc/08/34/10/569083410.db2.gz UIZUPRXMCDMDHA-PQKGRCELSA-N 0 0 407.344 3.251 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000006658955 569083620 /nfs/dbraw/zinc/08/36/20/569083620.db2.gz DMSKTFYHRHNVTD-ZPTLURPKSA-N 0 0 420.600 3.297 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000006659011 569083651 /nfs/dbraw/zinc/08/36/51/569083651.db2.gz DEMBQTKLTYBNIW-OVGZCAFISA-N 0 0 410.536 3.398 50 30 HGEARN COC(=O)[C@H](NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N)c1ccccc1 ZINC000006668331 569086134 /nfs/dbraw/zinc/08/61/34/569086134.db2.gz CCABTLUYOHETGT-QGZVFWFLSA-N 0 0 403.891 3.346 50 30 HGEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)c1 ZINC000006669633 569086339 /nfs/dbraw/zinc/08/63/39/569086339.db2.gz HCHFMNYPMCVJTR-UHFFFAOYSA-N 0 0 406.417 3.323 50 30 HGEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1 ZINC000006755835 569112146 /nfs/dbraw/zinc/11/21/46/569112146.db2.gz NVYCZWPNUGYOND-UHFFFAOYSA-N 0 0 406.417 3.323 50 30 HGEARN C=CCO[C@H]1C[C@](OCc2ccc(F)cc2)(C(=O)NCC)C[C@H]2OC(C)(C)O[C@H]21 ZINC000006773130 569118541 /nfs/dbraw/zinc/11/85/41/569118541.db2.gz UMNVQTILMBBFNR-LMVRJCEZSA-N 0 0 407.482 3.102 50 30 HGEARN COc1ccc(-c2noc(N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)n2)cc1 ZINC000006834091 569148526 /nfs/dbraw/zinc/14/85/26/569148526.db2.gz VKUJGDJNOHYKGA-UHFFFAOYSA-N 0 0 403.442 3.472 50 30 HGEARN C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1ccncc1 ZINC000006908772 569178690 /nfs/dbraw/zinc/17/86/90/569178690.db2.gz KWMVQLTYMMRGDL-UHFFFAOYSA-N 0 0 404.499 3.255 50 30 HGEARN N#Cc1cccc(CN2N=C(C(=O)N3CCCCCC3)S(=O)(=O)c3ccccc32)c1 ZINC000065183280 569190894 /nfs/dbraw/zinc/19/08/94/569190894.db2.gz CTTLZAPTBFTUPE-UHFFFAOYSA-N 0 0 422.510 3.068 50 30 HGEARN COc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1 ZINC000065184186 569191170 /nfs/dbraw/zinc/19/11/70/569191170.db2.gz YVYSXKWOLQNZCE-UHFFFAOYSA-N 0 0 417.469 3.435 50 30 HGEARN Cc1oc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)nc1C(=O)N1CCSCC1 ZINC000065232284 569201907 /nfs/dbraw/zinc/20/19/07/569201907.db2.gz DIRCGBPSUYRQOO-UHFFFAOYSA-N 0 0 424.526 3.064 50 30 HGEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000007267804 569231118 /nfs/dbraw/zinc/23/11/18/569231118.db2.gz LFVUXMWRWMGONN-ZDUSSCGKSA-N 0 0 404.392 3.475 50 30 HGEARN C[C@H](OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1C#N ZINC000007433729 569238809 /nfs/dbraw/zinc/23/88/09/569238809.db2.gz LZHHHBKPZPGGHJ-KSKOPSKJSA-N 0 0 423.513 3.151 50 30 HGEARN Cn1c2c(nc1[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1)CCCC2 ZINC000170616377 569247414 /nfs/dbraw/zinc/24/74/14/569247414.db2.gz PCTZXXWBEGLHHV-SFHVURJKSA-N 0 0 404.923 3.350 50 30 HGEARN CC1(C)Cc2c(C#N)c(OCC(=O)Nc3ccccc3)nc(N3CCCC3)c2CO1 ZINC000071283882 569251954 /nfs/dbraw/zinc/25/19/54/569251954.db2.gz PGTDFNILDPWCTB-UHFFFAOYSA-N 0 0 406.486 3.422 50 30 HGEARN CCCN(CC(=O)Nc1cc(Cl)ccc1C#N)Cc1nc2ccsc2c(=O)[nH]1 ZINC000010088228 569253250 /nfs/dbraw/zinc/25/32/50/569253250.db2.gz JLNRNFWFALOXJE-UHFFFAOYSA-N 0 0 415.906 3.360 50 30 HGEARN COc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000010219304 569253839 /nfs/dbraw/zinc/25/38/39/569253839.db2.gz PGOQXHUJWSJTMQ-UHFFFAOYSA-N 0 0 413.480 3.103 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006309427 569279748 /nfs/dbraw/zinc/27/97/48/569279748.db2.gz HVOLCKSBNPGXAP-GOSISDBHSA-N 0 0 414.389 3.267 50 30 HGEARN C[C@@H]1Cc2cc(-c3csc(N=NCc4ccccn4)n3)ccc2N1S(C)(=O)=O ZINC000252452280 569286411 /nfs/dbraw/zinc/28/64/11/569286411.db2.gz ANAIQRTUVAKOKU-CYBMUJFWSA-N 0 0 413.528 3.362 50 30 HGEARN COc1cc(Br)c(C=NNS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000252599767 569296834 /nfs/dbraw/zinc/29/68/34/569296834.db2.gz DLLFZLRWMMXZMX-UHFFFAOYSA-N 0 0 413.293 3.087 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C/c1ccccc1 ZINC000252609348 569298172 /nfs/dbraw/zinc/29/81/72/569298172.db2.gz HSDSVZHWSIYZTB-YXRXXFHGSA-N 0 0 423.476 3.380 50 30 HGEARN CC(C)CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccccc2)c1=O ZINC000037559674 569306846 /nfs/dbraw/zinc/30/68/46/569306846.db2.gz ARJRRAMVHCXMHC-UHFFFAOYSA-N 0 0 413.481 3.315 50 30 HGEARN O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1ccccc1 ZINC000252623524 569308334 /nfs/dbraw/zinc/30/83/34/569308334.db2.gz OTHUZLVICFOTBO-HZPDHXFCSA-N 0 0 406.916 3.255 50 30 HGEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C ZINC000071770282 569359069 /nfs/dbraw/zinc/35/90/69/569359069.db2.gz YOLRNVJDBSRWRR-WNZOUGAESA-N 0 0 418.505 3.496 50 30 HGEARN CC(C)(C)c1cc(C=NN2C(=N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O ZINC000254304134 569384103 /nfs/dbraw/zinc/38/41/03/569384103.db2.gz UHZLZTIVWTXICI-HZPDHXFCSA-N 0 0 423.604 3.470 50 30 HGEARN CCOC(=O)Nc1ccc2c(COC(=O)c3cc(O)cc(C#N)c3)cc(=O)oc2c1 ZINC000225411211 569394935 /nfs/dbraw/zinc/39/49/35/569394935.db2.gz KSOWIDDIKIRVFK-UHFFFAOYSA-N 0 0 408.366 3.296 50 30 HGEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1 ZINC000012421058 569400991 /nfs/dbraw/zinc/40/09/91/569400991.db2.gz ZQBZPMHWJSHEKD-UHFFFAOYSA-N 0 0 411.487 3.251 50 30 HGEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 ZINC000012993306 569406030 /nfs/dbraw/zinc/40/60/30/569406030.db2.gz LISUTIGRSRPTCL-UHFFFAOYSA-N 0 0 412.471 3.189 50 30 HGEARN COC[C@H](C)n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O ZINC000013101803 569409074 /nfs/dbraw/zinc/40/90/74/569409074.db2.gz KOMPPQJXADJSIJ-LBPRGKRZSA-N 0 0 414.512 3.268 50 30 HGEARN Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c(=O)c(C#N)c1C ZINC000013126016 569409451 /nfs/dbraw/zinc/40/94/51/569409451.db2.gz MOSLVZMZHBGRQH-INIZCTEOSA-N 0 0 423.523 3.233 50 30 HGEARN CC(=O)O[C@@H]1C[C@]2(C)C(C(=O)CO)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F ZINC000070672490 569413168 /nfs/dbraw/zinc/41/31/68/569413168.db2.gz RCSVCMFFZQVIMI-RFZYENFJSA-N 0 0 402.462 3.026 50 30 biogenic HGEARN CCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCc2ccccc2C#N)cc1 ZINC000019484903 569421689 /nfs/dbraw/zinc/42/16/89/569421689.db2.gz NCTXMXWVOLBCGD-UHFFFAOYSA-N 0 0 400.500 3.265 50 30 HGEARN CCN1C(=O)C(C=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)N(CC)C1=S ZINC000019594142 569424178 /nfs/dbraw/zinc/42/41/78/569424178.db2.gz HDLLWNXYKPLNRK-YVLHZVERSA-N 0 0 405.483 3.183 50 30 HGEARN CCOc1cc(C#N)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OCC ZINC000008869620 571129873 /nfs/dbraw/zinc/12/98/73/571129873.db2.gz SOYHVXJJUBZAAR-UHFFFAOYSA-N 0 0 400.347 3.424 50 30 HGEARN C[C@@H]1C[C@H](N(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)CC(C)(C)C1 ZINC000040070977 571151713 /nfs/dbraw/zinc/15/17/13/571151713.db2.gz WUHATBATFJNQSJ-APWZRJJASA-N 0 0 417.575 3.385 50 30 HGEARN CC[C@@H](NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C)c1ccc2c(c1)OCCO2 ZINC000040156975 571203741 /nfs/dbraw/zinc/20/37/41/571203741.db2.gz HUPYQPNSICXLNQ-LJQANCHMSA-N 0 0 419.485 3.189 50 30 HGEARN Cc1nn(-c2ccc(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)cc2)c(C)c1Cl ZINC000009248788 571241432 /nfs/dbraw/zinc/24/14/32/571241432.db2.gz RCQVCDNFFBPLFI-HXUWFJFHSA-N 0 0 400.866 3.108 50 30 HGEARN COCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(OC)cc3)o2)SC1=S ZINC000009281958 571244747 /nfs/dbraw/zinc/24/47/47/571244747.db2.gz IQXHAGBHRNRYBW-NTEUORMPSA-N 0 0 416.484 3.146 50 30 HGEARN N#CC(C(=O)C[C@@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036905 571254754 /nfs/dbraw/zinc/25/47/54/571254754.db2.gz SHPLDULGLSJJSB-GXSJLCMTSA-N 0 0 402.419 3.316 50 30 HGEARN O=C1Nc2ccccc2/C1=N\N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000009489506 571262649 /nfs/dbraw/zinc/26/26/49/571262649.db2.gz JUEXVFMMCCZQMQ-LIKPIUCQSA-N 0 0 419.440 3.235 50 30 HGEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000009508925 571263925 /nfs/dbraw/zinc/26/39/25/571263925.db2.gz UBMITXOIBPSVDZ-UHFFFAOYSA-N 0 0 410.205 3.086 50 30 HGEARN N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000070922545 571281898 /nfs/dbraw/zinc/28/18/98/571281898.db2.gz HCEBLHJLGDRAQI-UHFFFAOYSA-N 0 0 424.448 3.167 50 30 HGEARN C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944496 571291306 /nfs/dbraw/zinc/29/13/06/571291306.db2.gz JWKQBTMOZMDFDC-LBPRGKRZSA-N 0 0 419.576 3.255 50 30 HGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccccc2)CC1 ZINC000009958047 571291658 /nfs/dbraw/zinc/29/16/58/571291658.db2.gz DZAQGGLGPVWHOO-NRFANRHFSA-N 0 0 423.538 3.323 50 30 HGEARN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)s1 ZINC000009971568 571293304 /nfs/dbraw/zinc/29/33/04/571293304.db2.gz GFTLSYKDUNCKNA-UHFFFAOYSA-N 0 0 424.573 3.161 50 30 HGEARN C#CCN(C(=O)C[C@]1(c2ccccc2C)CC(=O)N(C2CC2)C1=O)C1CCCCC1 ZINC000014956937 518253437 /nfs/dbraw/zinc/25/34/37/518253437.db2.gz YMEQZZDWSZXNAL-RUZDIDTESA-N 0 0 406.526 3.339 50 30 HGEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000016224865 518290018 /nfs/dbraw/zinc/29/00/18/518290018.db2.gz JIYBICNVSXOHFV-ZDUSSCGKSA-N 0 0 410.417 3.108 50 30 HGEARN C#CCOc1ccc(CCNC(=O)Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000058138151 518323278 /nfs/dbraw/zinc/32/32/78/518323278.db2.gz WNOZOPDVJLEJMT-UHFFFAOYSA-N 0 0 401.388 3.426 50 30 HGEARN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(Br)ccc1OC)CC(=O)N2 ZINC000021784384 518337017 /nfs/dbraw/zinc/33/70/17/518337017.db2.gz KFRJUPIHOVTIQW-NSHDSACASA-N 0 0 420.288 3.153 50 30 HGEARN C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C ZINC000010771585 518763027 /nfs/dbraw/zinc/76/30/27/518763027.db2.gz WYWRFLRDBRZGDH-UHFFFAOYSA-N 0 0 404.470 3.301 50 30 HGEARN C=CCNC(=O)CN1c2nnnn2[C@H](c2ccc(C)cc2)C=C1c1ccc(C)cc1 ZINC000064793399 518891978 /nfs/dbraw/zinc/89/19/78/518891978.db2.gz QEJTUWYWVVZWTI-NRFANRHFSA-N 0 0 400.486 3.043 50 30 HGEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)N2CCOCC2)c1 ZINC000037600798 518903367 /nfs/dbraw/zinc/90/33/67/518903367.db2.gz FYKZYXLAXKJRPX-UHFFFAOYSA-N 0 0 411.477 3.129 50 30 HGEARN C=CCNC(=O)c1ccccc1NC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1 ZINC000031949411 518943171 /nfs/dbraw/zinc/94/31/71/518943171.db2.gz FBVHNFKCHONUCV-UHFFFAOYSA-N 0 0 415.375 3.454 50 30 HGEARN C=CCOc1cccc(C(=O)N2CCC3(C[C@H]3C(=O)NCCc3ccccn3)CC2)c1 ZINC000012042121 519051239 /nfs/dbraw/zinc/05/12/39/519051239.db2.gz OKFQKPQJYJJHHY-QFIPXVFZSA-N 0 0 419.525 3.248 50 30 HGEARN C=CCc1c(OCC(=O)Nc2ccccc2OC)ccc2nc3n(c(=O)c21)CCC3 ZINC000020760751 519122512 /nfs/dbraw/zinc/12/25/12/519122512.db2.gz BLCDZAZSPUYWOJ-UHFFFAOYSA-N 0 0 405.454 3.097 50 30 biogenic HGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccccn1 ZINC000016755546 519219256 /nfs/dbraw/zinc/21/92/56/519219256.db2.gz FOPHNFOENATUMU-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN C=CCn1c(SCC2=NNC(=O)c3ccccc3O2)nnc1-c1ccc(OC)cc1 ZINC000009145212 519233875 /nfs/dbraw/zinc/23/38/75/519233875.db2.gz KYBRFGXAGFHRFA-UHFFFAOYSA-N 0 0 421.482 3.368 50 30 HGEARN C=CCn1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1cccc(Cl)c1 ZINC000034692914 519284534 /nfs/dbraw/zinc/28/45/34/519284534.db2.gz JUUCWPKHDSRRJM-UHFFFAOYSA-N 0 0 406.873 3.431 50 30 HGEARN CC(=O)C1(C(C)=O)[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)S(=O)(=O)c1ccccc1 ZINC000001402108 519366973 /nfs/dbraw/zinc/36/69/73/519366973.db2.gz LBTXGORFLPCPME-RBUKOAKNSA-N 0 0 401.871 3.338 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1 ZINC000033936425 520502750 /nfs/dbraw/zinc/50/27/50/520502750.db2.gz VYDRJZSBHAVLJT-TZOQJCELSA-N 0 0 403.500 3.233 50 30 HGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000033936354 520503078 /nfs/dbraw/zinc/50/30/78/520503078.db2.gz YGGBAFNELBVTAM-ONUMYQOESA-N 0 0 401.434 3.002 50 30 HGEARN CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011761819 521183715 /nfs/dbraw/zinc/18/37/15/521183715.db2.gz KQGDEMFNNVZFCL-XMMPIXPASA-N 0 0 413.514 3.361 50 30 HGEARN COC(=O)c1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1 ZINC000020715014 522166212 /nfs/dbraw/zinc/16/62/12/522166212.db2.gz PYGAYZFSRXBYMG-ACJLOTCBSA-N 0 0 406.398 3.429 50 30 HGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCCCCNC(N)=O)c2)c1 ZINC000032908513 522190704 /nfs/dbraw/zinc/19/07/04/522190704.db2.gz SKSFUIAHLNMPIN-UHFFFAOYSA-N 0 0 407.470 3.040 50 30 HGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000000628668 522877810 /nfs/dbraw/zinc/87/78/10/522877810.db2.gz NUQYWRBXGKKMFI-HXUWFJFHSA-N 0 0 415.486 3.489 50 30 HGEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021721960 523326194 /nfs/dbraw/zinc/32/61/94/523326194.db2.gz RDEHJLVKLGUCFR-QHCPKHFHSA-N 0 0 409.486 3.413 50 30 HGEARN COc1ccc(C(=O)N=C(Nc2cccc(OC)c2)N2CCN(C(C)C)CC2)cc1 ZINC000033251295 523546156 /nfs/dbraw/zinc/54/61/56/523546156.db2.gz VHTXATLYOWBVHW-UHFFFAOYSA-N 0 0 410.518 3.338 50 30 HGEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@@H](c1nccn1C)c1ccccc1 ZINC000022261294 523847264 /nfs/dbraw/zinc/84/72/64/523847264.db2.gz IAHZRIUFYQHIOW-VQIMIIECSA-N 0 0 412.453 3.345 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O=C(c1cccc(OC(F)(F)C(F)F)c1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000098045944 559032114 /nfs/dbraw/zinc/03/21/14/559032114.db2.gz POEYRFJCNYPALZ-ZDUSSCGKSA-N 0 0 406.229 3.344 50 30 HGEARN N#Cc1ccc(CSc2nc(CC(=O)N3CCCc4ccccc43)cc(=O)[nH]2)cc1 ZINC000023243444 559064836 /nfs/dbraw/zinc/06/48/36/559064836.db2.gz MFVXOLKRAJEPML-UHFFFAOYSA-N 0 0 416.506 3.456 50 30 HGEARN CN1C(=O)C(=C(NCCc2c[nH]c3ccccc23)c2ccc(F)cc2)C(=O)N(C)C1=O ZINC000016957049 559087444 /nfs/dbraw/zinc/08/74/44/559087444.db2.gz IZWQCIPKVCHZNR-QQTULTPQSA-N 0 0 420.444 3.005 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011548212 559089187 /nfs/dbraw/zinc/08/91/87/559089187.db2.gz IDRAUBHNEYGGFB-FPTDNZKUSA-N 0 0 412.465 3.100 50 30 HGEARN COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000004837416 559166357 /nfs/dbraw/zinc/16/63/57/559166357.db2.gz KEGZIJAKWGIYNW-IBGZPJMESA-N 0 0 415.497 3.205 50 30 HGEARN O=c1c(C=[NH+]CCCn2ccnc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100478201 559207888 /nfs/dbraw/zinc/20/78/88/559207888.db2.gz YLEXDRRREVFDKS-HAHDFKILSA-N 0 0 416.441 3.447 50 30 HGEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccccc1 ZINC000004996771 559226058 /nfs/dbraw/zinc/22/60/58/559226058.db2.gz DVKLDIQUNJNDTF-JHGXHUTESA-N 0 0 411.483 3.453 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000005203437 560538360 /nfs/dbraw/zinc/53/83/60/560538360.db2.gz RQYVNOMPACBLME-WFJJUKAGSA-N 0 0 410.536 3.398 50 30 HGEARN CCCNC(=O)NC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1 ZINC000005309670 560563824 /nfs/dbraw/zinc/56/38/24/560563824.db2.gz HYFFIFATZAGPKT-UHFFFAOYSA-N 0 0 411.483 3.243 50 30 HGEARN N#Cc1nccnc1N1CCC(CNC(=O)c2csc(-c3ccccc3)n2)CC1 ZINC000206603528 560584546 /nfs/dbraw/zinc/58/45/46/560584546.db2.gz LXWFNSLIOZOVLS-UHFFFAOYSA-N 0 0 404.499 3.118 50 30 HGEARN C#CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100875099 560761547 /nfs/dbraw/zinc/76/15/47/560761547.db2.gz IWFUTCXWDSQNQU-FCQUAONHSA-N 0 0 424.478 3.271 50 30 HGEARN Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1 ZINC000100902419 560762352 /nfs/dbraw/zinc/76/23/52/560762352.db2.gz YZQCVOALWZZNKN-GFGLJSBJSA-N 0 0 404.488 3.049 50 30 HGEARN CCOCCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000101035611 560766945 /nfs/dbraw/zinc/76/69/45/560766945.db2.gz MSIKMDFEPDNIHP-LNVKXUELSA-N 0 0 411.483 3.369 50 30 HGEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc2c(c1)OCO2 ZINC000018054598 560774187 /nfs/dbraw/zinc/77/41/87/560774187.db2.gz BUJWUFSOSDFSRU-BSBNDGSWSA-N 0 0 401.419 3.145 50 30 HGEARN CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCN(C(=O)c4ccccc4)CC3)c2CO1 ZINC000018146105 560780005 /nfs/dbraw/zinc/78/00/05/560780005.db2.gz MYKYNJLTFFBCOD-UHFFFAOYSA-N 0 0 408.527 3.056 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C)o3)C2)cc1OC ZINC000018200727 560783101 /nfs/dbraw/zinc/78/31/01/560783101.db2.gz JTWMOTAASSJYKN-RNODOKPDSA-N 0 0 421.457 3.195 50 30 HGEARN Cc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000018200530 560783117 /nfs/dbraw/zinc/78/31/17/560783117.db2.gz VMCHJKZNIPMDTD-QLJPJBMISA-N 0 0 411.508 3.453 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccs3)C2)cc1OC ZINC000018198917 560783656 /nfs/dbraw/zinc/78/36/56/560783656.db2.gz UVIQTFSHOLETCT-CWTRNNRKSA-N 0 0 423.498 3.355 50 30 HGEARN Cc1cccc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)C(C)C)c1 ZINC000018252502 560785518 /nfs/dbraw/zinc/78/55/18/560785518.db2.gz PTYGIWKNXCKTSW-UZLBHIALSA-N 0 0 407.470 3.192 50 30 HGEARN C=CCNC(=O)NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000005705569 560802902 /nfs/dbraw/zinc/80/29/02/560802902.db2.gz YSKCMEJBHMEJKC-UHFFFAOYSA-N 0 0 407.401 3.210 50 30 HGEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1 ZINC000102565454 560816594 /nfs/dbraw/zinc/81/65/94/560816594.db2.gz NLDJFEOXFHFKQN-SCQYRGFBSA-N 0 0 424.563 3.046 50 30 HGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1 ZINC000102557234 560817914 /nfs/dbraw/zinc/81/79/14/560817914.db2.gz VMTQLIWFPSUTBF-NHFXJNLRSA-N 0 0 408.454 3.105 50 30 HGEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000102612988 560817995 /nfs/dbraw/zinc/81/79/95/560817995.db2.gz OJEXABLRYPURKZ-YTCPRFGJSA-N 0 0 414.552 3.311 50 30 HGEARN CC(=O)c1ccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102674904 560819686 /nfs/dbraw/zinc/81/96/86/560819686.db2.gz LBGQXVBLUHFWSD-CQOSDQHZSA-N 0 0 420.556 3.071 50 30 HGEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000102677170 560820972 /nfs/dbraw/zinc/82/09/72/560820972.db2.gz OJEXABLRYPURKZ-QSDHIIRHSA-N 0 0 414.552 3.311 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102726015 560821869 /nfs/dbraw/zinc/82/18/69/560821869.db2.gz VVYVECJEBJVPHD-WOOAAIBNSA-N 0 0 422.872 3.444 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800543 560828475 /nfs/dbraw/zinc/82/84/75/560828475.db2.gz FSPZHJTZIKJIHD-BCHZJAEDSA-N 0 0 408.410 3.196 50 30 HGEARN C=CCn1c(CC(=O)Nc2nccs2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000013955995 560830799 /nfs/dbraw/zinc/83/07/99/560830799.db2.gz XRIINWBZLDLVFG-UHFFFAOYSA-N 0 0 416.488 3.302 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102868366 560832722 /nfs/dbraw/zinc/83/27/22/560832722.db2.gz PPARZWJJTZCXKU-BCTIHFFESA-N 0 0 408.410 3.196 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102935254 560835736 /nfs/dbraw/zinc/83/57/36/560835736.db2.gz CWVNIWKQCCELTN-UDOZCRMJSA-N 0 0 409.438 3.002 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c(C)c1 ZINC000102929891 560835877 /nfs/dbraw/zinc/83/58/77/560835877.db2.gz LNBKKEKSMCYJLG-MRJHHRETSA-N 0 0 415.449 3.416 50 30 HGEARN CCN=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000103458527 560842458 /nfs/dbraw/zinc/84/24/58/560842458.db2.gz YKIUGDOSXYPYKZ-QGZVFWFLSA-N 0 0 401.463 3.497 50 30 HGEARN COc1cccc(N2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000103730939 560844112 /nfs/dbraw/zinc/84/41/12/560844112.db2.gz TUFAJDZGNWNUAY-JDGZLABWSA-N 0 0 422.572 3.267 50 30 HGEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O ZINC000047348281 560886265 /nfs/dbraw/zinc/88/62/65/560886265.db2.gz KWWOZDVBQOEBHT-FQEVSTJZSA-N 0 0 401.369 3.006 50 30 HGEARN COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2C)cc1 ZINC000046131665 568429432 /nfs/dbraw/zinc/42/94/32/568429432.db2.gz SVKRCJJRBNCFMD-LJQANCHMSA-N 0 0 409.486 3.467 50 30 HGEARN COc1cc(NC(=NC(=O)c2ccccc2)NC[C@@H]2CCCO2)cc(OC)c1OC ZINC000046133107 568430272 /nfs/dbraw/zinc/43/02/72/568430272.db2.gz RMIPNDIDWATLMT-KRWDZBQOSA-N 0 0 413.474 3.089 50 30 HGEARN N#Cc1ccc(N2CCC(C(=O)NCc3cccnc3OC3CCCC3)CC2)nc1 ZINC000048238007 568433157 /nfs/dbraw/zinc/43/31/57/568433157.db2.gz NMFWMAAQDBYKAJ-UHFFFAOYSA-N 0 0 405.502 3.202 50 30 HGEARN N#Cc1ccc(N2CCC(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)CC2)nc1 ZINC000048309058 568436424 /nfs/dbraw/zinc/43/64/24/568436424.db2.gz OGHWWDGQJMNCEH-HSZRJFAPSA-N 0 0 404.514 3.142 50 30 HGEARN COc1ccccc1[C@H](CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CCCC1 ZINC000048331845 568439843 /nfs/dbraw/zinc/43/98/43/568439843.db2.gz BUXIQQIGHRYKIV-IBGZPJMESA-N 0 0 419.934 3.336 50 30 HGEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccncc2)C3=O)cc1 ZINC000005373448 568443429 /nfs/dbraw/zinc/44/34/29/568443429.db2.gz BNMHJXNSXRFKNE-NDENLUEZSA-N 0 0 409.419 3.474 50 30 HGEARN Cc1cccc(C)c1N1C(=O)C[C@@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O ZINC000113561629 568453026 /nfs/dbraw/zinc/45/30/26/568453026.db2.gz VBRARHXQYMRLLW-MRXNPFEDSA-N 0 0 417.494 3.326 50 30 HGEARN N#Cc1cccc(C(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)c1 ZINC000024876433 568473651 /nfs/dbraw/zinc/47/36/51/568473651.db2.gz JEKWBBAAELEWHP-UHFFFAOYSA-N 0 0 402.410 3.357 50 30 HGEARN COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)c1OC ZINC000020112931 568589289 /nfs/dbraw/zinc/58/92/89/568589289.db2.gz IWSMHYVDECGILP-CMDGGOBGSA-N 0 0 411.454 3.325 50 30 biogenic HGEARN C=CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000002987754 568614994 /nfs/dbraw/zinc/61/49/94/568614994.db2.gz XOPGURHUEMPZRZ-UHFFFAOYSA-N 0 0 413.326 3.487 50 30 HGEARN O=C(C[C@@H]1CCS(=O)(=O)C1)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000225489835 568642290 /nfs/dbraw/zinc/64/22/90/568642290.db2.gz KHXGAOQKUSRMLM-LURJTMIESA-N 0 0 408.291 3.130 50 30 HGEARN CCCCCCCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000096018711 568685665 /nfs/dbraw/zinc/68/56/65/568685665.db2.gz RCDUXVUGVFSSEO-UHFFFAOYSA-N 0 0 422.533 3.019 50 30 HGEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NC3CCCCCC3)c2)c(=O)c1C#N ZINC000021354125 568688034 /nfs/dbraw/zinc/68/80/34/568688034.db2.gz UFALOEISFRTDAR-UHFFFAOYSA-N 0 0 420.513 3.428 50 30 HGEARN N#Cc1cccnc1OC1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 ZINC000096102872 568691543 /nfs/dbraw/zinc/69/15/43/568691543.db2.gz RABJXXZUHWHKPV-MRXNPFEDSA-N 0 0 424.888 3.030 50 30 HGEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)c1 ZINC000012418458 568718947 /nfs/dbraw/zinc/71/89/47/568718947.db2.gz RFHOEVBQXPOSLU-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN COc1ccc2ccc(OC)c(CN=Nc3ncc(F)c(N4CCOCC4)n3)c2c1 ZINC000015009460 568736014 /nfs/dbraw/zinc/73/60/14/568736014.db2.gz VWHJBZGIZIJXKA-MSXFZWOLSA-N 0 0 411.437 3.069 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3cccc(OC)c3)C2=O)cc1 ZINC000096562629 568760467 /nfs/dbraw/zinc/76/04/67/568760467.db2.gz JCAVIWZGDHHQDH-GOSISDBHSA-N 0 0 413.499 3.366 50 30 HGEARN COC(=O)[C@@](NC(=O)c1cccs1)(C1C(=O)CC(C)(C)CC1=O)C(F)(F)F ZINC000002486880 568775264 /nfs/dbraw/zinc/77/52/64/568775264.db2.gz OUJBCSAFUZEXMG-INIZCTEOSA-N 0 0 405.394 3.153 50 30 HGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCC)cc4)nn3c2=O)cc1 ZINC000002533445 568780968 /nfs/dbraw/zinc/78/09/68/568780968.db2.gz AVYQINABDURTQE-RGEXLXHISA-N 0 0 405.479 3.329 50 30 HGEARN N#Cc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)cc1 ZINC000002645656 568794991 /nfs/dbraw/zinc/79/49/91/568794991.db2.gz CVDMPKITNOEWCW-UHFFFAOYSA-N 0 0 413.430 3.120 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1 ZINC000002726610 568804116 /nfs/dbraw/zinc/80/41/16/568804116.db2.gz IIOAVJKALSMRSR-INIZCTEOSA-N 0 0 408.325 3.381 50 30 HGEARN Cc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2cn(C)nc2C)s1 ZINC000002732400 568805143 /nfs/dbraw/zinc/80/51/43/568805143.db2.gz DRVAJUPGXFXEKX-ZDUSSCGKSA-N 0 0 408.409 3.404 50 30 HGEARN COc1cc(OC)c(/N=C2/c3ccccc3N(CN3CCOCC3)C2=O)cc1Cl ZINC000226758551 568823341 /nfs/dbraw/zinc/82/33/41/568823341.db2.gz DAUJVGDCPFMQET-ATJXCDBQSA-N 0 0 415.877 3.114 50 30 HGEARN N#CCSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3cccs3)C(=O)N21 ZINC000002967427 568831218 /nfs/dbraw/zinc/83/12/18/568831218.db2.gz DYGVFAHNSNFLDS-INIZCTEOSA-N 0 0 423.523 3.060 50 30 HGEARN CC1CCN(S(=O)(=O)c2ccc(NCC#Cc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000012516278 568840611 /nfs/dbraw/zinc/84/06/11/568840611.db2.gz UPQBJMRRGWXTIH-UHFFFAOYSA-N 0 0 413.499 3.479 50 30 HGEARN CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N[C@](C)(C#N)C(C)C)n2CC ZINC000012546329 568850612 /nfs/dbraw/zinc/85/06/12/568850612.db2.gz VGWJXEBNGIYKIZ-HXUWFJFHSA-N 0 0 402.520 3.379 50 30 HGEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1 ZINC000003362242 568857470 /nfs/dbraw/zinc/85/74/70/568857470.db2.gz SBMYOKPYBMWIPX-UHFFFAOYSA-N 0 0 423.494 3.451 50 30 HGEARN CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 ZINC000003284819 568872389 /nfs/dbraw/zinc/87/23/89/568872389.db2.gz FPPLPTOZTYNRIL-UHFFFAOYSA-N 0 0 410.474 3.048 50 30 HGEARN C#CCN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000058007818 568875040 /nfs/dbraw/zinc/87/50/40/568875040.db2.gz YKAIQOHSOGLJAQ-UHFFFAOYSA-N 0 0 412.442 3.495 50 30 HGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc31)CCC2 ZINC000012621210 568877286 /nfs/dbraw/zinc/87/72/86/568877286.db2.gz STDKJCBIZGGMOR-UHFFFAOYSA-N 0 0 416.393 3.299 50 30 HGEARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(C)cc2)C1=O ZINC000003335435 568882742 /nfs/dbraw/zinc/88/27/42/568882742.db2.gz NDSCZZUJIURSGO-HSZRJFAPSA-N 0 0 404.470 3.099 50 30 HGEARN CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000003429812 568901252 /nfs/dbraw/zinc/90/12/52/568901252.db2.gz MMIPWMYBRIHYCL-UHFFFAOYSA-N 0 0 402.907 3.443 50 30 HGEARN Cc1nnc(N2CCN(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)c(C#N)c1C ZINC000058278252 568908022 /nfs/dbraw/zinc/90/80/22/568908022.db2.gz JDLNSVXSWRRZOQ-UHFFFAOYSA-N 0 0 419.514 3.443 50 30 HGEARN C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 ZINC000001249186 568908627 /nfs/dbraw/zinc/90/86/27/568908627.db2.gz ZVEBQHNPRUEWAC-CYBMUJFWSA-N 0 0 408.545 3.397 50 30 HGEARN N#CCCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000003536744 568913659 /nfs/dbraw/zinc/91/36/59/568913659.db2.gz MXISOQMPFGQCGJ-UHFFFAOYSA-N 0 0 416.869 3.494 50 30 HGEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(F)cc(F)c2)cc1C ZINC000046140716 568931152 /nfs/dbraw/zinc/93/11/52/568931152.db2.gz HLFLEGODHZQPTD-UHFFFAOYSA-N 0 0 416.472 3.112 50 30 HGEARN COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1 ZINC000004040510 568935761 /nfs/dbraw/zinc/93/57/61/568935761.db2.gz LAUMQBPBNOMJLM-SOFGYWHQSA-N 0 0 413.470 3.296 50 30 biogenic HGEARN CO/N=C/CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000004041289 568935824 /nfs/dbraw/zinc/93/58/24/568935824.db2.gz YDOOGIYKLAQFNN-DJKKODMXSA-N 0 0 410.835 3.427 50 30 HGEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N(C)C)cc1 ZINC000004181382 568949405 /nfs/dbraw/zinc/94/94/05/568949405.db2.gz CNTUGGQQYWFDAI-XSFVSMFZSA-N 0 0 419.507 3.137 50 30 HGEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccnc2)C2C(=O)CCCC2=N3)c1 ZINC000004189676 568950269 /nfs/dbraw/zinc/95/02/69/568950269.db2.gz JATLUASRGKYCJN-FQEVSTJZSA-N 0 0 403.442 3.379 50 30 HGEARN C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000012774385 568953554 /nfs/dbraw/zinc/95/35/54/568953554.db2.gz NZNGIJBALVNRGD-AWEZNQCLSA-N 0 0 410.440 3.307 50 30 HGEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O ZINC000004251467 568955303 /nfs/dbraw/zinc/95/53/03/568955303.db2.gz FHVSYSAPBYIOEG-INIZCTEOSA-N 0 0 407.518 3.213 50 30 HGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccccc2OC)C1=O ZINC000004554841 568963779 /nfs/dbraw/zinc/96/37/79/568963779.db2.gz UUOSRMOIEPWKLT-HXUWFJFHSA-N 0 0 416.271 3.451 50 30 HGEARN C=CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC ZINC000004993885 568964559 /nfs/dbraw/zinc/96/45/59/568964559.db2.gz GUQCMMGTVGNJPU-NRFANRHFSA-N 0 0 423.538 3.369 50 30 HGEARN CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1cccc(C#N)c1 ZINC000007995948 568967472 /nfs/dbraw/zinc/96/74/72/568967472.db2.gz MSSFZNOCNADZKG-DEOSSOPVSA-N 0 0 417.465 3.237 50 30 HGEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccncc1 ZINC000009426931 568986856 /nfs/dbraw/zinc/98/68/56/568986856.db2.gz TVKXALDTWUNINC-UHFFFAOYSA-N 0 0 401.521 3.061 50 30 HGEARN C=CCn1c(SCC(=O)N2CCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001465476 568990883 /nfs/dbraw/zinc/99/08/83/568990883.db2.gz KNZVFVIIZWPCNY-CYBMUJFWSA-N 0 0 403.573 3.483 50 30 HGEARN C=CCN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000008325110 568991378 /nfs/dbraw/zinc/99/13/78/568991378.db2.gz WXNAFWANPXTZQI-UHFFFAOYSA-N 0 0 406.891 3.358 50 30 HGEARN C#CCN(CC=C)C(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1 ZINC000012717525 568996204 /nfs/dbraw/zinc/99/62/04/568996204.db2.gz SQGBIBDZZCGSBD-UHFFFAOYSA-N 0 0 403.482 3.027 50 30 HGEARN C=CCc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1O ZINC000013770835 569000752 /nfs/dbraw/zinc/00/07/52/569000752.db2.gz GSFSDQGBKTZDAD-PRZRADHTSA-N 0 0 419.466 3.192 50 30 HGEARN C=CCc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC ZINC000014246179 569002451 /nfs/dbraw/zinc/00/24/51/569002451.db2.gz MPDUREUHAFUNBY-UHFFFAOYSA-N 0 0 405.498 3.262 50 30 HGEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2)CC1=O ZINC000016903610 569005465 /nfs/dbraw/zinc/00/54/65/569005465.db2.gz KKJFWXMDKALAHT-RBUKOAKNSA-N 0 0 405.498 3.287 50 30 HGEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019898757 569009604 /nfs/dbraw/zinc/00/96/04/569009604.db2.gz BBYWNYDXCCZOBJ-QFIPXVFZSA-N 0 0 420.509 3.296 50 30 HGEARN C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(c2ccccc2F)CC1 ZINC000019867290 569018570 /nfs/dbraw/zinc/01/85/70/569018570.db2.gz VDZODWPHQACWMC-LJQANCHMSA-N 0 0 400.494 3.125 50 30 HGEARN N#Cc1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 ZINC000001748201 569051836 /nfs/dbraw/zinc/05/18/36/569051836.db2.gz XYLONPLLOGIMOW-UHFFFAOYSA-N 0 0 424.438 3.032 50 30 HGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245311667 569055800 /nfs/dbraw/zinc/05/58/00/569055800.db2.gz PTWVTXVWTBAKCJ-HCXYKTFWSA-N 0 0 420.266 3.488 50 30 HGEARN CCCCCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001850819 569056579 /nfs/dbraw/zinc/05/65/79/569056579.db2.gz BXUPHYCGZSIFKO-UHFFFAOYSA-N 0 0 403.571 3.170 50 30 HGEARN CCN(CC(=O)Nc1cccc(C#N)c1)CC(=O)Nc1ccccc1C(F)(F)F ZINC000006649948 569080384 /nfs/dbraw/zinc/08/03/84/569080384.db2.gz TYWVLXYKJYHSBK-UHFFFAOYSA-N 0 0 404.392 3.476 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000006658477 569083393 /nfs/dbraw/zinc/08/33/93/569083393.db2.gz UIZUPRXMCDMDHA-QLTQQZPISA-N 0 0 407.344 3.251 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000006658481 569083424 /nfs/dbraw/zinc/08/34/24/569083424.db2.gz UIZUPRXMCDMDHA-WFDFJMSYSA-N 0 0 407.344 3.251 50 30 HGEARN COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006660083 569084190 /nfs/dbraw/zinc/08/41/90/569084190.db2.gz SXXIFJQOWDEYGW-ZEYQEJGOSA-N 0 0 422.572 3.267 50 30 HGEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@@]3(SCCN3C(=O)C3CC3)C2=O)c1 ZINC000036167350 569103039 /nfs/dbraw/zinc/10/30/39/569103039.db2.gz OCGVYDZFMJLGBO-JOCHJYFZSA-N 0 0 407.470 3.382 50 30 HGEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccncc2)C2C(=O)CCCC2=N3)c1 ZINC000006732488 569103514 /nfs/dbraw/zinc/10/35/14/569103514.db2.gz AEKQAAJRSIQJGI-FQEVSTJZSA-N 0 0 403.442 3.379 50 30 HGEARN Cc1ccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1C ZINC000006738986 569105692 /nfs/dbraw/zinc/10/56/92/569105692.db2.gz GBDPBKRVHXVCKB-ZWKOTPCHSA-N 0 0 415.540 3.045 50 30 HGEARN Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)S(C)(=O)=O ZINC000006882267 569168291 /nfs/dbraw/zinc/16/82/91/569168291.db2.gz FSZGQVSQLGKIAG-CYBMUJFWSA-N 0 0 417.556 3.458 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccncc1 ZINC000006907697 569178632 /nfs/dbraw/zinc/17/86/32/569178632.db2.gz IRQLEBHKBOMIBI-OAHLLOKOSA-N 0 0 409.515 3.332 50 30 HGEARN CCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCC)cc1 ZINC000006938074 569185372 /nfs/dbraw/zinc/18/53/72/569185372.db2.gz GISKRHZXHMESFV-SFHVURJKSA-N 0 0 409.486 3.300 50 30 HGEARN CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2c(Br)cnn2CC)cc1 ZINC000006953284 569190231 /nfs/dbraw/zinc/19/02/31/569190231.db2.gz FJIZWOULKGIMEE-MBNTZHJCSA-N 0 0 413.341 3.491 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1 ZINC000013127798 569211342 /nfs/dbraw/zinc/21/13/42/569211342.db2.gz QBJZPVCWQZHEKU-FPOVZHCZSA-N 0 0 423.465 3.461 50 30 HGEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(C(C)C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000239274770 569232723 /nfs/dbraw/zinc/23/27/23/569232723.db2.gz ARGWFZYTCMXASJ-XARGGIHNSA-N 0 0 414.498 3.308 50 30 HGEARN C=CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc21 ZINC000170596728 569241770 /nfs/dbraw/zinc/24/17/70/569241770.db2.gz IKWJPCGPRSHDAJ-UHFFFAOYSA-N 0 0 408.439 3.392 50 30 HGEARN Cn1c2c(nc1[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1)CCCC2 ZINC000170616378 569247419 /nfs/dbraw/zinc/24/74/19/569247419.db2.gz PCTZXXWBEGLHHV-GOSISDBHSA-N 0 0 404.923 3.350 50 30 HGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1C#N ZINC000007579846 569269481 /nfs/dbraw/zinc/26/94/81/569269481.db2.gz PIKDXPIYQUSNCW-UHFFFAOYSA-N 0 0 415.457 3.219 50 30 HGEARN COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1 ZINC000003372219 569278546 /nfs/dbraw/zinc/27/85/46/569278546.db2.gz KHLBGDKAWNIMHP-UHFFFAOYSA-N 0 0 420.381 3.412 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccco1 ZINC000002522427 569282848 /nfs/dbraw/zinc/28/28/48/569282848.db2.gz GOSWGCPKFFULJN-UHFFFAOYSA-N 0 0 400.460 3.472 50 30 HGEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000252586477 569294878 /nfs/dbraw/zinc/29/48/78/569294878.db2.gz QHLRBVOSMWBPDF-DENIHFKCSA-N 0 0 419.525 3.463 50 30 HGEARN N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1 ZINC000002201981 569295533 /nfs/dbraw/zinc/29/55/33/569295533.db2.gz MOTJSQJREWACSM-YVTGISGXSA-N 0 0 423.497 3.041 50 30 HGEARN COC(=O)/C(=N\Nc1cccc(C)c1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002206671 569296705 /nfs/dbraw/zinc/29/67/05/569296705.db2.gz ZVUWLECZEQBXHQ-PTGBLXJZSA-N 0 0 411.487 3.490 50 30 HGEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000007739734 569305358 /nfs/dbraw/zinc/30/53/58/569305358.db2.gz AWZFGUUMPQBYAI-VFNWGFHPSA-N 0 0 416.478 3.042 50 30 HGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccccc3)C2=O)cc1 ZINC000252638192 569317510 /nfs/dbraw/zinc/31/75/10/569317510.db2.gz XZXKNQMGXRVEDQ-SFHVURJKSA-N 0 0 410.499 3.399 50 30 HGEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1C ZINC000252666465 569319027 /nfs/dbraw/zinc/31/90/27/569319027.db2.gz BOKQCEMUVAQQBS-UHFFFAOYSA-N 0 0 411.465 3.289 50 30 HGEARN Cc1c(C#N)c(=O)n(C)c(N2CCCC2)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002246291 569324200 /nfs/dbraw/zinc/32/42/00/569324200.db2.gz HCSRYIZSWWYRST-SXGWCWSVSA-N 0 0 416.572 3.023 50 30 HGEARN COc1cc(/C=N/n2c(C)nc3c4cc(C)ccc4[nH]c3c2=O)cc(OC)c1OC ZINC000002272927 569327499 /nfs/dbraw/zinc/32/74/99/569327499.db2.gz LDBKMKTZSFBCOX-FOKLQQMPSA-N 0 0 406.442 3.403 50 30 HGEARN C=CCOC(=O)COc1cc2oc(=O)c(CCC(=O)OCC)c(C)c2cc1Cl ZINC000002337359 569376121 /nfs/dbraw/zinc/37/61/21/569376121.db2.gz URMAJZBARSMLQP-UHFFFAOYSA-N 0 0 408.834 3.359 50 30 HGEARN CCOc1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000002355365 569385364 /nfs/dbraw/zinc/38/53/64/569385364.db2.gz XIFUKMWDPMMRCP-SFHVURJKSA-N 0 0 417.469 3.111 50 30 HGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1OC ZINC000009409747 569392638 /nfs/dbraw/zinc/39/26/38/569392638.db2.gz JMWVTYGHSYDLNT-UHFFFAOYSA-N 0 0 424.482 3.254 50 30 HGEARN C=CCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002392479 569393996 /nfs/dbraw/zinc/39/39/96/569393996.db2.gz PWPZLJWJNILONP-UVHMKAGCSA-N 0 0 409.453 3.446 50 30 HGEARN N#Cc1ncccc1S(=O)(=O)N1CCN(Cc2ccccc2)C2(CCCCC2)C1 ZINC000225439204 569396716 /nfs/dbraw/zinc/39/67/16/569396716.db2.gz WBNJQYKWRBKDFC-UHFFFAOYSA-N 0 0 410.543 3.163 50 30 HGEARN COc1ccc2nc3c(cc(C#N)c4nc5cc(OC)c(OC)cc5c(=O)n43)cc2c1 ZINC000012633090 569402247 /nfs/dbraw/zinc/40/22/47/569402247.db2.gz YQWGYRDGAVQZRL-UHFFFAOYSA-N 0 0 412.405 3.447 50 30 HGEARN CCCOc1ccc(-c2nc(SC)nc(N3CCN(C)CC3)c2C#N)cc1OC ZINC000019820452 569430753 /nfs/dbraw/zinc/43/07/53/569430753.db2.gz OIBHQODDBBWDKC-UHFFFAOYSA-N 0 0 413.547 3.286 50 30 HGEARN CC(C)OC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000019852912 569431042 /nfs/dbraw/zinc/43/10/42/569431042.db2.gz AGTXHUJXODQPGU-UHFFFAOYSA-N 0 0 400.485 3.139 50 30 HGEARN CNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N ZINC000008843606 571124421 /nfs/dbraw/zinc/12/44/21/571124421.db2.gz SXHXZRDOFKOFCM-UHFFFAOYSA-N 0 0 411.405 3.494 50 30 HGEARN Cc1cccc(C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)C(C)C)c1 ZINC000039658900 571134084 /nfs/dbraw/zinc/13/40/84/571134084.db2.gz PTYGIWKNXCKTSW-OXQOHEQNSA-N 0 0 407.470 3.192 50 30 HGEARN N#Cc1ccc(CN(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC(F)(F)F)cc1 ZINC000040118705 571175056 /nfs/dbraw/zinc/17/50/56/571175056.db2.gz YXCZFNRIFZOKLX-UHFFFAOYSA-N 0 0 418.331 3.084 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(O)c(OC)c3)C2)cc1 ZINC000009087329 571219765 /nfs/dbraw/zinc/21/97/65/571219765.db2.gz WXVOWLFHLDTAFR-NYHFZMIOSA-N 0 0 418.453 3.417 50 30 HGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000009374128 571252665 /nfs/dbraw/zinc/25/26/65/571252665.db2.gz JYOCBOZYLLLUCE-FQEVSTJZSA-N 0 0 409.438 3.182 50 30 HGEARN C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O ZINC000009396688 571254597 /nfs/dbraw/zinc/25/45/97/571254597.db2.gz SQWMHPVAWDOYRT-LJQANCHMSA-N 0 0 417.252 3.271 50 30 HGEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009423569 571257599 /nfs/dbraw/zinc/25/75/99/571257599.db2.gz CQSFVEWVAWQBJV-CMQBPOAVSA-N 0 0 410.561 3.123 50 30 HGEARN C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O ZINC000009631895 571274789 /nfs/dbraw/zinc/27/47/89/571274789.db2.gz PBOYCGJSNIVQSK-LJQANCHMSA-N 0 0 417.252 3.271 50 30 HGEARN O=C(Nc1ccc(Cl)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860277 571288670 /nfs/dbraw/zinc/28/86/70/571288670.db2.gz TUMXNZWZQGDYCU-HZPDHXFCSA-N 0 0 421.931 3.082 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944511 571291268 /nfs/dbraw/zinc/29/12/68/571291268.db2.gz YWUTWXVMECWRTA-NWDGAFQWSA-N 0 0 419.576 3.383 50 30 HGEARN N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2 ZINC000010186978 571296025 /nfs/dbraw/zinc/29/60/25/571296025.db2.gz ZACVGIBKMYYXTO-CQSZACIVSA-N 0 0 421.569 3.352 50 30 HGEARN Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1 ZINC000012755681 132366707 /nfs/dbraw/zinc/36/67/07/132366707.db2.gz OXXRGDPLOXGOLH-UHFFFAOYSA-N 0 0 419.529 3.192 50 30 HGEARN CCCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000013775592 132459393 /nfs/dbraw/zinc/45/93/93/132459393.db2.gz MSKOLYZIXYBVKO-UHFFFAOYSA-N 0 0 419.547 3.077 50 30 HGEARN C/N=C1\S/C(=C\c2c(C)n(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1C ZINC000225385958 518572949 /nfs/dbraw/zinc/57/29/49/518572949.db2.gz HQHOVAREJMNCMW-ALUZUPNRSA-N 0 0 422.510 3.391 50 30 HGEARN C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000000870312 518647528 /nfs/dbraw/zinc/64/75/28/518647528.db2.gz HMHUEFJWIPGUKA-UHFFFAOYSA-N 0 0 401.532 3.144 50 30 HGEARN C=CCN1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020647176 518844952 /nfs/dbraw/zinc/84/49/52/518844952.db2.gz LIXHFVDDWWYJAI-LJQANCHMSA-N 0 0 405.351 3.289 50 30 HGEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)CC1 ZINC000033274699 518883974 /nfs/dbraw/zinc/88/39/74/518883974.db2.gz YYCKTMGLLBOHLY-UHFFFAOYSA-N 0 0 400.500 3.220 50 30 HGEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000021712268 518919657 /nfs/dbraw/zinc/91/96/57/518919657.db2.gz HRQIEYPGOIWAJP-IBGZPJMESA-N 0 0 411.889 3.499 50 30 HGEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000021712169 518929349 /nfs/dbraw/zinc/92/93/49/518929349.db2.gz PUKGWJCZMYSLFK-LJQANCHMSA-N 0 0 411.889 3.499 50 30 HGEARN C=CCNC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4cccc(OC)c4)c3[nH]2)C1 ZINC000049421330 518929716 /nfs/dbraw/zinc/92/97/16/518929716.db2.gz WGZTWJJHHNGSJC-HNNXBMFYSA-N 0 0 424.526 3.179 50 30 HGEARN C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(C)cc3)C[C@@H]12 ZINC000035871053 518930973 /nfs/dbraw/zinc/93/09/73/518930973.db2.gz KHMLHENAFCXDJD-UNMCSNQZSA-N 0 0 406.486 3.073 50 30 HGEARN C=CCOC[C@H](O)CN(CCC(C)C)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036159397 518992440 /nfs/dbraw/zinc/99/24/40/518992440.db2.gz LVPJYWCUDRPXIB-MRXNPFEDSA-N 0 0 419.591 3.275 50 30 HGEARN C=CCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 ZINC000012588877 519074795 /nfs/dbraw/zinc/07/47/95/519074795.db2.gz GPTTXPAEYHXSNX-FQEVSTJZSA-N 0 0 400.500 3.281 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCC)c(OCC)c1 ZINC000046017879 519079469 /nfs/dbraw/zinc/07/94/69/519079469.db2.gz OYUWNHCASPBDTI-AWEZNQCLSA-N 0 0 415.515 3.330 50 30 HGEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(F)c(Br)c1 ZINC000049735332 519079566 /nfs/dbraw/zinc/07/95/66/519079566.db2.gz XKDUKRCBXNDJNW-JTQLQIEISA-N 0 0 424.295 3.434 50 30 HGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(Br)ccc1OC)CC(=O)N2 ZINC000021784381 519080408 /nfs/dbraw/zinc/08/04/08/519080408.db2.gz WGHDZKGMJISETF-LLVKDONJSA-N 0 0 422.304 3.293 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccccc2Cl)c1=O ZINC000037558486 519156871 /nfs/dbraw/zinc/15/68/71/519156871.db2.gz RFNNGFJJSGQEDQ-UHFFFAOYSA-N 0 0 417.856 3.108 50 30 HGEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(-c2ccccc2Cl)c1=O ZINC000037558479 519157791 /nfs/dbraw/zinc/15/77/91/519157791.db2.gz SNGATYBONWIGEF-UHFFFAOYSA-N 0 0 422.872 3.245 50 30 HGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(SC)cc3)no2)c1=O ZINC000038652749 519161761 /nfs/dbraw/zinc/16/17/61/519161761.db2.gz OOKQCJMKWPDBNJ-UHFFFAOYSA-N 0 0 406.467 3.169 50 30 HGEARN C=CCn1c(C(=O)NCCc2cccs2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031374 519166104 /nfs/dbraw/zinc/16/61/04/519166104.db2.gz NWXXYJUMZZHIAS-UHFFFAOYSA-N 0 0 417.556 3.112 50 30 HGEARN C=CCn1c(C2CC2)nn(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1=S ZINC000026642091 519174596 /nfs/dbraw/zinc/17/45/96/519174596.db2.gz INJYKQJUCUQKRG-UHFFFAOYSA-N 0 0 401.511 3.032 50 30 HGEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc([N+](=O)[O-])s2)nc1C ZINC000024866171 519197248 /nfs/dbraw/zinc/19/72/48/519197248.db2.gz NWVFUHMLWBSAJL-UHFFFAOYSA-N 0 0 408.490 3.407 50 30 HGEARN C=CCn1c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nnc1-c1ccc(OC)cc1 ZINC000040127452 519238510 /nfs/dbraw/zinc/23/85/10/519238510.db2.gz WYBPVJLNALLQKO-UHFFFAOYSA-N 0 0 419.470 3.052 50 30 HGEARN C=CCn1c2c(cc(F)cc2F)s/c1=N\C(=O)c1ccccc1S(C)(=O)=O ZINC000101041728 519259852 /nfs/dbraw/zinc/25/98/52/519259852.db2.gz UPCIPQPABUZHBG-UZYVYHOESA-N 0 0 408.451 3.312 50 30 HGEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccc(S(C)(=O)=O)cc1 ZINC000009656682 519267726 /nfs/dbraw/zinc/26/77/26/519267726.db2.gz GMDAXOPCBJIWRW-UHFFFAOYSA-N 0 0 401.513 3.357 50 30 HGEARN CC(=O)C1=C(OC(=O)c2ccc(F)cc2)c2ccccc2S(=O)(=O)N1C(C)C ZINC000020894036 519370105 /nfs/dbraw/zinc/37/01/05/519370105.db2.gz SJBFTJBQHYLETM-UHFFFAOYSA-N 0 0 403.431 3.353 50 30 HGEARN CCNC(=S)N/N=C/c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000001085654 519902492 /nfs/dbraw/zinc/90/24/92/519902492.db2.gz AYKWHKFNXMYPCO-SRZZPIQSSA-N 0 0 402.476 3.309 50 30 HGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F ZINC000020029065 520210437 /nfs/dbraw/zinc/21/04/37/520210437.db2.gz DNONYFKEVARLFG-OEPMTFCVSA-N 0 0 415.461 3.392 50 30 HGEARN CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1 ZINC000085434207 520273319 /nfs/dbraw/zinc/27/33/19/520273319.db2.gz CLHXIEIWAWFWPG-UHFFFAOYSA-N 0 0 404.942 3.352 50 30 HGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001082003 520824685 /nfs/dbraw/zinc/82/46/85/520824685.db2.gz KOGOULSZJIEAKJ-UZLBHIALSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001082016 520825324 /nfs/dbraw/zinc/82/53/24/520825324.db2.gz NNGAAJKUIHBCSP-OXQOHEQNSA-N 0 0 412.442 3.285 50 30 biogenic HGEARN CCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(CC#N)cc2)c(Br)c1 ZINC000032770655 521531350 /nfs/dbraw/zinc/53/13/50/521531350.db2.gz KMSBPMUDYJBBNJ-UHFFFAOYSA-N 0 0 424.272 3.460 50 30 HGEARN CCS(=O)(=O)N1CCC(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)CC1 ZINC000032899006 521661311 /nfs/dbraw/zinc/66/13/11/521661311.db2.gz DWSYYMFXQHRHMG-UHFFFAOYSA-N 0 0 412.511 3.330 50 30 HGEARN CO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)O1 ZINC000257358171 521767388 /nfs/dbraw/zinc/76/73/88/521767388.db2.gz RZXSSIOLRGVQEQ-VGKNSHOHSA-N 0 0 418.530 3.164 50 30 HGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3C)c2C)c1 ZINC000044040129 521800341 /nfs/dbraw/zinc/80/03/41/521800341.db2.gz MLILCUQPWRXXHM-UHFFFAOYSA-N 0 0 403.438 3.105 50 30 HGEARN COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000017720646 522165945 /nfs/dbraw/zinc/16/59/45/522165945.db2.gz RYWFTNOOUZJXNY-OAQYLSRUSA-N 0 0 418.449 3.482 50 30 biogenic,in-vitro HGEARN COC(=O)C(C(=O)CSc1ccc2c(c1)OCCCO2)=C1Nc2ccccc2N1 ZINC000025510665 522746207 /nfs/dbraw/zinc/74/62/07/522746207.db2.gz AOUHTRJKEGDJII-UHFFFAOYSA-N 0 0 412.467 3.431 50 30 HGEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)ccc1O ZINC000044919438 522916062 /nfs/dbraw/zinc/91/60/62/522916062.db2.gz BJCBZAFVHCAJBI-HXUWFJFHSA-N 0 0 401.426 3.397 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1OC ZINC000013122344 523564771 /nfs/dbraw/zinc/56/47/71/523564771.db2.gz DVWCXYWEHYORHG-FQEVSTJZSA-N 0 0 420.421 3.470 50 30 HGEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722016 523894167 /nfs/dbraw/zinc/89/41/67/523894167.db2.gz ZWTYEDOUCIBHDH-QFIPXVFZSA-N 0 0 411.527 3.491 50 30 HGEARN Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c1 ZINC000040134734 524168767 /nfs/dbraw/zinc/16/87/67/524168767.db2.gz DOADPDXZMPJHKK-ATJXCDBQSA-N 0 0 415.515 3.134 50 30 HGEARN COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000020767292 524494250 /nfs/dbraw/zinc/49/42/50/524494250.db2.gz BXXSKXHMMCTSOW-UHFFFAOYSA-N 0 0 416.909 3.193 50 30 HGEARN Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 ZINC000040134664 525460559 /nfs/dbraw/zinc/46/05/59/525460559.db2.gz QVXWIAZJOZMLRQ-AEKNLGIRSA-N 0 0 415.515 3.214 50 30 HGEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(O)cc3)c2c1 ZINC000008024141 525491097 /nfs/dbraw/zinc/49/10/97/525491097.db2.gz PBELYEMCOBORCG-OAQYLSRUSA-N 0 0 406.438 3.409 50 30 HGEARN CSc1cc(NNC(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)ncn1 ZINC000328594537 525944577 /nfs/dbraw/zinc/94/45/77/525944577.db2.gz RTLUHOWVYORKOP-HNNXBMFYSA-N 0 0 415.519 3.190 50 30 HGEARN C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N(CCC#N)c1ccccc1 ZINC000026335630 526001254 /nfs/dbraw/zinc/00/12/54/526001254.db2.gz AJQRPCSNVLYPII-QGZVFWFLSA-N 0 0 421.526 3.242 50 30 HGEARN N#CCCN(C(=O)CN1CCC[C@H](c2nnc3n2CCCCC3)C1)c1ccccc1 ZINC000032894948 526448317 /nfs/dbraw/zinc/44/83/17/526448317.db2.gz GUMREQGSSRZXBO-IBGZPJMESA-N 0 0 406.534 3.131 50 30 HGEARN N#CCSc1ccccc1NC(=O)CNc1cccc(-c2nnnn2C2CC2)c1 ZINC000012522120 526477129 /nfs/dbraw/zinc/47/71/29/526477129.db2.gz VSSWDLZPSZMPST-UHFFFAOYSA-N 0 0 405.487 3.341 50 30 HGEARN N#Cc1c(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)sc2c1CCCCC2 ZINC000032738044 526527447 /nfs/dbraw/zinc/52/74/47/526527447.db2.gz GAKKBPSTWDBBQH-UHFFFAOYSA-N 0 0 414.531 3.472 50 30 HGEARN N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)COc1ccccc1C#N)CCCC2 ZINC000033143958 526531362 /nfs/dbraw/zinc/53/13/62/526531362.db2.gz YDYCVDPWGLUBTC-KRWDZBQOSA-N 0 0 404.470 3.307 50 30 HGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3ccccc3n2)CC1 ZINC000032768386 526749065 /nfs/dbraw/zinc/74/90/65/526749065.db2.gz PNASFHGACVYKSD-UHFFFAOYSA-N 0 0 420.494 3.146 50 30 HGEARN Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040287674 526752988 /nfs/dbraw/zinc/75/29/88/526752988.db2.gz YNZUPZGTFPSABQ-UHFFFAOYSA-N 0 0 404.492 3.280 50 30 HGEARN Clc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1Cl ZINC000032921001 526940831 /nfs/dbraw/zinc/94/08/31/526940831.db2.gz XFAUUIXITXPMEY-MTJSOVHGSA-N 0 0 422.320 3.061 50 30 HGEARN O=C1C(=O)C(Br)=C(Br)C(Br)=C1Br ZINC000001648358 526949277 /nfs/dbraw/zinc/94/92/77/526949277.db2.gz DXKHBLYQXDEINJ-UHFFFAOYSA-N 0 0 423.680 3.141 50 30 HGEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1F)OC[C@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000035124000 527159785 /nfs/dbraw/zinc/15/97/85/527159785.db2.gz DRXWYFJXPPFMLP-IUODEOHRSA-N 0 0 420.890 3.298 50 30 HGEARN O=C(Cc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013096761 527253643 /nfs/dbraw/zinc/25/36/43/527253643.db2.gz DGEBSSZNPUDCLT-UHFFFAOYSA-N 0 0 407.495 3.492 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000013176226 527274774 /nfs/dbraw/zinc/27/47/74/527274774.db2.gz VAALHCITPYDXEV-WFJJUKAGSA-N 0 0 420.943 3.184 50 30 HGEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc(O)c3)nc(N3CCCC3)n2)cc1 ZINC000252590130 527369047 /nfs/dbraw/zinc/36/90/47/527369047.db2.gz APGUYRIISVKQLA-UHFFFAOYSA-N 0 0 420.433 3.275 50 30 HGEARN COc1ccc(N2CCN(c3oc(COc4ccccc4OC)nc3C#N)CC2)cc1 ZINC000000730241 536704158 /nfs/dbraw/zinc/70/41/58/536704158.db2.gz LXICVCPPFYNXBJ-UHFFFAOYSA-N 0 0 420.469 3.469 50 30 HGEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000000707247 557064607 /nfs/dbraw/zinc/06/46/07/557064607.db2.gz VRLKODFHMHKDIM-QQNJPBSNSA-N 0 0 423.424 3.165 50 30 HGEARN O=C(NOC(=O)c1ccccc1I)c1ccc(Cl)cc1 ZINC000001220271 557248242 /nfs/dbraw/zinc/24/82/42/557248242.db2.gz NYBNABDRBKDRDC-UHFFFAOYSA-N 0 0 401.587 3.446 50 30 HGEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000002247554 557331076 /nfs/dbraw/zinc/33/10/76/557331076.db2.gz TYVQKFDBSCKBSF-VULFUBBASA-N 0 0 416.485 3.124 50 30 HGEARN COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000002568880 557357181 /nfs/dbraw/zinc/35/71/81/557357181.db2.gz NLMINIYSEJDYAM-PXLXIMEGSA-N 0 0 410.451 3.227 50 30 HGEARN CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2Cl)cc1 ZINC000003295402 557469114 /nfs/dbraw/zinc/46/91/14/557469114.db2.gz CUIRNNSGPFQQJO-MRXNPFEDSA-N 0 0 400.847 3.280 50 30 HGEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)c1 ZINC000004099291 557513444 /nfs/dbraw/zinc/51/34/44/557513444.db2.gz ZZIOCPYRDFGCSS-YOEHRIQHSA-N 0 0 423.465 3.422 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)o1 ZINC000004764748 557595904 /nfs/dbraw/zinc/59/59/04/557595904.db2.gz ZBNYTMQKGXKZNF-WQFAYQGZSA-N 0 0 401.459 3.153 50 30 HGEARN COc1ccc(O)c(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000005008062 557624918 /nfs/dbraw/zinc/62/49/18/557624918.db2.gz PWLWWJGOTGVCOO-PXLXIMEGSA-N 0 0 411.510 3.012 50 30 HGEARN COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1F ZINC000005030261 557628020 /nfs/dbraw/zinc/62/80/20/557628020.db2.gz RTXZEZZDURWWBY-UXHMZNKVSA-N 0 0 414.462 3.148 50 30 HGEARN CN(C)/C(=N\c1ccc(I)cc1)P(=O)(N(C)C)N(C)C ZINC000005341961 557645849 /nfs/dbraw/zinc/64/58/49/557645849.db2.gz VBJXOLVHNAAWOX-FYWRMAATSA-N 0 0 408.224 3.157 50 30 HGEARN O=S(=O)(/N=C(/NC(=S)NNc1ccccc1)c1ccccc1)c1ccccc1 ZINC000006198874 557693755 /nfs/dbraw/zinc/69/37/55/557693755.db2.gz IDBGIKCNHQOHGV-UHFFFAOYSA-N 0 0 410.524 3.313 50 30 HGEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1C ZINC000002439197 557711690 /nfs/dbraw/zinc/71/16/90/557711690.db2.gz RSKHOWSJOYRMMZ-FQEVSTJZSA-N 0 0 422.510 3.122 50 30 HGEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccncc3)ccc2O1 ZINC000006694142 557715435 /nfs/dbraw/zinc/71/54/35/557715435.db2.gz IBJSSLZMMNXSDI-XQAUZQBESA-N 0 0 420.465 3.162 50 30 HGEARN CCc1nc(CC#N)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1cccc(C)c1 ZINC000006833000 557726303 /nfs/dbraw/zinc/72/63/03/557726303.db2.gz KBROJLJGPNQEME-UHFFFAOYSA-N 0 0 405.546 3.309 50 30 HGEARN COc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000002729845 557753934 /nfs/dbraw/zinc/75/39/34/557753934.db2.gz ZKUAOGINMIPJMJ-HLGQQVFSSA-N 0 0 417.918 3.398 50 30 HGEARN O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccn(C(F)F)n1 ZINC000002778087 557761062 /nfs/dbraw/zinc/76/10/62/557761062.db2.gz WXIPDQFHYJOIKF-UHFFFAOYSA-N 0 0 407.249 3.471 50 30 HGEARN CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1 ZINC000009356385 557839025 /nfs/dbraw/zinc/83/90/25/557839025.db2.gz SLLNQSLHRLPHFJ-IBGZPJMESA-N 0 0 421.545 3.422 50 30 HGEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc(Br)c1O ZINC000009971067 557852827 /nfs/dbraw/zinc/85/28/27/557852827.db2.gz UPTQPZOMWNXZDI-OAHLLOKOSA-N 0 0 419.279 3.413 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000004335313 558273344 /nfs/dbraw/zinc/27/33/44/558273344.db2.gz NAQBCRAHCFNUMH-YOSPKHMWSA-N 0 0 407.344 3.251 50 30 HGEARN C=CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000003663494 558434323 /nfs/dbraw/zinc/43/43/23/558434323.db2.gz GJBVLRHBVOEKFU-UHFFFAOYSA-N 0 0 424.526 3.427 50 30 HGEARN C[C@H]1Cc2cc(C3=NN/C(=N\c4ccccc4F)SC3)ccc2N1S(C)(=O)=O ZINC000012986116 558495428 /nfs/dbraw/zinc/49/54/28/558495428.db2.gz XEGMIMQFIGRKGZ-LBPRGKRZSA-N 0 0 418.519 3.265 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000013110884 558515418 /nfs/dbraw/zinc/51/54/18/558515418.db2.gz DWGHXWMOPDZXGE-LJQANCHMSA-N 0 0 406.417 3.086 50 30 HGEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000013208363 558525673 /nfs/dbraw/zinc/52/56/73/558525673.db2.gz ZNHUHJRIVIWLDP-HXUWFJFHSA-N 0 0 411.454 3.406 50 30 HGEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000013423880 558532112 /nfs/dbraw/zinc/53/21/12/558532112.db2.gz PEUKKNBVCVXXGO-JEBJBBSMSA-N 0 0 411.483 3.453 50 30 HGEARN CC(=O)Nc1ccc(C(C)N=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1 ZINC000004474186 558599262 /nfs/dbraw/zinc/59/92/62/558599262.db2.gz PFJRSNCAWMIOOT-RWPZCVJISA-N 0 0 418.505 3.344 50 30 HGEARN COc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1OC ZINC000004474095 558599328 /nfs/dbraw/zinc/59/93/28/558599328.db2.gz CXRDYYFAPZQJOL-WSDLNYQXSA-N 0 0 411.441 3.284 50 30 HGEARN C[C@@H]1Oc2c(cccc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)[C@@H]1C ZINC000014116679 558621540 /nfs/dbraw/zinc/62/15/40/558621540.db2.gz ZCYSZGHOUBRBAI-KGLIPLIRSA-N 0 0 413.499 3.294 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000004541047 558662416 /nfs/dbraw/zinc/66/24/16/558662416.db2.gz RGDVKDOJFJVFGR-HXUWFJFHSA-N 0 0 411.454 3.242 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccn1)c1ccc(Cl)cc1Cl ZINC000015109813 558723616 /nfs/dbraw/zinc/72/36/16/558723616.db2.gz AQVJPMXXVSAGRG-INIZCTEOSA-N 0 0 407.253 3.349 50 30 HGEARN C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000017082623 558814793 /nfs/dbraw/zinc/81/47/93/558814793.db2.gz ZYBTVOCIUWDETD-LSHDLFTRSA-N 0 0 403.357 3.029 50 30 HGEARN Cc1ccccc1OCc1ccc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)o1 ZINC000017090257 558818958 /nfs/dbraw/zinc/81/89/58/558818958.db2.gz CQTWPBIEXYYULV-NDENLUEZSA-N 0 0 415.427 3.388 50 30 HGEARN COc1cc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc(OC)c1OC ZINC000004599601 558835359 /nfs/dbraw/zinc/83/53/59/558835359.db2.gz BYEFXSOOZZJRLG-LFVJCYFKSA-N 0 0 424.501 3.145 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000013692383 558856198 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3.394 50 30 HGEARN N=C(N/N=C/c1ccc(Cl)cc1)S[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000100031307 559113294 /nfs/dbraw/zinc/11/32/94/559113294.db2.gz NPZKNYZRDCHNQK-CNPYVQQSSA-N 0 0 400.891 3.259 50 30 HGEARN CCN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100077851 559129681 /nfs/dbraw/zinc/12/96/81/559129681.db2.gz CUKKVGBNYCHXHR-QGZVFWFLSA-N 0 0 415.446 3.217 50 30 HGEARN CCOC(=O)C(=C(C)N)C(=O)CSc1nnc(Cc2cccc3ccccc32)o1 ZINC000100159152 559131253 /nfs/dbraw/zinc/13/12/53/559131253.db2.gz FLZMKGKLLMOEEV-CPNJWEJPSA-N 0 0 411.483 3.271 50 30 HGEARN CC(C)C[C@@H](C(=O)[C@@H](C#N)c1nc2ccccc2n1C)N1C(=O)c2ccccc2C1=O ZINC000004865229 559193682 /nfs/dbraw/zinc/19/36/82/559193682.db2.gz STGILXJDVWHAOU-XLIONFOSSA-N 0 0 414.465 3.460 50 30 HGEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 ZINC000004976495 559220194 /nfs/dbraw/zinc/22/01/94/559220194.db2.gz VRKPGUCVVZKNKD-UHFFFAOYSA-N 0 0 410.528 3.420 50 30 HGEARN COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1 ZINC000005000354 559226467 /nfs/dbraw/zinc/22/64/67/559226467.db2.gz UMYSFVPYGSTQHX-UHFFFAOYSA-N 0 0 404.426 3.496 50 30 HGEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000011907326 559266835 /nfs/dbraw/zinc/26/68/35/559266835.db2.gz UISHXNVLDBBONJ-SZFSDLTGSA-N 0 0 404.916 3.127 50 30 HGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000005266482 560552971 /nfs/dbraw/zinc/55/29/71/560552971.db2.gz NGBAGDFDUXOZTD-ZSBAHVMLSA-N 0 0 420.600 3.297 50 30 HGEARN N#Cc1ccsc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000005298933 560563863 /nfs/dbraw/zinc/56/38/63/560563863.db2.gz QJCRAYYLVSCKJS-SNVBAGLBSA-N 0 0 401.922 3.126 50 30 HGEARN CC(=O)c1cccc(N2C(=NC(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005321555 560568204 /nfs/dbraw/zinc/56/82/04/560568204.db2.gz LWQMERIBLJRVOF-ZEYQEJGOSA-N 0 0 420.556 3.071 50 30 HGEARN COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005321903 560568289 /nfs/dbraw/zinc/56/82/89/560568289.db2.gz LSVJOVRKUPKVMV-MYLWSRITSA-N 0 0 422.572 3.267 50 30 HGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1 ZINC000005323177 560568646 /nfs/dbraw/zinc/56/86/46/560568646.db2.gz QOFMWFPHERWBNC-PQKGRCELSA-N 0 0 405.328 3.005 50 30 HGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005369921 560572906 /nfs/dbraw/zinc/57/29/06/560572906.db2.gz GDFANZOIQAAIPC-WFDFJMSYSA-N 0 0 407.344 3.251 50 30 HGEARN C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(CC)ccc34)cc2C1=O ZINC000005569585 560616872 /nfs/dbraw/zinc/61/68/72/560616872.db2.gz HBJCSBSIIWNDDA-UHFFFAOYSA-N 0 0 417.417 3.494 50 30 HGEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(F)cc2)S1 ZINC000005612552 560630818 /nfs/dbraw/zinc/63/08/18/560630818.db2.gz MXHDVONMCIJKFB-FQIOEHTJSA-N 0 0 414.462 3.175 50 30 HGEARN C#CCn1c2c(cccc2F)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100877834 560761854 /nfs/dbraw/zinc/76/18/54/560761854.db2.gz LZPLFEDCTVPLRD-XDOYNYLZSA-N 0 0 400.431 3.242 50 30 HGEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100895765 560762221 /nfs/dbraw/zinc/76/22/21/560762221.db2.gz CQQXHCXCOFJFCM-RABLAQOOSA-N 0 0 415.540 3.434 50 30 HGEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101062487 560768958 /nfs/dbraw/zinc/76/89/58/560768958.db2.gz VUJAYWXALIEEBL-DPEHCCBOSA-N 0 0 417.215 3.409 50 30 HGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccnc2)cc1OC ZINC000018197297 560782765 /nfs/dbraw/zinc/78/27/65/560782765.db2.gz XXTNZODYTMDHIT-LIRRHRJNSA-N 0 0 418.453 3.486 50 30 HGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccs3)C2)cc1OC ZINC000018198921 560783740 /nfs/dbraw/zinc/78/37/40/560783740.db2.gz UVIQTFSHOLETCT-BLVKFPJESA-N 0 0 423.498 3.355 50 30 HGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)s1 ZINC000102529633 560813024 /nfs/dbraw/zinc/81/30/24/560813024.db2.gz XEIKTLXNFRJNJG-GHNGSUTGSA-N 0 0 422.510 3.468 50 30 HGEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102647669 560818965 /nfs/dbraw/zinc/81/89/65/560818965.db2.gz FFVCHWSYPFFTMT-YRMZEZPQSA-N 0 0 412.511 3.415 50 30 HGEARN COc1ccc(C=Nn2cc(O)c(-c3nc4ccccc4[nH]3)c2N)c(OC)c1OC ZINC000102727480 560822020 /nfs/dbraw/zinc/82/20/20/560822020.db2.gz IFQMZNNEDWNXAU-GJOJOWEBSA-N 0 0 407.430 3.185 50 30 HGEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102799072 560828170 /nfs/dbraw/zinc/82/81/70/560828170.db2.gz FLKMWCAMXPPAFF-LFVOPCPISA-N 0 0 415.442 3.151 50 30 HGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102799960 560828394 /nfs/dbraw/zinc/82/83/94/560828394.db2.gz ADCHSNNWYTYDIP-FPUHYBSFSA-N 0 0 408.410 3.196 50 30 HGEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102800317 560828561 /nfs/dbraw/zinc/82/85/61/560828561.db2.gz VOUGOEHXSYVQBN-NHFXJNLRSA-N 0 0 411.454 3.167 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1C ZINC000102873925 560830333 /nfs/dbraw/zinc/83/03/33/560830333.db2.gz NBFHTNCTGSMPAT-JBCNATCCSA-N 0 0 415.449 3.416 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102874799 560830427 /nfs/dbraw/zinc/83/04/27/560830427.db2.gz LHSKBOMDAUCTKR-XGALWYBDSA-N 0 0 423.465 3.305 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102935248 560835680 /nfs/dbraw/zinc/83/56/80/560835680.db2.gz CWVNIWKQCCELTN-UYAGBXLBSA-N 0 0 409.438 3.002 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1 ZINC000104220730 560850047 /nfs/dbraw/zinc/85/00/47/560850047.db2.gz JVTATFOSDZREDY-YDJIHCHBSA-N 0 0 410.470 3.245 50 30 HGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1 ZINC000015019518 560852203 /nfs/dbraw/zinc/85/22/03/560852203.db2.gz AWROYUZTVVLROC-LLVKDONJSA-N 0 0 401.521 3.059 50 30 HGEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NC[C@@H]1CCCO1 ZINC000046132169 568428171 /nfs/dbraw/zinc/42/81/71/568428171.db2.gz DLPHRYWBBUGJIJ-IBGZPJMESA-N 0 0 410.518 3.447 50 30 HGEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(OC)c2)NCc2ccccn2)c1 ZINC000046126159 568428584 /nfs/dbraw/zinc/42/85/84/568428584.db2.gz DIWVJEBBYAJGQM-UHFFFAOYSA-N 0 0 418.453 3.275 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@H]2CCCO2)c1 ZINC000046129526 568429118 /nfs/dbraw/zinc/42/91/18/568429118.db2.gz XZRBJNNEAQQYMQ-GOSISDBHSA-N 0 0 413.474 3.089 50 30 HGEARN COc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@@H]2CCCO2)c1 ZINC000046129522 568429152 /nfs/dbraw/zinc/42/91/52/568429152.db2.gz XZRBJNNEAQQYMQ-SFHVURJKSA-N 0 0 413.474 3.089 50 30 HGEARN COc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@H]2CCCO2)cc1 ZINC000046130933 568429329 /nfs/dbraw/zinc/42/93/29/568429329.db2.gz NLLMQBGXMMTSIZ-HXUWFJFHSA-N 0 0 410.474 3.031 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130937 568429335 /nfs/dbraw/zinc/42/93/35/568429335.db2.gz BEXYPJUIPNUDJW-FQEVSTJZSA-N 0 0 424.501 3.339 50 30 HGEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(F)c2)c1 ZINC000046131908 568429514 /nfs/dbraw/zinc/42/95/14/568429514.db2.gz IZGKTLMSRWGQCT-KRWDZBQOSA-N 0 0 401.438 3.220 50 30 HGEARN CCc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)cc1 ZINC000046140736 568430246 /nfs/dbraw/zinc/43/02/46/568430246.db2.gz VRJFUGUZOCAMHK-UHFFFAOYSA-N 0 0 414.937 3.433 50 30 HGEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c(C)c1 ZINC000113560251 568452731 /nfs/dbraw/zinc/45/27/31/568452731.db2.gz PZFFQFIYCUXWBP-QGZVFWFLSA-N 0 0 417.494 3.326 50 30 HGEARN Cc1cccc(-n2ncc3c4nc(CO/N=C\c5ccc(F)cc5)nn4cnc32)c1 ZINC000005219013 568455866 /nfs/dbraw/zinc/45/58/66/568455866.db2.gz NCCNOLUDIDLPSN-MRUKODCESA-N 0 0 401.405 3.461 50 30 HGEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000012324017 568471501 /nfs/dbraw/zinc/47/15/01/568471501.db2.gz ZJAYKBFBYQUNRN-SFHVURJKSA-N 0 0 408.483 3.272 50 30 HGEARN CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccco3)nc(-c3ccco3)c2CO1 ZINC000012325012 568471809 /nfs/dbraw/zinc/47/18/09/568471809.db2.gz ZELVDUPAHRNGTR-UHFFFAOYSA-N 0 0 407.426 3.353 50 30 HGEARN NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl ZINC000000808283 568487322 /nfs/dbraw/zinc/48/73/22/568487322.db2.gz SXJQGJQOTWHIPV-UHFFFAOYSA-N 0 0 401.846 3.332 50 30 HGEARN C=CCNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl ZINC000002869187 568509694 /nfs/dbraw/zinc/50/96/94/568509694.db2.gz MDPNYQMWSJFEPE-CQSZACIVSA-N 0 0 408.907 3.061 50 30 HGEARN COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)c(OC)c1 ZINC000020112678 568588896 /nfs/dbraw/zinc/58/88/96/568588896.db2.gz VFGCECIBGRFZID-SOFGYWHQSA-N 0 0 411.454 3.325 50 30 biogenic HGEARN COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccc(=O)oc4c1)N(C)CC3)OCO2 ZINC000020112948 568589225 /nfs/dbraw/zinc/58/92/25/568589225.db2.gz HARQAATWAXWOOX-GOSISDBHSA-N 0 0 419.433 3.142 50 30 biogenic HGEARN COC(=O)c1c(NC(=O)COc2csc(N)c2C#N)sc2c1CC[C@@H](C)C2 ZINC000095444402 568611473 /nfs/dbraw/zinc/61/14/73/568611473.db2.gz HHEULJROVRJCMK-SECBINFHSA-N 0 0 405.501 3.192 50 30 HGEARN C=CCn1c(SC2=NS(=O)(=O)c3ccccc32)nnc1-c1cccc(OC)c1 ZINC000095481864 568633922 /nfs/dbraw/zinc/63/39/22/568633922.db2.gz OSCRWNLEGSYDEM-UHFFFAOYSA-N 0 0 412.496 3.381 50 30 HGEARN COc1ccc(C(=O)Nc2c[nH]nc2[C@H]2CCCN(c3ncccc3C#N)C2)cc1 ZINC000095999585 568680550 /nfs/dbraw/zinc/68/05/50/568680550.db2.gz VQRFURMYOIRWRR-KRWDZBQOSA-N 0 0 402.458 3.321 50 30 HGEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4cc(C)nc4C3)c2)c1 ZINC000096007939 568683249 /nfs/dbraw/zinc/68/32/49/568683249.db2.gz XPYNBHLSFZIJLT-UHFFFAOYSA-N 0 0 414.465 3.426 50 30 HGEARN CCCCCCC[C@]1(C)NC(=O)N(C[C@H](O)COc2cccc(C(C)=O)c2)C1=O ZINC000096018749 568685676 /nfs/dbraw/zinc/68/56/76/568685676.db2.gz DVCHDWXRKOHMDV-AVRDEDQJSA-N 0 0 404.507 3.300 50 30 HGEARN N#Cc1ccccc1OCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012393184 568696442 /nfs/dbraw/zinc/69/64/42/568696442.db2.gz ZFYVIIIOBYXCHO-UHFFFAOYSA-N 0 0 403.404 3.300 50 30 HGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1 ZINC000012418384 568718664 /nfs/dbraw/zinc/71/86/64/568718664.db2.gz QNRFZANGUMQOLP-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN N#Cc1cccc(C(=O)N2CCc3nc(N4CCCC4)nc(N4CCCCC4)c3C2)c1 ZINC000096281870 568719035 /nfs/dbraw/zinc/71/90/35/568719035.db2.gz ZLKHKMNVZBHPKG-UHFFFAOYSA-N 0 0 416.529 3.137 50 30 HGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1cccnc1 ZINC000012421100 568720774 /nfs/dbraw/zinc/72/07/74/568720774.db2.gz ITBXRCQHCQECOD-UHFFFAOYSA-N 0 0 423.498 3.395 50 30 HGEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(CCO)/C(=N/c2ccccc2)S1 ZINC000000868579 568725131 /nfs/dbraw/zinc/72/51/31/568725131.db2.gz DIBZAVQAIYWUER-BWORXHKJSA-N 0 0 403.891 3.293 50 30 HGEARN Cc1ccccc1-n1c2ncn(Cc3ccccc3C#N)c2c(=O)n(CC(C)C)c1=O ZINC000034694310 568734798 /nfs/dbraw/zinc/73/47/98/568734798.db2.gz SEZAJKORYXGPTH-UHFFFAOYSA-N 0 0 413.481 3.233 50 30 HGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000005799866 568735262 /nfs/dbraw/zinc/73/52/62/568735262.db2.gz DZVSJHHTXBIVMQ-SELCWUDQSA-N 0 0 402.853 3.462 50 30 HGEARN Cc1cc(C)n2nc(N(Cc3cccc(C#N)c3)S(=O)(=O)c3ccccc3)nc2n1 ZINC000021659977 568735454 /nfs/dbraw/zinc/73/54/54/568735454.db2.gz KIHOALULHHIMTQ-UHFFFAOYSA-N 0 0 418.482 3.008 50 30 HGEARN Cc1cc(C)n2nc(N(Cc3ccc(C#N)cc3)S(=O)(=O)c3ccccc3)nc2n1 ZINC000021659978 568735487 /nfs/dbraw/zinc/73/54/87/568735487.db2.gz YHCGOUGHDAVTBM-UHFFFAOYSA-N 0 0 418.482 3.008 50 30 HGEARN CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12 ZINC000001016933 568762956 /nfs/dbraw/zinc/76/29/56/568762956.db2.gz WNACGRHPAGFFFN-UHFFFAOYSA-N 0 0 413.437 3.212 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 ZINC000001029195 568763600 /nfs/dbraw/zinc/76/36/00/568763600.db2.gz QMRVTGRPYRMNRC-UHFFFAOYSA-N 0 0 418.931 3.332 50 30 HGEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002495318 568776392 /nfs/dbraw/zinc/77/63/92/568776392.db2.gz SKJCXCBJZYCVDD-KXBFYZLASA-N 0 0 420.421 3.453 50 30 HGEARN C=CCn1c(SCn2nnc3ccccc3c2=O)nc2sc(CC)cc2c1=O ZINC000002642761 568794046 /nfs/dbraw/zinc/79/40/46/568794046.db2.gz YWDJNBAHJGPXKC-UHFFFAOYSA-N 0 0 411.512 3.061 50 30 HGEARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C2=O ZINC000002663184 568799544 /nfs/dbraw/zinc/79/95/44/568799544.db2.gz OMZVQJSWUUBMQU-YUNKPMOVSA-N 0 0 402.882 3.287 50 30 HGEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]12C ZINC000257359174 568818387 /nfs/dbraw/zinc/81/83/87/568818387.db2.gz YVPGZUWNVLRAKT-RPZQHNFCSA-N 0 0 402.462 3.026 50 30 HGEARN CCN(CC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000082055722 568819092 /nfs/dbraw/zinc/81/90/92/568819092.db2.gz QQRMMZHERYLEBF-UHFFFAOYSA-N 0 0 413.430 3.385 50 30 HGEARN COCCn1c2ccccc2nc1SCc1nc2ccccc2c(=O)n1CC#N ZINC000005902602 568828937 /nfs/dbraw/zinc/82/89/37/568828937.db2.gz FBSWDNONZOUUJX-UHFFFAOYSA-N 0 0 405.483 3.208 50 30 HGEARN CN(C)S(=O)(=O)c1cccc(/N=C2\NN=C(c3c[nH]c4ccccc43)CS2)c1 ZINC000005929935 568830015 /nfs/dbraw/zinc/83/00/15/568830015.db2.gz KYJYKIDHBJAJIV-UHFFFAOYSA-N 0 0 413.528 3.146 50 30 HGEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)c1C#N ZINC000012569623 568861591 /nfs/dbraw/zinc/86/15/91/568861591.db2.gz OPVQKYSKTFCAFK-GHTZIAJQSA-N 0 0 409.534 3.270 50 30 HGEARN N#Cc1ccccc1N1CCCN(CC(=O)NC2CCC(C(F)(F)F)CC2)CC1 ZINC000052801351 568878751 /nfs/dbraw/zinc/87/87/51/568878751.db2.gz IKBLJYYQUQLCTC-UHFFFAOYSA-N 0 0 408.468 3.308 50 30 HGEARN C[C@H]1CCCC[C@H]1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000015396056 568885207 /nfs/dbraw/zinc/88/52/07/568885207.db2.gz CRGBQEFEJRYLLU-LAUBAEHRSA-N 0 0 411.527 3.448 50 30 HGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000001252551 568909052 /nfs/dbraw/zinc/90/90/52/568909052.db2.gz GGLYQYJYSXZZGZ-IBGZPJMESA-N 0 0 411.410 3.067 50 30 HGEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O ZINC000001276166 568909866 /nfs/dbraw/zinc/90/98/66/568909866.db2.gz LEVJZJCIDPOEAA-DHRITJCHSA-N 0 0 414.469 3.427 50 30 HGEARN CCN(CCC(=O)Nc1sccc1C#N)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000031465708 568926674 /nfs/dbraw/zinc/92/66/74/568926674.db2.gz FVYYQTUTTWCJPN-UHFFFAOYSA-N 0 0 415.906 3.360 50 30 HGEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046128465 568930874 /nfs/dbraw/zinc/93/08/74/568930874.db2.gz CUKBEYIDWIMVMT-UHFFFAOYSA-N 0 0 418.453 3.260 50 30 HGEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C(C)C)c2)c1 ZINC000046140733 568931166 /nfs/dbraw/zinc/93/11/66/568931166.db2.gz ROGTUQFRODKVCF-UHFFFAOYSA-N 0 0 424.545 3.349 50 30 HGEARN C=C(Br)CNC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1 ZINC000084544140 568950917 /nfs/dbraw/zinc/95/09/17/568950917.db2.gz ZSYVULBOYUPNEH-UHFFFAOYSA-N 0 0 400.704 3.106 50 30 HGEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]4CCCC[C@@H]43)CC2)cc1 ZINC000015612114 568954459 /nfs/dbraw/zinc/95/44/59/568954459.db2.gz ANRZNRQCKSSWKP-NQIIRXRSSA-N 0 0 415.559 3.140 50 30 HGEARN CN(CC(=O)Nc1nc(-c2cccs2)cs1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012777067 568955482 /nfs/dbraw/zinc/95/54/82/568955482.db2.gz YVHSCUNIZVQPJF-UHFFFAOYSA-N 0 0 418.525 3.002 50 30 HGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2)C1=S ZINC000004686227 568963844 /nfs/dbraw/zinc/96/38/44/568963844.db2.gz ANYWALFZRWEXTI-HXUWFJFHSA-N 0 0 423.538 3.250 50 30 HGEARN C=CCNc1cc(N2CCN(C(=O)c3cccc(C)c3OC)CC2)ccc1[N+](=O)[O-] ZINC000004740985 568964270 /nfs/dbraw/zinc/96/42/70/568964270.db2.gz ACTBMGXVTAAEOS-UHFFFAOYSA-N 0 0 410.474 3.472 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccccc1O ZINC000005060440 568964814 /nfs/dbraw/zinc/96/48/14/568964814.db2.gz KLKWZCWIAZMROY-UHFFFAOYSA-N 0 0 411.443 3.476 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(C)cc1 ZINC000005478721 568965539 /nfs/dbraw/zinc/96/55/39/568965539.db2.gz VROFBOXFKGWWFE-UHFFFAOYSA-N 0 0 407.499 3.269 50 30 HGEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccccc21 ZINC000008133266 568976346 /nfs/dbraw/zinc/97/63/46/568976346.db2.gz OWVAZGNYKMQADG-XMMPIXPASA-N 0 0 412.449 3.131 50 30 HGEARN C=CCCC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 ZINC000011790411 568992222 /nfs/dbraw/zinc/99/22/22/568992222.db2.gz XWEMAHZLQYSLSX-UHFFFAOYSA-N 0 0 421.472 3.237 50 30 HGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1CCCc1ccccc1 ZINC000011762923 568992228 /nfs/dbraw/zinc/99/22/28/568992228.db2.gz ZFJQHAPORLSLAI-QFIPXVFZSA-N 0 0 409.574 3.323 50 30 HGEARN C=C(C)CN(CC)C(=O)c1sc2ncnc(NCCCN3CCCC3=O)c2c1C ZINC000011910696 568992473 /nfs/dbraw/zinc/99/24/73/568992473.db2.gz RTCZTFIRBDIMPV-UHFFFAOYSA-N 0 0 415.563 3.462 50 30 HGEARN C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2cccnc2)C1=O ZINC000012191547 568993670 /nfs/dbraw/zinc/99/36/70/568993670.db2.gz ZMBQCMFGSJHWJO-RUZDIDTESA-N 0 0 419.525 3.402 50 30 HGEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)NC1=S ZINC000012343703 568994714 /nfs/dbraw/zinc/99/47/14/568994714.db2.gz UHEJSKCJAJNTOQ-XFXZXTDPSA-N 0 0 417.830 3.321 50 30 HGEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(F)cc1 ZINC000012654739 568995743 /nfs/dbraw/zinc/99/57/43/568995743.db2.gz SKFZLXUSIVHGDJ-UHFFFAOYSA-N 0 0 403.435 3.261 50 30 HGEARN C=CCNC(=O)CCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000013629576 569000387 /nfs/dbraw/zinc/00/03/87/569000387.db2.gz GALMQZFZVZTINC-HSZRJFAPSA-N 0 0 423.513 3.053 50 30 HGEARN C=CCN(Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000015075636 569004559 /nfs/dbraw/zinc/00/45/59/569004559.db2.gz RJHKYWAFZBLHJR-ZDUSSCGKSA-N 0 0 424.906 3.207 50 30 HGEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2)CC1=O ZINC000016903613 569005498 /nfs/dbraw/zinc/00/54/98/569005498.db2.gz KKJFWXMDKALAHT-RTBURBONSA-N 0 0 405.498 3.287 50 30 HGEARN C=CCN(CC=C)C(=S)NC(=O)c1ccc(C)c(I)c1 ZINC000002136608 569007020 /nfs/dbraw/zinc/00/70/20/569007020.db2.gz FEKQOOJNTRHFEN-UHFFFAOYSA-N 0 0 400.285 3.288 50 30 HGEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000000798988 569007767 /nfs/dbraw/zinc/00/77/67/569007767.db2.gz ZZBOMCOXYXRCRV-SFHVURJKSA-N 0 0 407.378 3.438 50 30 HGEARN N#Cc1ccc(CN2CCN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)CC2)cc1 ZINC000012857269 569011164 /nfs/dbraw/zinc/01/11/64/569011164.db2.gz CKDXOAZPZJUGCX-UHFFFAOYSA-N 0 0 419.460 3.024 50 30 HGEARN CC(=O)NCc1ccc(C(=O)NC(=NCc2ccccn2)Nc2cccc(F)c2)cc1 ZINC000015828052 569011702 /nfs/dbraw/zinc/01/17/02/569011702.db2.gz MXOSVYLPKFQFKG-UHFFFAOYSA-N 0 0 419.460 3.064 50 30 HGEARN C=CCN1C(=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)N=C1c1ccccc1 ZINC000019939449 569018643 /nfs/dbraw/zinc/01/86/43/569018643.db2.gz GRPVPODBBPZCCH-LJQANCHMSA-N 0 0 405.351 3.289 50 30 HGEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCOCC4)cc3)c(=O)c2c1 ZINC000020426953 569018794 /nfs/dbraw/zinc/01/87/94/569018794.db2.gz VFTVGCWVNWADIM-UHFFFAOYSA-N 0 0 419.481 3.121 50 30 HGEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1S[C@H](C)C(=O)NC(N)=O ZINC000012909985 569021397 /nfs/dbraw/zinc/02/13/97/569021397.db2.gz RYPLPBHAWRVIEU-CYBMUJFWSA-N 0 0 417.535 3.016 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC ZINC000006238824 569034333 /nfs/dbraw/zinc/03/43/33/569034333.db2.gz FKMIITIFMDFMSH-HXUWFJFHSA-N 0 0 411.454 3.319 50 30 HGEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O ZINC000006281504 569037289 /nfs/dbraw/zinc/03/72/89/569037289.db2.gz XMBBALBTPFAKRZ-LJQANCHMSA-N 0 0 406.394 3.480 50 30 HGEARN Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1ccc(C#N)cc1 ZINC000006335235 569044231 /nfs/dbraw/zinc/04/42/31/569044231.db2.gz KYWRGEHWGQCQHE-UHFFFAOYSA-N 0 0 416.275 3.105 50 30 HGEARN Cc1cc(NC(=O)[C@H](C)SCC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)no1 ZINC000006361510 569045941 /nfs/dbraw/zinc/04/59/41/569045941.db2.gz JYQMYGBGOGYFRQ-OLZOCXBDSA-N 0 0 416.459 3.135 50 30 HGEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(C(F)(F)F)c1 ZINC000012986746 569047424 /nfs/dbraw/zinc/04/74/24/569047424.db2.gz WPGBPKRKIVDIKB-UHFFFAOYSA-N 0 0 411.405 3.428 50 30 HGEARN CNc1snc(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000016551778 569058687 /nfs/dbraw/zinc/05/86/87/569058687.db2.gz YVCWSUQIMNALRR-VIFPVBQESA-N 0 0 404.517 3.347 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1cccnc1 ZINC000005025188 569071611 /nfs/dbraw/zinc/07/16/11/569071611.db2.gz UITDJXPNEMUXRU-UHFFFAOYSA-N 0 0 411.487 3.274 50 30 HGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000085396755 569071912 /nfs/dbraw/zinc/07/19/12/569071912.db2.gz WJXGOOOFOTVBNI-GOSISDBHSA-N 0 0 422.397 3.053 50 30 HGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000006658956 569083608 /nfs/dbraw/zinc/08/36/08/569083608.db2.gz DMSKTFYHRHNVTD-ZSBAHVMLSA-N 0 0 420.600 3.297 50 30 HGEARN Cc1cc(C)cc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)c1 ZINC000006738993 569105672 /nfs/dbraw/zinc/10/56/72/569105672.db2.gz BKFFWNAUGIFJKQ-QZTJIDSGSA-N 0 0 415.540 3.045 50 30 HGEARN Cc1c(C(=O)Nc2cccc(C#N)c2)n(C)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000064865846 569110712 /nfs/dbraw/zinc/11/07/12/569110712.db2.gz HLHPMNYHQIOWAI-UHFFFAOYSA-N 0 0 414.531 3.187 50 30 HGEARN C=CCOc1ccc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000006810239 569134041 /nfs/dbraw/zinc/13/40/41/569134041.db2.gz HZWXAILMSYRDEU-KRWDZBQOSA-N 0 0 405.541 3.451 50 30 HGEARN C=CCOc1ccc(C(=O)N(Cc2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000006811063 569135877 /nfs/dbraw/zinc/13/58/77/569135877.db2.gz BSQWJIHQMAAPGF-SFHVURJKSA-N 0 0 403.475 3.220 50 30 HGEARN CCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(OCC)cc1 ZINC000006938072 569185398 /nfs/dbraw/zinc/18/53/98/569185398.db2.gz GISKRHZXHMESFV-GOSISDBHSA-N 0 0 409.486 3.300 50 30 HGEARN C[C@@H](OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C#N)cc1 ZINC000007433767 569238811 /nfs/dbraw/zinc/23/88/11/569238811.db2.gz YWJPXDSSUJIRKY-SZMHJPNOSA-N 0 0 423.513 3.151 50 30 HGEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1nc2ccc(F)cc2s1 ZINC000170596431 569242037 /nfs/dbraw/zinc/24/20/37/569242037.db2.gz QGJBAPVVFHQNOB-OAHLLOKOSA-N 0 0 423.517 3.452 50 30 HGEARN Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)o1 ZINC000170623875 569249908 /nfs/dbraw/zinc/24/99/08/569249908.db2.gz DHOVYHLPYGCJAZ-UHFFFAOYSA-N 0 0 408.483 3.033 50 30 HGEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1C ZINC000013577341 569256204 /nfs/dbraw/zinc/25/62/04/569256204.db2.gz XMCAZPFKABFHHK-KRWDZBQOSA-N 0 0 417.494 3.326 50 30 HGEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc(F)c3)CC(=O)N21 ZINC000002093938 569280669 /nfs/dbraw/zinc/28/06/69/569280669.db2.gz GYSJRTKQSXQMAW-BPDXMKQKSA-N 0 0 404.445 3.172 50 30 biogenic HGEARN C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)OC)C1=O ZINC000002143863 569289385 /nfs/dbraw/zinc/28/93/85/569289385.db2.gz OEZJSDSHKWEZJE-JYRVWZFOSA-N 0 0 412.261 3.223 50 30 HGEARN CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1ccccc1 ZINC000007652806 569298880 /nfs/dbraw/zinc/29/88/80/569298880.db2.gz SSNKYJWKPMVFBY-UHFFFAOYSA-N 0 0 402.483 3.491 50 30 HGEARN COc1ccc(C(=O)Oc2cccc(C=NNS(=O)(=O)c3ccccc3)c2)cc1 ZINC000252622189 569307813 /nfs/dbraw/zinc/30/78/13/569307813.db2.gz NQLTYTIGSNRAGT-UHFFFAOYSA-N 0 0 410.451 3.227 50 30 HGEARN N#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2n2c1CCCC2 ZINC000002254862 569326175 /nfs/dbraw/zinc/32/61/75/569326175.db2.gz BNHRLUIOKBHZFN-UHFFFAOYSA-N 0 0 411.259 3.051 50 30 HGEARN N#Cc1c(NC(=O)CN2C(=O)[C@@H]3CC(Cl)=CC[C@@H]3C2=O)sc2c1CCCCC2 ZINC000002275614 569326530 /nfs/dbraw/zinc/32/65/30/569326530.db2.gz RYECMPYBDOLJHA-UONOGXRCSA-N 0 0 417.918 3.345 50 30 HGEARN O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccc(I)c1 ZINC000002271091 569326669 /nfs/dbraw/zinc/32/66/69/569326669.db2.gz OFCJSAOMYMGIHJ-AWQFTUOYSA-N 0 0 414.206 3.365 50 30 HGEARN C=CCNC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002291201 569369118 /nfs/dbraw/zinc/36/91/18/569369118.db2.gz RURMMKNICAQBIX-UHFFFAOYSA-N 0 0 401.470 3.334 50 30 HGEARN O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1cc(Br)ccc1O ZINC000002311117 569373739 /nfs/dbraw/zinc/37/37/39/569373739.db2.gz TYFUFTZDWDYKTD-QPSGOUHRSA-N 0 0 401.195 3.367 50 30 HGEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 ZINC000253500129 569382189 /nfs/dbraw/zinc/38/21/89/569382189.db2.gz XFMPZUDTDPMMJQ-CDUIEDOUSA-N 0 0 402.487 3.141 50 30 biogenic HGEARN N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000007599945 569388818 /nfs/dbraw/zinc/38/88/18/569388818.db2.gz ZKSAPNZXDWVANM-UHFFFAOYSA-N 0 0 403.891 3.251 50 30 HGEARN O=[N+]([O-])[C@H](/C=N/OCc1ccccc1Br)S(=O)(=O)c1ccccc1 ZINC000008857069 569390620 /nfs/dbraw/zinc/39/06/20/569390620.db2.gz HFNVKQZRAVYGCH-ADFUCPMPSA-N 0 0 413.249 3.028 50 30 HGEARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000009311652 569392210 /nfs/dbraw/zinc/39/22/10/569392210.db2.gz CPMZLGDPBQRYTQ-OQLLNIDSSA-N 0 0 424.551 3.163 50 30 HGEARN CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009328318 569392335 /nfs/dbraw/zinc/39/23/35/569392335.db2.gz MVTTVSWSMLWENT-UHFFFAOYSA-N 0 0 419.510 3.383 50 30 HGEARN C=CCNC(=O)c1c(N)n(Cc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002388508 569392490 /nfs/dbraw/zinc/39/24/90/569392490.db2.gz HBZGYTLZRIMUBS-UHFFFAOYSA-N 0 0 417.469 3.148 50 30 HGEARN Cc1cccc(-n2ncc3c4nc(CO/N=C/c5ccc(F)cc5)nn4cnc32)c1 ZINC000002425223 569398489 /nfs/dbraw/zinc/39/84/89/569398489.db2.gz NCCNOLUDIDLPSN-KIBLKLHPSA-N 0 0 401.405 3.461 50 30 HGEARN CCCCN1C(=O)[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002435010 569399515 /nfs/dbraw/zinc/39/95/15/569399515.db2.gz PASJYBVNXNIECN-HXUWFJFHSA-N 0 0 423.435 3.398 50 30 HGEARN CCN(CC)S(=O)(=O)c1cc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)ccc1C ZINC000012633129 569402228 /nfs/dbraw/zinc/40/22/28/569402228.db2.gz JKUMALOQSFLIKA-INIZCTEOSA-N 0 0 414.531 3.336 50 30 HGEARN COC[C@@H](C)n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O ZINC000013101801 569409012 /nfs/dbraw/zinc/40/90/12/569409012.db2.gz KOMPPQJXADJSIJ-GFCCVEGCSA-N 0 0 414.512 3.268 50 30 HGEARN Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)c1C#N ZINC000019355312 569420133 /nfs/dbraw/zinc/42/01/33/569420133.db2.gz YFMVGJVVVPEPIB-JOCHJYFZSA-N 0 0 421.407 3.298 50 30 HGEARN O=C1/C(=C\c2ccc3c(c2)CCO3)CS(=O)(=O)C/C1=C\c1ccc2c(c1)CCO2 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C=CCN(C(=O)Cn1nc(C(F)F)c2c1CCC2)c1nc(C)c(C(=O)OCC)s1 ZINC000036614130 518735784 /nfs/dbraw/zinc/73/57/84/518735784.db2.gz KNIYWTKLLYGTOJ-UHFFFAOYSA-N 0 0 424.473 3.470 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(C)=O ZINC000036121259 518750770 /nfs/dbraw/zinc/75/07/70/518750770.db2.gz RXLOCYYWFOTXIJ-IBGZPJMESA-N 0 0 402.491 3.427 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(C)=O ZINC000036121260 518753992 /nfs/dbraw/zinc/75/39/92/518753992.db2.gz RXLOCYYWFOTXIJ-LJQANCHMSA-N 0 0 402.491 3.427 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](C)O ZINC000036309021 518754001 /nfs/dbraw/zinc/75/40/01/518754001.db2.gz DDTIEJANHSULAI-WIYYLYMNSA-N 0 0 414.571 3.430 50 30 HGEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(C)=O ZINC000036117498 518754297 /nfs/dbraw/zinc/75/42/97/518754297.db2.gz ZJNDJMGSEPJHJM-HXUWFJFHSA-N 0 0 414.527 3.296 50 30 HGEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 ZINC000008231823 518764717 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C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCCN1CCOCC1 ZINC000024294818 519154243 /nfs/dbraw/zinc/15/42/43/519154243.db2.gz JYWMRMLPQKPESS-UHFFFAOYSA-N 0 0 403.529 3.328 50 30 HGEARN C=CCn1c(=O)c2c(ncn2CC(=O)C(C)(C)C)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034694281 519155909 /nfs/dbraw/zinc/15/59/09/519155909.db2.gz QNSAOKZBFSVYMZ-UHFFFAOYSA-N 0 0 408.502 3.274 50 30 HGEARN C=CCn1c(=O)c2c(ncn2[C@H](C)c2ccccc2)n(-c2cccc(OC)c2)c1=O ZINC000034693873 519159712 /nfs/dbraw/zinc/15/97/12/519159712.db2.gz MSCIUYKANLNVNF-MRXNPFEDSA-N 0 0 402.454 3.153 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)n[nH]c1=S ZINC000024831440 519193973 /nfs/dbraw/zinc/19/39/73/519193973.db2.gz PMRDKDXWPFQMKO-UHFFFAOYSA-N 0 0 417.516 3.443 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc(=O)c2cccnc21 ZINC000033268496 519212678 /nfs/dbraw/zinc/21/26/78/519212678.db2.gz GKLRQCAMKRDNQC-UHFFFAOYSA-N 0 0 416.890 3.370 50 30 HGEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)N2CCCCCC2)c1C ZINC000021349742 519271015 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COc1ccc(Br)c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000005720304 557670335 /nfs/dbraw/zinc/67/03/35/557670335.db2.gz BLTJICZFJQLSNG-RQZCQDPDSA-N 0 0 403.685 3.424 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000006238830 557695396 /nfs/dbraw/zinc/69/53/96/557695396.db2.gz PYOPWMOZDXPCQK-HXUWFJFHSA-N 0 0 411.454 3.319 50 30 HGEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000006446101 557702878 /nfs/dbraw/zinc/70/28/78/557702878.db2.gz FXXUKCWLARTDAS-MRXNPFEDSA-N 0 0 420.234 3.159 50 30 HGEARN COc1ccccc1OCCOc1ccc(Br)cc1/C=N/n1cnnc1 ZINC000006675112 557713841 /nfs/dbraw/zinc/71/38/41/557713841.db2.gz ZYYFKQWATBQNQR-SSDVNMTOSA-N 0 0 417.263 3.389 50 30 HGEARN CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(=O)c1ccccc1 ZINC000002763201 557755999 /nfs/dbraw/zinc/75/59/99/557755999.db2.gz MLSFQQOORJYYIM-KEBDBYFISA-N 0 0 422.304 3.234 50 30 HGEARN N#Cc1c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cn2ccccc12 ZINC000097527638 557816824 /nfs/dbraw/zinc/81/68/24/557816824.db2.gz 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ZINC000100942245 560763408 /nfs/dbraw/zinc/76/34/08/560763408.db2.gz ALVMYTDRSVSGRU-HKWRFOASSA-N 0 0 417.465 3.087 50 30 HGEARN CCOC(=O)C1CCN(/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000018031595 560772904 /nfs/dbraw/zinc/77/29/04/560772904.db2.gz PDIFMJKPPCAALM-LSDHQDQOSA-N 0 0 400.500 3.097 50 30 HGEARN N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c(C#N)c1C1CC1 ZINC000018180711 560781668 /nfs/dbraw/zinc/78/16/68/560781668.db2.gz KOMFFBNOLGCUSJ-HNNXBMFYSA-N 0 0 423.885 3.362 50 30 HGEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299023 560791192 /nfs/dbraw/zinc/79/11/92/560791192.db2.gz BABMYHDKZIYDQI-JROKQLJMSA-N 0 0 420.943 3.184 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 ZINC000102433364 560811117 /nfs/dbraw/zinc/81/11/17/560811117.db2.gz BUECKBXJORMKNO-JBCNATCCSA-N 0 0 415.449 3.416 50 30 HGEARN COC(=O)c1cc(/N=c2\cc(C)c(C#N)c3[nH]c4ccccc4n32)cc(C(=O)OC)c1 ZINC000102491732 560812311 /nfs/dbraw/zinc/81/23/11/560812311.db2.gz PWVAWDWAVIYWGY-LKUDQCMESA-N 0 0 414.421 3.406 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102509061 560814759 /nfs/dbraw/zinc/81/47/59/560814759.db2.gz WVOBCEJLCWBYME-CEKHLOFYSA-N 0 0 409.438 3.002 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000102513054 560815346 /nfs/dbraw/zinc/81/53/46/560815346.db2.gz OKRUAEALOCQDLT-DPEHCCBOSA-N 0 0 406.232 3.110 50 30 HGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102514580 560815464 /nfs/dbraw/zinc/81/54/64/560815464.db2.gz QUTQLPOCRQMNCV-YDJIHCHBSA-N 0 0 411.454 3.162 50 30 HGEARN CO/C(=N\[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(C)cc1 ZINC000102628528 560818532 /nfs/dbraw/zinc/81/85/32/560818532.db2.gz QCAJLKRPTWUPCQ-KELUXRKGSA-N 0 0 424.781 3.291 50 30 HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102641232 560819718 /nfs/dbraw/zinc/81/97/18/560819718.db2.gz AWZVAVHPTXSBKV-BARGBQKOSA-N 0 0 423.465 3.305 50 30 HGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 ZINC000102877615 560833409 /nfs/dbraw/zinc/83/34/09/560833409.db2.gz NMMTVVGUWRRAEY-DPEHCCBOSA-N 0 0 406.232 3.110 50 30 HGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102897264 560834837 /nfs/dbraw/zinc/83/48/37/560834837.db2.gz NNNSIBHODXPFAY-WOOAAIBNSA-N 0 0 410.426 3.361 50 30 HGEARN N#Cc1ccc(Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2ccccc2Cl)cc1 ZINC000108369985 568418833 /nfs/dbraw/zinc/41/88/33/568418833.db2.gz CLDVCOBKODXTBO-UHFFFAOYSA-N 0 0 417.856 3.257 50 30 HGEARN COc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccncc1 ZINC000045939646 568421688 /nfs/dbraw/zinc/42/16/88/568421688.db2.gz FKJSMHYVJCXKKR-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)cc1 ZINC000045939643 568421698 /nfs/dbraw/zinc/42/16/98/568421698.db2.gz FPAHUVOSWGBRAR-UHFFFAOYSA-N 0 0 404.426 3.217 50 30 HGEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046126692 568428706 /nfs/dbraw/zinc/42/87/06/568428706.db2.gz IHTUAVPVWGJCFL-UHFFFAOYSA-N 0 0 418.453 3.260 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NC[C@@H]2CCCO2)cc1 ZINC000046130876 568429304 /nfs/dbraw/zinc/42/93/04/568429304.db2.gz RWLSAGAGGFIJHQ-FQEVSTJZSA-N 0 0 410.474 3.031 50 30 HGEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(F)c1)c1ccc(Cl)cc1 ZINC000046134729 568430046 /nfs/dbraw/zinc/43/00/46/568430046.db2.gz ZGHPDLQCVJMQEU-UHFFFAOYSA-N 0 0 404.873 3.009 50 30 HGEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@H]2CCCO2)cc1OC ZINC000046132359 568430214 /nfs/dbraw/zinc/43/02/14/568430214.db2.gz WQDIKVZQNYBECG-QGZVFWFLSA-N 0 0 401.438 3.220 50 30 HGEARN CCOC(=O)/C=C/c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000048064926 568431804 /nfs/dbraw/zinc/43/18/04/568431804.db2.gz QIUSDDGZMWBBEG-FMIVXFBMSA-N 0 0 418.497 3.484 50 30 HGEARN Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCCNc1cccc(F)c1C#N ZINC000048290281 568435044 /nfs/dbraw/zinc/43/50/44/568435044.db2.gz VOETXWFBEYZZHH-UHFFFAOYSA-N 0 0 409.440 3.410 50 30 HGEARN CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000000630632 568456329 /nfs/dbraw/zinc/45/63/29/568456329.db2.gz KSRMJKLCTHHRKX-UHFFFAOYSA-N 0 0 417.556 3.323 50 30 HGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1O ZINC000002855419 568507843 /nfs/dbraw/zinc/50/78/43/568507843.db2.gz BPHVSLLOWAFFJF-UHFFFAOYSA-N 0 0 424.482 3.339 50 30 HGEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1O ZINC000002857121 568510014 /nfs/dbraw/zinc/51/00/14/568510014.db2.gz LLCFCKSHEQNPFG-UHFFFAOYSA-N 0 0 411.443 3.476 50 30 HGEARN COc1c2c(cc3c1[C@@H](C#CCNc1ccc([N+](=O)[O-])cc1C)N(C)CC3)OCO2 ZINC000020113317 568589191 /nfs/dbraw/zinc/58/91/91/568589191.db2.gz UYJFJURKVQYFPB-GOSISDBHSA-N 0 0 409.442 3.285 50 30 biogenic HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310302 568598473 /nfs/dbraw/zinc/59/84/73/568598473.db2.gz JLCIWNBRFKBQIL-NRFANRHFSA-N 0 0 424.497 3.239 50 30 HGEARN N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)cc1 ZINC000095370638 568602649 /nfs/dbraw/zinc/60/26/49/568602649.db2.gz UTNJWVPOFKLYQI-UHFFFAOYSA-N 0 0 402.498 3.041 50 30 HGEARN Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCSC[C@@H]3C#N)cc2)cc1C ZINC000095461582 568620903 /nfs/dbraw/zinc/62/09/03/568620903.db2.gz XHWUMXYSKIAFQA-SFHVURJKSA-N 0 0 415.540 3.185 50 30 HGEARN CCOC(=O)/C=C\c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000096130048 568701933 /nfs/dbraw/zinc/70/19/33/568701933.db2.gz QIUSDDGZMWBBEG-XFXZXTDPSA-N 0 0 418.497 3.484 50 30 HGEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2C#N)CC1 ZINC000012418355 568718780 /nfs/dbraw/zinc/71/87/80/568718780.db2.gz NJNQFWBESNHFMZ-UHFFFAOYSA-N 0 0 402.454 3.493 50 30 HGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(F)c1 ZINC000239121089 568727953 /nfs/dbraw/zinc/72/79/53/568727953.db2.gz JHGUVNYGDVKRSI-OYYNGEPBSA-N 0 0 415.461 3.390 50 30 HGEARN COc1ccc2cc(-c3nc(CCN(C)C(=O)c4ccc(C#N)cc4)no3)[nH]c2c1 ZINC000096349479 568738102 /nfs/dbraw/zinc/73/81/02/568738102.db2.gz KZMVOBXMSXSVBW-UHFFFAOYSA-N 0 0 401.426 3.413 50 30 HGEARN CN(CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)S(=O)(=O)c1ccc(C#N)cc1 ZINC000025283916 568762612 /nfs/dbraw/zinc/76/26/12/568762612.db2.gz CKLHOJSRFSJMJF-UHFFFAOYSA-N 0 0 417.490 3.389 50 30 HGEARN C=CCN(CC=C)C(=O)CN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O ZINC000002628076 568789820 /nfs/dbraw/zinc/78/98/20/568789820.db2.gz IMGDGKPCNOSWLD-UHFFFAOYSA-N 0 0 417.509 3.299 50 30 HGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000005898132 568828580 /nfs/dbraw/zinc/82/85/80/568828580.db2.gz RIUJLWRJQYLKIO-IUXPMGMMSA-N 0 0 414.410 3.271 50 30 biogenic HGEARN CCOc1cccc(C(=O)NC(=S)Nc2sc(C(=O)OC)c(C)c2C#N)c1 ZINC000002988409 568833070 /nfs/dbraw/zinc/83/30/70/568833070.db2.gz SJIFQEYDNRCQNZ-UHFFFAOYSA-N 0 0 403.485 3.240 50 30 HGEARN C=CCNC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000012509505 568840133 /nfs/dbraw/zinc/84/01/33/568840133.db2.gz SBUQVCFWBGXGIF-OAHLLOKOSA-N 0 0 400.500 3.099 50 30 HGEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1ccc(C)cc1 ZINC000003491430 568861235 /nfs/dbraw/zinc/86/12/35/568861235.db2.gz SQBVPPRNVADIEK-UHFFFAOYSA-N 0 0 422.514 3.327 50 30 HGEARN CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(Br)c1O ZINC000003577006 568862785 /nfs/dbraw/zinc/86/27/85/568862785.db2.gz KDQPDYJJFGLIMO-KEBDBYFISA-N 0 0 402.248 3.454 50 30 HGEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1nc(-c2ccco2)no1 ZINC000218481172 568877982 /nfs/dbraw/zinc/87/79/82/568877982.db2.gz OWLHSVVMJATSEC-UHFFFAOYSA-N 0 0 405.439 3.165 50 30 HGEARN Cn1c2ccccc2nc1C(C#N)(CC(=O)N1CCCCC1)CC(=O)N1CCCCC1 ZINC000003323960 568880850 /nfs/dbraw/zinc/88/08/50/568880850.db2.gz PHMWGGXJVMXKDG-UHFFFAOYSA-N 0 0 421.545 3.140 50 30 HGEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1Br ZINC000003356707 568886947 /nfs/dbraw/zinc/88/69/47/568886947.db2.gz ZFTWMJHRJKDXSR-CYBMUJFWSA-N 0 0 415.291 3.218 50 30 HGEARN N#Cc1ccnc(N2CCN(C(=O)c3ccc(CN4CCc5ccccc54)cc3)CC2)c1 ZINC000058148466 568891742 /nfs/dbraw/zinc/89/17/42/568891742.db2.gz XHVMDLALXCSOTH-UHFFFAOYSA-N 0 0 423.520 3.478 50 30 HGEARN Cn1c(=O)cc(Oc2ccccc2/N=C/c2ccc(Br)cc2)n(C)c1=O ZINC000001247113 568908618 /nfs/dbraw/zinc/90/86/18/568908618.db2.gz HDJMGAIUFQSDDC-CIAFOILYSA-N 0 0 414.259 3.389 50 30 HGEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1ccccc1 ZINC000003491678 568909338 /nfs/dbraw/zinc/90/93/38/568909338.db2.gz OQFAKUIWFONPDB-UHFFFAOYSA-N 0 0 408.487 3.018 50 30 HGEARN Cc1ccc2c(CC(=O)N3CCN(c4nnc(C)c(C)c4C#N)CC3)coc2c1C ZINC000058438614 568918623 /nfs/dbraw/zinc/91/86/23/568918623.db2.gz XXJVDFAXQNZSKN-UHFFFAOYSA-N 0 0 403.486 3.219 50 30 HGEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1ccccc1N(C)C2=O ZINC000004166202 568919037 /nfs/dbraw/zinc/91/90/37/568919037.db2.gz OGCRDKWOKYUQCM-XMMPIXPASA-N 0 0 424.497 3.088 50 30 HGEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Cl)cc2C)c1 ZINC000046140679 568931303 /nfs/dbraw/zinc/93/13/03/568931303.db2.gz IZSBEVPUXNCHAK-UHFFFAOYSA-N 0 0 414.937 3.487 50 30 HGEARN O=[N+]([O-])c1ccc(/C=N/CCOCCOCC/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004194873 568934815 /nfs/dbraw/zinc/93/48/15/568934815.db2.gz XMUJQVJETMZBRK-YHARCJFQSA-N 0 0 414.418 3.074 50 30 HGEARN NC(=N[N+](=O)[O-])NN=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000004046051 568936213 /nfs/dbraw/zinc/93/62/13/568936213.db2.gz LWKKFTGBVLAHNB-ODCIPOBUSA-N 0 0 405.245 3.426 50 30 HGEARN CN([C@H](c1nccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1C#N ZINC000015524871 568944746 /nfs/dbraw/zinc/94/47/46/568944746.db2.gz FDGRZADVKWLDED-SFHVURJKSA-N 0 0 400.891 3.355 50 30 HGEARN COc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C2C(=O)CCCC2=N3)cc1OC ZINC000004189669 568950248 /nfs/dbraw/zinc/95/02/48/568950248.db2.gz PONYAAVWWDASGV-HXUWFJFHSA-N 0 0 403.442 3.379 50 30 HGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(OC)c1 ZINC000014943847 568957559 /nfs/dbraw/zinc/95/75/59/568957559.db2.gz ACYJYGQSIPADMS-ZOCZFRKYSA-N 0 0 409.438 3.082 50 30 HGEARN C=CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC ZINC000004993886 568964589 /nfs/dbraw/zinc/96/45/89/568964589.db2.gz GUQCMMGTVGNJPU-OAQYLSRUSA-N 0 0 423.538 3.369 50 30 HGEARN O=C(OCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000005605138 568965550 /nfs/dbraw/zinc/96/55/50/568965550.db2.gz FZQXJUXZFRGDPM-UHFFFAOYSA-N 0 0 409.419 3.382 50 30 HGEARN COc1ccc(CCNc2nc(=O)n3c4ccccc4sc3c2C#N)cc1OC ZINC000008150760 568977461 /nfs/dbraw/zinc/97/74/61/568977461.db2.gz LKJWJNSFJHNMHI-UHFFFAOYSA-N 0 0 406.467 3.453 50 30 HGEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@H](C)c1ccccc1OC ZINC000012793891 568996221 /nfs/dbraw/zinc/99/62/21/568996221.db2.gz ACQRRZOOBGOQHW-GYCJOSAFSA-N 0 0 419.481 3.038 50 30 HGEARN C#CCN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000013546533 569000349 /nfs/dbraw/zinc/00/03/49/569000349.db2.gz XNWVRDVKAFDEEO-YBEGLDIGSA-N 0 0 411.395 3.460 50 30 HGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1 ZINC000015085662 569004500 /nfs/dbraw/zinc/00/45/00/569004500.db2.gz YTAKQGXHLQERNO-GOSISDBHSA-N 0 0 401.422 3.146 50 30 HGEARN C=C(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 ZINC000016788598 569005442 /nfs/dbraw/zinc/00/54/42/569005442.db2.gz IOJOPFWMKYAEGM-UHFFFAOYSA-N 0 0 409.471 3.376 50 30 HGEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2)CC1=O ZINC000016903608 569005492 /nfs/dbraw/zinc/00/54/92/569005492.db2.gz KKJFWXMDKALAHT-OALUTQOASA-N 0 0 405.498 3.287 50 30 HGEARN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OCC)c2)SC1=S ZINC000001149176 569006294 /nfs/dbraw/zinc/00/62/94/569006294.db2.gz BEHQMIINARYLNP-LFIBNONCSA-N 0 0 407.513 3.414 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)n[nH]c1=S ZINC000012823858 569007473 /nfs/dbraw/zinc/00/74/73/569007473.db2.gz HTEILCYPMVPLDA-UHFFFAOYSA-N 0 0 402.461 3.334 50 30 HGEARN COc1ccc(NC(=NCc2cccnc2)NC(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000015828091 569011743 /nfs/dbraw/zinc/01/17/43/569011743.db2.gz KEEGZLPTMVBGED-UHFFFAOYSA-N 0 0 420.469 3.315 50 30 HGEARN COc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000006169367 569016372 /nfs/dbraw/zinc/01/63/72/569016372.db2.gz CPETULISJQFZIQ-HAVVHWLPSA-N 0 0 409.538 3.331 50 30 HGEARN C=CCn1c(Cc2csc(NC(=O)c3cnn(-c4ccccc4)n3)n2)n[nH]c1=S ZINC000023041847 569023929 /nfs/dbraw/zinc/02/39/29/569023929.db2.gz FAKAONPLTOSKHW-UHFFFAOYSA-N 0 0 424.515 3.007 50 30 HGEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OC(C)=O ZINC000006238601 569034283 /nfs/dbraw/zinc/03/42/83/569034283.db2.gz LFMDUSXICIOTRC-CNHKJKLMSA-N 0 0 409.196 3.132 50 30 HGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000006382894 569046255 /nfs/dbraw/zinc/04/62/55/569046255.db2.gz OABDIUWQIWOZHM-AWEZNQCLSA-N 0 0 403.188 3.223 50 30 HGEARN C=CCn1c(SCC(=O)CC(=O)OCC)nc2sc3c(c2c1=O)CCCC3 ZINC000001787889 569053032 /nfs/dbraw/zinc/05/30/32/569053032.db2.gz VKMKSOSLFFLKCF-UHFFFAOYSA-N 0 0 406.529 3.137 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1CN(C)CCc1ccc(OC)c(OC)c1 ZINC000016485024 569053798 /nfs/dbraw/zinc/05/37/98/569053798.db2.gz UJERFKRNZOKEDK-UHFFFAOYSA-N 0 0 403.504 3.070 50 30 HGEARN CCOC(=O)N1CCN(CN2c3ccccc3/C(=N/c3ccc(C)cc3)C2=O)CC1 ZINC000016682940 569070391 /nfs/dbraw/zinc/07/03/91/569070391.db2.gz QVTPSSPFMNSPNN-FLFQWRMESA-N 0 0 406.486 3.194 50 30 HGEARN Cc1ccccc1-n1c(O)cc(SC(N)=NN=Cc2ccc(Cl)cc2)c1O ZINC000002065866 569073895 /nfs/dbraw/zinc/07/38/95/569073895.db2.gz INBQTTGXTNTEKQ-MRXNPFEDSA-N 0 0 400.891 3.362 50 30 HGEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@]3(SCCN3C(=O)C3CC3)C2=O)c1 ZINC000036167351 569103030 /nfs/dbraw/zinc/10/30/30/569103030.db2.gz OCGVYDZFMJLGBO-QFIPXVFZSA-N 0 0 407.470 3.382 50 30 HGEARN Cc1ccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1C ZINC000006738984 569105674 /nfs/dbraw/zinc/10/56/74/569105674.db2.gz GBDPBKRVHXVCKB-ROUUACIJSA-N 0 0 415.540 3.045 50 30 HGEARN C=CCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000006810238 569134081 /nfs/dbraw/zinc/13/40/81/569134081.db2.gz HZWXAILMSYRDEU-QGZVFWFLSA-N 0 0 405.541 3.451 50 30 HGEARN COc1ccc(-c2noc(N3CCC[C@H](C(=O)Nc4cccc(C#N)c4)C3)n2)cc1 ZINC000006868579 569159432 /nfs/dbraw/zinc/15/94/32/569159432.db2.gz IAIMRMTWSKMLJY-KRWDZBQOSA-N 0 0 403.442 3.472 50 30 HGEARN COc1cccc(-c2nc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)no2)c1 ZINC000065112222 569180498 /nfs/dbraw/zinc/18/04/98/569180498.db2.gz YCQLGXJTVIOTQB-UHFFFAOYSA-N 0 0 424.482 3.185 50 30 HGEARN N#Cc1cccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)c1 ZINC000065112100 569180511 /nfs/dbraw/zinc/18/05/11/569180511.db2.gz WOJXQLAGKIVSPZ-UHFFFAOYSA-N 0 0 412.446 3.316 50 30 HGEARN Cc1c(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c(=O)n(-c2ccccc2)n1C ZINC000007060322 569214077 /nfs/dbraw/zinc/21/40/77/569214077.db2.gz KPPRWKYTUYZOFV-UHFFFAOYSA-N 0 0 421.526 3.407 50 30 HGEARN C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000007139303 569225722 /nfs/dbraw/zinc/22/57/22/569225722.db2.gz LHJUSDXEQXWTJC-UHFFFAOYSA-N 0 0 404.264 3.197 50 30 HGEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000007267776 569231097 /nfs/dbraw/zinc/23/10/97/569231097.db2.gz JBVCHMDXDQXCSA-CYBMUJFWSA-N 0 0 404.392 3.475 50 30 HGEARN CC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccccc3C#N)n2)s1 ZINC000007269538 569231197 /nfs/dbraw/zinc/23/11/97/569231197.db2.gz FJZQZQZNUVIECI-UHFFFAOYSA-N 0 0 412.496 3.397 50 30 HGEARN C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616943 569247663 /nfs/dbraw/zinc/24/76/63/569247663.db2.gz ZCXJFGLFDILMEQ-DLBZAZTESA-N 0 0 412.515 3.020 50 30 HGEARN N#Cc1ncn(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)n1 ZINC000014143908 569258706 /nfs/dbraw/zinc/25/87/06/569258706.db2.gz MHQSXVVPBNDCJK-UHFFFAOYSA-N 0 0 409.453 3.130 50 30 HGEARN Cc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)cc1 ZINC000002107071 569283141 /nfs/dbraw/zinc/28/31/41/569283141.db2.gz ASQUTSXMYJWRTI-HMHIXTCJSA-N 0 0 400.482 3.341 50 30 biogenic HGEARN C[C@H]1Cc2cc(-c3csc(N=NCc4ccccn4)n3)ccc2N1S(C)(=O)=O ZINC000252452281 569286354 /nfs/dbraw/zinc/28/63/54/569286354.db2.gz ANAIQRTUVAKOKU-ZDUSSCGKSA-N 0 0 413.528 3.362 50 30 HGEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000002508663 569288344 /nfs/dbraw/zinc/28/83/44/569288344.db2.gz QZERWHQTKCRHDN-UHFFFAOYSA-N 0 0 419.514 3.296 50 30 HGEARN COc1ccc(/C=C2/SC(=NN=Cc3cccc([N+](=O)[O-])c3)NC2=O)cc1OC ZINC000252620607 569304334 /nfs/dbraw/zinc/30/43/34/569304334.db2.gz MHVBHGCLAJYJHS-BLJKXHOHSA-N 0 0 412.427 3.206 50 30 HGEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000007768680 569308264 /nfs/dbraw/zinc/30/82/64/569308264.db2.gz BMTUUCUYVCMXJB-MRXNPFEDSA-N 0 0 413.499 3.139 50 30 HGEARN COc1cccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000007795534 569311096 /nfs/dbraw/zinc/31/10/96/569311096.db2.gz SVJPPCPYHQVCTB-UHFFFAOYSA-N 0 0 401.488 3.198 50 30 HGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3cccs3)C2=O)cc1 ZINC000252632201 569313627 /nfs/dbraw/zinc/31/36/27/569313627.db2.gz VQKNVDMTYTWAPP-OAHLLOKOSA-N 0 0 402.501 3.070 50 30 HGEARN Cc1ccc(S(=O)(=O)NN=Cc2ccc(OCC(=O)OC(C)(C)C)cc2)cc1 ZINC000252634473 569315850 /nfs/dbraw/zinc/31/58/50/569315850.db2.gz WOHKLGXQALDCKK-UHFFFAOYSA-N 0 0 404.488 3.028 50 30 HGEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000253500194 569382225 /nfs/dbraw/zinc/38/22/25/569382225.db2.gz YVPGZUWNVLRAKT-YCDCWROISA-N 0 0 402.462 3.026 50 30 biogenic HGEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl ZINC000253531555 569382719 /nfs/dbraw/zinc/38/27/19/569382719.db2.gz OAEMTPMHNIKXDT-ODLZZTNLSA-N 0 0 412.881 3.479 50 30 HGEARN N#Cc1cccc(NC(=O)N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)c1 ZINC000091551368 569383743 /nfs/dbraw/zinc/38/37/43/569383743.db2.gz BYAMIJFNRDTPRP-UHFFFAOYSA-N 0 0 403.486 3.390 50 30 HGEARN CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12 ZINC000000624470 569383851 /nfs/dbraw/zinc/38/38/51/569383851.db2.gz LAWPXLKXBOJOJS-UHFFFAOYSA-N 0 0 419.828 3.249 50 30 HGEARN C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000009328237 569392337 /nfs/dbraw/zinc/39/23/37/569392337.db2.gz RTFQNDFPNXXTSY-ZDUSSCGKSA-N 0 0 423.473 3.292 50 30 HGEARN CCOc1ccc(NC[C@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000002390340 569393645 /nfs/dbraw/zinc/39/36/45/569393645.db2.gz CDKJKYXMDMEIDH-SFHVURJKSA-N 0 0 416.481 3.306 50 30 HGEARN CCOC(=O)c1ccc(N2C(=O)[C@@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002396769 569394518 /nfs/dbraw/zinc/39/45/18/569394518.db2.gz KKNKTXBMIQSTCK-LJQANCHMSA-N 0 0 411.376 3.147 50 30 HGEARN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)CC1=O ZINC000010462097 569396227 /nfs/dbraw/zinc/39/62/27/569396227.db2.gz VVVPZGDXCSCCDB-GOSISDBHSA-N 0 0 404.470 3.398 50 30 HGEARN N#Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1 ZINC000012798911 569403620 /nfs/dbraw/zinc/40/36/20/569403620.db2.gz MTFIVUZHXRQJTA-KRWDZBQOSA-N 0 0 403.463 3.437 50 30 HGEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(C(=O)OC)CC3)c(=O)oc2c1 ZINC000012896990 569404803 /nfs/dbraw/zinc/40/48/03/569404803.db2.gz FFZZCMYRBJWOSC-UHFFFAOYSA-N 0 0 413.470 3.010 50 30 biogenic HGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000013110891 569409275 /nfs/dbraw/zinc/40/92/75/569409275.db2.gz OGJUXLCXCHQMNM-IBGZPJMESA-N 0 0 417.421 3.277 50 30 HGEARN COc1ccc(-c2nc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)cs2)cc1 ZINC000078648477 569414587 /nfs/dbraw/zinc/41/45/87/569414587.db2.gz WVESDKWONIBCMP-UHFFFAOYSA-N 0 0 405.483 3.048 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]c1=O ZINC000079106688 569427680 /nfs/dbraw/zinc/42/76/80/569427680.db2.gz RADDEVTUIDRCAN-KRWDZBQOSA-N 0 0 408.527 3.467 50 30 HGEARN C=CCSc1nc(OCC)c2c(n1)OC(N)=C(C(=O)OCC)[C@@H]2c1ccccc1 ZINC000067257842 571057215 /nfs/dbraw/zinc/05/72/15/571057215.db2.gz GFBCPFHQPOIRMA-AWEZNQCLSA-N 0 0 413.499 3.411 50 30 HGEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)c1 ZINC000040050574 571144269 /nfs/dbraw/zinc/14/42/69/571144269.db2.gz CZHMTTGDIGXLHJ-INIZCTEOSA-N 0 0 417.465 3.417 50 30 HGEARN CC(C)NC(=O)N1CCC[C@H](C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)C1 ZINC000040112255 571170197 /nfs/dbraw/zinc/17/01/97/571170197.db2.gz IQDWEDOGARWULV-ZDUSSCGKSA-N 0 0 412.412 3.268 50 30 HGEARN N#Cc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)ccc1OCC(F)(F)F ZINC000040112249 571170221 /nfs/dbraw/zinc/17/02/21/571170221.db2.gz QJIQOUHTJVIASJ-UHFFFAOYSA-N 0 0 417.343 3.124 50 30 HGEARN N#Cc1cc(NC(=O)c2ccc(=O)n(-c3ccccc3)n2)ccc1OCC(F)(F)F ZINC000040112253 571170277 /nfs/dbraw/zinc/17/02/77/571170277.db2.gz IUYFUBKINWZVNQ-UHFFFAOYSA-N 0 0 414.343 3.298 50 30 HGEARN COc1ccc2cc(CN(C)C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)ccc2c1 ZINC000040131264 571183638 /nfs/dbraw/zinc/18/36/38/571183638.db2.gz CEKOFUIOXZGQCK-UHFFFAOYSA-N 0 0 422.506 3.293 50 30 HGEARN COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCCO)c4ncn3n2)cc1 ZINC000009341277 571249889 /nfs/dbraw/zinc/24/98/89/571249889.db2.gz HJTZGCDPVZSWTG-YSMPRRRNSA-N 0 0 422.489 3.028 50 30 HGEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1 ZINC000009358394 571251479 /nfs/dbraw/zinc/25/14/79/571251479.db2.gz XCBBYZAQGMIJOD-HXUWFJFHSA-N 0 0 410.470 3.485 50 30 HGEARN N#CC(C(=O)C[C@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000070036908 571254809 /nfs/dbraw/zinc/25/48/09/571254809.db2.gz SHPLDULGLSJJSB-MWLCHTKSSA-N 0 0 402.419 3.316 50 30 HGEARN COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)ccc1O ZINC000009423674 571257605 /nfs/dbraw/zinc/25/76/05/571257605.db2.gz NEMJCCGKXIYHGL-PDGQHHTCSA-N 0 0 422.462 3.224 50 30 HGEARN CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1cnn(Cc2ccccc2)c1 ZINC000009641286 571275872 /nfs/dbraw/zinc/27/58/72/571275872.db2.gz WRRZLQWPEFXEMD-UHFFFAOYSA-N 0 0 405.527 3.424 50 30 HGEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nc(Cl)ccc1Cl ZINC000009646074 571276390 /nfs/dbraw/zinc/27/63/90/571276390.db2.gz UMRSCSNJKAVAIQ-UHFFFAOYSA-N 0 0 400.243 3.437 50 30 HGEARN C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944512 571291297 /nfs/dbraw/zinc/29/12/97/571291297.db2.gz YWUTWXVMECWRTA-RYUDHWBXSA-N 0 0 419.576 3.383 50 30 HGEARN NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000071795940 571301396 /nfs/dbraw/zinc/30/13/96/571301396.db2.gz CYPBIASLRPKDCH-QHCPKHFHSA-N 0 0 423.476 3.181 50 30 HGEARN