smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1(C#N)[C@H](c2ccccc2)O[C@@]2(I)CCCC[C@H]2[C@@]1(C#N)C(N)=O ZINC000096336770 130073467 /nfs/dbraw/zinc/07/34/67/130073467.db2.gz OEHLGWRGSLLPFK-LNMJFAINSA-N 0 0 460.275 3.108 2 30 JGEFRN CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@@]1(C)[C@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000095098792 560062857 /nfs/dbraw/zinc/06/28/57/560062857.db2.gz KBDSLGBFQAGHBE-BLKMAEFMSA-N 0 0 470.518 3.137 1 30 biogenic,in-vitro JGEFRN CC1(C)[C@H](O)CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000003978266 560192270 /nfs/dbraw/zinc/19/22/70/560192270.db2.gz BSZLLSHGSWKZRE-FKUSYPRISA-N 0 0 456.535 3.393 3 30 in-vitro JGEFRN CC1(C)[C@H](O)CC(=O)[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 ZINC000003978917 560192873 /nfs/dbraw/zinc/19/28/73/560192873.db2.gz YDVKLIWOUGSPJK-FGEKCCLHSA-N 0 0 458.551 3.185 1 30 in-vitro JGEFRN CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000001280471 562919909 /nfs/dbraw/zinc/91/99/09/562919909.db2.gz KBDSLGBFQAGHBE-LJIJTSOPSA-N 0 0 470.518 3.137 3 30 JGEFRN O=C(NO)[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2ccncc2)cc1 ZINC000005493947 562934039 /nfs/dbraw/zinc/93/40/39/562934039.db2.gz FFXPIMSNULYFOV-NRFANRHFSA-N 0 0 452.532 3.231 1 30 JGEFRN S=C(N/N=C(C(=N/NC(=S)N1CCCCC1)\c1ccccn1)/c1ccccn1)N1CCCCC1 ZINC000005850290 562935598 /nfs/dbraw/zinc/93/55/98/562935598.db2.gz LEEHMUDQGYHRBO-ZDSKVHJSSA-N 0 0 494.694 3.306 1 30 JGEFRN C[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450273 562957250 /nfs/dbraw/zinc/95/72/50/562957250.db2.gz IWTGCCHOUSDKHV-MRVPVSSYSA-N 0 0 476.317 3.138 1 30 JGEFRN COCc1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013444520 562963998 /nfs/dbraw/zinc/96/39/98/562963998.db2.gz QGPSHWUWMGSFJB-UHFFFAOYSA-N 0 0 459.550 3.404 1 30 JGEFRN COc1cc2ncnc(N3CCN(C(=NCc4ccccc4Cl)NC#N)CC3)c2cc1OC ZINC000013491542 562969508 /nfs/dbraw/zinc/96/95/08/562969508.db2.gz BLMKQJNQUNDICW-UHFFFAOYSA-N 0 0 465.945 3.049 1 30 JGEFRN CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000013521025 562970806 /nfs/dbraw/zinc/97/08/06/562970806.db2.gz QZAKHVZDCIZWMH-UHFFFAOYSA-N 0 0 464.559 3.319 1 30 JGEFRN CC(C)(CC(=O)N1CCC[C@H]1C(=O)C1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N ZINC000013528031 562971840 /nfs/dbraw/zinc/97/18/40/562971840.db2.gz PEVGIVZSPHBGQR-FKBYEOEOSA-N 0 0 484.641 3.049 1 30 JGEFRN N/C(=N\O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F ZINC000013782665 562992657 /nfs/dbraw/zinc/99/26/57/562992657.db2.gz CQSGSDFMSJPVGT-UBFVSLLYSA-N 0 0 476.552 3.419 1 30 JGEFRN CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312 ZINC000013783751 562992915 /nfs/dbraw/zinc/99/29/15/562992915.db2.gz KBDSLGBFQAGHBE-IJHCIDMNSA-N 0 0 470.518 3.137 1 30 JGEFRN CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1 ZINC000013797719 562993439 /nfs/dbraw/zinc/99/34/39/562993439.db2.gz JXSWSZIEDSTKDW-HSZRJFAPSA-N 0 0 467.547 3.166 1 30 JGEFRN COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CC1 ZINC000013816769 562996537 /nfs/dbraw/zinc/99/65/37/562996537.db2.gz GRKDHANNSMACDX-CBAPUUEKSA-N 0 0 457.486 3.072 3 30 JGEFRN N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCCC2)C1 ZINC000013918408 563004727 /nfs/dbraw/zinc/00/47/27/563004727.db2.gz AWUXTDJRFYRVQW-GJZUVCINSA-N 0 0 458.647 3.239 1 30 JGEFRN COc1cc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC ZINC000017023351 563013368 /nfs/dbraw/zinc/01/33/68/563013368.db2.gz LVYIVTYIDMUNNR-UHFFFAOYSA-N 0 0 492.623 3.208 3 30 JGEFRN CN1CCN(CC(=O)N2c3ccccc3C(=O)N(CCCCCCC#N)c3cccnc32)CC1 ZINC000022940140 563019588 /nfs/dbraw/zinc/01/95/88/563019588.db2.gz QNBPAVPSCMXZFV-UHFFFAOYSA-N 0 0 460.582 3.428 1 30 JGEFRN CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NO ZINC000026274302 563025135 /nfs/dbraw/zinc/02/51/35/563025135.db2.gz KBKLJNDMGFUZAX-JZWVFAODSA-N 0 0 482.556 3.372 1 30 JGEFRN CCOC(=O)[C@@H](NC(=O)[C@@H](OC(=O)c1ccc(C)c2cc(OC)ccc12)[C@]1(C)CO1)C(C)C ZINC000026466869 563027842 /nfs/dbraw/zinc/02/78/42/563027842.db2.gz MQMWIMKXQWYYQQ-BKSPAHHJSA-N 0 0 457.523 3.175 1 30 JGEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2N(C)C)cc1 ZINC000026472023 563027917 /nfs/dbraw/zinc/02/79/17/563027917.db2.gz IEYUPLSSJBQATP-UHFFFAOYSA-N 0 0 455.536 3.276 1 30 JGEFRN O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO ZINC000026667848 563033118 /nfs/dbraw/zinc/03/31/18/563033118.db2.gz LZMSAPMVLRVDSA-RPBOFIJWSA-N 0 0 473.573 3.175 1 30 JGEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c(C=O)c(C)[nH]c4C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026752973 563035335 /nfs/dbraw/zinc/03/53/35/563035335.db2.gz HTKHEDKLZOJYCY-SHZVTRLKSA-N 0 0 461.474 3.137 1 30 JGEFRN C=C1COc2ccc3c(c2OC1)NC(=O)[C@@]31C[C@@]23CN4CCCC[C@]4(C[C@@H]2C1(C)C)C(=O)N3C ZINC000027075553 563038909 /nfs/dbraw/zinc/03/89/09/563038909.db2.gz CHACHUWMQLPAGP-CRERUNJKSA-N 0 0 463.578 3.089 1 30 JGEFRN Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)C(=O)NO)cc1 ZINC000027083285 563039116 /nfs/dbraw/zinc/03/91/16/563039116.db2.gz NEDBMCYJGQZOFM-UIOOFZCWSA-N 0 0 487.600 3.136 1 30 JGEFRN Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(-n3cnnn3)c2)c1 ZINC000027408821 563043419 /nfs/dbraw/zinc/04/34/19/563043419.db2.gz YGSPCIISBPLKDE-RSXGOPAZSA-N 0 0 481.560 3.219 1 30 JGEFRN CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1ccccc1 ZINC000027429005 563044166 /nfs/dbraw/zinc/04/41/66/563044166.db2.gz RCRDLQNAUGVQKY-ZHRMCQFGSA-N 0 0 452.576 3.459 1 30 JGEFRN COc1ccc(S(=O)(=O)N2[C@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000027521260 563044939 /nfs/dbraw/zinc/04/49/39/563044939.db2.gz KMLOBHZAEFITDB-OALUTQOASA-N 0 0 450.582 3.217 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1 ZINC000028376137 563062739 /nfs/dbraw/zinc/06/27/39/563062739.db2.gz HTTGXWWZNURROV-VWNXMTODSA-N 0 0 483.590 3.112 1 30 JGEFRN C=C(CC)C(=O)c1ccc(OCC(=O)OCCOCCOCCOCCO)c(Cl)c1Cl ZINC000028459433 563064387 /nfs/dbraw/zinc/06/43/87/563064387.db2.gz QODMUNWNDCLGGS-UHFFFAOYSA-N 0 0 479.353 3.106 1 30 JGEFRN COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1 ZINC000028642154 563072897 /nfs/dbraw/zinc/07/28/97/563072897.db2.gz YACXOXQTGJXYNX-UHFFFAOYSA-N 0 0 476.602 3.112 1 30 JGEFRN CC(C)O[C@@H]1C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 ZINC000028656171 563074404 /nfs/dbraw/zinc/07/44/04/563074404.db2.gz JAUXOFYRNJFSLS-QHAWAJNXSA-N 0 0 486.433 3.039 1 30 JGEFRN Cc1nc(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F ZINC000029043457 563091998 /nfs/dbraw/zinc/09/19/98/563091998.db2.gz ALYXMRRZVWCFAK-UHFFFAOYSA-N 0 0 454.456 3.441 1 30 JGEFRN C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000034637515 563114210 /nfs/dbraw/zinc/11/42/10/563114210.db2.gz GTEJJXOFLPCZGJ-DOFPOEDPSA-N 0 0 472.534 3.039 1 30 JGEFRN CCCCCCC[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@H](O)CS ZINC000034801680 563115623 /nfs/dbraw/zinc/11/56/23/563115623.db2.gz CISYKXQCUSYTKA-KMDXXIMOSA-N 0 0 499.762 3.157 1 30 JGEFRN CCCCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@@H](O)CS ZINC000034801683 563115630 /nfs/dbraw/zinc/11/56/30/563115630.db2.gz CISYKXQCUSYTKA-SGNDLWITSA-N 0 0 499.762 3.157 1 30 JGEFRN [NH2+]=C(NC[C@H](O)CO)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802791 563116211 /nfs/dbraw/zinc/11/62/11/563116211.db2.gz OMKIARPQHZMCFU-LBPRGKRZSA-N 0 0 469.350 3.338 1 30 JGEFRN CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1 ZINC000035329158 563120050 /nfs/dbraw/zinc/12/00/50/563120050.db2.gz WKOYKPIGWATIQF-WPWMEQJKSA-N 0 0 499.578 3.232 1 30 JGEFRN CC(C)[C@H](NS(=O)(=O)c1ccccc1Br)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000040410499 563140572 /nfs/dbraw/zinc/14/05/72/563140572.db2.gz DVZUHMLGZHVFMY-IBGZPJMESA-N 0 0 480.336 3.169 1 30 JGEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2cccnc2Cl)C(C)(C)C)cc1OC ZINC000040421648 563141691 /nfs/dbraw/zinc/14/16/91/563141691.db2.gz MYZDFWNBQYQHDX-FQEVSTJZSA-N 0 0 458.950 3.322 1 30 JGEFRN CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000040933152 563156734 /nfs/dbraw/zinc/15/67/34/563156734.db2.gz VYSLKNQTKPNQQG-LJQANCHMSA-N 0 0 480.336 3.169 1 30 JGEFRN Cc1cccc(NC(=O)NCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)NC(C)C)O3)nn2)c1 ZINC000040933334 563156826 /nfs/dbraw/zinc/15/68/26/563156826.db2.gz UTZCXXZALSYWJB-MYSJAJEPSA-N 0 0 480.613 3.419 1 30 JGEFRN CCN(CC#N)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040939330 563158696 /nfs/dbraw/zinc/15/86/96/563158696.db2.gz LOJRVBXMZLTTHL-UHFFFAOYSA-N 0 0 460.490 3.294 1 30 JGEFRN C/C1=C/[C@@H](C)[C@H](O)C/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1 ZINC000042878935 563163199 /nfs/dbraw/zinc/16/31/99/563163199.db2.gz WHBZZYNJIVYKBG-YVJCDEPWSA-N 0 0 457.567 3.342 1 30 JGEFRN CCN(CC)C(=O)CO/N=C1\c2ccccc2N(Cc2nc3ccccc3n2CCCOC)C1=O ZINC000043023039 563165253 /nfs/dbraw/zinc/16/52/53/563165253.db2.gz JROPVNKGHXLZLL-AZPGRJICSA-N 0 0 477.565 3.209 1 30 JGEFRN CC1=C(C)[C@H](O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000044086430 563171620 /nfs/dbraw/zinc/17/16/20/563171620.db2.gz SXRVZKCSEISBAO-ODPTUMHPSA-N 0 0 472.622 3.287 1 30 JGEFRN CCCCCCCCCCCC(=O)O[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C(=O)NC[C@H](O)CC(=O)OC ZINC000044360222 563172265 /nfs/dbraw/zinc/17/22/65/563172265.db2.gz NKCAMZIYBHRHKW-ZRXZBVFWSA-N 0 0 487.634 3.447 1 30 JGEFRN CCOC(=O)N=C(Nc1ccc2oc(C)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O ZINC000045253450 563182189 /nfs/dbraw/zinc/18/21/89/563182189.db2.gz KLVFLJJGNUCXCE-FQEVSTJZSA-N 0 0 483.569 3.259 1 30 JGEFRN COc1cccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067040 563200752 /nfs/dbraw/zinc/20/07/52/563200752.db2.gz PBAQILLEWKKRSE-XMMPIXPASA-N 0 0 471.508 3.121 1 30 JGEFRN Cc1cccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067497 563200846 /nfs/dbraw/zinc/20/08/46/563200846.db2.gz WVWAVILEGGTKAP-DEOSSOPVSA-N 0 0 455.509 3.421 1 30 JGEFRN Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c1nccc2-c1ccc(C(=O)NCCO)cc1 ZINC000049072078 563201468 /nfs/dbraw/zinc/20/14/68/563201468.db2.gz YDELNSXADYPQGS-BKUYFWCQSA-N 0 0 455.470 3.284 1 30 JGEFRN COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NC(C)=O)=CC3=O)C2=O ZINC000049877999 563204525 /nfs/dbraw/zinc/20/45/25/563204525.db2.gz NEIMDCVHTBPTJU-UHFFFAOYSA-N 0 0 459.454 3.182 1 30 JGEFRN CC1(C)C(=O)[C@H]2O[C@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000049881651 563204630 /nfs/dbraw/zinc/20/46/30/563204630.db2.gz UIUKQADPLSFRBN-FEVJYZEOSA-N 0 0 456.535 3.201 1 30 JGEFRN N#CCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000058582649 563207830 /nfs/dbraw/zinc/20/78/30/563207830.db2.gz ZUVHCCJTKFGFNF-PMACEKPBSA-N 0 0 493.926 3.279 1 30 JGEFRN C[C@H]([C@H]1CC[C@@]2(O)[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@H](C)[C@@H](C)C(=O)O1 ZINC000118937289 571848484 /nfs/dbraw/zinc/84/84/84/571848484.db2.gz LTYSVVJJHYDSMR-QVBUMQFQSA-N 0 0 472.622 3.431 1 30 endogenous,in-man JGEFRN C[N+](C)(C)[C@@H](Cc1c[nH]c2cc(I)c(I)cc12)C(=O)[O-] ZINC000014513920 717110209 /nfs/dbraw/zinc/11/02/09/717110209.db2.gz AAQRZBVHHHZEHA-ZDUSSCGKSA-O 0 0 499.110 3.079 1 30 JGEFRN C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3([C@@]45C[C@@]6(C)[C@@H]7C[C@@H]7C(=C)[C@H]6[C@@H](O)C4=C(C)C(=O)O5)OC(=O)C(C)=C3[C@H](O)[C@@H]12 ZINC000095912871 291492520 /nfs/dbraw/zinc/49/25/20/291492520.db2.gz JGQHCPBYZRSGTI-FGCJHQDPSA-N 0 0 490.596 3.397 1 30 biogenic,in-vitro JGEFRN CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 ZINC000008214850 560206983 /nfs/dbraw/zinc/20/69/83/560206983.db2.gz UIUKQADPLSFRBN-OHSFXZMQSA-N 0 0 456.535 3.201 3 30 in-vitro JGEFRN CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)CN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035655 562938785 /nfs/dbraw/zinc/93/87/85/562938785.db2.gz SUMUWTTWAFQUAT-QXOFHYGHSA-N 0 0 473.570 3.050 1 30 JGEFRN COC(=O)CCC(=O)O[C@@]1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000008860642 562955158 /nfs/dbraw/zinc/95/51/58/562955158.db2.gz VVZFCLWSBDXRKE-QFIPXVFZSA-N 0 0 491.290 3.006 3 30 JGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000013440858 562963134 /nfs/dbraw/zinc/96/31/34/562963134.db2.gz JMYWIJJJBHVCLN-OAQYLSRUSA-N 0 0 490.603 3.381 1 30 JGEFRN C=CCOc1ccc2ccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c3ccc(OC)cc3)cc2c1 ZINC000013440821 562963145 /nfs/dbraw/zinc/96/31/45/562963145.db2.gz HFSQWNYPWKHICG-QGZVFWFLSA-N 0 0 470.547 3.498 1 30 JGEFRN CCC[C@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490353 562969242 /nfs/dbraw/zinc/96/92/42/562969242.db2.gz JTEKRZIXTMGGJR-GJZUVCINSA-N 0 0 462.550 3.478 1 30 JGEFRN Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)cc(C)n1 ZINC000013490358 562969255 /nfs/dbraw/zinc/96/92/55/562969255.db2.gz FGGOECPJNJCERE-RTWAWAEBSA-N 0 0 484.553 3.029 1 30 JGEFRN COc1cc2ncnc(N3CCN(C(=NCc4ccc(Cl)cc4)NC#N)CC3)c2cc1OC ZINC000013491540 562969499 /nfs/dbraw/zinc/96/94/99/562969499.db2.gz SHSIPFRSMGKGSV-UHFFFAOYSA-N 0 0 465.945 3.049 1 30 JGEFRN N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)c2ccccc2)c1 ZINC000013528108 562971880 /nfs/dbraw/zinc/97/18/80/562971880.db2.gz AUPQKZYRWWBDRV-SDHOMARFSA-N 0 0 498.583 3.293 1 30 JGEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C ZINC000013802338 562994410 /nfs/dbraw/zinc/99/44/10/562994410.db2.gz LWBGYDKYPZYFIZ-XOKHGSTOSA-N 0 0 476.014 3.384 1 30 JGEFRN NS(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000013805549 562995149 /nfs/dbraw/zinc/99/51/49/562995149.db2.gz OVYOUFPKIWPHIM-UHFFFAOYSA-N 0 0 457.537 3.234 1 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)N2CCCC2)c2ccccc2)CC1 ZINC000013833271 563000311 /nfs/dbraw/zinc/00/03/11/563000311.db2.gz WSBKZRZGWMMSPM-BJKOFHAPSA-N 0 0 460.582 3.036 1 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ccoc2)c2ccccc2)CC1 ZINC000013833281 563000373 /nfs/dbraw/zinc/00/03/73/563000373.db2.gz VVADGTGRKXUSJW-DNQXCXABSA-N 0 0 457.534 3.253 1 30 JGEFRN C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000013840091 563001657 /nfs/dbraw/zinc/00/16/57/563001657.db2.gz QSXVWVCSTDTYKV-AWEZNQCLSA-N 0 0 494.526 3.027 1 30 JGEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000013863164 563003229 /nfs/dbraw/zinc/00/32/29/563003229.db2.gz QYKJDMZITSXPEO-AWEZNQCLSA-N 0 0 494.526 3.027 1 30 JGEFRN COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H](CSCCc3ccccc3)[C@@H]2C(=O)NO)cc1 ZINC000013864009 563003683 /nfs/dbraw/zinc/00/36/83/563003683.db2.gz WYWVSRVZNIIISU-LEWJYISDSA-N 0 0 478.636 3.192 1 30 JGEFRN Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1 ZINC000014952282 563007326 /nfs/dbraw/zinc/00/73/26/563007326.db2.gz UJRBNGYJDIGSOL-UHFFFAOYSA-N 0 0 495.653 3.303 1 30 JGEFRN CS(=O)(=O)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 ZINC000014971116 563009748 /nfs/dbraw/zinc/00/97/48/563009748.db2.gz ZBNVNRCRULQVAR-OALUTQOASA-N 0 0 483.487 3.271 1 30 JGEFRN C/C=C(/C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(C)=O)=C[C@H]3[C@@H]1C2(C)C ZINC000025964834 563020588 /nfs/dbraw/zinc/02/05/88/563020588.db2.gz ZZTJICHINNSOQL-LBJQGXPXSA-N 0 0 472.578 3.047 1 30 JGEFRN CN(C(=O)[C@H](CC#Cc1ccc(N)c(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000025973060 563020721 /nfs/dbraw/zinc/02/07/21/563020721.db2.gz IQPNICBDXUHUJG-SANMLTNESA-N 0 0 490.629 3.494 1 30 JGEFRN C(C#Cc1ncnc2c1ncn2Cc1ccccc1)#Cc1ncnc2c1ncn2Cc1ccccc1 ZINC000026002264 563021337 /nfs/dbraw/zinc/02/13/37/563021337.db2.gz ZHRAILWVLUUBEJ-UHFFFAOYSA-N 0 0 466.508 3.466 1 30 JGEFRN Cc1cc(=O)oc2c1ccc1c2[C@@H](O)[C@@H](OS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)C(C)(C)O1 ZINC000026579054 563031078 /nfs/dbraw/zinc/03/10/78/563031078.db2.gz OVNPRNDWOVICSQ-FDSJCATHSA-N 0 0 490.574 3.416 1 30 JGEFRN C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2c(c1)OCO2)C(=O)NO ZINC000026658736 563032603 /nfs/dbraw/zinc/03/26/03/563032603.db2.gz DSBXKNRWNDALKK-XMMPIXPASA-N 0 0 484.530 3.035 1 30 JGEFRN O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1)OCc1ccccc1 ZINC000027520569 563044863 /nfs/dbraw/zinc/04/48/63/563044863.db2.gz IKSAVMPIZWWMKE-QFIPXVFZSA-N 0 0 481.530 3.056 1 30 JGEFRN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(F)F ZINC000027761760 563051475 /nfs/dbraw/zinc/05/14/75/563051475.db2.gz OUGQHLCVFRMSIJ-WBKMXMRLSA-N 0 0 483.556 3.197 1 30 JGEFRN N/C(=N\O)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000027862971 563052179 /nfs/dbraw/zinc/05/21/79/563052179.db2.gz SGLXNTOPTSDIJA-DEOSSOPVSA-N 0 0 494.617 3.227 1 30 JGEFRN COc1ccc(N(/C=N/c2ccn([C@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(OC)cc2)cc1 ZINC000028217926 563057808 /nfs/dbraw/zinc/05/78/08/563057808.db2.gz XDQYHFZVMBYLCZ-ABEUIXMBSA-N 0 0 468.535 3.339 1 30 JGEFRN CNC(=NS(=O)(=O)N1CCSCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000028525019 563067351 /nfs/dbraw/zinc/06/73/51/563067351.db2.gz RLWWXTRPQBXOMR-IBGZPJMESA-N 0 0 478.043 3.013 1 30 in-vivo JGEFRN CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1csc2ccc(Cl)cc12 ZINC000028566268 563069693 /nfs/dbraw/zinc/06/96/93/563069693.db2.gz GUBNROKMFNBDBZ-GRDNDAEWSA-N 0 0 457.980 3.038 1 30 JGEFRN [NH3+]CCCOc1ccc(C/C(=N/[O-])C(=O)NCCc2c[nH]c3ccccc23)cc1Br ZINC000028571384 563071037 /nfs/dbraw/zinc/07/10/37/563071037.db2.gz XRXNSMVGYQCJCL-OOAXWGSJSA-N 0 0 473.371 3.390 1 30 JGEFRN C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1c(C)nc2ccc(Br)cn21 ZINC000028652797 563074081 /nfs/dbraw/zinc/07/40/81/563074081.db2.gz RQBOCCDXZOJXFG-UDWIEESQSA-N 0 0 466.317 3.324 1 30 JGEFRN O=c1[nH]nc(Cc2ccc(Cl)cc2)n1N=CCCC=Nn1c(=O)[nH]nc1Cc1ccc(Cl)cc1 ZINC000031871115 563108744 /nfs/dbraw/zinc/10/87/44/563108744.db2.gz LYDYHYVCXLUSEP-RSKRUZOQSA-N 0 0 499.362 3.093 1 30 JGEFRN C/C=C(\C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(C)=O)=C[C@H]3[C@@H]1C2(C)C ZINC000033956227 563111393 /nfs/dbraw/zinc/11/13/93/563111393.db2.gz ZZTJICHINNSOQL-LWYYLCCUSA-N 0 0 472.578 3.047 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1 ZINC000036351973 563127201 /nfs/dbraw/zinc/12/72/01/563127201.db2.gz HTTGXWWZNURROV-ISKFKSNPSA-N 0 0 483.590 3.112 1 30 JGEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000038430021 563134452 /nfs/dbraw/zinc/13/44/52/563134452.db2.gz YHUAFMGVVANYBT-FKBYEOEOSA-N 0 0 461.603 3.198 1 30 JGEFRN CC(C)=CC(=O)O/C=C/[C@H]1[C@H](CC(C)=O)C(=O)C(CO)=CC[C@]1(C)CC[C@H](O)C(C)(C)O ZINC000038801168 563135457 /nfs/dbraw/zinc/13/54/57/563135457.db2.gz QITBJTPHBLIQAN-NSFUVXOJSA-N 0 0 450.572 3.031 1 30 biogenic,in-vitro JGEFRN CCCNC(=O)NCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1 ZINC000040420537 563141364 /nfs/dbraw/zinc/14/13/64/563141364.db2.gz AEYHLVCUHNFLKB-KZKYLIHBSA-N 0 0 494.640 3.132 1 30 JGEFRN CC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(=O)c4ccccc4)=C[C@H]3[C@@H]1C2(C)C ZINC000040880172 563152845 /nfs/dbraw/zinc/15/28/45/563152845.db2.gz IZHBNHCRPMQEPI-ZEUFARPOSA-N 0 0 494.584 3.395 1 30 JGEFRN CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@H]4CCCO4)CC3)O2)nn1 ZINC000040934396 563157461 /nfs/dbraw/zinc/15/74/61/563157461.db2.gz CUXQBMFIORELQC-BWIKSPBFSA-N 0 0 485.673 3.134 1 30 JGEFRN CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000040943497 563159153 /nfs/dbraw/zinc/15/91/53/563159153.db2.gz QCRHPVVZVMWEGQ-UHFFFAOYSA-N 0 0 462.955 3.060 1 30 JGEFRN C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12 ZINC000042852329 563162943 /nfs/dbraw/zinc/16/29/43/563162943.db2.gz OBGWQFODBKAPHA-KZIGAWSFSA-N 0 0 490.549 3.113 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1cccc(Br)c1 ZINC000043013111 563164308 /nfs/dbraw/zinc/16/43/08/563164308.db2.gz GIZQRVDABPMVFV-SCLBCKFNSA-N 0 0 482.334 3.398 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(C(F)(F)F)c1F ZINC000043017144 563164600 /nfs/dbraw/zinc/16/46/00/563164600.db2.gz BXMWHKTTYHTCOE-CQSZACIVSA-N 0 0 457.383 3.407 1 30 JGEFRN C#CCn1cc(C(=O)N[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 ZINC000043080270 563167105 /nfs/dbraw/zinc/16/71/05/563167105.db2.gz XFHFQXADEJIWOB-HXUWFJFHSA-N 0 0 480.927 3.352 1 30 JGEFRN COC(=O)[C@@H](CC(C)C)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC ZINC000045289228 563184621 /nfs/dbraw/zinc/18/46/21/563184621.db2.gz VQEZAFGBHLSOAM-FRTLKMCASA-N 0 0 453.576 3.377 1 30 JGEFRN COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1 ZINC000049034857 563198594 /nfs/dbraw/zinc/19/85/94/563198594.db2.gz PYJCXRBSZSSHDD-UHFFFAOYSA-N 0 0 488.606 3.216 1 30 JGEFRN CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000049792988 563203929 /nfs/dbraw/zinc/20/39/29/563203929.db2.gz XEFNBUBDJCJOGM-OUJCMCIWSA-N 0 0 481.634 3.275 3 30 JGEFRN C[C@H]1C(=O)O[C@H]([C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@H]1C ZINC000118936996 571846254 /nfs/dbraw/zinc/84/62/54/571846254.db2.gz MLMDWCVFKUVZGH-YTWCSKGISA-N 0 0 472.622 3.431 1 30 endogenous,in-man JGEFRN C=C(C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000100777375 574418721 /nfs/dbraw/zinc/41/87/21/574418721.db2.gz PPFRJNLKWADOTL-MMJXWZHCSA-N 0 0 478.670 3.310 1 30 endogenous,in-man JGEFRN C=C(C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000100777377 574418724 /nfs/dbraw/zinc/41/87/24/574418724.db2.gz PPFRJNLKWADOTL-MQLXTMNGSA-N 0 0 478.670 3.310 1 30 endogenous,in-man JGEFRN CC[N+](C)(CC)CCNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@]2(C)C1=O ZINC000082052569 717135356 /nfs/dbraw/zinc/13/53/56/717135356.db2.gz IUBNOJWEVRHLGJ-RUZDIDTESA-O 0 0 457.547 3.485 1 30 JGEFRN C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)[C@@](O)(CO)[C@H]5CC[C@]24C)[C@H]3C1 ZINC000070450984 560049090 /nfs/dbraw/zinc/04/90/90/560049090.db2.gz QUSTXILFWOVTCK-MDWULIKASA-N 0 0 472.622 3.123 1 30 biogenic,in-vitro JGEFRN C[C@@]12CCC(=O)[C@@](C)(Oc3ccccc3)C[C@H](Oc3ccccc3)[C@H]3[C@H](CO)C(=O)O[C@@H]3[C@H]1O2 ZINC000069482521 560078308 /nfs/dbraw/zinc/07/83/08/560078308.db2.gz IRZSKEMXBJBQOK-SYNFDYPASA-N 0 0 466.530 3.332 1 30 biogenic,in-vitro JGEFRN COC1=CC([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000005810306 562934871 /nfs/dbraw/zinc/93/48/71/562934871.db2.gz VGQRFTLSIZXTJW-XECWOPBBSA-N 0 0 477.444 3.203 1 30 JGEFRN CC1(C)OC[C@H](CSC2=C(SC[C@H]3COC(C)(C)O3)C(=O)c3ncccc3C2=O)O1 ZINC000008020485 562938660 /nfs/dbraw/zinc/93/86/60/562938660.db2.gz QDOHSDLRRDXOMQ-CHWSQXEVSA-N 0 0 451.566 3.442 1 30 aggregator JGEFRN CCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000013440706 562963065 /nfs/dbraw/zinc/96/30/65/562963065.db2.gz BRHXKZALFBLRIF-UHFFFAOYSA-N 0 0 481.368 3.494 1 30 JGEFRN COc1cc2ncnc(N3CCN(C(=NCc4cccc(Cl)c4)NC#N)CC3)c2cc1OC ZINC000013491541 562969495 /nfs/dbraw/zinc/96/94/95/562969495.db2.gz QGAVMOVWHHZUBR-UHFFFAOYSA-N 0 0 465.945 3.049 1 30 JGEFRN Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2cnc(S(N)(=O)=O)cc2C)c1 ZINC000013679748 562984008 /nfs/dbraw/zinc/98/40/08/562984008.db2.gz SBUMXUSAHHKUBE-UHFFFAOYSA-N 0 0 498.948 3.119 1 30 JGEFRN C#CCCCn1c(Cc2cc(OC)c(OC)cc2I)nc2c1nc(F)nc2N ZINC000013679207 562984028 /nfs/dbraw/zinc/98/40/28/562984028.db2.gz DLZALBVCWWQWAJ-UHFFFAOYSA-N 0 0 495.296 3.174 1 30 JGEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCCC(C)(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000013756839 562988705 /nfs/dbraw/zinc/98/87/05/562988705.db2.gz GMBIXEFMUOPBLX-RTMXFVLSSA-N 0 0 495.657 3.119 1 30 JGEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1ccccc1 ZINC000013781657 562992239 /nfs/dbraw/zinc/99/22/39/562992239.db2.gz RCRDLQNAUGVQKY-XZOYJPPVSA-N 0 0 452.576 3.459 1 30 JGEFRN O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000013797803 562993490 /nfs/dbraw/zinc/99/34/90/562993490.db2.gz DHXMAFQQCCOWGL-JOCHJYFZSA-N 0 0 456.495 3.026 1 30 JGEFRN O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1NNC(=S)NCc1ccccc1 ZINC000013805542 562995183 /nfs/dbraw/zinc/99/51/83/562995183.db2.gz GHGRXPKZAXAJFP-UHFFFAOYSA-N 0 0 471.564 3.476 1 30 JGEFRN COc1ccc(-c2cn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(C#N)cc4)c23)cc1 ZINC000013809505 562995741 /nfs/dbraw/zinc/99/57/41/562995741.db2.gz IMZJOXYFDUDWHX-ALPMVPHJSA-N 0 0 457.490 3.361 1 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CS(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013833175 563000183 /nfs/dbraw/zinc/00/01/83/563000183.db2.gz ZYVSVFPTFGPEJF-RUZDIDTESA-N 0 0 488.613 3.303 1 30 JGEFRN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(=O)C(OC)=CC2=C[C@@H](C)[C@H]1C)OCO3 ZINC000014556138 563005939 /nfs/dbraw/zinc/00/59/39/563005939.db2.gz PFTANZOUWVSEQC-PLHXKZQSSA-N 0 0 466.486 3.490 1 30 JGEFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1ccccc1)[NH2+]CCCS ZINC000022939037 563019374 /nfs/dbraw/zinc/01/93/74/563019374.db2.gz HCAOKPQDIXSPIN-HLAWJBBLSA-N 0 0 469.717 3.135 1 30 JGEFRN CN(C(=O)[C@H](CC#Cc1cnc(N)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000025970593 563020691 /nfs/dbraw/zinc/02/06/91/563020691.db2.gz FHDPGCHIEMTPRR-QFIPXVFZSA-N 0 0 482.631 3.368 1 30 JGEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(OC(C)=O)C3=O)O1 ZINC000025976368 563020764 /nfs/dbraw/zinc/02/07/64/563020764.db2.gz HKMQASZYGCKRPZ-MOADCYBESA-N 0 0 452.459 3.378 1 30 JGEFRN COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C#N)CCCN2 ZINC000025995758 563021170 /nfs/dbraw/zinc/02/11/70/563021170.db2.gz NABVVTOOBQEZGR-NRFANRHFSA-N 0 0 465.554 3.191 1 30 JGEFRN O=C(NO)c1c(F)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 ZINC000026487363 563028423 /nfs/dbraw/zinc/02/84/23/563028423.db2.gz SMUHFCXUZGSRMF-UHFFFAOYSA-N 0 0 462.421 3.196 1 30 JGEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c(/C=N/O)c(C)[nH]c4C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026751119 563035248 /nfs/dbraw/zinc/03/52/48/563035248.db2.gz UDJXXQFGLZWSJK-LSSWGCCBSA-N 0 0 476.489 3.132 1 30 JGEFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2ccccc2)C1C(=O)OC[C@H](O)CO ZINC000026832312 563036394 /nfs/dbraw/zinc/03/63/94/563036394.db2.gz WNHTXFKIIFAXOV-KVMWSYRPSA-N 0 0 461.514 3.243 1 30 JGEFRN CC(C)(C)c1ccc2c(C=NNC3=NCCN3)c3ccccc3c(C=NNC3=NCCN3)c2c1 ZINC000027564410 563047072 /nfs/dbraw/zinc/04/70/72/563047072.db2.gz DWIMRSVYFUPYST-IHXWQEJPSA-N 0 0 454.582 3.056 1 30 JGEFRN N#Cc1ccc(NC(=O)[C@@](O)(CS(=O)(=O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F ZINC000028014886 563055006 /nfs/dbraw/zinc/05/50/06/563055006.db2.gz HNTWIOVBKWFDFU-INIZCTEOSA-N 0 0 466.359 3.283 1 30 JGEFRN Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5cccc(C#N)c5)n4)CC3)ccc2s1 ZINC000028390770 563063592 /nfs/dbraw/zinc/06/35/92/563063592.db2.gz MHCJLGAMVALBOM-HXUWFJFHSA-N 0 0 490.589 3.084 1 30 JGEFRN CNC(=NS(=O)(=O)N1CCSCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000028525020 563067506 /nfs/dbraw/zinc/06/75/06/563067506.db2.gz RLWWXTRPQBXOMR-LJQANCHMSA-N 0 0 478.043 3.013 1 30 in-vivo JGEFRN C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnc2ccc(Br)cn21 ZINC000028652801 563074086 /nfs/dbraw/zinc/07/40/86/563074086.db2.gz DQSIBNADZDTJLK-YBFXNURJSA-N 0 0 452.290 3.016 1 30 JGEFRN CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1 ZINC000028953708 563088026 /nfs/dbraw/zinc/08/80/26/563088026.db2.gz JEUXHGKFWSGCCF-HSZRJFAPSA-N 0 0 459.589 3.003 1 30 JGEFRN Cc1cc(C2=CCN(S(=O)(=O)CC(=O)NO)CC2)ccc1-c1cccc(OC(F)(F)F)c1 ZINC000028970134 563089603 /nfs/dbraw/zinc/08/96/03/563089603.db2.gz GIXYBRZLOBPOLX-UHFFFAOYSA-N 0 0 470.469 3.485 1 30 JGEFRN COC(=O)CCc1ccc(S(=O)(=O)n2c3cc(F)ccc3cc2C2(O)C=CC(=O)C=C2)cc1 ZINC000035323195 563120087 /nfs/dbraw/zinc/12/00/87/563120087.db2.gz XZLZGJDVCCJSBA-UHFFFAOYSA-N 0 0 469.490 3.006 1 30 JGEFRN CCCCCCCCn1c2cc([N+](=O)[O-])ccc2cc2c(=O)n(CC(=O)OCC)c(=O)nc1-2 ZINC000038152090 563132363 /nfs/dbraw/zinc/13/23/63/563132363.db2.gz SDOPFJISXFYEFD-UHFFFAOYSA-N 0 0 456.499 3.495 1 30 JGEFRN CCCCCCCCn1c2nc(=O)n(CC(=O)OCC)c(=O)c-2cc2cccc([N+](=O)[O-])c21 ZINC000038152088 563132365 /nfs/dbraw/zinc/13/23/65/563132365.db2.gz DJODCVVCGKKAFG-UHFFFAOYSA-N 0 0 456.499 3.495 1 30 JGEFRN COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CS(C)(=O)=O)CC4)cc2)CC3)cc1 ZINC000040894352 563153630 /nfs/dbraw/zinc/15/36/30/563153630.db2.gz MUCLFTMUJXNJRX-UHFFFAOYSA-N 0 0 476.558 3.032 1 30 JGEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CCNC(=O)OCc2ccccc2)nn1 ZINC000040933428 563156823 /nfs/dbraw/zinc/15/68/23/563156823.db2.gz QTRSIRPSQAHORQ-KZKYLIHBSA-N 0 0 493.608 3.313 1 30 JGEFRN CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O ZINC000040938657 563158521 /nfs/dbraw/zinc/15/85/21/563158521.db2.gz IOQHKVXGXHYAJS-UHFFFAOYSA-N 0 0 484.491 3.451 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc(F)cc(C(F)(F)F)c1 ZINC000042967074 563163857 /nfs/dbraw/zinc/16/38/57/563163857.db2.gz ZNCJZQCFCDZUIZ-HNNXBMFYSA-N 0 0 457.383 3.407 1 30 JGEFRN C#CCn1cc(C(=O)N[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000043120622 563167542 /nfs/dbraw/zinc/16/75/42/563167542.db2.gz DBQMJVRZXGFLGX-OAQYLSRUSA-N 0 0 462.937 3.213 1 30 JGEFRN Cc1c[nH]c2ncnc(N3CCN(C(=NC#N)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12 ZINC000045245527 563181717 /nfs/dbraw/zinc/18/17/17/563181717.db2.gz RZCBPADGHYZXSD-ZDUSSCGKSA-N 0 0 471.338 3.437 1 30 JGEFRN COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCOCC1 ZINC000049069683 563201096 /nfs/dbraw/zinc/20/10/96/563201096.db2.gz WAHFJOKEKUPLAO-KSEXSDGBSA-N 0 0 450.491 3.400 1 30 JGEFRN COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C=CN(C)C)C2)c1 ZINC000049694019 563203126 /nfs/dbraw/zinc/20/31/26/563203126.db2.gz GLWKWBJANRQKKO-NCUBBLFSSA-N 0 0 462.572 3.081 3 30 JGEFRN C[C@@]12CN(c3cc(Cl)ncn3)C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000058512299 563206846 /nfs/dbraw/zinc/20/68/46/563206846.db2.gz JQJNXDWUNGIPJK-ALFLXDJESA-N 0 0 491.857 3.194 1 30 JGEFRN N#CC1(c2cc(C(F)(F)F)ccn2)CC[NH+](Cc2cc(C(=O)[O-])c(=O)n3ccccc23)CC1 ZINC000059260957 563209000 /nfs/dbraw/zinc/20/90/00/563209000.db2.gz OCLBLGQCRLTTER-UHFFFAOYSA-N 0 0 456.424 3.469 1 30 JGEFRN CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937084 571847156 /nfs/dbraw/zinc/84/71/56/571847156.db2.gz DXWHOKCXBGLTMQ-IGSVKXDOSA-N 0 0 470.606 3.495 1 30 endogenous,in-man JGEFRN C[N+](C)(C)[C@@H](Cc1c[nH]c2c1cc(I)cc2I)C(=O)[O-] ZINC000014513925 717109804 /nfs/dbraw/zinc/10/98/04/717109804.db2.gz CVQQDMZIGZCVDM-LBPRGKRZSA-O 0 0 499.110 3.079 1 30 JGEFRN COC(=O)/C=C\[C@@]1(C)C(C(C)C)C(=O)C(=O)[C@]2(C)[C@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 ZINC000095909684 291496515 /nfs/dbraw/zinc/49/65/15/291496515.db2.gz RIVWJURWTHLRFT-LWSDHNQGSA-N 0 0 484.545 3.453 1 30 biogenic,in-vitro JGEFRN C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2[C@@H](O)C[C@@H]3[C@@H]2C(=O)C[C@H]2[C@H]3CC=C3CC=CC(=O)[C@@]32C)C[C@@H]1C ZINC000255286943 291502334 /nfs/dbraw/zinc/50/23/34/291502334.db2.gz ZGBZAHFODFQPJW-ZPYHKRAVSA-N 0 0 456.579 3.009 1 30 biogenic,in-vitro JGEFRN CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000256072967 574422087 /nfs/dbraw/zinc/42/20/87/574422087.db2.gz DXWHOKCXBGLTMQ-KYHPQFPMSA-N 0 0 470.606 3.495 1 30 endogenous,in-man JGEFRN C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2OCCCCC2CCCC2)cc1 ZINC000085592256 560065878 /nfs/dbraw/zinc/06/58/78/560065878.db2.gz WCHBNUPHOHQNRV-XOOUDGOCSA-N 0 0 478.626 3.120 1 30 biogenic,in-vitro JGEFRN Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccccc1F ZINC000000841014 562919264 /nfs/dbraw/zinc/91/92/64/562919264.db2.gz RDVSOGRNFDPJJL-VOIUYBSRSA-N 0 0 476.537 3.427 1 30 JGEFRN CC1(C)[C@H](O)CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12 ZINC000003978263 562931367 /nfs/dbraw/zinc/93/13/67/562931367.db2.gz BSZLLSHGSWKZRE-PYBLIKQVSA-N 0 0 456.535 3.393 3 30 in-vitro JGEFRN COc1ccc(/C(=N\NC(=S)NN)[C@H](c2ccc(OC)cc2)[C@H]2c3ccccc3OC2=O)cc1 ZINC000005811353 562934953 /nfs/dbraw/zinc/93/49/53/562934953.db2.gz FAEGECRBIMIFGK-BTIABQHZSA-N 0 0 476.558 3.232 1 30 JGEFRN CC1(C)OC[C@@H](CSC2=C(SC[C@@H]3COC(C)(C)O3)C(=O)c3ncccc3C2=O)O1 ZINC000008020479 562938634 /nfs/dbraw/zinc/93/86/34/562938634.db2.gz QDOHSDLRRDXOMQ-STQMWFEESA-N 0 0 451.566 3.442 1 30 aggregator JGEFRN C#C[C@@H](C)Oc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000013440702 562963085 /nfs/dbraw/zinc/96/30/85/562963085.db2.gz CSVWGAZPMRHMHB-CYBMUJFWSA-N 0 0 467.341 3.102 1 30 JGEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Br)cc1 ZINC000013588850 562977812 /nfs/dbraw/zinc/97/78/12/562977812.db2.gz JWDFABXGRAXHNT-HNNXBMFYSA-N 0 0 470.158 3.442 1 30 JGEFRN O=C(C#CCCN1CCOCC1)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000013682438 562984171 /nfs/dbraw/zinc/98/41/71/562984171.db2.gz JJHXVSSJRMTBMC-UHFFFAOYSA-N 0 0 454.893 3.225 1 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CN(C=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013833182 563000238 /nfs/dbraw/zinc/00/02/38/563000238.db2.gz AZGZBAOEVIOOGR-SANMLTNESA-N 0 0 467.573 3.347 1 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ccoc2)c2ccccc2)CC1 ZINC000013833283 563000354 /nfs/dbraw/zinc/00/03/54/563000354.db2.gz VVADGTGRKXUSJW-BJKOFHAPSA-N 0 0 457.534 3.253 1 30 JGEFRN CN(C(=O)[C@H](CC#Cc1c[nH]cn1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000025970942 563020716 /nfs/dbraw/zinc/02/07/16/563020716.db2.gz FRBKPSSLNYOJNU-QHCPKHFHSA-N 0 0 450.564 3.053 1 30 JGEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(OC(C)=O)C3=O)O1 ZINC000025976361 563020734 /nfs/dbraw/zinc/02/07/34/563020734.db2.gz HKMQASZYGCKRPZ-YBGOQADZSA-N 0 0 452.459 3.378 1 30 JGEFRN CSCC[C@H](NC(=O)c1cccc(C[NH2+]Cc2cncn2Cc2ccc(C#N)cc2)c1)C(=O)[O-] ZINC000026156035 563022646 /nfs/dbraw/zinc/02/26/46/563022646.db2.gz HVDZPMNIJYLAIO-QHCPKHFHSA-N 0 0 477.590 3.029 1 30 JGEFRN O=C(NO)c1ccccc1S(=O)(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1 ZINC000026716008 563033695 /nfs/dbraw/zinc/03/36/95/563033695.db2.gz RMDGEXDQWGEALM-UHFFFAOYSA-N 0 0 458.458 3.194 1 30 JGEFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C(=N/O)c1ccccc1 ZINC000026979625 563038538 /nfs/dbraw/zinc/03/85/38/563038538.db2.gz CMSDDJGELONNSD-AAOMCQSUSA-N 0 0 467.481 3.306 1 30 JGEFRN COc1ccc(C(=O)N=C(NC(=O)c2cccc(Cl)c2)Nc2ccc(C(N)=O)cc2)cc1 ZINC000027093603 563039568 /nfs/dbraw/zinc/03/95/68/563039568.db2.gz HBWJVOLXHQBNPW-UHFFFAOYSA-N 0 0 450.882 3.486 1 30 JGEFRN CC[C@@H](C)[C@H](NC(=S)NCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027432985 563044241 /nfs/dbraw/zinc/04/42/41/563044241.db2.gz GJLXFFKSGIYTBC-LLBVYWAGSA-N 0 0 450.608 3.473 1 30 JGEFRN C/C(=C\c1ncc(N(C)c2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027521217 563044941 /nfs/dbraw/zinc/04/49/41/563044941.db2.gz ZSUFXRVSTOSCQZ-REIGBMOJSA-N 0 0 472.582 3.147 1 30 JGEFRN C/C(=C\c1ncc(Oc2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027523080 563045194 /nfs/dbraw/zinc/04/51/94/563045194.db2.gz QOUNXJXERYXGSG-BUVNBCPSSA-N 0 0 459.539 3.172 1 30 JGEFRN CCC(=O)O[C@@H]1C[C@]2(C)[C@H](OC(C)=O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC ZINC000027558501 563046639 /nfs/dbraw/zinc/04/66/39/563046639.db2.gz WPXQLAMWFHKOOK-LVSYSQHPSA-N 0 0 486.517 3.289 1 30 JGEFRN COc1ccc([P@@](=O)(OCCc2ccccn2)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000028020191 563055226 /nfs/dbraw/zinc/05/52/26/563055226.db2.gz TZNUGSCRBFBAFR-PVAZPRTOSA-N 0 0 467.462 3.100 1 30 JGEFRN CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@]1(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21 ZINC000028459436 563064417 /nfs/dbraw/zinc/06/44/17/563064417.db2.gz BOROTNFLIVKJEO-ZQGRQUNCSA-N 0 0 450.417 3.496 1 30 JGEFRN CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCCN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 ZINC000028568813 563070089 /nfs/dbraw/zinc/07/00/89/563070089.db2.gz VVPOAWQAPUXOHO-WQTXXOFMSA-N 0 0 472.607 3.311 1 30 JGEFRN Cc1ccc(NC(=S)N/N=C2/c3cc([N+](=O)[O-])ccc3N(CN3CCCCC3)C2=O)cc1 ZINC000028651565 563073952 /nfs/dbraw/zinc/07/39/52/563073952.db2.gz COABPIFZLDXERW-GFMRDNFCSA-N 0 0 452.540 3.384 1 30 JGEFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(NC[C@@H](O)c4cccc(C#N)c4)cc[nH]c3=O)[nH]c21 ZINC000028703510 563074986 /nfs/dbraw/zinc/07/49/86/563074986.db2.gz CUIKHKQELSFEHB-OAQYLSRUSA-N 0 0 451.490 3.430 1 30 JGEFRN COC(=O)c1ccc(N=[N+]=[N-])cc1OCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000028703982 563075180 /nfs/dbraw/zinc/07/51/80/563075180.db2.gz SZOQPDMYGOGCNN-IEZWGBDMSA-N 0 0 476.559 3.026 1 30 JGEFRN C=CCNC(N=N)NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1SC ZINC000028712894 563077228 /nfs/dbraw/zinc/07/72/28/563077228.db2.gz ZLTXQKTUMZBOOI-UHFFFAOYSA-N 0 0 488.422 3.251 1 30 JGEFRN CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O)C1CCCCC1 ZINC000028822748 563081324 /nfs/dbraw/zinc/08/13/24/563081324.db2.gz FQKVJCREIJRVNX-UHFFFAOYSA-N 0 0 472.549 3.440 1 30 JGEFRN COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000031840883 563108525 /nfs/dbraw/zinc/10/85/25/563108525.db2.gz VGQRFTLSIZXTJW-QQJYNPJZSA-N 0 0 477.444 3.203 1 30 JGEFRN N#CCOc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Br)cc1 ZINC000034605225 563114031 /nfs/dbraw/zinc/11/40/31/563114031.db2.gz MVJMMLFMPWITEJ-UHFFFAOYSA-N 0 0 475.328 3.276 1 30 JGEFRN COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](C(=O)NO)C(C)C)cc3)s2)cc1 ZINC000034801784 563115718 /nfs/dbraw/zinc/11/57/18/563115718.db2.gz PTDAGIOFVRAOTJ-IBGZPJMESA-N 0 0 461.565 3.294 1 30 JGEFRN O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000034801847 563115773 /nfs/dbraw/zinc/11/57/73/563115773.db2.gz VYVUMCRZVGOXEK-OAQYLSRUSA-N 0 0 498.944 3.341 1 30 JGEFRN O=C(NO)[C@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000034801846 563115786 /nfs/dbraw/zinc/11/57/86/563115786.db2.gz VYVUMCRZVGOXEK-NRFANRHFSA-N 0 0 498.944 3.341 1 30 JGEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N ZINC000034804957 563116532 /nfs/dbraw/zinc/11/65/32/563116532.db2.gz SVLOPEXSNUUHTH-PMACEKPBSA-N 0 0 482.528 3.248 1 30 JGEFRN CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000036411731 563130010 /nfs/dbraw/zinc/13/00/10/563130010.db2.gz HDTQGDOXNFVXQB-GOTSBHOMSA-N 0 0 498.649 3.064 1 30 JGEFRN CC1=C(C)[C@]2(OC1=O)C(=O)C(C)=C1CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4C[C@@]2(O)[C@]13C ZINC000038992765 563135991 /nfs/dbraw/zinc/13/59/91/563135991.db2.gz HUXPYRJEVUAXLN-YCEUDUMWSA-N 0 0 464.558 3.378 1 30 JGEFRN C=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C ZINC000040394437 563138708 /nfs/dbraw/zinc/13/87/08/563138708.db2.gz PPFRBUXKYCVYTK-GIPIGPSXSA-N 0 0 474.550 3.447 1 30 JGEFRN COC(=O)[C@H]1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C[C@@H]1c1ccccc1 ZINC000040939827 563158780 /nfs/dbraw/zinc/15/87/80/563158780.db2.gz VEJIKGPKRGNTRF-AUSIDOKSSA-N 0 0 453.470 3.286 1 30 JGEFRN COC(=O)[C@H]1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C[C@H]1c1ccccc1 ZINC000040939823 563158813 /nfs/dbraw/zinc/15/88/13/563158813.db2.gz VEJIKGPKRGNTRF-WMZHIEFXSA-N 0 0 453.470 3.286 1 30 JGEFRN CCCCc1ccc(C#Cc2cn(C/C=C\CN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2=O)cc1 ZINC000040954840 563160617 /nfs/dbraw/zinc/16/06/17/563160617.db2.gz XOLDCUHIEDKEJE-SREVYHEPSA-N 0 0 467.525 3.131 1 30 JGEFRN CCC(=O)ON1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1 ZINC000043010528 563164108 /nfs/dbraw/zinc/16/41/08/563164108.db2.gz DQAAHDNNVBJCFO-UHFFFAOYSA-N 0 0 472.545 3.158 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(C(F)(F)F)c1F ZINC000043017147 563164638 /nfs/dbraw/zinc/16/46/38/563164638.db2.gz BXMWHKTTYHTCOE-AWEZNQCLSA-N 0 0 457.383 3.407 1 30 JGEFRN C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@H]1CC3 ZINC000044221236 563171971 /nfs/dbraw/zinc/17/19/71/563171971.db2.gz WCMNMHDXXLKPKJ-ZIJXZNGESA-N 0 0 492.653 3.343 1 30 JGEFRN COc1cc(Nc2nccc(N3CC[C@@H](NC(=O)c4cccc(C#N)c4)C3)n2)cc(OC)c1OC ZINC000045195603 563177593 /nfs/dbraw/zinc/17/75/93/563177593.db2.gz NHLOJKGKOKGTKX-GOSISDBHSA-N 0 0 474.521 3.126 1 30 JGEFRN COc1ccc(S(=O)(=O)NC2CCN(c3cc(C)nc(Nc4cccc(C#N)c4)n3)CC2)cc1 ZINC000045339062 563190996 /nfs/dbraw/zinc/19/09/96/563190996.db2.gz ZQXGUCOYTZVCDJ-UHFFFAOYSA-N 0 0 478.578 3.356 1 30 JGEFRN Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C ZINC000045370889 563193674 /nfs/dbraw/zinc/19/36/74/563193674.db2.gz KCVIVJOMCUHRNU-FQEVSTJZSA-N 0 0 455.511 3.180 1 30 JGEFRN O[C@@](Cn1cncn1)(CN1CCC(=NOCc2cccc(F)c2)CC1)c1ccc(F)cc1F ZINC000049048495 563199595 /nfs/dbraw/zinc/19/95/95/563199595.db2.gz YZWRBNVONOGYIN-HSZRJFAPSA-N 0 0 459.472 3.252 1 30 JGEFRN C=C(C)C(=O)OCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049088318 563201663 /nfs/dbraw/zinc/20/16/63/563201663.db2.gz MBEWFXOLDLVLJD-HXUWFJFHSA-N 0 0 458.467 3.055 1 30 JGEFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)N=C(NN=Cc2ccco2)N1 ZINC000049792961 563203943 /nfs/dbraw/zinc/20/39/43/563203943.db2.gz NXYGZCMJJJUWNN-DZHDYZGWSA-N 0 0 476.449 3.136 1 30 JGEFRN O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000049942465 563204740 /nfs/dbraw/zinc/20/47/40/563204740.db2.gz PEONHTXHDRTZBX-VWLOTQADSA-N 0 0 459.546 3.487 1 30 JGEFRN CC[N+](C)(CC)CCNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000082052568 717135468 /nfs/dbraw/zinc/13/54/68/717135468.db2.gz IUBNOJWEVRHLGJ-VWLOTQADSA-O 0 0 457.547 3.485 1 30 JGEFRN COc1cc2c(c(OC)c1OC)[C@@]13O[C@@H]2[C@H](C)[C@H](C)[C@@H](OC(C)=O)C1=CC(=O)C(OC)=C3OC ZINC000095912561 291496876 /nfs/dbraw/zinc/49/68/76/291496876.db2.gz OHOKZEXDBOSOBF-GNVVBUIOSA-N 0 0 474.506 3.210 1 30 biogenic,in-vitro JGEFRN C[C@]12CC[C@H]3[C@@](C)(C(=O)C[C@H]4[C@@]3(C)[C@@H](O)CC(=O)OC4(C)C)[C@@]13O[C@H]3C(=O)O[C@H]2c1ccoc1 ZINC000256420670 574422387 /nfs/dbraw/zinc/42/23/87/574422387.db2.gz HWAJASVMTDEFJN-LUPLRNEISA-N 0 0 472.534 3.119 1 30 endogenous,in-man JGEFRN C/C=C(/C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(C)=O)=C[C@H]3[C@@H]1C2(C)C ZINC000100076177 560053593 /nfs/dbraw/zinc/05/35/93/560053593.db2.gz ZZTJICHINNSOQL-AKVATDITSA-N 0 0 472.578 3.047 1 30 biogenic,in-vitro JGEFRN CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000095098793 560062895 /nfs/dbraw/zinc/06/28/95/560062895.db2.gz KBDSLGBFQAGHBE-UYIVWNJQSA-N 0 0 470.518 3.137 1 30 biogenic,in-vitro JGEFRN CC1(C)[C@H](O)CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000003978264 560192269 /nfs/dbraw/zinc/19/22/69/560192269.db2.gz BSZLLSHGSWKZRE-FCMOKWFGSA-N 0 0 456.535 3.393 3 30 in-vitro JGEFRN O=C(NO)[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2ccncc2)cc1 ZINC000001494270 562920369 /nfs/dbraw/zinc/92/03/69/562920369.db2.gz FFXPIMSNULYFOV-OAQYLSRUSA-N 0 0 452.532 3.231 1 30 JGEFRN NC(=NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1 ZINC000005579366 562934255 /nfs/dbraw/zinc/93/42/55/562934255.db2.gz DSJWKWKCHKVJLC-UHFFFAOYSA-N 0 0 455.970 3.350 1 30 JGEFRN C=CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000009097132 562955445 /nfs/dbraw/zinc/95/54/45/562955445.db2.gz URFCFKSHNJEAJF-UHFFFAOYSA-N 0 0 467.016 3.450 3 30 JGEFRN COc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 ZINC000013436324 562962406 /nfs/dbraw/zinc/96/24/06/562962406.db2.gz RDDJLUVPXZTDCT-QQSVUBKYSA-N 0 0 460.530 3.191 1 30 JGEFRN CN(Cc1ccccc1C(F)(F)F)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 ZINC000013475462 562966968 /nfs/dbraw/zinc/96/69/68/562966968.db2.gz XVYXKABYGRAJKC-UHFFFAOYSA-N 0 0 468.483 3.345 1 30 JGEFRN CN(Cc1ccc(Br)cc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 ZINC000013475459 562966987 /nfs/dbraw/zinc/96/69/87/562966987.db2.gz RXYPGPOTIHPMGX-UHFFFAOYSA-N 0 0 479.382 3.089 1 30 JGEFRN CNc1cc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCOCC1 ZINC000013588561 562977555 /nfs/dbraw/zinc/97/75/55/562977555.db2.gz HGRMKJWYFOBMRR-UHFFFAOYSA-N 0 0 480.999 3.077 1 30 JGEFRN C=CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000013648147 562980856 /nfs/dbraw/zinc/98/08/56/562980856.db2.gz HXDLECJGRJJMFS-AZKXBNKQSA-N 0 0 473.522 3.349 1 30 JGEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCCC(C)(C)C)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000013756826 562988721 /nfs/dbraw/zinc/98/87/21/562988721.db2.gz XTJUWTNNWMPIHX-RTMXFVLSSA-N 0 0 495.657 3.119 1 30 JGEFRN COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc(OC)cc3)C=C2C1=O ZINC000013817332 562996771 /nfs/dbraw/zinc/99/67/71/562996771.db2.gz PYCGUQMTNPKLJW-AREMUKBSSA-N 0 0 465.502 3.022 3 30 JGEFRN COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc(OC)cc3)C=C2C1=O ZINC000013817330 562996796 /nfs/dbraw/zinc/99/67/96/562996796.db2.gz PYCGUQMTNPKLJW-SANMLTNESA-N 0 0 465.502 3.022 3 30 JGEFRN COc1ccc(CNc2nnc(N3CCC(C(N)=O)CC3)c3ccc(C#N)cc32)cc1Cl ZINC000013834363 563000948 /nfs/dbraw/zinc/00/09/48/563000948.db2.gz XSAKXVYXQWAYHW-UHFFFAOYSA-N 0 0 450.930 3.477 1 30 JGEFRN COc1ccc(CSC[C@H]2[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1 ZINC000013864010 563003744 /nfs/dbraw/zinc/00/37/44/563003744.db2.gz WNQMYJZKTYVQPU-LEWJYISDSA-N 0 0 494.635 3.158 1 30 JGEFRN CC(C)(F)CC[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(=O)NO ZINC000026274298 563025156 /nfs/dbraw/zinc/02/51/56/563025156.db2.gz KBKLJNDMGFUZAX-HARLFGEKSA-N 0 0 482.556 3.372 1 30 JGEFRN O=C(N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO)c1ccccc1)OCc1ccccc1 ZINC000026505055 563029336 /nfs/dbraw/zinc/02/93/36/563029336.db2.gz PPJZDGFAFOOGHM-DNQXCXABSA-N 0 0 486.528 3.368 1 30 JGEFRN O=C(N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO)c1ccccc1)OCc1ccccc1 ZINC000026505051 563029385 /nfs/dbraw/zinc/02/93/85/563029385.db2.gz PPJZDGFAFOOGHM-RPWUZVMVSA-N 0 0 486.528 3.368 1 30 JGEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCc2ccncc2)c1C3 ZINC000026990646 563038695 /nfs/dbraw/zinc/03/86/95/563038695.db2.gz DQHZIOINTQTTJS-BDPINGHISA-N 0 0 482.496 3.025 1 30 JGEFRN O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000027519004 563044694 /nfs/dbraw/zinc/04/46/94/563044694.db2.gz DHXMAFQQCCOWGL-QFIPXVFZSA-N 0 0 456.495 3.026 1 30 JGEFRN COc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000027521258 563044955 /nfs/dbraw/zinc/04/49/55/563044955.db2.gz KMLOBHZAEFITDB-MOPGFXCFSA-N 0 0 450.582 3.217 1 30 JGEFRN CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027985452 563053733 /nfs/dbraw/zinc/05/37/33/563053733.db2.gz UVGWXNDNARVPIC-UTKZUKDTSA-N 0 0 461.971 3.051 1 30 JGEFRN CCCCNC(=S)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028088321 563055507 /nfs/dbraw/zinc/05/55/07/563055507.db2.gz QGGSLCBVTTYVKD-UHFFFAOYSA-N 0 0 465.689 3.478 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1 ZINC000028355782 563061459 /nfs/dbraw/zinc/06/14/59/563061459.db2.gz VMEQJHZAHNCRQC-VWLOTQADSA-N 0 0 483.590 3.256 1 30 JGEFRN O=C(/C=C/c1ccc2c(c1)C(=O)N([C@H](COC(=O)c1ccccc1)c1ccccc1)C2=O)NO ZINC000028528948 563068328 /nfs/dbraw/zinc/06/83/28/563068328.db2.gz JKZVTZJZTUSGBC-XSEIIIHRSA-N 0 0 456.454 3.400 1 30 JGEFRN CNS(=O)(=O)c1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1 ZINC000028701784 563074441 /nfs/dbraw/zinc/07/44/41/563074441.db2.gz LCTCXXVKGGCKSV-QGZVFWFLSA-N 0 0 450.561 3.374 1 30 JGEFRN COc1cc(/C=C/C(=O)c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)cc(OC)c1OC ZINC000028709376 563075943 /nfs/dbraw/zinc/07/59/43/563075943.db2.gz AZJZUFSFEXIOEJ-GSXXRBPTSA-N 0 0 454.479 3.070 1 30 JGEFRN O=C1C=C2CCN(S(=O)(=O)c3ccc(N4CCOCC4)cc3)C[C@@]2(Cc2ccccc2)CC1 ZINC000028953722 563088007 /nfs/dbraw/zinc/08/80/07/563088007.db2.gz UGECTSNZODZOTK-SANMLTNESA-N 0 0 466.603 3.436 1 30 JGEFRN COCCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1 ZINC000028970141 563089671 /nfs/dbraw/zinc/08/96/71/563089671.db2.gz JRIUEEGXFJPYTG-UHFFFAOYSA-N 0 0 490.622 3.480 1 30 JGEFRN C=C1[C@@]2(C)C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O ZINC000028973453 563089887 /nfs/dbraw/zinc/08/98/87/563089887.db2.gz RBGYOLFHIDJTOX-VMXKAMJHSA-N 0 0 456.535 3.009 1 30 in-vitro JGEFRN CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=C[C@@H](c2ccccc2)CC1 ZINC000029038012 563090577 /nfs/dbraw/zinc/09/05/77/563090577.db2.gz PEAOAVRAGQRJEO-HKBOAZHASA-N 0 0 455.555 3.285 1 30 JGEFRN CN(C(=O)N1CCN(C)CC1)c1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1 ZINC000029039439 563091226 /nfs/dbraw/zinc/09/12/26/563091226.db2.gz NRVCJJDVPMSERN-UHFFFAOYSA-N 0 0 450.543 3.197 1 30 JGEFRN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NC[C@@H](O)CO)cc1 ZINC000029129186 563096719 /nfs/dbraw/zinc/09/67/19/563096719.db2.gz SDMVYEVXSWLCQD-GOSISDBHSA-N 0 0 484.984 3.048 1 30 JGEFRN CC(C)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 ZINC000029129803 563096793 /nfs/dbraw/zinc/09/67/93/563096793.db2.gz GYBQBQZXNAXMIH-QGZVFWFLSA-N 0 0 454.932 3.180 1 30 JGEFRN COC1=CC([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000031840881 563108515 /nfs/dbraw/zinc/10/85/15/563108515.db2.gz VGQRFTLSIZXTJW-OWYCYUENSA-N 0 0 477.444 3.203 1 30 JGEFRN CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000033838195 563111066 /nfs/dbraw/zinc/11/10/66/563111066.db2.gz KBDSLGBFQAGHBE-OTGINHOUSA-N 0 0 470.518 3.137 3 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1 ZINC000034358451 563113357 /nfs/dbraw/zinc/11/33/57/563113357.db2.gz HTTGXWWZNURROV-LADGPHEKSA-N 0 0 483.590 3.112 1 30 JGEFRN CCCCCCC[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@@H](O)CS ZINC000034801682 563115649 /nfs/dbraw/zinc/11/56/49/563115649.db2.gz CISYKXQCUSYTKA-HJOGWXRNSA-N 0 0 499.762 3.157 1 30 JGEFRN C[C@@H]1Oc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N(CC#CI)C1=O ZINC000035936413 563121493 /nfs/dbraw/zinc/12/14/93/563121493.db2.gz LPCKJIUBKFVRRB-NSHDSACASA-N 0 0 490.228 3.136 1 30 JGEFRN CCCNC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)c1ccc(C#N)cc1 ZINC000036389071 563129829 /nfs/dbraw/zinc/12/98/29/563129829.db2.gz SMTNIPLFPMRJGZ-GOSISDBHSA-N 0 0 461.303 3.030 3 30 JGEFRN C#CCOCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1 ZINC000040380632 563137655 /nfs/dbraw/zinc/13/76/55/563137655.db2.gz LTSBSNTUPPQSSG-UHFFFAOYSA-N 0 0 464.385 3.410 1 30 JGEFRN O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2cc(OC(F)(F)F)ccc2N1CN1CCOCC1 ZINC000040405359 563140083 /nfs/dbraw/zinc/14/00/83/563140083.db2.gz HUZCXPOMLPLTET-IMRQLAEWSA-N 0 0 497.474 3.051 1 30 JGEFRN O=C(/C=C/c1c[nH]c2ccccc12)N[C@@H](CCCCCC(=O)NO)C(=O)NCc1ccccc1 ZINC000040753337 563147738 /nfs/dbraw/zinc/14/77/38/563147738.db2.gz RGFSTHAKRWMHQO-TVXVBNPNSA-N 0 0 462.550 3.438 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(CO)[C@H]4CC[C@@]32C)C1 ZINC000040874566 563152028 /nfs/dbraw/zinc/15/20/28/563152028.db2.gz MVJLZLDYZPIRMP-FNMGNDPVSA-N 0 0 470.606 3.497 1 30 JGEFRN CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(C[C@@H]4CCCO4)CC3)O2)nn1 ZINC000040934394 563157428 /nfs/dbraw/zinc/15/74/28/563157428.db2.gz CUXQBMFIORELQC-AAGWSKCTSA-N 0 0 485.673 3.134 1 30 JGEFRN CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)OCc3ccccc3)nn2)O1 ZINC000040935341 563157753 /nfs/dbraw/zinc/15/77/53/563157753.db2.gz MFBJUSMWEWHEGS-MYSJAJEPSA-N 0 0 481.597 3.215 1 30 JGEFRN CN(c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000040956660 563160945 /nfs/dbraw/zinc/16/09/45/563160945.db2.gz NZPSTYAGNIOCBZ-KRWDZBQOSA-N 0 0 461.849 3.289 1 30 in-vivo JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1ccc(F)c(F)c1F ZINC000043077426 563166800 /nfs/dbraw/zinc/16/68/00/563166800.db2.gz JIKGEGASFPDXCW-QFYYESIMSA-N 0 0 457.408 3.053 1 30 JGEFRN C#CCn1cc(C(=O)N[C@H](CC(=O)NC2CCCCC2)c2ccccc2)c(=O)c2cccnc21 ZINC000043122411 563167635 /nfs/dbraw/zinc/16/76/35/563167635.db2.gz DSMOFVULKCXLTG-HSZRJFAPSA-N 0 0 456.546 3.340 1 30 JGEFRN CC1=C(C)[C@@H](O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000043562107 563170445 /nfs/dbraw/zinc/17/04/45/563170445.db2.gz APUZDLZWOPKUBG-HLJSCQFWSA-N 0 0 472.622 3.287 1 30 JGEFRN C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H]1CC3 ZINC000044221240 563172048 /nfs/dbraw/zinc/17/20/48/563172048.db2.gz WCMNMHDXXLKPKJ-JTBHPOIDSA-N 0 0 492.653 3.343 1 30 JGEFRN C/C(=C1/[C@H](O)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000044388458 563172457 /nfs/dbraw/zinc/17/24/57/563172457.db2.gz YARITIRBZOEIHO-RWNMZWDLSA-N 0 0 468.590 3.416 1 30 JGEFRN CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(F)cc1 ZINC000045372851 563193932 /nfs/dbraw/zinc/19/39/32/563193932.db2.gz OWTCPDPLVRLABE-IBGZPJMESA-N 0 0 459.474 3.010 1 30 JGEFRN O[C@@](Cn1cncn1)(CN1CCC(=NOCc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000049048503 563199597 /nfs/dbraw/zinc/19/95/97/563199597.db2.gz NIAMFPKPPDIRKC-HSZRJFAPSA-N 0 0 459.472 3.252 1 30 JGEFRN Cc1ccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049050000 563199866 /nfs/dbraw/zinc/19/98/66/563199866.db2.gz WRCVMAZJZCBVCX-XMMPIXPASA-N 0 0 455.509 3.421 1 30 JGEFRN O=[N+]([O-])c1cccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049066630 563200692 /nfs/dbraw/zinc/20/06/92/563200692.db2.gz DLYBWXVABNKMDV-HSZRJFAPSA-N 0 0 486.479 3.021 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000042804685 574414826 /nfs/dbraw/zinc/41/48/26/574414826.db2.gz DXWHOKCXBGLTMQ-KEWGCLRWSA-N 0 0 470.606 3.495 1 30 endogenous,in-man JGEFRN C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC[C@@H](CCC)Cc2ccccc2)cc1 ZINC000085592261 560065872 /nfs/dbraw/zinc/06/58/72/560065872.db2.gz MXGLOIKDLBBPIX-WACPENEOSA-N 0 0 456.579 3.277 1 30 biogenic,in-vitro JGEFRN COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc1OC ZINC000001484948 562920161 /nfs/dbraw/zinc/92/01/61/562920161.db2.gz MIHBCQWIBJDVPX-JUDWXZBOSA-N 0 0 496.556 3.445 1 30 in-vitro JGEFRN Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cccc(C#N)c1 ZINC000003937837 562930245 /nfs/dbraw/zinc/93/02/45/562930245.db2.gz IJTWXTIWZPKVDV-UHFFFAOYSA-N 0 0 483.933 3.416 1 30 JGEFRN CCCC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC ZINC000003946014 562930504 /nfs/dbraw/zinc/93/05/04/562930504.db2.gz LTLODUMKLVGFIL-UMLLEVENSA-N 0 0 456.491 3.317 1 30 JGEFRN C#CCNC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005722211 562934581 /nfs/dbraw/zinc/93/45/81/562934581.db2.gz ZOXQWHOONSZTHA-QFIPXVFZSA-N 0 0 451.523 3.128 1 30 JGEFRN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)[C@]2(O)C=CC(=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]132 ZINC000006041786 562936763 /nfs/dbraw/zinc/93/67/63/562936763.db2.gz XKNOGZSWLNIMQF-MZBJOSPHSA-N 0 0 492.915 3.001 1 30 JGEFRN COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]2O)c1 ZINC000008035710 562938841 /nfs/dbraw/zinc/93/88/41/562938841.db2.gz QJEQPAQTZONTCF-SOALBRGXSA-N 0 0 469.490 3.090 1 30 JGEFRN CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035673 562938850 /nfs/dbraw/zinc/93/88/50/562938850.db2.gz ZSWYUYOKOAKQBR-URAXNLJOSA-N 0 0 487.597 3.442 1 30 JGEFRN COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1 ZINC000008676168 562950466 /nfs/dbraw/zinc/95/04/66/562950466.db2.gz ZOEBKGHNVPZEHM-UHFFFAOYSA-N 0 0 488.569 3.261 1 30 JGEFRN CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCC3CC3)OC(=O)N2C1=O ZINC000008679886 562950777 /nfs/dbraw/zinc/95/07/77/562950777.db2.gz FCPJODDXCHGKEL-KULLRTCOSA-N 0 0 475.545 3.116 1 30 JGEFRN CC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008688076 562953680 /nfs/dbraw/zinc/95/36/80/562953680.db2.gz ZSWYUYOKOAKQBR-PKPSOTRXSA-N 0 0 487.597 3.442 3 30 JGEFRN O=C(C[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO ZINC000013436336 562962440 /nfs/dbraw/zinc/96/24/40/562962440.db2.gz DLHFXODLXJAOSF-XRODADMRSA-N 0 0 475.501 3.091 1 30 JGEFRN COc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000013438440 562962556 /nfs/dbraw/zinc/96/25/56/562962556.db2.gz SLHHOJZYTMNFRR-OKXSDPAFSA-N 0 0 458.373 3.415 1 30 JGEFRN COc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000013438437 562962616 /nfs/dbraw/zinc/96/26/16/562962616.db2.gz SLHHOJZYTMNFRR-WTPASJBYSA-N 0 0 458.373 3.415 1 30 JGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000013440845 562963110 /nfs/dbraw/zinc/96/31/10/562963110.db2.gz KVDUHWXHLYZRTK-OAQYLSRUSA-N 0 0 460.577 3.373 1 30 JGEFRN COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000013520960 562970771 /nfs/dbraw/zinc/97/07/71/562970771.db2.gz NPFGSGCFKYSLPI-UHFFFAOYSA-N 0 0 473.378 3.316 1 30 JGEFRN COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@@H]2C(=O)NO)cc1 ZINC000013588270 562977472 /nfs/dbraw/zinc/97/74/72/562977472.db2.gz OVUDWXYTKUKYAX-HSZRJFAPSA-N 0 0 468.531 3.068 1 30 JGEFRN N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(F)cc1Cl)CCC2 ZINC000013588559 562977593 /nfs/dbraw/zinc/97/75/93/562977593.db2.gz DHVCPOCKFALNNQ-UHFFFAOYSA-N 0 0 469.947 3.174 1 30 JGEFRN CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)(C)C)cc1)CC(=O)NO)C(C)(C)C ZINC000013741994 562987230 /nfs/dbraw/zinc/98/72/30/562987230.db2.gz DUJYANRTHPGKCR-DYESRHJHSA-N 0 0 463.619 3.322 1 30 JGEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cccc(C(C)(C)C#N)c1)C(=O)NO)C(C)(C)C ZINC000013802340 562994355 /nfs/dbraw/zinc/99/43/55/562994355.db2.gz QDIXPUMJVOLKDW-HSALFYBXSA-N 0 0 490.670 3.393 1 30 JGEFRN COc1cccc(-n2c3cc([C@](O)(c4cncn4C)c4ccc(C#N)cc4)ccc3n(C)c2=O)c1 ZINC000014955652 563007339 /nfs/dbraw/zinc/00/73/39/563007339.db2.gz AZZIYZHDQXWUCK-MHZLTWQESA-N 0 0 465.513 3.227 1 30 JGEFRN N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1 ZINC000014971174 563009746 /nfs/dbraw/zinc/00/97/46/563009746.db2.gz XAHPKDQGKQJQGR-ROUUACIJSA-N 0 0 487.450 3.173 1 30 JGEFRN Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1cccc(Br)c1 ZINC000021288934 563016595 /nfs/dbraw/zinc/01/65/95/563016595.db2.gz RZRMFKDJIYBSCW-UHFFFAOYSA-N 0 0 450.340 3.044 1 30 JGEFRN CN(C(=O)[C@H](CC#Cc1ccc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000025972185 563020718 /nfs/dbraw/zinc/02/07/18/563020718.db2.gz IQJHWUWPXHWKEW-DEOSSOPVSA-N 0 0 476.602 3.307 1 30 JGEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(OC(C)=O)C3=O)O1 ZINC000025976353 563020789 /nfs/dbraw/zinc/02/07/89/563020789.db2.gz HKMQASZYGCKRPZ-WSUBETFTSA-N 0 0 452.459 3.378 1 30 JGEFRN CO/N=C/[C@@H]1Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000026503136 563029284 /nfs/dbraw/zinc/02/92/84/563029284.db2.gz FDECRUZFDZBDAA-LHMXNNLQSA-N 0 0 457.479 3.167 1 30 JGEFRN O=C(CCCSC[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)NCc1ccccc1)NO ZINC000026821957 563035786 /nfs/dbraw/zinc/03/57/86/563035786.db2.gz IOEBTFUMDJIWRP-QHCPKHFHSA-N 0 0 479.602 3.202 1 30 JGEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO ZINC000026973904 563038486 /nfs/dbraw/zinc/03/84/86/563038486.db2.gz FXEYKJYOHRTUNG-VWPQPMDRSA-N 0 0 455.555 3.272 1 30 JGEFRN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1/C=N/OCc1ccc(N)cc1 ZINC000026991102 563038824 /nfs/dbraw/zinc/03/88/24/563038824.db2.gz DTKQQDFZIKLHQS-AWGDPTFISA-N 0 0 496.523 3.213 1 30 JGEFRN C(=NNC1=NCC2(CC2)CN1)c1c2ccccc2c(C=NNC2=NCC3(CC3)CN2)c2ccccc12 ZINC000027558983 563046608 /nfs/dbraw/zinc/04/66/08/563046608.db2.gz OUPCMLDBQJVYMZ-AWNSZPOUSA-N 0 0 478.604 3.319 1 30 JGEFRN COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)c(N(C)C)c1)C3=CC2=O ZINC000028094901 563055854 /nfs/dbraw/zinc/05/58/54/563055854.db2.gz IEAQNNJJAVQYLV-ANAVVURBSA-N 0 0 461.518 3.078 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1 ZINC000028376144 563062713 /nfs/dbraw/zinc/06/27/13/563062713.db2.gz HTTGXWWZNURROV-UPVQGACJSA-N 0 0 483.590 3.112 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1 ZINC000028378528 563062835 /nfs/dbraw/zinc/06/28/35/563062835.db2.gz HUNBFLZYPNPINY-RUZDIDTESA-N 0 0 483.590 3.113 1 30 JGEFRN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(=O)N(CC)CC)(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000028643283 563073117 /nfs/dbraw/zinc/07/31/17/563073117.db2.gz PZXZILJPYKECRG-FNQJFSOYSA-N 0 0 465.631 3.124 1 30 JGEFRN N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CC2CCCCC2)C1 ZINC000028817770 563079907 /nfs/dbraw/zinc/07/99/07/563079907.db2.gz MJTTZIIDZSNHRQ-SHQCIBLASA-N 0 0 472.674 3.486 1 30 JGEFRN NC(N)=NC(=O)c1ccc(C(=O)NCCCCNC(=O)c2ccc3ccc4cccc5ccc2c3c45)[nH]1 ZINC000029043649 563092018 /nfs/dbraw/zinc/09/20/18/563092018.db2.gz VEZFUOWXPWADPE-UHFFFAOYSA-N 0 0 494.555 3.266 1 30 JGEFRN CCCCCCCCn1c2cccc([N+](=O)[O-])c2cc2c(=O)n(CC(=O)OCC)c(=O)nc1-2 ZINC000038152096 563132362 /nfs/dbraw/zinc/13/23/62/563132362.db2.gz IPWCGJYRIHWIJM-UHFFFAOYSA-N 0 0 456.499 3.495 1 30 JGEFRN CC(C)=CC(=O)O/C=C/[C@H]1[C@H](CC(C)=O)C(=O)C(CO)=CC[C@]1(C)CC[C@@H](O)C(C)(C)O ZINC000038801169 563135447 /nfs/dbraw/zinc/13/54/47/563135447.db2.gz QITBJTPHBLIQAN-LMBGYOBZSA-N 0 0 450.572 3.031 1 30 JGEFRN COc1cccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCCC4)O3)nn2)c1OC ZINC000040410231 563140596 /nfs/dbraw/zinc/14/05/96/563140596.db2.gz IRTDFBSLXVGFPE-YXPKMTABSA-N 0 0 496.608 3.483 1 30 JGEFRN CN(C)c1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)OCc2ccccc2)cc1 ZINC000040577166 563146572 /nfs/dbraw/zinc/14/65/72/563146572.db2.gz QXSLPBHEQSXEJR-NRFANRHFSA-N 0 0 456.543 3.442 1 30 JGEFRN CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C(C)=O)CC1 ZINC000040916169 563155623 /nfs/dbraw/zinc/15/56/23/563155623.db2.gz PRXXVYZRLGMRLX-UHFFFAOYSA-N 0 0 468.602 3.118 1 30 JGEFRN COC(=O)[C@@H]1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C[C@@H]1c1ccccc1 ZINC000040939829 563158766 /nfs/dbraw/zinc/15/87/66/563158766.db2.gz VEJIKGPKRGNTRF-XXBNENTESA-N 0 0 453.470 3.286 1 30 JGEFRN COc1ccccc1NC(=N[C@@H](NC(=O)Cc1ccc(OC)c(OC)c1)C(C)(C)C)NC#N ZINC000040949390 563159231 /nfs/dbraw/zinc/15/92/31/563159231.db2.gz XJZOHXVKOWSMNM-JOCHJYFZSA-N 0 0 453.543 3.282 1 30 JGEFRN Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)cc(Cl)c2o1 ZINC000043064597 563166002 /nfs/dbraw/zinc/16/60/02/563166002.db2.gz ZZHYPLWGYBAHCD-IBGZPJMESA-N 0 0 470.961 3.237 1 30 JGEFRN CCCCCCCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O ZINC000043910738 563171353 /nfs/dbraw/zinc/17/13/53/563171353.db2.gz UNBHHFBCRIQNHL-RPWUZVMVSA-N 0 0 470.570 3.023 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000044404912 563172542 /nfs/dbraw/zinc/17/25/42/563172542.db2.gz SRYIGVUIFUEHSZ-LBVAZTCYSA-N 0 0 470.606 3.351 1 30 JGEFRN COc1cc(Nc2nccc(N3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)n2)cc(OC)c1OC ZINC000045195600 563177615 /nfs/dbraw/zinc/17/76/15/563177615.db2.gz NHLOJKGKOKGTKX-SFHVURJKSA-N 0 0 474.521 3.126 1 30 JGEFRN Cc1cc2c(ncnc2N2CCN(C(=NC#N)Nc3cccc(Br)c3)[C@@H](C)C2)[nH]1 ZINC000045260194 563183135 /nfs/dbraw/zinc/18/31/35/563183135.db2.gz XTTGFHVGRVSEQJ-AWEZNQCLSA-N 0 0 453.348 3.298 1 30 JGEFRN CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCCC4)cc4c5ccccc5[nH]c43)nc2C1=O ZINC000045364928 563192927 /nfs/dbraw/zinc/19/29/27/563192927.db2.gz VCOSTIKUFYJEDW-UHFFFAOYSA-N 0 0 479.496 3.413 1 30 JGEFRN CCOc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1 ZINC000049047284 563199516 /nfs/dbraw/zinc/19/95/16/563199516.db2.gz DNPNWGZXJBALIP-UHFFFAOYSA-N 0 0 488.606 3.298 1 30 JGEFRN Cc1ccccc1CON=C1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000049067776 563200830 /nfs/dbraw/zinc/20/08/30/563200830.db2.gz OHLZYJOYJWDZPK-DEOSSOPVSA-N 0 0 455.509 3.421 1 30 JGEFRN COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCOCC1 ZINC000049068553 563200983 /nfs/dbraw/zinc/20/09/83/563200983.db2.gz NWKUBQMZZLURDS-UCQKPKSFSA-N 0 0 450.491 3.318 1 30 JGEFRN C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCc3ccccc3)cc(O)c2C(=O)O[C@H]1C ZINC000049088526 563201711 /nfs/dbraw/zinc/20/17/11/563201711.db2.gz RDRIEBHWSHJWBL-SORXNQRVSA-N 0 0 452.503 3.417 1 30 JGEFRN O[C@@](Cn1cncn1)(CN1CCC(=NOCc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000049112942 563202604 /nfs/dbraw/zinc/20/26/04/563202604.db2.gz HLEBKNOAIBBXRJ-HSZRJFAPSA-N 0 0 459.472 3.252 1 30 JGEFRN CCOC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000101388121 569795695 /nfs/dbraw/zinc/79/56/95/569795695.db2.gz QADQQXJZXAPJIY-HFBDOXOYSA-N 0 0 464.309 3.079 2 30 JGEFRN C=C1[C@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]2[C@H](O)[C@H]1O ZINC000032296272 291492530 /nfs/dbraw/zinc/49/25/30/291492530.db2.gz CKPWNMFJQJVNER-DVITTYBWSA-N 0 0 456.535 3.454 1 30 biogenic,in-vitro JGEFRN CC1=CC(=O)[C@@]2(O1)c1c(cc(/C=C/c3ccc(O)c(O)c3)oc1=O)O[C@H]2c1ccc(O)c(O)c1 ZINC000014555363 291494481 /nfs/dbraw/zinc/49/44/81/291494481.db2.gz ZGKUEJPXTILOCD-SMFMQSIBSA-N 0 0 462.410 3.465 1 30 biogenic,in-vitro JGEFRN C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@H]1C ZINC000095910593 560058590 /nfs/dbraw/zinc/05/85/90/560058590.db2.gz MLMDWCVFKUVZGH-AKAZKRMISA-N 0 0 472.622 3.431 1 30 biogenic,in-vitro JGEFRN O=C1C(=NN2C(=S)N=NC2c2ccncc2)c2cc(Cl)ccc2N1CN1CCCCC1 ZINC000006018571 562936364 /nfs/dbraw/zinc/93/63/64/562936364.db2.gz HOOPXKBLUIMULK-ITYLOYPMSA-N 0 0 453.959 3.325 1 30 JGEFRN CC(C)C[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450207 562957147 /nfs/dbraw/zinc/95/71/47/562957147.db2.gz RAPHEYPJGISJNU-LBPRGKRZSA-N 0 0 466.428 3.493 1 30 JGEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450212 562957224 /nfs/dbraw/zinc/95/72/24/562957224.db2.gz VDDKIBQLKXMKIW-ZETCQYMHSA-N 0 0 458.792 3.120 1 30 JGEFRN COc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 ZINC000013436297 562962402 /nfs/dbraw/zinc/96/24/02/562962402.db2.gz LNOUSIQMHQJZBP-WIOYSNFSSA-N 0 0 460.530 3.191 1 30 JGEFRN CN(Cc1ccc2ccccc2c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 ZINC000013475464 562966984 /nfs/dbraw/zinc/96/69/84/562966984.db2.gz RFJXFAUMQWMQFB-UHFFFAOYSA-N 0 0 450.546 3.480 1 30 JGEFRN COc1cc2c(cc1OCCn1ccnc1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475669 562967053 /nfs/dbraw/zinc/96/70/53/562967053.db2.gz JXNUWKALOKMIDN-UHFFFAOYSA-N 0 0 498.547 3.140 1 30 JGEFRN O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(Oc3ccccc3)cc2)CC1 ZINC000013587227 562977028 /nfs/dbraw/zinc/97/70/28/562977028.db2.gz BEHXLWUVCGQRNZ-JOCHJYFZSA-N 0 0 457.552 3.173 1 30 JGEFRN O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(Oc2ccnc3ccccc32)cc1 ZINC000013587714 562977226 /nfs/dbraw/zinc/97/72/26/562977226.db2.gz SXUMCLTUZSYGJQ-FPOVZHCZSA-N 0 0 474.517 3.346 1 30 JGEFRN COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@H]2C(=O)NO)cc1 ZINC000013588271 562977551 /nfs/dbraw/zinc/97/75/51/562977551.db2.gz OVUDWXYTKUKYAX-QHCPKHFHSA-N 0 0 468.531 3.068 1 30 JGEFRN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC(C)(C)C ZINC000013731957 562985206 /nfs/dbraw/zinc/98/52/06/562985206.db2.gz ABIWLTAZMOAKEU-AABGKKOBSA-N 0 0 466.644 3.161 1 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2cccnc2)c2ccccc2)CC1 ZINC000013833280 563000335 /nfs/dbraw/zinc/00/03/35/563000335.db2.gz BVEQCHOPJBXACS-DQEYMECFSA-N 0 0 468.561 3.055 1 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2cccnc2)c2ccccc2)CC1 ZINC000013833278 563000385 /nfs/dbraw/zinc/00/03/85/563000385.db2.gz BVEQCHOPJBXACS-RPBOFIJWSA-N 0 0 468.561 3.055 1 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ccoc2)c2ccccc2)CC1 ZINC000013833282 563000408 /nfs/dbraw/zinc/00/04/08/563000408.db2.gz VVADGTGRKXUSJW-RPWUZVMVSA-N 0 0 457.534 3.253 1 30 JGEFRN COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H](CSCc3ccccc3)[C@@H]2C(=O)NO)cc1 ZINC000013864006 563003756 /nfs/dbraw/zinc/00/37/56/563003756.db2.gz RNMJVOBQCWORLK-VQTJNVASSA-N 0 0 464.609 3.149 1 30 JGEFRN C=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)[C@]3(OC)CCCN3C2=O)c2ccc3c(c2NC1=O)C=CC(C)(C)O3 ZINC000014615690 563006060 /nfs/dbraw/zinc/00/60/60/563006060.db2.gz OCKJJINPDXBXCN-RHLLTPQKSA-N 0 0 479.577 3.127 1 30 JGEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(OC(C)=O)C3=O)O1 ZINC000025976376 563020770 /nfs/dbraw/zinc/02/07/70/563020770.db2.gz HKMQASZYGCKRPZ-KPCPBYSCSA-N 0 0 452.459 3.378 1 30 JGEFRN CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(C)cc2)C(=O)N1 ZINC000026184660 563023931 /nfs/dbraw/zinc/02/39/31/563023931.db2.gz YKYLOHCKSMYHPL-DSITVLBTSA-N 0 0 495.620 3.092 1 30 JGEFRN C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000026380187 563026624 /nfs/dbraw/zinc/02/66/24/563026624.db2.gz BLMSHVAQEDCGSU-CQSZACIVSA-N 0 0 494.526 3.027 1 30 JGEFRN COc1ccc(S(=O)(=O)N2CC(C)(C)[C@H](CSCc3ccccc3)[C@@H]2C(=O)NO)cc1 ZINC000026828791 563036039 /nfs/dbraw/zinc/03/60/39/563036039.db2.gz RNMJVOBQCWORLK-WOJBJXKFSA-N 0 0 464.609 3.149 1 30 JGEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCc1ccccc1)C(=O)NO ZINC000026997616 563038915 /nfs/dbraw/zinc/03/89/15/563038915.db2.gz PKGJPJPGFGLRRN-VJBWXMMDSA-N 0 0 485.650 3.177 1 30 JGEFRN Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)C(=O)NO)cc1 ZINC000027083280 563039092 /nfs/dbraw/zinc/03/90/92/563039092.db2.gz NEDBMCYJGQZOFM-FTJBHMTQSA-N 0 0 487.600 3.136 1 30 JGEFRN CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)NO)cc2)cc1 ZINC000027519376 563044705 /nfs/dbraw/zinc/04/47/05/563044705.db2.gz FNUQESAUEFWUCJ-QHCPKHFHSA-N 0 0 451.548 3.041 1 30 JGEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccccc2F)C(=O)c2c[nH]cn2)Cc2cc(C#N)ccc21 ZINC000028815972 563079421 /nfs/dbraw/zinc/07/94/21/563079421.db2.gz MXMPCSIZBFAFNN-NRFANRHFSA-N 0 0 469.524 3.428 1 30 JGEFRN Cc1cc(C(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)no1 ZINC000028815932 563079446 /nfs/dbraw/zinc/07/94/46/563079446.db2.gz PQPUUXDJALOYFP-HXUWFJFHSA-N 0 0 490.564 3.004 1 30 JGEFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(N[C@H](CO)Cc4ccccc4C#N)cc[nH]c3=O)[nH]c21 ZINC000028893804 563085526 /nfs/dbraw/zinc/08/55/26/563085526.db2.gz JBAUWQHJKLLLCS-IBGZPJMESA-N 0 0 465.517 3.300 1 30 JGEFRN O=C(CCCCCC(=O)N(CC(=O)Nc1ccccc1)CC(=O)Nc1cccc2cccnc21)NO ZINC000029133402 563097533 /nfs/dbraw/zinc/09/75/33/563097533.db2.gz WJVHKXOFLRSFFU-UHFFFAOYSA-N 0 0 491.548 3.097 1 30 JGEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCNC(=O)Cc1cncn1C2 ZINC000029487999 563105678 /nfs/dbraw/zinc/10/56/78/563105678.db2.gz XOFBXIHLMNJMOE-UHFFFAOYSA-N 0 0 451.486 3.151 1 30 JGEFRN COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c2c1 ZINC000031872600 563108820 /nfs/dbraw/zinc/10/88/20/563108820.db2.gz WVIUXTCGGOVNHQ-UHFFFAOYSA-N 0 0 466.479 3.011 1 30 JGEFRN CO/N=C1\C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1 ZINC000034356485 563113213 /nfs/dbraw/zinc/11/32/13/563113213.db2.gz MLMDRTCOOJIVBB-FEWLIHMASA-N 0 0 457.530 3.420 1 30 JGEFRN Cn1cc(-c2ccc(S(C)(=O)=O)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)n1 ZINC000034884893 563117307 /nfs/dbraw/zinc/11/73/07/563117307.db2.gz SPPYGIZTMGWBEL-IAGOWNOFSA-N 0 0 462.522 3.182 1 30 JGEFRN CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C ZINC000040380012 563137361 /nfs/dbraw/zinc/13/73/61/563137361.db2.gz PUGVQJIZFAUFIH-KVZDTKSGSA-N 0 0 468.590 3.009 1 30 JGEFRN COc1ccc(C(=O)N(C)c2ccc3c(c2)nc(NC(=O)c2ccc(C#N)cc2)n3CCC(N)=O)cc1 ZINC000040420356 563141318 /nfs/dbraw/zinc/14/13/18/563141318.db2.gz QVNRUMIEALUOHI-UHFFFAOYSA-N 0 0 496.527 3.321 1 30 JGEFRN O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2C1=NNc1ccccc1[N+](=O)[O-] ZINC000040424365 563142854 /nfs/dbraw/zinc/14/28/54/563142854.db2.gz AVRGOCDNYXWVMM-UHFFFAOYSA-N 0 0 485.909 3.495 1 30 JGEFRN C=C(C)C(=O)OCCN1C(=O)c2ccccc2[C@]1(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccccc1 ZINC000040567620 563146101 /nfs/dbraw/zinc/14/61/01/563146101.db2.gz WXRBVJFGGFIGTQ-ZEZDXWPOSA-N 0 0 486.568 3.147 1 30 JGEFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(S(C)(=O)=O)cc2)C3=O)C(=O)O1 ZINC000040810621 563148697 /nfs/dbraw/zinc/14/86/97/563148697.db2.gz UIZWGJWYQITKKS-SRKIZSPNSA-N 0 0 482.558 3.154 1 30 JGEFRN CC(C)[C@H](NS(=O)(=O)c1cccc(Br)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000040919195 563156668 /nfs/dbraw/zinc/15/66/68/563156668.db2.gz ICGDAIPFPIFVLD-IBGZPJMESA-N 0 0 480.336 3.169 1 30 JGEFRN COc1ccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)NC(C)C)O3)nn2)cc1 ZINC000040936371 563158012 /nfs/dbraw/zinc/15/80/12/563158012.db2.gz ZPLWMMXIBGFAQN-PBIIQAGSSA-N 0 0 454.571 3.377 1 30 JGEFRN COc1ccccc1NC(=N[C@H](NC(=O)Cc1ccc(OC)c(OC)c1)C(C)(C)C)NC#N ZINC000040949388 563159135 /nfs/dbraw/zinc/15/91/35/563159135.db2.gz XJZOHXVKOWSMNM-QFIPXVFZSA-N 0 0 453.543 3.282 1 30 JGEFRN CN(c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000040956657 563160960 /nfs/dbraw/zinc/16/09/60/563160960.db2.gz NZPSTYAGNIOCBZ-QGZVFWFLSA-N 0 0 461.849 3.289 1 30 in-vivo JGEFRN O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCOCC1 ZINC000040957886 563161183 /nfs/dbraw/zinc/16/11/83/563161183.db2.gz UGTHWSAQVSKSJW-OQBIKMBDSA-N 0 0 469.339 3.291 1 30 JGEFRN CCN(CC)C(=O)CN(c1cc(C#N)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000040973242 563161473 /nfs/dbraw/zinc/16/14/73/563161473.db2.gz SVSITUVEUCFUJX-UHFFFAOYSA-N 0 0 465.959 3.293 1 30 JGEFRN CCCCCCCCCCCCO[C@H](CC)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O ZINC000044247095 563172010 /nfs/dbraw/zinc/17/20/10/563172010.db2.gz WMVLYJKCWDGCOY-PSBKLILYSA-N 0 0 468.639 3.217 1 30 JGEFRN CCCCCCCCCCCC(=O)O[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)NC[C@H](O)CC(=O)OC ZINC000044360212 563172262 /nfs/dbraw/zinc/17/22/62/563172262.db2.gz NKCAMZIYBHRHKW-ISQLDUATSA-N 0 0 487.634 3.447 1 30 JGEFRN C=C[C@]1(C)C[C@@H](OC(=O)c2cncn(COC)c2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000045301228 563185771 /nfs/dbraw/zinc/18/57/71/563185771.db2.gz WNTYWXQIMRFBAN-ABHWRXCCSA-N 0 0 486.609 3.367 1 30 JGEFRN C[C@H](N=CC=CN[C@@H](C)C(=O)OCOCc1ccccc1)C(=O)OCOCc1ccccc1 ZINC000045337755 563190599 /nfs/dbraw/zinc/19/05/99/563190599.db2.gz CLPJVQGWCCOULZ-XOZZXBRXSA-N 0 0 454.523 3.373 1 30 JGEFRN CC(C)C[C@@H](C=O)NC(=O)[C@@H](NCS(=O)(=O)c1ccc(/N=N/N2CCCCC2)cc1)C(C)C ZINC000049021397 563197749 /nfs/dbraw/zinc/19/77/49/563197749.db2.gz UPWZAOYQLGCCIX-ASGKXULQSA-N 0 0 479.647 3.246 1 30 JGEFRN COc1ccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049054235 563200392 /nfs/dbraw/zinc/20/03/92/563200392.db2.gz DPAGDDFHNXCUKE-XMMPIXPASA-N 0 0 471.508 3.121 1 30 JGEFRN COc1cccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067042 563200747 /nfs/dbraw/zinc/20/07/47/563200747.db2.gz PBAQILLEWKKRSE-DEOSSOPVSA-N 0 0 471.508 3.121 1 30 JGEFRN CCCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000049881889 563204682 /nfs/dbraw/zinc/20/46/82/563204682.db2.gz IFNVUOZSWBTPCY-FQEVSTJZSA-N 0 0 472.565 3.452 1 30 JGEFRN CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1 ZINC000053243972 563205414 /nfs/dbraw/zinc/20/54/14/563205414.db2.gz XWUWFTNLBIWYTM-UHFFFAOYSA-N 0 0 485.459 3.004 1 30 JGEFRN CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000118937085 571847067 /nfs/dbraw/zinc/84/70/67/571847067.db2.gz DXWHOKCXBGLTMQ-AWROWWNASA-N 0 0 470.606 3.495 1 30 endogenous,in-man JGEFRN C[C@@H]([C@H]1CC[C@@]2(O)[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@H](C)[C@@H](C)C(=O)O1 ZINC000118937288 571848590 /nfs/dbraw/zinc/84/85/90/571848590.db2.gz LTYSVVJJHYDSMR-YJIRROIXSA-N 0 0 472.622 3.431 1 30 endogenous,in-man JGEFRN N#CC1(C#N)[C@@H](c2ccccc2)O[C@@]2(I)CCCC[C@H]2[C@]1(C#N)C(N)=O ZINC000096336765 130073623 /nfs/dbraw/zinc/07/36/23/130073623.db2.gz OEHLGWRGSLLPFK-SFUIVIKGSA-N 0 0 460.275 3.108 2 30 JGEFRN CC1=C[C@@H]2[C@H](CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]23O)C1=O ZINC000103551098 560051719 /nfs/dbraw/zinc/05/17/19/560051719.db2.gz HHPIZKZZGUIAPH-XLXOLHELSA-N 0 0 488.621 3.229 1 30 biogenic,in-vitro JGEFRN CC1(C)[C@H](O)CC(=O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000003978265 560192252 /nfs/dbraw/zinc/19/22/52/560192252.db2.gz BSZLLSHGSWKZRE-JLYGSRBZSA-N 0 0 456.535 3.393 3 30 in-vitro JGEFRN CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)[C@H](O)C[C@H]12 ZINC000008214851 560206985 /nfs/dbraw/zinc/20/69/85/560206985.db2.gz UIUKQADPLSFRBN-DNXHFCKPSA-N 0 0 456.535 3.201 3 30 in-vitro JGEFRN CCNC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc32)c1C#N ZINC000002005480 562924474 /nfs/dbraw/zinc/92/44/74/562924474.db2.gz GSMWKYQZPCPTFR-UHFFFAOYSA-N 0 0 461.522 3.284 1 30 JGEFRN CNC(=NS(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000004847321 562933783 /nfs/dbraw/zinc/93/37/83/562933783.db2.gz VXVYAAXIGIEBPP-HXUWFJFHSA-N 0 0 460.003 3.450 1 30 in-vivo JGEFRN C#CCNC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005722205 562934559 /nfs/dbraw/zinc/93/45/59/562934559.db2.gz NIPLJZQDWNZBAK-QFIPXVFZSA-N 0 0 451.523 3.128 1 30 JGEFRN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@]132 ZINC000005801305 562934857 /nfs/dbraw/zinc/93/48/57/562934857.db2.gz WSKINQKLEOPHRR-SVBPBHIXSA-N 0 0 473.481 3.488 1 30 JGEFRN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@@]132 ZINC000005801306 562934892 /nfs/dbraw/zinc/93/48/92/562934892.db2.gz WSKINQKLEOPHRR-KAYWLYCHSA-N 0 0 473.481 3.488 1 30 JGEFRN CC1(C)OC[C@H](CSC2=C(SC[C@@H]3COC(C)(C)O3)C(=O)c3ncccc3C2=O)O1 ZINC000008020464 562938596 /nfs/dbraw/zinc/93/85/96/562938596.db2.gz QDOHSDLRRDXOMQ-OLZOCXBDSA-N 0 0 451.566 3.442 1 30 aggregator JGEFRN CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O ZINC000008035654 562938802 /nfs/dbraw/zinc/93/88/02/562938802.db2.gz OHJIRAJPMLYMQP-PAFBPONTSA-N 0 0 487.597 3.441 1 30 JGEFRN CC1(C)[C@H](O)CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312 ZINC000008681276 562951245 /nfs/dbraw/zinc/95/12/45/562951245.db2.gz BSZLLSHGSWKZRE-JXVSKMFBSA-N 0 0 456.535 3.393 1 30 JGEFRN CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450204 562957114 /nfs/dbraw/zinc/95/71/14/562957114.db2.gz XFNJKSWXHKYCFN-MRXNPFEDSA-N 0 0 452.401 3.103 1 30 JGEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450274 562957267 /nfs/dbraw/zinc/95/72/67/562957267.db2.gz IWTGCCHOUSDKHV-QMMMGPOBSA-N 0 0 476.317 3.138 1 30 JGEFRN C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O ZINC000013518195 562970599 /nfs/dbraw/zinc/97/05/99/562970599.db2.gz ZZFYPMWQKLOJIR-MRXNPFEDSA-N 0 0 453.520 3.456 1 30 JGEFRN Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@@H]2C(=O)NO)cc1 ZINC000013588268 562977522 /nfs/dbraw/zinc/97/75/22/562977522.db2.gz RILFWDKQYPJIOQ-HSZRJFAPSA-N 0 0 452.532 3.368 1 30 JGEFRN CC(C)=NN1C(=O)C[C@@]2(C1=O)c1ccccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000013601154 562978321 /nfs/dbraw/zinc/97/83/21/562978321.db2.gz YVIMPIRYYUOMHN-JOCHJYFZSA-N 0 0 486.297 3.163 1 30 JGEFRN CCn1c2cc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]c2c(=O)n(CC)c1=O ZINC000013678829 562983891 /nfs/dbraw/zinc/98/38/91/562983891.db2.gz AJVYKTWTYTZZBL-UHFFFAOYSA-N 0 0 457.490 3.087 1 30 JGEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc21)C(=O)NO)C(C)(C)C ZINC000013802339 562994371 /nfs/dbraw/zinc/99/43/71/562994371.db2.gz YAWCEEHWRJZVNM-HLAWJBBLSA-N 0 0 488.654 3.281 1 30 JGEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12 ZINC000013813026 562995838 /nfs/dbraw/zinc/99/58/38/562995838.db2.gz UBDGCHIIPXQMRZ-AWLYMVTPSA-N 0 0 488.541 3.031 1 30 JGEFRN COc1cc(NC(=NC#N)Nc2cccc(CNC(=O)NC[C@H]3CCCO3)c2)ccc1-c1cnco1 ZINC000013818921 562997085 /nfs/dbraw/zinc/99/70/85/562997085.db2.gz IONDQCDXEHOPKD-HXUWFJFHSA-N 0 0 489.536 3.499 1 30 JGEFRN CCOc1ncccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000026173066 563023455 /nfs/dbraw/zinc/02/34/55/563023455.db2.gz QRZPLNXYFZWRNQ-UHFFFAOYSA-N 0 0 460.538 3.051 1 30 JGEFRN CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO ZINC000026649590 563031906 /nfs/dbraw/zinc/03/19/06/563031906.db2.gz XKKRDGGNAWMGHM-QGZVFWFLSA-N 0 0 452.554 3.010 1 30 JGEFRN O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C1CCCCC1)NO ZINC000026667073 563032977 /nfs/dbraw/zinc/03/29/77/563032977.db2.gz MRELQKSAEOSINH-GOTSBHOMSA-N 0 0 451.567 3.122 1 30 JGEFRN O=C(CCCSC[C@H](NC(=O)c1cccc2ccccc21)C(=O)NCc1ccccc1)NO ZINC000026751836 563035229 /nfs/dbraw/zinc/03/52/29/563035229.db2.gz DDCNSINSKKXJEB-QFIPXVFZSA-N 0 0 465.575 3.273 1 30 JGEFRN N#C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)C2CCCC2)c1 ZINC000027519368 563044709 /nfs/dbraw/zinc/04/47/09/563044709.db2.gz ABZCWEMXIOFRPH-SMIHKQSGSA-N 0 0 490.604 3.170 1 30 JGEFRN CN(C)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)NO)cc2)cc1 ZINC000027519531 563044805 /nfs/dbraw/zinc/04/48/05/563044805.db2.gz JXSWSZIEDSTKDW-QHCPKHFHSA-N 0 0 467.547 3.166 1 30 JGEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(Br)cc(Br)c2=O)[C@@H]1O ZINC000027553476 563046153 /nfs/dbraw/zinc/04/61/53/563046153.db2.gz BUIIGLYUICIPBV-CABCVRRESA-N 0 0 454.118 3.366 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1 ZINC000028355747 563061440 /nfs/dbraw/zinc/06/14/40/563061440.db2.gz LCIIHDPWZSSNGB-XMMPIXPASA-N 0 0 470.547 3.341 1 30 JGEFRN C#CCCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000028523769 563066985 /nfs/dbraw/zinc/06/69/85/563066985.db2.gz UWSICUIGOZGQKL-VHPHCEBOSA-N 0 0 470.518 3.394 1 30 JGEFRN CCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 ZINC000028642349 563072778 /nfs/dbraw/zinc/07/27/78/563072778.db2.gz ALWRDKCJCRIARF-UHFFFAOYSA-N 0 0 454.442 3.354 1 30 JGEFRN CCC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882557 563084846 /nfs/dbraw/zinc/08/48/46/563084846.db2.gz SMXHQQKWMTXJLJ-QFIPXVFZSA-N 0 0 489.575 3.181 1 30 JGEFRN Cc1ccn(/N=C/Cc2cccc(C(F)(F)F)c2)c(=O)c1CC(=O)NCc1ccc(N)nc1 ZINC000029040404 563091418 /nfs/dbraw/zinc/09/14/18/563091418.db2.gz KPFZIDPHTLXIGH-OOEWDAAOSA-N 0 0 457.456 3.088 1 30 JGEFRN CN1C(=O)CNC(=O)Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc1c3c2 ZINC000029476213 563104931 /nfs/dbraw/zinc/10/49/31/563104931.db2.gz QJAYXHNDUQQSPN-UHFFFAOYSA-N 0 0 451.486 3.384 1 30 JGEFRN CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@@]132 ZINC000031909596 563109155 /nfs/dbraw/zinc/10/91/55/563109155.db2.gz LGOBZRKSJVAFEI-RRPNLBNLSA-N 0 0 457.482 3.475 1 30 JGEFRN CCCCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@H](O)CS ZINC000034801681 563115620 /nfs/dbraw/zinc/11/56/20/563115620.db2.gz CISYKXQCUSYTKA-TZRRMPRUSA-N 0 0 499.762 3.157 1 30 JGEFRN CCOC(=O)Nc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1 ZINC000035323186 563120044 /nfs/dbraw/zinc/12/00/44/563120044.db2.gz IUWBUHSZZQYKSC-UHFFFAOYSA-N 0 0 452.488 3.329 1 30 JGEFRN COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000039326809 563136626 /nfs/dbraw/zinc/13/66/26/563136626.db2.gz JIHYVZVQZWVCJH-JYFOCSDGSA-N 0 0 455.507 3.378 1 30 JGEFRN COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000040403258 563139735 /nfs/dbraw/zinc/13/97/35/563139735.db2.gz OYHAVUKCXHNWOD-QQJYNPJZSA-N 0 0 459.454 3.063 1 30 JGEFRN C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000040939171 563158587 /nfs/dbraw/zinc/15/85/87/563158587.db2.gz UBKDZASKYWHZPJ-SQFRFZBRSA-N 0 0 452.632 3.327 1 30 JGEFRN CCCCCCCCCCCC/C=C\[C@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@H](O)CCC(N)=O ZINC000042784702 563162728 /nfs/dbraw/zinc/16/27/28/563162728.db2.gz OTRPWBCWZHEUEL-ZPFHVPHMSA-N 0 0 487.707 3.110 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1cccc(Br)c1 ZINC000043013116 563164298 /nfs/dbraw/zinc/16/42/98/563164298.db2.gz GIZQRVDABPMVFV-ACJLOTCBSA-N 0 0 482.334 3.398 1 30 JGEFRN C#CCn1cc(C(=O)N[C@H](C(=O)NC2CCCC2)c2ccccc2)c(=O)c2ccc(Cl)nc21 ZINC000043120620 563167545 /nfs/dbraw/zinc/16/75/45/563167545.db2.gz DBQMJVRZXGFLGX-NRFANRHFSA-N 0 0 462.937 3.213 1 30 JGEFRN C#CCn1cc(C(=O)N[C@@H](CC(=O)NC2CCCCC2)c2ccccc2)c(=O)c2cccnc21 ZINC000043122409 563167609 /nfs/dbraw/zinc/16/76/09/563167609.db2.gz DSMOFVULKCXLTG-QHCPKHFHSA-N 0 0 456.546 3.340 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@H]24)C1 ZINC000043620322 563170807 /nfs/dbraw/zinc/17/08/07/563170807.db2.gz GUTRJAVJYHGRQZ-BGDMQGTOSA-N 0 0 482.573 3.040 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@H](O)[C@]23C)C1 ZINC000044306005 563172121 /nfs/dbraw/zinc/17/21/21/563172121.db2.gz DGZBYFRXLDYRMK-XLVSLIJYSA-N 0 0 470.606 3.351 1 30 biogenic,in-vitro JGEFRN N=C(N)Nc1nc(-c2ccc(NC(=O)Nc3cccc(-c4csc(NC(=N)N)n4)c3)cc2)cs1 ZINC000045303158 563187112 /nfs/dbraw/zinc/18/71/12/563187112.db2.gz QRUMINXHFFEYGQ-UHFFFAOYSA-N 0 0 492.594 3.387 1 30 JGEFRN Cc1cccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)c1 ZINC000045391063 563195102 /nfs/dbraw/zinc/19/51/02/563195102.db2.gz JUIKTIPLSYOKNZ-FQEVSTJZSA-N 0 0 455.511 3.180 1 30 JGEFRN N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[nH]n3)c(F)c2)Cc2ccccc2F)cc1 ZINC000049034801 563198543 /nfs/dbraw/zinc/19/85/43/563198543.db2.gz AZUDKTWLENPMEO-UHFFFAOYSA-N 0 0 466.473 3.408 1 30 in-vivo JGEFRN O[C@](Cn1cncn1)(CN1CCC(=NOCc2cccc(F)c2)CC1)c1ccc(F)cc1F ZINC000049048499 563199602 /nfs/dbraw/zinc/19/96/02/563199602.db2.gz YZWRBNVONOGYIN-QHCPKHFHSA-N 0 0 459.472 3.252 1 30 JGEFRN O=[N+]([O-])c1ccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049067203 563200769 /nfs/dbraw/zinc/20/07/69/563200769.db2.gz GIMNXLIPMNGZQL-QHCPKHFHSA-N 0 0 486.479 3.021 1 30 JGEFRN N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC3CC3)cc2)Cc2ccccn2)cc1 ZINC000049112108 563202393 /nfs/dbraw/zinc/20/23/93/563202393.db2.gz YUJYRGRWVQPUCK-UHFFFAOYSA-N 0 0 460.559 3.484 1 30 JGEFRN CC=CC=CC(=O)C1=C[C@@]2(C)[C@H]3C(C(=O)C=CC=CC)C(=O)C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O ZINC000049850875 563204409 /nfs/dbraw/zinc/20/44/09/563204409.db2.gz LWSINBJYBUDMIK-KVPLBEEKSA-N 0 0 496.556 3.407 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000256072970 571856494 /nfs/dbraw/zinc/85/64/94/571856494.db2.gz DXWHOKCXBGLTMQ-PZWLRZKMSA-N 0 0 470.606 3.495 1 30 endogenous,in-man JGEFRN C=C1[C@@H](OC(C)=O)[C@@]23C[C@H]1C[C@@H]1OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5[C@H](OC(C)=O)[C@@]2(O)OC[C@]54[C@H]13 ZINC000095913449 291492523 /nfs/dbraw/zinc/49/25/23/291492523.db2.gz ICDHTKBXLLBPQJ-UYLRGJIISA-N 0 0 490.593 3.107 1 30 biogenic,in-vitro JGEFRN CC1=C[C@@H]2[C@@H](CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]23O)C1=O ZINC000095910432 291494510 /nfs/dbraw/zinc/49/45/10/291494510.db2.gz HHPIZKZZGUIAPH-WNMLQPOLSA-N 0 0 488.621 3.229 1 30 biogenic,in-vitro JGEFRN C=CCn1c(SCc2cccc(F)c2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O ZINC000003052231 562926610 /nfs/dbraw/zinc/92/66/10/562926610.db2.gz BMGPURKOTMAMIU-UHFFFAOYSA-N 0 0 480.565 3.351 3 30 JGEFRN CCC[C@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)NCCCCCC(=O)NO)C(=O)[C@@H]1CC(C)C ZINC000003817905 562929026 /nfs/dbraw/zinc/92/90/26/562929026.db2.gz OPZCIHCPGQFVBK-VSKRKVRLSA-N 0 0 473.614 3.227 1 30 JGEFRN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@@]132 ZINC000005801308 562934895 /nfs/dbraw/zinc/93/48/95/562934895.db2.gz WSKINQKLEOPHRR-RRPNLBNLSA-N 0 0 473.481 3.488 1 30 JGEFRN CC1(C)OC[C@H](CSC2=C(SC[C@@H]3COC(C)(C)O3)C(=O)c3cccnc3C2=O)O1 ZINC000008020492 562938661 /nfs/dbraw/zinc/93/86/61/562938661.db2.gz QDOHSDLRRDXOMQ-QWHCGFSZSA-N 0 0 451.566 3.442 1 30 aggregator JGEFRN CCOc1ccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(C#N)cc4)c23)cc1 ZINC000013674249 562983067 /nfs/dbraw/zinc/98/30/67/562983067.db2.gz IUJNAYWEKJFNKC-QFZWGZQFSA-N 0 0 457.490 3.363 1 30 JGEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000013776898 562991034 /nfs/dbraw/zinc/99/10/34/562991034.db2.gz BWPZARSJOUWFCK-XXBNENTESA-N 0 0 464.566 3.069 1 30 JGEFRN CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1 ZINC000013797881 562993505 /nfs/dbraw/zinc/99/35/05/562993505.db2.gz FNUQESAUEFWUCJ-HSZRJFAPSA-N 0 0 451.548 3.041 1 30 JGEFRN COc1cc(NC(=NC#N)Nc2cccc(CNC(=O)NC[C@@H]3CCCO3)c2)ccc1-c1cnco1 ZINC000013818918 562997090 /nfs/dbraw/zinc/99/70/90/562997090.db2.gz IONDQCDXEHOPKD-FQEVSTJZSA-N 0 0 489.536 3.499 1 30 JGEFRN O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nncn1-2 ZINC000013821076 562997625 /nfs/dbraw/zinc/99/76/25/562997625.db2.gz OAAIZYWOXFCBGX-UHFFFAOYSA-N 0 0 461.456 3.405 1 30 JGEFRN CC1=CC(=O)[C@]2(O1)c1c(cc(/C=C/c3ccc(O)c(O)c3)oc1=O)O[C@H]2c1ccc(O)c(O)c1 ZINC000014555360 563005847 /nfs/dbraw/zinc/00/58/47/563005847.db2.gz ZGKUEJPXTILOCD-YXGSLQHTSA-N 0 0 462.410 3.465 1 30 JGEFRN N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1 ZINC000014971151 563009730 /nfs/dbraw/zinc/00/97/30/563009730.db2.gz BLQYPJAWNZQHRK-OALUTQOASA-N 0 0 483.487 3.175 1 30 JGEFRN C#CCNC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000017196938 563013640 /nfs/dbraw/zinc/01/36/40/563013640.db2.gz ZOXQWHOONSZTHA-JOCHJYFZSA-N 0 0 451.523 3.128 1 30 JGEFRN Cc1[nH]c(=O)nc(N(CCO)N=Cc2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000017251848 563013933 /nfs/dbraw/zinc/01/39/33/563013933.db2.gz JRKARMFZFFRTQZ-WYMPLXKRSA-N 0 0 460.321 3.470 1 30 JGEFRN CO/N=C/C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000026498879 563029005 /nfs/dbraw/zinc/02/90/05/563029005.db2.gz JEEGPKMLRDXBSX-ISGJEAITSA-N 0 0 455.463 3.391 1 30 JGEFRN O=C(N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO)OCc1ccccc1 ZINC000026653974 563032262 /nfs/dbraw/zinc/03/22/62/563032262.db2.gz TTXZWLDILJPYPT-OAQYLSRUSA-N 0 0 470.503 3.053 1 30 JGEFRN C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCCc1ccccc1)C(=O)NO ZINC000026653082 563032275 /nfs/dbraw/zinc/03/22/75/563032275.db2.gz IXBLAZNLURBEMT-DEOSSOPVSA-N 0 0 454.548 3.349 1 30 JGEFRN CCCCN(CC(=O)NO)C(=O)CN(CC1CCCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000026672866 563033407 /nfs/dbraw/zinc/03/34/07/563033407.db2.gz IZRBMZAYLCRHAM-UHFFFAOYSA-N 0 0 477.562 3.452 1 30 JGEFRN CO/N=C/c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000026752224 563035348 /nfs/dbraw/zinc/03/53/48/563035348.db2.gz PTYVHKCVNOBPTM-NFOCSMLPSA-N 0 0 490.516 3.304 1 30 JGEFRN O=C(NO)[C@@H](CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1 ZINC000026817697 563035567 /nfs/dbraw/zinc/03/55/67/563035567.db2.gz KFTWEWMQNRZZNL-IBGZPJMESA-N 0 0 466.515 3.089 1 30 JGEFRN N#C[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)c2ccccc2)c1 ZINC000027520556 563044878 /nfs/dbraw/zinc/04/48/78/563044878.db2.gz AUPQKZYRWWBDRV-SDHSZQHLSA-N 0 0 498.583 3.293 1 30 JGEFRN COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@](C)(CC[C@@]4(O)C(C)(C)C=CC(=O)[C@@]42C)O3)cc1 ZINC000028758971 563078058 /nfs/dbraw/zinc/07/80/58/563078058.db2.gz FNHNBWWIASUEQH-HVWQDESWSA-N 0 0 466.530 3.436 1 30 in-vitro JGEFRN Cn1cnc(CN2C[C@H](N(Cc3ccccc3F)C(=O)c3cn(C)cn3)Cc3cc(C#N)ccc32)c1 ZINC000028821882 563080815 /nfs/dbraw/zinc/08/08/15/563080815.db2.gz CIMOSLWAYIUMRZ-HSZRJFAPSA-N 0 0 483.551 3.438 1 30 JGEFRN O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(C(F)(F)F)nc3ccccc23)cc1 ZINC000028821961 563080879 /nfs/dbraw/zinc/08/08/79/563080879.db2.gz RGJDIXGJLGTWJM-AZUAARDMSA-N 0 0 473.451 3.485 1 30 JGEFRN CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@@]132 ZINC000031909593 563109133 /nfs/dbraw/zinc/10/91/33/563109133.db2.gz LGOBZRKSJVAFEI-KAYWLYCHSA-N 0 0 457.482 3.475 1 30 JGEFRN CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(C(=O)c3ccccc3)C[C@H]2C1=O ZINC000034787145 563115068 /nfs/dbraw/zinc/11/50/68/563115068.db2.gz POOXGNGZUXTIQE-CPJSRVTESA-N 0 0 455.543 3.041 1 30 in-vitro JGEFRN C=C[C@@](C)(O)C[C@H](OC(C)=O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 ZINC000036471948 563130308 /nfs/dbraw/zinc/13/03/08/563130308.db2.gz MFWAONAGQVIAJO-QHOVAVLXSA-N 0 0 478.582 3.452 1 30 JGEFRN C=C[C@](C)(O)C[C@H](OC(C)=O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 ZINC000036471950 563130322 /nfs/dbraw/zinc/13/03/22/563130322.db2.gz MFWAONAGQVIAJO-UMFGWZRCSA-N 0 0 478.582 3.452 1 30 JGEFRN CS(=O)(=O)CCCn1c2ccccc2nc1Cn1c2ccccc2n(CCCCC#N)c1=O ZINC000038142816 563131493 /nfs/dbraw/zinc/13/14/93/563131493.db2.gz JNROHRCZJFUTNE-UHFFFAOYSA-N 0 0 465.579 3.330 1 30 JGEFRN Cc1ccc(NC(=S)N/N=C2/c3cc(OC(F)(F)F)ccc3N(CN3CCOCC3)C2=O)cc1 ZINC000040402441 563139626 /nfs/dbraw/zinc/13/96/26/563139626.db2.gz OSNPLFFESURPKF-DIBXZPPDSA-N 0 0 493.511 3.221 1 30 JGEFRN CN(C)c1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)/C=C/c2ccccc2)cc1 ZINC000040577150 563146587 /nfs/dbraw/zinc/14/65/87/563146587.db2.gz AFDNHHFUUNUEEI-CAVPUYEOSA-N 0 0 452.555 3.345 1 30 JGEFRN O=C(CCCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1)NO ZINC000040766957 563148434 /nfs/dbraw/zinc/14/84/34/563148434.db2.gz NBTNMDCPTPQEOB-HNUKHCCRSA-N 0 0 455.599 3.460 1 30 JGEFRN CN(Cc1ccccc1)C(=S)N/N=C/c1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)cc1 ZINC000040914723 563155298 /nfs/dbraw/zinc/15/52/98/563155298.db2.gz KEZGFAAUGYMCSO-JKJBWYPBSA-N 0 0 464.551 3.294 1 30 JGEFRN COc1ccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCCC4)O3)nn2)cc1 ZINC000040919191 563156590 /nfs/dbraw/zinc/15/65/90/563156590.db2.gz VIMKXODJUTXEOD-KYXKYNKESA-N 0 0 466.582 3.474 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cc(F)cc(C(F)(F)F)c1 ZINC000042967072 563163856 /nfs/dbraw/zinc/16/38/56/563163856.db2.gz ZNCJZQCFCDZUIZ-OAHLLOKOSA-N 0 0 457.383 3.407 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1cccc(Br)c1 ZINC000043013113 563164238 /nfs/dbraw/zinc/16/42/38/563164238.db2.gz GIZQRVDABPMVFV-UGSOOPFHSA-N 0 0 482.334 3.398 1 30 JGEFRN CC(=O)OCCCCn1c(CN2C(=O)/C(=N/OCCF)c3cccnc32)nc2ccccc21 ZINC000043020754 563164963 /nfs/dbraw/zinc/16/49/63/563164963.db2.gz HLDGTQFZEYOKAV-SZXQPVLSSA-N 0 0 453.474 3.012 1 30 JGEFRN CN1CCN(C)C1=N/N=C/c1c2ccccc2c(/C=N/N=C2N(C)CCN2C)c2ccccc12 ZINC000043397067 563169722 /nfs/dbraw/zinc/16/97/22/563169722.db2.gz ZAWJJTSPJRZEDB-XUIWWLCJSA-N 0 0 454.582 3.127 1 30 JGEFRN O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(C2CC2)CC1 ZINC000045258021 563182884 /nfs/dbraw/zinc/18/28/84/563182884.db2.gz UFDRBHXMFJJJFE-UHFFFAOYSA-N 0 0 450.944 3.408 1 30 JGEFRN Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)c(C)c1 ZINC000045374113 563193993 /nfs/dbraw/zinc/19/39/93/563193993.db2.gz GJYDHFLFZAQNDQ-NRFANRHFSA-N 0 0 469.538 3.488 1 30 JGEFRN Cc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1 ZINC000049110023 563202175 /nfs/dbraw/zinc/20/21/75/563202175.db2.gz HCEJOINDKHKFPT-UHFFFAOYSA-N 0 0 458.580 3.207 1 30 JGEFRN CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000053298350 563205745 /nfs/dbraw/zinc/20/57/45/563205745.db2.gz MDILCRFEKWGLDH-UHFFFAOYSA-N 0 0 459.543 3.098 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000256072971 571856585 /nfs/dbraw/zinc/85/65/85/571856585.db2.gz DXWHOKCXBGLTMQ-QATSGDOOSA-N 0 0 470.606 3.495 1 30 endogenous,in-man JGEFRN C[C@H]1C(=O)O[C@@H]([C@H]2O[C@]34C[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@@H]5C[C@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C ZINC000095099403 560062552 /nfs/dbraw/zinc/06/25/52/560062552.db2.gz FACPJZWATGVLOU-AORYTZFGSA-N 0 0 454.563 3.183 1 30 biogenic,in-vitro JGEFRN CC1(C)O[C@@H]2CCC(=O)O[C@]23[C@H]1CC(=O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 ZINC000059586353 560082950 /nfs/dbraw/zinc/08/29/50/560082950.db2.gz CVJHGBBCIQMLKT-DZJYIAHRSA-N 0 0 470.518 3.280 1 30 biogenic,in-vitro JGEFRN COC(=O)[C@]1(C)[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CO)CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000038256655 560086326 /nfs/dbraw/zinc/08/63/26/560086326.db2.gz FRQQICZGMXISSV-LAMXMUIOSA-N 0 0 486.561 3.391 1 30 biogenic,in-vitro JGEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO ZINC000003821628 562929327 /nfs/dbraw/zinc/92/93/27/562929327.db2.gz XEONYLBJVDXPRB-BDTNDASRSA-N 0 0 482.581 3.094 1 30 JGEFRN COc1ccccc1/N=C1\SCCN1C(=S)Nc1ccc(S(=O)(=O)/N=C/N(C)C)cc1 ZINC000005582743 562934402 /nfs/dbraw/zinc/93/44/02/562934402.db2.gz WBPUJMYTGVYMMV-HXYUTAHXSA-N 0 0 477.637 3.407 1 30 JGEFRN COC(=O)CCC(=O)O[C@]1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O ZINC000008860643 562955172 /nfs/dbraw/zinc/95/51/72/562955172.db2.gz VVZFCLWSBDXRKE-JOCHJYFZSA-N 0 0 491.290 3.006 3 30 JGEFRN CC(C)[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450205 562957179 /nfs/dbraw/zinc/95/71/79/562957179.db2.gz XFNJKSWXHKYCFN-INIZCTEOSA-N 0 0 452.401 3.103 1 30 JGEFRN C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450211 562957269 /nfs/dbraw/zinc/95/72/69/562957269.db2.gz VDDKIBQLKXMKIW-SSDOTTSWSA-N 0 0 458.792 3.120 1 30 JGEFRN CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000013440694 562963044 /nfs/dbraw/zinc/96/30/44/562963044.db2.gz PDBHRMUGMOPNOC-UHFFFAOYSA-N 0 0 467.341 3.104 1 30 JGEFRN CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCOc3ccccc3)CC2)cc1 ZINC000013521052 562970759 /nfs/dbraw/zinc/97/07/59/562970759.db2.gz WWVKBGIBCFSFOJ-UHFFFAOYSA-N 0 0 490.622 3.448 1 30 JGEFRN N#CN=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 ZINC000013779354 562991388 /nfs/dbraw/zinc/99/13/88/562991388.db2.gz FTEJGRLYHLPOKX-XDZXDJIYSA-N 0 0 458.606 3.205 1 30 JGEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C ZINC000013802404 562994437 /nfs/dbraw/zinc/99/44/37/562994437.db2.gz QWPOEQKVJCDSNI-BHIFYINESA-N 0 0 471.598 3.170 1 30 JGEFRN C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O ZINC000013822100 562997906 /nfs/dbraw/zinc/99/79/06/562997906.db2.gz MFRKHEQNZYVKBU-CHICZLJJSA-N 0 0 460.479 3.003 1 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)N2CCCC2)c2ccccc2)CC1 ZINC000013833269 563000293 /nfs/dbraw/zinc/00/02/93/563000293.db2.gz WSBKZRZGWMMSPM-DNQXCXABSA-N 0 0 460.582 3.036 1 30 JGEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000013863165 563003205 /nfs/dbraw/zinc/00/32/05/563003205.db2.gz BLMSHVAQEDCGSU-AWEZNQCLSA-N 0 0 494.526 3.027 1 30 JGEFRN C=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)[C@@]3(OC)CCCN3C2=O)c2ccc3c(c2NC1=O)C=CC(C)(C)O3 ZINC000014615691 563006085 /nfs/dbraw/zinc/00/60/85/563006085.db2.gz OCKJJINPDXBXCN-OALGXETFSA-N 0 0 479.577 3.127 1 30 JGEFRN CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000015449163 563011591 /nfs/dbraw/zinc/01/15/91/563011591.db2.gz QIAYKQSCKSMIJW-TWTIZTBLSA-N 0 0 454.519 3.409 1 30 JGEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)NO ZINC000026501535 563029155 /nfs/dbraw/zinc/02/91/55/563029155.db2.gz YZLWKVZULYOAOS-UIAACRFSSA-N 0 0 461.946 3.214 1 30 JGEFRN O=C(N[C@@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO)OCc1ccccc1 ZINC000026645551 563031729 /nfs/dbraw/zinc/03/17/29/563031729.db2.gz XNXRFZXNILAYGC-NRFANRHFSA-N 0 0 486.571 3.412 1 30 JGEFRN C/C(=C\c1ncc(C2SCCCS2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O ZINC000027521685 563045032 /nfs/dbraw/zinc/04/50/32/563045032.db2.gz YFZPUQSRFZDCMX-GDKIPKGYSA-N 0 0 485.668 3.248 1 30 JGEFRN CC(C)C[C@H](C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000027622358 563047277 /nfs/dbraw/zinc/04/72/77/563047277.db2.gz ZDIUZSHKJGXBIC-SDHSZQHLSA-N 0 0 495.620 3.395 1 30 JGEFRN COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@](C)(CC[C@]4(O)C(C)(C)C(=O)C=C[C@@]42C)O3)cc1 ZINC000028349227 563060943 /nfs/dbraw/zinc/06/09/43/563060943.db2.gz XRDDKPLRULFDQK-YYGZZXRFSA-N 0 0 466.530 3.436 1 30 JGEFRN CO[C@]1(C(=O)NO)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000028352741 563061275 /nfs/dbraw/zinc/06/12/75/563061275.db2.gz QDUBONLFDSIPOU-UYAOXDASSA-N 0 0 490.361 3.026 1 30 JGEFRN Cn1nc(-c2cccc(Br)c2)c2c1ncnc2C#Cc1ccc(N2CCOCC2)nc1 ZINC000028360779 563061678 /nfs/dbraw/zinc/06/16/78/563061678.db2.gz PNSBZTOXYBLUOV-UHFFFAOYSA-N 0 0 475.350 3.424 1 30 JGEFRN O=C(/C=C/c1ccc2c(c1)C(=O)N([C@@H](COC(=O)c1ccccc1)c1ccccc1)C2=O)NO ZINC000028526060 563067875 /nfs/dbraw/zinc/06/78/75/563067875.db2.gz JKZVTZJZTUSGBC-VKXNWWILSA-N 0 0 456.454 3.400 1 30 JGEFRN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(=O)N(CC)CC)(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000028643279 563073114 /nfs/dbraw/zinc/07/31/14/563073114.db2.gz PZXZILJPYKECRG-ZJQBMVLYSA-N 0 0 465.631 3.124 1 30 JGEFRN O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2ccccc2)no1)NO ZINC000028701876 563074405 /nfs/dbraw/zinc/07/44/05/563074405.db2.gz ONDRLZVWIPVNEC-QGZVFWFLSA-N 0 0 450.561 3.278 1 30 JGEFRN CCS(=O)(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815805 563079386 /nfs/dbraw/zinc/07/93/86/563079386.db2.gz YHHHMRILIVTDFZ-NRFANRHFSA-N 0 0 467.570 3.214 1 30 JGEFRN Cn1cnc(CN2C[C@@H](N(Cc3ccccc3F)C(=O)c3cn(C)cn3)Cc3cc(C#N)ccc32)c1 ZINC000028821881 563080800 /nfs/dbraw/zinc/08/08/00/563080800.db2.gz CIMOSLWAYIUMRZ-QHCPKHFHSA-N 0 0 483.551 3.438 1 30 JGEFRN CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000033838194 563111055 /nfs/dbraw/zinc/11/10/55/563111055.db2.gz KBDSLGBFQAGHBE-BMJHCZSQSA-N 0 0 470.518 3.137 3 30 biogenic,in-vitro JGEFRN CO/N=C1\C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1 ZINC000034356483 563113205 /nfs/dbraw/zinc/11/32/05/563113205.db2.gz MLMDRTCOOJIVBB-XIXAJWTJSA-N 0 0 457.530 3.420 1 30 JGEFRN COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc3)s2)cc1 ZINC000034801785 563115694 /nfs/dbraw/zinc/11/56/94/563115694.db2.gz PTDAGIOFVRAOTJ-LJQANCHMSA-N 0 0 461.565 3.294 1 30 JGEFRN [NH2+]=C(NC[C@@H](O)CO)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802793 563116205 /nfs/dbraw/zinc/11/62/05/563116205.db2.gz OMKIARPQHZMCFU-GFCCVEGCSA-N 0 0 469.350 3.338 1 30 JGEFRN C[C@H]1Oc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N(CC#CI)C1=O ZINC000035936412 563121476 /nfs/dbraw/zinc/12/14/76/563121476.db2.gz LPCKJIUBKFVRRB-LLVKDONJSA-N 0 0 490.228 3.136 1 30 JGEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OC(=O)c2ccccc2)c1C3 ZINC000038155725 563132552 /nfs/dbraw/zinc/13/25/52/563132552.db2.gz YIRUQLZPXJSONK-RJCFZKRGSA-N 0 0 495.491 3.271 1 30 JGEFRN CCCC1(CCC)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C1=O ZINC000038324030 563133879 /nfs/dbraw/zinc/13/38/79/563133879.db2.gz PHAGXBLHKWJKCO-UHFFFAOYSA-N 0 0 497.573 3.453 1 30 JGEFRN CCCc1c(O)c(C(C)=O)ccc1OC[C@H](O)COc1cccc(NC(=O)CC(=O)OCC)c1C#N ZINC000040466474 563144344 /nfs/dbraw/zinc/14/43/44/563144344.db2.gz XBGDEFXRZLKIGP-QGZVFWFLSA-N 0 0 498.532 3.129 1 30 JGEFRN COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3F)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000040918553 563156389 /nfs/dbraw/zinc/15/63/89/563156389.db2.gz RZNWRHLUHQTDRD-XKXDIVCFSA-N 0 0 477.444 3.203 1 30 JGEFRN CC(C)[C@@H](NS(=O)(=O)c1cccc(Br)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000040919196 563156656 /nfs/dbraw/zinc/15/66/56/563156656.db2.gz ICGDAIPFPIFVLD-LJQANCHMSA-N 0 0 480.336 3.169 1 30 JGEFRN CCC(=O)OCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1 ZINC000040933355 563156827 /nfs/dbraw/zinc/15/68/27/563156827.db2.gz KGEJVKWVNKYCCJ-MYSJAJEPSA-N 0 0 466.582 3.376 1 30 JGEFRN C=C(CC)C(=O)c1ccc(OCC(=O)NC2CCN(CC(=O)OC)CC2)c(Cl)c1Cl ZINC000040935738 563157849 /nfs/dbraw/zinc/15/78/49/563157849.db2.gz DEXDHIPKZYRICT-UHFFFAOYSA-N 0 0 457.354 3.275 1 30 JGEFRN CCCCc1ccc(C#Cc2cn(C/C=C/CN3C(=O)c4ccccc4C3=O)c(=O)[nH]c2=O)cc1 ZINC000040973053 563161371 /nfs/dbraw/zinc/16/13/71/563161371.db2.gz XOLDCUHIEDKEJE-VOTSOKGWSA-N 0 0 467.525 3.131 1 30 JGEFRN CCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000040979279 563162308 /nfs/dbraw/zinc/16/23/08/563162308.db2.gz UMKDQHBGTUYJCV-SOMXGXJRSA-N 0 0 477.573 3.040 1 30 JGEFRN O=C(NCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NO)OCc1ccccc1 ZINC000040980184 563162459 /nfs/dbraw/zinc/16/24/59/563162459.db2.gz ZOARFGHSZGZXEA-SFHVURJKSA-N 0 0 478.343 3.150 1 30 JGEFRN C=C1[C@@H](C)[C@H]2[C@H](Cc3ccc(O)cc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000042852592 563162946 /nfs/dbraw/zinc/16/29/46/563162946.db2.gz AJMKPZXRIKVSAQ-LFOGIAMQSA-N 0 0 495.616 3.198 1 30 JGEFRN CC1=C(C)[C@H](O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000043562106 563170484 /nfs/dbraw/zinc/17/04/84/563170484.db2.gz APUZDLZWOPKUBG-OMXHINCCSA-N 0 0 472.622 3.287 1 30 JGEFRN CCCCCCCCNc1nc(=O)c2nc(C#CCCO)n(Cc3ccc(OC)cc3)c2c(=O)[nH]1 ZINC000043569838 563170548 /nfs/dbraw/zinc/17/05/48/563170548.db2.gz OXSCMQJERANWEK-UHFFFAOYSA-N 0 0 479.581 3.043 1 30 JGEFRN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H]1CC3 ZINC000044221250 563172042 /nfs/dbraw/zinc/17/20/42/563172042.db2.gz WCMNMHDXXLKPKJ-BTUJEKSZSA-N 0 0 492.653 3.343 1 30 JGEFRN C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3O)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000044404085 563172439 /nfs/dbraw/zinc/17/24/39/563172439.db2.gz MCTQEULMNSKBJK-YKQYRMHISA-N 0 0 495.616 3.198 1 30 JGEFRN C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 ZINC000044404819 563172538 /nfs/dbraw/zinc/17/25/38/563172538.db2.gz PWHVEHULNLETOV-XZDJWJCLSA-N 0 0 466.574 3.138 1 30 JGEFRN CCOC(=O)c1cc2c3cc(O)ccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 ZINC000045388009 563194744 /nfs/dbraw/zinc/19/47/44/563194744.db2.gz YETBCIDUFCWQRL-UHFFFAOYSA-N 0 0 470.441 3.059 1 30 JGEFRN CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4C[C@H]5CC[C@@H](C4)O5)c13)O2 ZINC000049070420 563201183 /nfs/dbraw/zinc/20/11/83/563201183.db2.gz SWAWWPBWXKGURA-RGTCOBQKSA-N 0 0 459.506 3.308 1 30 JGEFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)N=C(NN=Cc2ccco2)N1 ZINC000049792960 563203917 /nfs/dbraw/zinc/20/39/17/563203917.db2.gz NXYGZCMJJJUWNN-BZLIYVJTSA-N 0 0 476.449 3.136 1 30 JGEFRN N#Cc1ccccc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1Br ZINC000049792856 563203932 /nfs/dbraw/zinc/20/39/32/563203932.db2.gz HRNUXHORPBJFKD-UHFFFAOYSA-N 0 0 486.305 3.462 1 30 JGEFRN CCCOC(=O)N1C[C@]2(C)O[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000058506159 563206738 /nfs/dbraw/zinc/20/67/38/563206738.db2.gz TZTOQHYXHFGNHE-LPTDTENNSA-N 0 0 465.428 3.092 1 30 JGEFRN CC(C)OC(=O)N1C[C@]2(C)O[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000058603138 563208372 /nfs/dbraw/zinc/20/83/72/563208372.db2.gz JSHIZDRCEXIHQN-LPTDTENNSA-N 0 0 465.428 3.091 1 30 JGEFRN C[C@]12CC[C@H]3[C@@](C)(C(=O)C[C@H]4[C@@]3(C)[C@@H](O)CC(=O)OC4(C)C)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1 ZINC000256420672 571858008 /nfs/dbraw/zinc/85/80/08/571858008.db2.gz HWAJASVMTDEFJN-UQWKTMBOSA-N 0 0 472.534 3.119 1 30 endogenous,in-man JGEFRN C=C(C(C)C)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000100777372 574418722 /nfs/dbraw/zinc/41/87/22/574418722.db2.gz PPFRJNLKWADOTL-HGKUDFKTSA-N 0 0 478.670 3.310 1 30 endogenous,in-man JGEFRN C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C)[C@H]1C[C@@]2(C)O[C@@]2(C)[C@@H](O)O1 ZINC000070454206 291500708 /nfs/dbraw/zinc/50/07/08/291500708.db2.gz PWHVEHULNLETOV-SSCIFUPQSA-N 0 0 466.574 3.138 1 30 biogenic,in-vitro JGEFRN C[C@H]1C(=O)O[C@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@H]1C ZINC000095919201 291502320 /nfs/dbraw/zinc/50/23/20/291502320.db2.gz CGYUTYKMMISEJC-OQZNIFLVSA-N 0 0 472.622 3.191 1 30 biogenic,in-vitro JGEFRN C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1F ZINC000009440434 518463297 /nfs/dbraw/zinc/46/32/97/518463297.db2.gz LNBQYOKQPQNOKD-YDZHTSKRSA-N 0 0 470.979 3.211 3 30 JGEFRN COc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3cc(NC(C)=O)ccc3OC)CC2)cc1 ZINC000082055997 525028933 /nfs/dbraw/zinc/02/89/33/525028933.db2.gz XAMARAFKVRKESN-UHFFFAOYSA-N 0 0 490.582 3.296 3 30 JGEFRN N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21 ZINC000005809690 562934898 /nfs/dbraw/zinc/93/48/98/562934898.db2.gz KMBSUMWQGOTQHW-XNCHBESTSA-N 0 0 479.876 3.415 1 30 JGEFRN N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1 ZINC000006529621 562937478 /nfs/dbraw/zinc/93/74/78/562937478.db2.gz CWLCGYHWRMXEEF-UHFFFAOYSA-N 0 0 488.939 3.499 1 30 JGEFRN CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12 ZINC000013493514 562970328 /nfs/dbraw/zinc/97/03/28/562970328.db2.gz UVGWXNDNARVPIC-UWJYYQICSA-N 0 0 461.971 3.051 1 30 JGEFRN CC(C)CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1 ZINC000013521097 562970877 /nfs/dbraw/zinc/97/08/77/562970877.db2.gz CXFQYPXLXLPGNM-UHFFFAOYSA-N 0 0 460.596 3.425 1 30 JGEFRN O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(OCc2ccnc3ccccc23)cc1 ZINC000013587713 562977276 /nfs/dbraw/zinc/97/72/76/562977276.db2.gz HWWUSFMLISZBRB-GOTSBHOMSA-N 0 0 488.544 3.132 1 30 JGEFRN COC(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1 ZINC000013587721 562977292 /nfs/dbraw/zinc/97/72/92/562977292.db2.gz RETDRIUBVHKDAA-VXKWHMMOSA-N 0 0 492.532 3.271 1 30 JGEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Br)cc1 ZINC000013588851 562977813 /nfs/dbraw/zinc/97/78/13/562977813.db2.gz JWDFABXGRAXHNT-OAHLLOKOSA-N 0 0 470.158 3.442 1 30 JGEFRN C=C1CCN([C@H](C(=O)NCc2cc(OC)c(OC)c(OC)c2)C(C)C)S(=O)(=O)c2ccccc21 ZINC000013659991 562982101 /nfs/dbraw/zinc/98/21/01/562982101.db2.gz CWLIPJATFZJIGM-QHCPKHFHSA-N 0 0 488.606 3.461 3 30 JGEFRN C[C@@H](CC(=O)[O-])N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(N)=[NH2+])cc3)cc2C1=O ZINC000013761184 562989788 /nfs/dbraw/zinc/98/97/88/562989788.db2.gz AKHLJKBUPDHNIH-HNNXBMFYSA-N 0 0 494.979 3.474 1 30 JGEFRN O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1)OCc1ccccc1 ZINC000013797771 562993409 /nfs/dbraw/zinc/99/34/09/562993409.db2.gz IKSAVMPIZWWMKE-JOCHJYFZSA-N 0 0 481.530 3.056 1 30 JGEFRN COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CC1 ZINC000013816766 562996526 /nfs/dbraw/zinc/99/65/26/562996526.db2.gz GRKDHANNSMACDX-PYXUCFPHSA-N 0 0 457.486 3.072 3 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CN(C=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013833181 563000188 /nfs/dbraw/zinc/00/01/88/563000188.db2.gz AZGZBAOEVIOOGR-AREMUKBSSA-N 0 0 467.573 3.347 1 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2cccnc2)c2ccccc2)CC1 ZINC000013833279 563000370 /nfs/dbraw/zinc/00/03/70/563000370.db2.gz BVEQCHOPJBXACS-LOSJGSFVSA-N 0 0 468.561 3.055 1 30 JGEFRN O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863661 563003437 /nfs/dbraw/zinc/00/34/37/563003437.db2.gz GGHZBUPPNLNXED-UHFFFAOYSA-N 0 0 466.339 3.410 1 30 JGEFRN CN(C)CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 ZINC000014958301 563008039 /nfs/dbraw/zinc/00/80/39/563008039.db2.gz LQSRLSAEUXMZII-UHFFFAOYSA-N 0 0 473.921 3.087 1 30 JGEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2[N+](=O)[O-])cc1 ZINC000026474406 563028047 /nfs/dbraw/zinc/02/80/47/563028047.db2.gz FDKIFIWQKFBOTH-UHFFFAOYSA-N 0 0 457.464 3.118 1 30 JGEFRN O=C(N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO)OCc1ccccc1 ZINC000026645545 563031779 /nfs/dbraw/zinc/03/17/79/563031779.db2.gz XNXRFZXNILAYGC-OAQYLSRUSA-N 0 0 486.571 3.412 1 30 JGEFRN O=C(C[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO ZINC000026670590 563033292 /nfs/dbraw/zinc/03/32/92/563033292.db2.gz UUKHUELBYRLVFI-PKTZIBPZSA-N 0 0 451.567 3.122 1 30 JGEFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C1C(=O)OC[C@H](O)CO ZINC000026832308 563036364 /nfs/dbraw/zinc/03/63/64/563036364.db2.gz WNHTXFKIIFAXOV-DKXKJSFHSA-N 0 0 461.514 3.243 1 30 JGEFRN C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000027558012 563046507 /nfs/dbraw/zinc/04/65/07/563046507.db2.gz QSXVWVCSTDTYKV-CQSZACIVSA-N 0 0 494.526 3.027 1 30 JGEFRN CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1 ZINC000027618254 563047143 /nfs/dbraw/zinc/04/71/43/563047143.db2.gz YBRVBUDXSMPLGQ-YPFLROGLSA-N 0 0 465.503 3.058 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1 ZINC000028378522 563062770 /nfs/dbraw/zinc/06/27/70/563062770.db2.gz HUNBFLZYPNPINY-VWLOTQADSA-N 0 0 483.590 3.113 1 30 JGEFRN CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000028470156 563065300 /nfs/dbraw/zinc/06/53/00/563065300.db2.gz DNUKGGCABDLAEO-GCJKJVERSA-N 0 0 476.595 3.045 1 30 JGEFRN C=CCc1cn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028644877 563073260 /nfs/dbraw/zinc/07/32/60/563073260.db2.gz NGBNWPGDAIRQIQ-HMAPJEAMSA-N 0 0 472.497 3.351 1 30 JGEFRN C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnc2ccc(Br)cn21 ZINC000028652814 563074093 /nfs/dbraw/zinc/07/40/93/563074093.db2.gz KKRZFLKUUIPLCW-UDWIEESQSA-N 0 0 466.317 3.358 1 30 JGEFRN C=CCNC(=NS(=O)(=O)c1cc(C)c(Cl)cc1SC)NN=Cc1ccc([N+](=O)[O-])o1 ZINC000028712899 563077226 /nfs/dbraw/zinc/07/72/26/563077226.db2.gz TXGXJWPDOSXDJB-KEBDBYFISA-N 0 0 471.948 3.316 1 30 JGEFRN Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028821954 563080876 /nfs/dbraw/zinc/08/08/76/563080876.db2.gz JRRSWIJDZJXIAR-LADGPHEKSA-N 0 0 488.588 3.242 1 30 JGEFRN C=CCNC(=O)[C@@]1(N(CCCn2ccnc2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21 ZINC000028953448 563087918 /nfs/dbraw/zinc/08/79/18/563087918.db2.gz VJGLKLNMMXLCDZ-HHHXNRCGSA-N 0 0 473.577 3.353 1 30 JGEFRN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NC[C@H](O)CO)cc1 ZINC000029129187 563096694 /nfs/dbraw/zinc/09/66/94/563096694.db2.gz SDMVYEVXSWLCQD-SFHVURJKSA-N 0 0 484.984 3.048 1 30 JGEFRN NC(N)=NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 ZINC000031872730 563108856 /nfs/dbraw/zinc/10/88/56/563108856.db2.gz PZBLCALEQYSUTH-UHFFFAOYSA-N 0 0 456.911 3.174 1 30 JGEFRN COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 ZINC000034001367 563111654 /nfs/dbraw/zinc/11/16/54/563111654.db2.gz QCUXJYDZKNLRRS-UHFFFAOYSA-N 0 0 497.573 3.076 1 30 JGEFRN C=C[C@@](C)(O)C[C@@H](OC(C)=O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 ZINC000036471947 563130332 /nfs/dbraw/zinc/13/03/32/563130332.db2.gz MFWAONAGQVIAJO-ASDKITHMSA-N 0 0 478.582 3.452 1 30 JGEFRN Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCO ZINC000040392028 563137934 /nfs/dbraw/zinc/13/79/34/563137934.db2.gz YGIKASJZAAKZHE-UHFFFAOYSA-N 0 0 488.450 3.481 1 30 JGEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2cccnc2Cl)C(C)(C)C)cc1OC ZINC000040421650 563141667 /nfs/dbraw/zinc/14/16/67/563141667.db2.gz MYZDFWNBQYQHDX-HXUWFJFHSA-N 0 0 458.950 3.322 1 30 JGEFRN CCCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000040424396 563142862 /nfs/dbraw/zinc/14/28/62/563142862.db2.gz RNTNTIYBIMXUFF-SUYDQAKGSA-N 0 0 491.600 3.430 1 30 JGEFRN COc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[N-]S(C)(=O)=O ZINC000040894620 563153706 /nfs/dbraw/zinc/15/37/06/563153706.db2.gz MRVSKUVBXIQNLC-QHCPKHFHSA-N 0 0 468.575 3.492 1 30 JGEFRN CN(C(=O)CCCCCCC(=O)NO)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000040939734 563158798 /nfs/dbraw/zinc/15/87/98/563158798.db2.gz WQYNFFPCNJGBHN-QHCPKHFHSA-N 0 0 453.583 3.261 1 30 JGEFRN C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@@H]1C ZINC000042875822 563163015 /nfs/dbraw/zinc/16/30/15/563163015.db2.gz OGABYGZTMRAASL-UWCCFGPMSA-N 0 0 472.622 3.431 1 30 JGEFRN COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(CC#N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000042875791 563163024 /nfs/dbraw/zinc/16/30/24/563163024.db2.gz UJCQMGRPTVOXNR-QNMIOERPSA-N 0 0 498.491 3.129 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1cccc(Br)c1 ZINC000043013115 563164236 /nfs/dbraw/zinc/16/42/36/563164236.db2.gz GIZQRVDABPMVFV-FZKQIMNGSA-N 0 0 482.334 3.398 1 30 JGEFRN C#CCn1cc(C(=O)N[C@H](C(=O)NC2CCCC2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21 ZINC000043080267 563167070 /nfs/dbraw/zinc/16/70/70/563167070.db2.gz XFHFQXADEJIWOB-FQEVSTJZSA-N 0 0 480.927 3.352 1 30 JGEFRN CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc3c(C#N)c(N)nn3c(N)c12 ZINC000045255531 563182620 /nfs/dbraw/zinc/18/26/20/563182620.db2.gz IQKJTZVQJJEIDO-UHFFFAOYSA-N 0 0 491.544 3.345 1 30 JGEFRN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CCN1CCN(S(C)(=O)=O)CC1 ZINC000045352523 563191998 /nfs/dbraw/zinc/19/19/98/563191998.db2.gz SUMGTNPLBQXBDN-HWKANZROSA-N 0 0 464.595 3.467 1 30 JGEFRN CNC(=NS(=O)(=O)N1CCC(F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000049048653 563199687 /nfs/dbraw/zinc/19/96/87/563199687.db2.gz YKSOYOBAOKSFBF-HXUWFJFHSA-N 0 0 477.993 3.398 1 30 JGEFRN O=[N+]([O-])c1ccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049067201 563200744 /nfs/dbraw/zinc/20/07/44/563200744.db2.gz GIMNXLIPMNGZQL-HSZRJFAPSA-N 0 0 486.479 3.021 1 30 JGEFRN Cc1ccc(S(=O)(=O)C2=C(S(=O)(=O)c3ccc(C)cc3)C(=O)c3ncccc3C2=O)cc1 ZINC000049068732 563200980 /nfs/dbraw/zinc/20/09/80/563200980.db2.gz CBQHVYRDTZEQLT-UHFFFAOYSA-N 0 0 467.524 3.237 1 30 JGEFRN CCc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@@H]3CC[C@H](OS(C)(=O)=O)[C@@]3(C)CC[C@H]21 ZINC000049072780 563201534 /nfs/dbraw/zinc/20/15/34/563201534.db2.gz DBNXUWPTANVESP-OKSLILNBSA-N 0 0 457.614 3.032 1 30 JGEFRN N#Cc1c2n(Cc3ccccc3)c(=S)[nH]n2c(=N)c(C#N)c1-c1ccc(N2CCOCC2)cc1 ZINC000055665031 563206068 /nfs/dbraw/zinc/20/60/68/563206068.db2.gz KFBPTCPBJVBXCO-UHFFFAOYSA-N 0 0 467.558 3.199 1 30 JGEFRN CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C ZINC000058587314 563207980 /nfs/dbraw/zinc/20/79/80/563207980.db2.gz DODHXYKDBMZBEE-SALYBNCGSA-N 0 0 480.548 3.339 1 30 JGEFRN CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C ZINC000058587333 563207982 /nfs/dbraw/zinc/20/79/82/563207982.db2.gz FOKILNCHEIHVLH-DUUYKFJTSA-N 0 0 494.531 3.129 1 30 JGEFRN C[C@H]1C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@@H]1C ZINC000095099460 290718556 /nfs/dbraw/zinc/71/85/56/290718556.db2.gz CGYUTYKMMISEJC-TWDUJHGESA-N 0 0 472.622 3.191 1 30 biogenic,in-vitro JGEFRN C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1O)C3(C)C ZINC000103586447 291492413 /nfs/dbraw/zinc/49/24/13/291492413.db2.gz OQXJKHGIAZCMBX-YHTMWUCKSA-N 0 0 476.566 3.060 1 30 biogenic,in-vitro JGEFRN C=C1[C@H]2C[C@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O)C3(C)C ZINC000033833952 291492534 /nfs/dbraw/zinc/49/25/34/291492534.db2.gz NRJCBPQELYLDFN-UXSJUTMFSA-N 0 0 476.566 3.060 1 30 biogenic,in-vitro JGEFRN C[C@]12C#CCCC(=O)O[C@H](C1)[C@]13C4=CO[C@@]2(CCC2=CC(=O)OC2)[C@@]1(CO)[C@@H](O)CC[C@@]3(C)CCC4 ZINC000085542121 560071336 /nfs/dbraw/zinc/07/13/36/560071336.db2.gz WESDCGKXCDJAMG-IGUCLAEUSA-N 0 0 496.600 3.332 1 30 biogenic,in-vitro JGEFRN CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000059586592 560082964 /nfs/dbraw/zinc/08/29/64/560082964.db2.gz KBDSLGBFQAGHBE-WOMKGQCKSA-N 0 0 470.518 3.137 1 30 biogenic,in-vitro JGEFRN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSc1cccs1)C(=O)NO ZINC000003821407 562929317 /nfs/dbraw/zinc/92/93/17/562929317.db2.gz UJLOAPKMIFCFBZ-HKBOAZHASA-N 0 0 497.642 3.034 1 30 JGEFRN COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccn4)cc3)CC2)cc1 ZINC000003820514 562929366 /nfs/dbraw/zinc/92/93/66/562929366.db2.gz UYOSMJLYSRXRLI-UHFFFAOYSA-N 0 0 481.574 3.071 1 30 JGEFRN COc1ccc(/C(=N\NC(=S)NN)[C@@H](c2ccc(OC)cc2)[C@H]2c3ccccc3OC2=O)cc1 ZINC000005811351 562934968 /nfs/dbraw/zinc/93/49/68/562934968.db2.gz FAEGECRBIMIFGK-XOSIBMDOSA-N 0 0 476.558 3.232 1 30 JGEFRN COCOc1ccc(/C=C2/Oc3cc(OCOC)cc(OCOC)c3C2=O)c(OCOC)c1 ZINC000012726425 562960893 /nfs/dbraw/zinc/96/08/93/562960893.db2.gz JSWGTYMPAFFWQF-QPSGOUHRSA-N 0 0 462.451 3.234 3 30 JGEFRN C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1 ZINC000013478589 562967279 /nfs/dbraw/zinc/96/72/79/562967279.db2.gz FXSYTBRKDHBDOL-RDPSFJRHSA-N 0 0 466.925 3.118 3 30 JGEFRN CCC[C@@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490355 562969268 /nfs/dbraw/zinc/96/92/68/562969268.db2.gz JTEKRZIXTMGGJR-NVQXNPDNSA-N 0 0 462.550 3.478 1 30 JGEFRN CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1 ZINC000013521044 562970809 /nfs/dbraw/zinc/97/08/09/562970809.db2.gz NAXMTMYDSBOGMZ-UHFFFAOYSA-N 0 0 476.595 3.188 1 30 JGEFRN CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000013586050 562976464 /nfs/dbraw/zinc/97/64/64/562976464.db2.gz MWQQOCVRFAKHSC-UHFFFAOYSA-N 0 0 476.982 3.056 1 30 JGEFRN C#CCNC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013656384 562981868 /nfs/dbraw/zinc/98/18/68/562981868.db2.gz ZLXLBEGCNCQLHE-RLWLMLJZSA-N 0 0 458.514 3.474 3 30 JGEFRN O=C(C#CCCN1CCOCC1)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Br)c1 ZINC000013682441 562984218 /nfs/dbraw/zinc/98/42/18/562984218.db2.gz DPNQFVJNRXPIOB-UHFFFAOYSA-N 0 0 499.344 3.334 1 30 JGEFRN CCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2OC(C)=O)C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC ZINC000013760594 562989491 /nfs/dbraw/zinc/98/94/91/562989491.db2.gz WPXQLAMWFHKOOK-FROWLGAASA-N 0 0 486.517 3.289 1 30 JGEFRN N/C(=N\O)c1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000013782664 562992645 /nfs/dbraw/zinc/99/26/45/562992645.db2.gz KEXFGVLHSFYUMX-UBFVSLLYSA-N 0 0 458.562 3.280 1 30 JGEFRN C#CCNC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000017196929 563013653 /nfs/dbraw/zinc/01/36/53/563013653.db2.gz NIPLJZQDWNZBAK-JOCHJYFZSA-N 0 0 451.523 3.128 1 30 JGEFRN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC1CCCCC1 ZINC000026377535 563026355 /nfs/dbraw/zinc/02/63/55/563026355.db2.gz HAUFZJHUBGODKD-NYVOZVTQSA-N 0 0 473.614 3.281 1 30 JGEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1Cl)C(=O)NO ZINC000026501538 563029140 /nfs/dbraw/zinc/02/91/40/563029140.db2.gz YZLWKVZULYOAOS-CDHQVMDDSA-N 0 0 461.946 3.214 1 30 JGEFRN CSCC[C@H](NC(=O)[C@@H](CC[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)CC1CCCCC1)C(=O)[O-] ZINC000026666016 563033050 /nfs/dbraw/zinc/03/30/50/563033050.db2.gz MYXMGXMJSAQYSZ-HAGHYFMRSA-N 0 0 489.748 3.074 1 30 JGEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCCc1ccccc1)CC(=O)NO ZINC000027109232 563040651 /nfs/dbraw/zinc/04/06/51/563040651.db2.gz UICDMTYNXJBPNZ-PKTZIBPZSA-N 0 0 453.583 3.165 1 30 JGEFRN CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 ZINC000027429929 563044162 /nfs/dbraw/zinc/04/41/62/563044162.db2.gz VOLBXQXGWYNABH-YQOVMPOYSA-N 0 0 468.575 3.165 1 30 JGEFRN C=C1[C@@H](O)[C@@H]2O[C@]3(CCCO3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C ZINC000027729415 563050574 /nfs/dbraw/zinc/05/05/74/563050574.db2.gz ZTLXSOXMBQCJHM-YXEOJBFZSA-N 0 0 466.615 3.456 1 30 JGEFRN COc1ccc(N(/C=N/c2ccn([C@H]3CS[C@@H](CO)O3)c(=O)n2)c2ccc(OC)cc2)cc1 ZINC000028217920 563057826 /nfs/dbraw/zinc/05/78/26/563057826.db2.gz XDQYHFZVMBYLCZ-TZLVOWRPSA-N 0 0 468.535 3.339 1 30 JGEFRN Brc1cccc(-c2n[nH]c3ncnc(C#Cc4ccc(N5CCOCC5)nc4)c32)c1 ZINC000028349350 563060976 /nfs/dbraw/zinc/06/09/76/563060976.db2.gz DHZRBLWTWFPJJQ-UHFFFAOYSA-N 0 0 461.323 3.414 1 30 JGEFRN C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccc1 ZINC000028355303 563061308 /nfs/dbraw/zinc/06/13/08/563061308.db2.gz GSZHIOCIMUCGFD-QFIPXVFZSA-N 0 0 461.591 3.490 1 30 JGEFRN CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C#N)cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 ZINC000028656175 563074456 /nfs/dbraw/zinc/07/44/56/563074456.db2.gz DOOXDVKDHJHGCW-BHIFYINESA-N 0 0 466.446 3.002 1 30 JGEFRN CCC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882554 563084822 /nfs/dbraw/zinc/08/48/22/563084822.db2.gz SMXHQQKWMTXJLJ-JOCHJYFZSA-N 0 0 489.575 3.181 1 30 JGEFRN CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=C[C@H](c2ccccc2)CC1 ZINC000029038010 563090570 /nfs/dbraw/zinc/09/05/70/563090570.db2.gz PEAOAVRAGQRJEO-ACRUOGEOSA-N 0 0 455.555 3.285 1 30 JGEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OC)c(/C=N/OC(C)(C)C)c2cc1C3 ZINC000029048174 563092573 /nfs/dbraw/zinc/09/25/73/563092573.db2.gz OWVZWHIYSIXHOD-OWJKUICXSA-N 0 0 477.517 3.237 1 30 JGEFRN CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000036411730 563130018 /nfs/dbraw/zinc/13/00/18/563130018.db2.gz HDTQGDOXNFVXQB-PKTZIBPZSA-N 0 0 498.649 3.064 1 30 JGEFRN COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Nc3cc(F)cc(F)c3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000040404881 563139940 /nfs/dbraw/zinc/13/99/40/563139940.db2.gz FETTYFXQWLQIGR-QQJYNPJZSA-N 0 0 495.434 3.342 1 30 JGEFRN CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCN(c4ccccc4)CC3)nn2)O1 ZINC000040414225 563141214 /nfs/dbraw/zinc/14/12/14/563141214.db2.gz YZGIRMCIXZAKAH-JUIYCPNDSA-N 0 0 492.668 3.111 1 30 JGEFRN COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1 ZINC000040846574 563149265 /nfs/dbraw/zinc/14/92/65/563149265.db2.gz MQGZRCWHRHRCSR-UHFFFAOYSA-N 0 0 483.572 3.319 1 30 JGEFRN COC(=O)[C@@H]1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C[C@H]1c1ccccc1 ZINC000040939825 563158773 /nfs/dbraw/zinc/15/87/73/563158773.db2.gz VEJIKGPKRGNTRF-CVDCTZTESA-N 0 0 453.470 3.286 1 30 JGEFRN CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@@]21[C@@H](OC(=O)C(C)C)O3 ZINC000042851148 563162919 /nfs/dbraw/zinc/16/29/19/563162919.db2.gz YLVIOFHEIFHWJO-SPLHOTEVSA-N 0 0 476.566 3.329 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1ccc(F)c(F)c1F ZINC000043077432 563166788 /nfs/dbraw/zinc/16/67/88/563166788.db2.gz JIKGEGASFPDXCW-HWPZZCPQSA-N 0 0 457.408 3.053 1 30 JGEFRN CCCCCCCCCCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CCC(=O)N1 ZINC000043947562 563171433 /nfs/dbraw/zinc/17/14/33/563171433.db2.gz KJUROWHOIYKRSG-YPAWHYETSA-N 0 0 478.678 3.044 1 30 JGEFRN CCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OCC)C(=O)C(NCCO)=CC3=O)C2=O ZINC000044087042 563171710 /nfs/dbraw/zinc/17/17/10/563171710.db2.gz ODCBDZSODWWHEB-UHFFFAOYSA-N 0 0 489.524 3.408 1 30 JGEFRN CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000044386914 563172300 /nfs/dbraw/zinc/17/23/00/563172300.db2.gz HMVXQIAJBGENDJ-MHYIOVDWSA-N 0 0 470.606 3.255 1 30 JGEFRN Cc1cc(N2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)nc(Nc2cccc(C#N)c2)n1 ZINC000045187697 563174530 /nfs/dbraw/zinc/17/45/30/563174530.db2.gz NSEFHCPFSUVIER-UHFFFAOYSA-N 0 0 466.542 3.487 1 30 JGEFRN CNC(=NS(=O)(=O)N1CCC(F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000049048657 563199697 /nfs/dbraw/zinc/19/96/97/563199697.db2.gz YKSOYOBAOKSFBF-FQEVSTJZSA-N 0 0 477.993 3.398 1 30 JGEFRN O=[N+]([O-])c1cccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049066632 563200638 /nfs/dbraw/zinc/20/06/38/563200638.db2.gz DLYBWXVABNKMDV-QHCPKHFHSA-N 0 0 486.479 3.021 1 30 JGEFRN COc1ccc(COc2cc(O)c3c(c2)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC3=O)cc1 ZINC000049089579 563201935 /nfs/dbraw/zinc/20/19/35/563201935.db2.gz KLTWHHKWIGMYSH-HAOGLQLNSA-N 0 0 482.529 3.425 1 30 JGEFRN CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C ZINC000049793659 563204029 /nfs/dbraw/zinc/20/40/29/563204029.db2.gz DXIYHLOCLKPYLY-DUCPVMFESA-N 0 0 484.589 3.181 1 30 JGEFRN CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1 ZINC000053244020 563205436 /nfs/dbraw/zinc/20/54/36/563205436.db2.gz IHWPRUQJTPUYJR-UHFFFAOYSA-N 0 0 471.554 3.385 1 30 JGEFRN Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1 ZINC000058660934 563208606 /nfs/dbraw/zinc/20/86/06/563208606.db2.gz GZMNOTZGPCNHSP-UHFFFAOYSA-N 0 0 478.578 3.486 1 30 in-vitro JGEFRN C=C1c2ccoc2C[C@@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000095909946 291492533 /nfs/dbraw/zinc/49/25/33/291492533.db2.gz LNEQDVOGNPILGB-MUBOMDQMSA-N 0 0 474.550 3.447 1 30 biogenic,in-vitro JGEFRN N#CC1(C#N)[C@H](c2ccccc2)O[C@@]2(I)CCCC[C@H]2[C@]1(C#N)C(N)=O ZINC000096336767 130073560 /nfs/dbraw/zinc/07/35/60/130073560.db2.gz OEHLGWRGSLLPFK-SAKMYQHLSA-N 0 0 460.275 3.108 2 30 JGEFRN CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@@H]3[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1 ZINC000256072964 574422097 /nfs/dbraw/zinc/42/20/97/574422097.db2.gz DXWHOKCXBGLTMQ-BSEOZLAPSA-N 0 0 470.606 3.495 1 30 endogenous,in-man JGEFRN CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000010450206 562957183 /nfs/dbraw/zinc/95/71/83/562957183.db2.gz RAPHEYPJGISJNU-GFCCVEGCSA-N 0 0 466.428 3.493 1 30 JGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(F)c(F)c2)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000013440841 562963100 /nfs/dbraw/zinc/96/31/00/562963100.db2.gz RBJFYSCHSKELLW-HXUWFJFHSA-N 0 0 482.530 3.343 1 30 JGEFRN O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc32)cc1 ZINC000013587712 562977219 /nfs/dbraw/zinc/97/72/19/562977219.db2.gz KCZGFJPNYDYQHF-UNMCSNQZSA-N 0 0 488.544 3.132 1 30 JGEFRN Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ncc(S(N)(=O)=O)cc2C)c1 ZINC000013679750 562984020 /nfs/dbraw/zinc/98/40/20/562984020.db2.gz CJASAWZGECSZAE-UHFFFAOYSA-N 0 0 498.948 3.119 1 30 JGEFRN CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)c(Cl)c1)CC(=O)NO)C(C)(C)C ZINC000013742001 562987254 /nfs/dbraw/zinc/98/72/54/562987254.db2.gz JTNPIFRUAXRHGD-FZKQIMNGSA-N 0 0 476.401 3.331 1 30 JGEFRN C=CCN1C=C2C(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C=C2C=C1/C=C/COC ZINC000013816723 562996524 /nfs/dbraw/zinc/99/65/24/562996524.db2.gz QEIWACZBLBCWMM-DIJOXEGBSA-N 0 0 457.486 3.096 3 30 JGEFRN C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCN3CCOCC3)C=C2C1=O ZINC000013817121 562996599 /nfs/dbraw/zinc/99/65/99/562996599.db2.gz BPEPEEWQMGLDAD-AREMUKBSSA-N 0 0 482.602 3.191 3 30 JGEFRN COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(c3ccc(OC)cc3)C=C2C1=O ZINC000013817272 562996714 /nfs/dbraw/zinc/99/67/14/562996714.db2.gz ATROIYDOEJWBRX-RUZDIDTESA-N 0 0 451.475 3.026 1 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CS(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013833176 563000196 /nfs/dbraw/zinc/00/01/96/563000196.db2.gz ZYVSVFPTFGPEJF-VWLOTQADSA-N 0 0 488.613 3.303 1 30 JGEFRN COc1ccc(CNc2nnc(N3CCS(=O)(=O)CC3)c3ccc(C#N)cc32)cc1Cl ZINC000013834374 563000967 /nfs/dbraw/zinc/00/09/67/563000967.db2.gz QDMZZEDMMHQQPH-UHFFFAOYSA-N 0 0 457.943 3.010 1 30 JGEFRN CN1Cc2cccnc2[C@H](N2CCN(C(=NCc3ccncc3)NC#N)CC2)c2ccc(Cl)cc21 ZINC000013912215 563004500 /nfs/dbraw/zinc/00/45/00/563004500.db2.gz ZMAIYSCOFUTXQH-RUZDIDTESA-N 0 0 487.011 3.414 1 30 JGEFRN CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CCN(C3CCCCC3)C2)CC1 ZINC000013918418 563004759 /nfs/dbraw/zinc/00/47/59/563004759.db2.gz OIKYVJJCWDKIHH-JKWBAYBHSA-N 0 0 472.674 3.485 1 30 JGEFRN N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@@H](C(=O)c1ccc(O)cc1O)[C@@H]1OC(=O)c2ccccc21 ZINC000016957684 563013236 /nfs/dbraw/zinc/01/32/36/563013236.db2.gz KMBSUMWQGOTQHW-WLOZODBISA-N 0 0 479.876 3.415 1 30 JGEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO ZINC000026978904 563038565 /nfs/dbraw/zinc/03/85/65/563038565.db2.gz ZAXDLNVDZOYNCA-GVAUOCQISA-N 0 0 496.604 3.436 1 30 JGEFRN C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000027556025 563046409 /nfs/dbraw/zinc/04/64/09/563046409.db2.gz UIJUNOGXHKBBKN-CQSZACIVSA-N 0 0 494.526 3.027 1 30 JGEFRN Clc1ccc2c(C=NNC3=NCCCN3)c3ccccc3c(C=NNC3=NCCCN3)c2c1 ZINC000027560259 563046762 /nfs/dbraw/zinc/04/67/62/563046762.db2.gz KVUNQHAVKPTHMK-WCZMLVOGSA-N 0 0 460.973 3.192 1 30 JGEFRN CN1CCCN=C1NN=Cc1c2ccccc2c(C=NNC2=NCCCN2C)c2ccccc12 ZINC000027560539 563046827 /nfs/dbraw/zinc/04/68/27/563046827.db2.gz JQLULFMHPRYPSR-YAGSLNJISA-N 0 0 454.582 3.223 1 30 JGEFRN CC1(C)CN=C(NN=Cc2c3ccccc3c(C=NNC3=NCC(C)(C)N3)c3ccccc23)N1 ZINC000027564599 563047055 /nfs/dbraw/zinc/04/70/55/563047055.db2.gz RBZVQVRFTNDBKJ-HZUVFDMRSA-N 0 0 454.582 3.316 1 30 JGEFRN N#Cc1ccc(NC(=O)[C@](O)(CS(=O)(=O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F ZINC000028014891 563054983 /nfs/dbraw/zinc/05/49/83/563054983.db2.gz HNTWIOVBKWFDFU-MRXNPFEDSA-N 0 0 466.359 3.283 1 30 JGEFRN COc1ccc(N(/C=N/c2ccn([C@@H]3CS[C@@H](CO)O3)c(=O)n2)c2ccc(OC)cc2)cc1 ZINC000028217917 563057801 /nfs/dbraw/zinc/05/78/01/563057801.db2.gz XDQYHFZVMBYLCZ-VJBYBGNYSA-N 0 0 468.535 3.339 1 30 JGEFRN C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccc1 ZINC000028355310 563061368 /nfs/dbraw/zinc/06/13/68/563061368.db2.gz GSZHIOCIMUCGFD-JOCHJYFZSA-N 0 0 461.591 3.490 1 30 JGEFRN Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C#N)cc5)n4)CC3)ccc2s1 ZINC000028386511 563063267 /nfs/dbraw/zinc/06/32/67/563063267.db2.gz AWVFXNHALITFRV-HXUWFJFHSA-N 0 0 490.589 3.084 1 30 JGEFRN CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 ZINC000028568811 563070101 /nfs/dbraw/zinc/07/01/01/563070101.db2.gz VVPOAWQAPUXOHO-SSKFGXFMSA-N 0 0 472.607 3.311 1 30 JGEFRN COc1ccc(CCNC(=O)/C(Cc2cc(Cl)cc(Cl)c2OCCC[NH3+])=N\[O-])cc1 ZINC000028571751 563071087 /nfs/dbraw/zinc/07/10/87/563071087.db2.gz AJRULUBOGXXNSP-XHPQRKPJSA-N 0 0 454.354 3.461 1 30 JGEFRN N#Cc1ncc2nc1OCCCCCOc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2 ZINC000028826228 563082419 /nfs/dbraw/zinc/08/24/19/563082419.db2.gz KOARMKUGIALYHO-UHFFFAOYSA-N 0 0 482.541 3.035 1 30 JGEFRN CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1 ZINC000028953710 563087996 /nfs/dbraw/zinc/08/79/96/563087996.db2.gz JEUXHGKFWSGCCF-QHCPKHFHSA-N 0 0 459.589 3.003 1 30 JGEFRN O=C1C=C2CCN(S(=O)(=O)c3ccc(N4CCOCC4)cc3)C[C@]2(Cc2ccccc2)CC1 ZINC000028953720 563088022 /nfs/dbraw/zinc/08/80/22/563088022.db2.gz UGECTSNZODZOTK-AREMUKBSSA-N 0 0 466.603 3.436 1 30 JGEFRN CC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1 ZINC000036351996 563127188 /nfs/dbraw/zinc/12/71/88/563127188.db2.gz QRWVORUSUQDRRN-UHFFFAOYSA-N 0 0 490.560 3.129 1 30 JGEFRN C=C[C@](C)(O)C[C@@H](OC(C)=O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 ZINC000036471949 563130326 /nfs/dbraw/zinc/13/03/26/563130326.db2.gz MFWAONAGQVIAJO-ZEYZEPLHSA-N 0 0 478.582 3.452 1 30 JGEFRN CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C#CCO)cn2)cc1Cl ZINC000038801892 563135476 /nfs/dbraw/zinc/13/54/76/563135476.db2.gz BFPODEUMNZELOT-GOSISDBHSA-N 0 0 461.971 3.180 1 30 JGEFRN C#CCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C ZINC000040575934 563146412 /nfs/dbraw/zinc/14/64/12/563146412.db2.gz OBORGMSDUOEDQD-VDTXGSSASA-N 0 0 470.518 3.394 1 30 JGEFRN CC[C@H]1OCC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1 ZINC000040766819 563148452 /nfs/dbraw/zinc/14/84/52/563148452.db2.gz YGSHVUGVSPRNFI-HZPDHXFCSA-N 0 0 469.250 3.443 1 30 JGEFRN COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Oc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000040918760 563156393 /nfs/dbraw/zinc/15/63/93/563156393.db2.gz GSXBXHUICABCNQ-YMACDFMISA-N 0 0 478.428 3.169 1 30 JGEFRN CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CC(N)=O ZINC000040940017 563158867 /nfs/dbraw/zinc/15/88/67/563158867.db2.gz KXMDFTICCRAXTI-UHFFFAOYSA-N 0 0 458.522 3.189 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1ccc(F)c(F)c1F ZINC000043077430 563166795 /nfs/dbraw/zinc/16/67/95/563166795.db2.gz JIKGEGASFPDXCW-QLJPJBMISA-N 0 0 457.408 3.053 1 30 JGEFRN Cc1ccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049050004 563199936 /nfs/dbraw/zinc/19/99/36/563199936.db2.gz WRCVMAZJZCBVCX-DEOSSOPVSA-N 0 0 455.509 3.421 1 30 JGEFRN Cc1ccccc1CON=C1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000049067774 563200857 /nfs/dbraw/zinc/20/08/57/563200857.db2.gz OHLZYJOYJWDZPK-XMMPIXPASA-N 0 0 455.509 3.421 1 30 JGEFRN C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(NCc3ccccc3)cc(O)c2C(=O)O[C@H]1C ZINC000049088301 563201655 /nfs/dbraw/zinc/20/16/55/563201655.db2.gz VJNXZGWDKPVJJI-SORXNQRVSA-N 0 0 451.519 3.450 1 30 JGEFRN O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCCc1ccccc1)NO ZINC000049113235 563202686 /nfs/dbraw/zinc/20/26/86/563202686.db2.gz GZLJTMJBUUAYEG-UHFFFAOYSA-N 0 0 451.527 3.174 1 30 JGEFRN COc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C=CN(C)C)C2)c1 ZINC000049694018 563203120 /nfs/dbraw/zinc/20/31/20/563203120.db2.gz GLWKWBJANRQKKO-KSEUIEODSA-N 0 0 462.572 3.081 3 30 JGEFRN C=CCO[C@H]1[C@H](O)[C@H](COCc2ccccc2)O[C@@H](Oc2ccc(Br)cc2)[C@H]1O ZINC000058506619 563206750 /nfs/dbraw/zinc/20/67/50/563206750.db2.gz OCUQHKMTVIYDFA-LILSUDLASA-N 0 0 465.340 3.063 1 30 JGEFRN CCOC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000101388125 569795775 /nfs/dbraw/zinc/79/57/75/569795775.db2.gz QADQQXJZXAPJIY-IQMDTDKHSA-N 0 0 464.309 3.079 2 30 JGEFRN C=C(C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000100777379 574418719 /nfs/dbraw/zinc/41/87/19/574418719.db2.gz PPFRJNLKWADOTL-CHUDRTKFSA-N 0 0 478.670 3.310 1 30 endogenous,in-man JGEFRN CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1 ZINC000003168530 194233312 /nfs/dbraw/zinc/23/33/12/194233312.db2.gz VCBSCHVKIUGERP-NJNXFGOHSA-N 0 0 454.939 3.388 1 30 JGEFRN N#CC(C#N)=c1s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 ZINC000003286196 194264784 /nfs/dbraw/zinc/26/47/84/194264784.db2.gz OWRUZZRYKPZFQN-CFRMEGHHSA-N 0 0 490.523 3.312 3 30 JGEFRN N#CC1(C#N)[C@@H](c2ccccc2)O[C@@]2(I)CCCC[C@H]2[C@@]1(C#N)C(N)=O ZINC000096336768 130073596 /nfs/dbraw/zinc/07/35/96/130073596.db2.gz OEHLGWRGSLLPFK-QXGSTGNESA-N 0 0 460.275 3.108 2 30 JGEFRN CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@H]2[C@@H]3CC=C4C(=COC(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]21C ZINC000095913837 560056271 /nfs/dbraw/zinc/05/62/71/560056271.db2.gz LCUWABDYZIJMIK-ZJTOCTJESA-N 0 0 486.605 3.029 1 30 biogenic,in-vitro JGEFRN C[C@H]1C[C@]2(OC(=O)c3ccccc3)C(=O)/C(CO)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C ZINC000095912539 560057039 /nfs/dbraw/zinc/05/70/39/560057039.db2.gz QMFWFGHTDYSMDQ-BTCZIPBRSA-N 0 0 454.563 3.310 1 30 biogenic,in-vitro JGEFRN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2[C@H](O)[C@@H](C)[C@H]1C)OCO3 ZINC000095911887 560057617 /nfs/dbraw/zinc/05/76/17/560057617.db2.gz XUIUDMCZUMRZDC-ZHOMHHPZSA-N 0 0 498.528 3.256 1 30 biogenic,in-vitro JGEFRN CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 ZINC000004991251 562933869 /nfs/dbraw/zinc/93/38/69/562933869.db2.gz LDWRZKAVHDHGID-VZGLNVPESA-N 0 0 472.622 3.337 1 30 JGEFRN COc1ccc(/C=c2/s/c(=C(\C#N)c3nc4ccccc4[nH]3)n(-c3ccccc3)c2=O)cc1 ZINC000005724310 562934634 /nfs/dbraw/zinc/93/46/34/562934634.db2.gz VGPJRTKXRYICFW-UTTVZAIASA-N 0 0 450.523 3.335 1 30 JGEFRN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)[C@@]2(O)C=CC(=O)C3C(=O)c4ccccc4C(=O)[C@]132 ZINC000005801303 562934781 /nfs/dbraw/zinc/93/47/81/562934781.db2.gz WSKINQKLEOPHRR-SXOMAYOGSA-N 0 0 473.481 3.488 1 30 JGEFRN CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1 ZINC000013521106 562970880 /nfs/dbraw/zinc/97/08/80/562970880.db2.gz ZBDXZEGIXHCDMC-UHFFFAOYSA-N 0 0 476.595 3.188 1 30 JGEFRN CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cncc(C#N)c3)c(F)c2)C(=O)O1 ZINC000013648782 562980882 /nfs/dbraw/zinc/98/08/82/562980882.db2.gz MSQDAKLSCIFQKD-HGOIYWCMSA-N 0 0 459.275 3.447 1 30 JGEFRN Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)nc2C)c1 ZINC000013679745 562984035 /nfs/dbraw/zinc/98/40/35/562984035.db2.gz KLMNQDGJZUNXGC-UHFFFAOYSA-N 0 0 498.948 3.119 1 30 JGEFRN COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CC=C(OC(C)=O)[C@@]2(C)C[C@H]1OC(C)=O ZINC000013746961 562988271 /nfs/dbraw/zinc/98/82/71/562988271.db2.gz WBRDXASLVDYYMQ-JDQULTIISA-N 0 0 470.474 3.024 1 30 JGEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 ZINC000013781658 562992291 /nfs/dbraw/zinc/99/22/91/562992291.db2.gz VOLBXQXGWYNABH-REIDKSKDSA-N 0 0 468.575 3.165 1 30 JGEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2ccccc21)C(=O)NO)C(C)(C)C ZINC000013802401 562994407 /nfs/dbraw/zinc/99/44/07/562994407.db2.gz HYZDDIKREGIJCH-BHIFYINESA-N 0 0 471.598 3.170 1 30 JGEFRN C=CCN1C=C2C(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C=C2C=C1/C=C/COC ZINC000013816727 562996521 /nfs/dbraw/zinc/99/65/21/562996521.db2.gz QEIWACZBLBCWMM-GJTXFRBNSA-N 0 0 457.486 3.096 3 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)N2CCCC2)c2ccccc2)CC1 ZINC000013833270 563000304 /nfs/dbraw/zinc/00/03/04/563000304.db2.gz WSBKZRZGWMMSPM-RPWUZVMVSA-N 0 0 460.582 3.036 1 30 JGEFRN CNC(=NS(=O)(=O)N1CCCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013974303 563004862 /nfs/dbraw/zinc/00/48/62/563004862.db2.gz VXVYAAXIGIEBPP-FQEVSTJZSA-N 0 0 460.003 3.450 1 30 in-vivo JGEFRN CC1=CC(=O)[C@@]2(O1)c1c(cc(/C=C/c3ccc(O)c(O)c3)oc1=O)O[C@@H]2c1ccc(O)c(O)c1 ZINC000014555357 563005906 /nfs/dbraw/zinc/00/59/06/563005906.db2.gz ZGKUEJPXTILOCD-RIFZWMQTSA-N 0 0 462.410 3.465 1 30 JGEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000015974512 563012740 /nfs/dbraw/zinc/01/27/40/563012740.db2.gz AICJSLYDXZADEW-NHJGUMJVSA-N 0 0 498.580 3.297 3 30 JGEFRN C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000026380936 563026781 /nfs/dbraw/zinc/02/67/81/563026781.db2.gz QYKJDMZITSXPEO-CQSZACIVSA-N 0 0 494.526 3.027 1 30 JGEFRN CCN(CC)COc1ccc(C[C@](C)(C(=O)NO)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000026467263 563027817 /nfs/dbraw/zinc/02/78/17/563027817.db2.gz NPMTYGOUEKCULB-OAQYLSRUSA-N 0 0 499.427 3.408 1 30 JGEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(Br)scc2C(=O)NO)cc1 ZINC000026493795 563028562 /nfs/dbraw/zinc/02/85/62/563028562.db2.gz OCVZODLPTGAJKD-UHFFFAOYSA-N 0 0 498.380 3.429 1 30 JGEFRN CC[C@H](C)[C@@H](Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO ZINC000026500165 563029093 /nfs/dbraw/zinc/02/90/93/563029093.db2.gz JXRPWOLDXMBNDR-LVXYXVKQSA-N 0 0 453.499 3.136 1 30 JGEFRN C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCCc1ccccc1)C(=O)NO ZINC000026653087 563032257 /nfs/dbraw/zinc/03/22/57/563032257.db2.gz IXBLAZNLURBEMT-XMMPIXPASA-N 0 0 454.548 3.349 1 30 JGEFRN C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2c(c1)OCO2)C(=O)NO ZINC000026658730 563032624 /nfs/dbraw/zinc/03/26/24/563032624.db2.gz DSBXKNRWNDALKK-DEOSSOPVSA-N 0 0 484.530 3.035 1 30 JGEFRN O=C(NO)[C@H](CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1 ZINC000026817702 563035548 /nfs/dbraw/zinc/03/55/48/563035548.db2.gz KFTWEWMQNRZZNL-LJQANCHMSA-N 0 0 466.515 3.089 1 30 JGEFRN COc1ccc(S(=O)(=O)N2CC(C)(C)[C@H](CSCCc3ccccc3)[C@@H]2C(=O)NO)cc1 ZINC000026828338 563036059 /nfs/dbraw/zinc/03/60/59/563036059.db2.gz WYWVSRVZNIIISU-NHCUHLMSSA-N 0 0 478.636 3.192 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1 ZINC000028355739 563061383 /nfs/dbraw/zinc/06/13/83/563061383.db2.gz LCIIHDPWZSSNGB-DEOSSOPVSA-N 0 0 470.547 3.341 1 30 JGEFRN Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)C(=O)c2c[nH]cn2)Cc2cc(C#N)ccc21 ZINC000028815974 563079455 /nfs/dbraw/zinc/07/94/55/563079455.db2.gz MXMPCSIZBFAFNN-OAQYLSRUSA-N 0 0 469.524 3.428 1 30 JGEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)NCCCCO)ccc2Cl)sc2c1CCC2 ZINC000029133115 563097538 /nfs/dbraw/zinc/09/75/38/563097538.db2.gz MPQAKZOXOPJBAL-UHFFFAOYSA-N 0 0 453.973 3.065 1 30 JGEFRN CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C ZINC000029216927 563098660 /nfs/dbraw/zinc/09/86/60/563098660.db2.gz OONXADPQRATYFL-GCJKJVERSA-N 0 0 458.603 3.450 1 30 JGEFRN CCC/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21O ZINC000033955737 563111386 /nfs/dbraw/zinc/11/13/86/563111386.db2.gz RNSOPTPHJBVSTN-RWIQPIBWSA-N 0 0 470.606 3.279 1 30 JGEFRN CC(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000040425256 563143102 /nfs/dbraw/zinc/14/31/02/563143102.db2.gz HZHCRZWXZYHUDR-SOMXGXJRSA-N 0 0 477.573 3.038 1 30 JGEFRN CCCc1c(O)c(C(C)=O)ccc1OC[C@@H](O)COc1cccc(NC(=O)CC(=O)OCC)c1C#N ZINC000040466476 563144278 /nfs/dbraw/zinc/14/42/78/563144278.db2.gz XBGDEFXRZLKIGP-KRWDZBQOSA-N 0 0 498.532 3.129 1 30 JGEFRN CS(=O)(=O)N1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000040565398 563145580 /nfs/dbraw/zinc/14/55/80/563145580.db2.gz NOOXAPVUGOIIAH-UHFFFAOYSA-N 0 0 459.662 3.482 1 30 JGEFRN COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@@H]2OC(C)=O)cc1NC=O ZINC000040631541 563147025 /nfs/dbraw/zinc/14/70/25/563147025.db2.gz YLXWCLWAYDGVMC-IBGZPJMESA-N 0 0 455.463 3.105 1 30 JGEFRN CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000040933150 563156769 /nfs/dbraw/zinc/15/67/69/563156769.db2.gz VYSLKNQTKPNQQG-IBGZPJMESA-N 0 0 480.336 3.169 1 30 JGEFRN C=C1[C@H]2C=C3CC(=O)C(C)=C3[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000042876289 563163032 /nfs/dbraw/zinc/16/30/32/563163032.db2.gz BOKYQEQTAFGEPT-VDGBXLALSA-N 0 0 494.540 3.248 1 30 JGEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1ccc(F)c(F)c1F ZINC000043077423 563166796 /nfs/dbraw/zinc/16/67/96/563166796.db2.gz JIKGEGASFPDXCW-MGPLVRAMSA-N 0 0 457.408 3.053 1 30 JGEFRN Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1 ZINC000043196039 563168333 /nfs/dbraw/zinc/16/83/33/563168333.db2.gz IFFFQXHYYYTCCU-UHFFFAOYSA-N 0 0 478.578 3.486 1 30 JGEFRN CC1=C(C)[C@@H](O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000044086433 563171629 /nfs/dbraw/zinc/17/16/29/563171629.db2.gz SXRVZKCSEISBAO-XSZCDGOCSA-N 0 0 472.622 3.287 1 30 JGEFRN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@H]1CC3 ZINC000044221245 563172041 /nfs/dbraw/zinc/17/20/41/563172041.db2.gz WCMNMHDXXLKPKJ-RZSQHAABSA-N 0 0 492.653 3.343 1 30 JGEFRN C/C(=C1/[C@@H](O)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000044388455 563172461 /nfs/dbraw/zinc/17/24/61/563172461.db2.gz YARITIRBZOEIHO-PLYJTDRGSA-N 0 0 468.590 3.416 1 30 JGEFRN Cc1[n-]n(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000045302239 563186174 /nfs/dbraw/zinc/18/61/74/563186174.db2.gz YNNWRRIHVGNVFH-NJNXFGOHSA-N 0 0 497.305 3.456 1 30 JGEFRN COCOc1cc2c(c(OCOC)c1)C(=O)/C(=C/c1ccc(OCOC)c(OCOC)c1)O2 ZINC000045349521 563191565 /nfs/dbraw/zinc/19/15/65/563191565.db2.gz XYPJLRMVXOEGIS-WNFQYIGGSA-N 0 0 462.451 3.234 1 30 JGEFRN O[C@](Cn1cncn1)(CN1CCC(=NOCc2ccccc2F)CC1)c1ccc(F)cc1F ZINC000049048507 563199699 /nfs/dbraw/zinc/19/96/99/563199699.db2.gz NIAMFPKPPDIRKC-QHCPKHFHSA-N 0 0 459.472 3.252 1 30 JGEFRN O[C@](Cn1cncn1)(CN1CCC(=NOCc2ccc(F)cc2)CC1)c1ccc(F)cc1F ZINC000049112943 563202578 /nfs/dbraw/zinc/20/25/78/563202578.db2.gz HLEBKNOAIBBXRJ-QHCPKHFHSA-N 0 0 459.472 3.252 1 30 JGEFRN C=CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061906193 563210445 /nfs/dbraw/zinc/21/04/45/563210445.db2.gz DOFMMPLFFIKRBI-XZOQPEGZSA-N 0 0 456.550 3.483 3 30 JGEFRN C[C@@H]1C[C@H]([C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C ZINC000118936993 571846207 /nfs/dbraw/zinc/84/62/07/571846207.db2.gz MLMDWCVFKUVZGH-BANQDUANSA-N 0 0 472.622 3.431 1 30 endogenous,in-man JGEFRN C[C@H]1C(=O)O[C@@H]([C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@H]1C ZINC000118936994 571846187 /nfs/dbraw/zinc/84/61/87/571846187.db2.gz MLMDWCVFKUVZGH-USCFEARWSA-N 0 0 472.622 3.431 1 30 endogenous,in-man JGEFRN CC(C)[N+]1([O-])C(=O)[C@]2(C)O[C@](C)(C1=O)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12 ZINC000169723820 717157304 /nfs/dbraw/zinc/15/73/04/717157304.db2.gz ZCVMTEFQAHFRHJ-NNJHRLFQSA-N 0 0 465.384 3.029 1 30 JGEFRN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102530090 130183631 /nfs/dbraw/zinc/18/36/31/130183631.db2.gz DLIRVDFHEJHZDW-GGXBLSIXSA-N 0 0 492.572 3.163 3 30 JGEFRN COC(=O)C[C@@H]1[C@]2(C)C(=CC(=O)C1(C)C)O[C@@]1(C)[C@@]23CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H](O)[C@@]132 ZINC000169655184 560044543 /nfs/dbraw/zinc/04/45/43/560044543.db2.gz FZEJJRARYOTNNM-UYNFRDAYSA-N 0 0 484.545 3.492 1 30 biogenic,in-vitro JGEFRN C=C(C)O[C@H]1/C=C2\C[C@](C)(C(=O)C(=O)C3C(C)[C@@H](OC(C)=O)C[C@@H]1C3(C)C)[C@@H](OC(C)=O)C[C@@H]2O ZINC000095919083 560054782 /nfs/dbraw/zinc/05/47/82/560054782.db2.gz WPTWZGDRLYHNGL-QFQWTBCFSA-N 0 0 490.593 3.162 1 30 biogenic,in-vitro JGEFRN CC1(C)[C@H](O)CC(=O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)[C@H](O)C[C@@H]12 ZINC000003978919 560192895 /nfs/dbraw/zinc/19/28/95/560192895.db2.gz YDVKLIWOUGSPJK-IJDPYLFISA-N 0 0 458.551 3.185 1 30 in-vitro JGEFRN CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 ZINC000008214852 560206988 /nfs/dbraw/zinc/20/69/88/560206988.db2.gz UIUKQADPLSFRBN-ZQMHCHTGSA-N 0 0 456.535 3.201 3 30 in-vitro JGEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(OC)cccc32)cc1 ZINC000001489868 562920328 /nfs/dbraw/zinc/92/03/28/562920328.db2.gz ZORDGSDKVXISJV-UHFFFAOYSA-N 0 0 494.529 3.162 1 30 JGEFRN COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000003920550 562929895 /nfs/dbraw/zinc/92/98/95/562929895.db2.gz YTGSKSUJQQNWRS-SRGMZFCMSA-N 0 0 491.500 3.111 1 30 JGEFRN C=CC[C@]12C[C@@H](C(=O)OC)N(C(=O)OC)[C@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12 ZINC000005536820 562933984 /nfs/dbraw/zinc/93/39/84/562933984.db2.gz CEXFEIWQCNJDFJ-IEIRFRATSA-N 0 0 456.520 3.049 1 30 JGEFRN Cn1nc(-c2ccc(S(=O)(=O)N=C(NN)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F ZINC000005579353 562934276 /nfs/dbraw/zinc/93/42/76/562934276.db2.gz OOUHZVRRJCWAFQ-UHFFFAOYSA-N 0 0 478.909 3.441 1 30 JGEFRN O=S(=O)(N=C(NO)Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)c2ccccc2)cs1 ZINC000006010143 562936308 /nfs/dbraw/zinc/93/63/08/562936308.db2.gz FHFSEVUNCUEQSP-UHFFFAOYSA-N 0 0 471.969 3.370 1 30 JGEFRN COc1cc2ncnc(N3CCN(C(=S)Nc4ccccc4[N+](=O)[O-])CC3)c2cc1OC ZINC000013474808 562966788 /nfs/dbraw/zinc/96/67/88/562966788.db2.gz USEZBMSGJKKYDN-UHFFFAOYSA-N 0 0 454.512 3.295 1 30 JGEFRN O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1)NO ZINC000013475070 562966873 /nfs/dbraw/zinc/96/68/73/562966873.db2.gz KVHSOELEHMENBU-QHCPKHFHSA-N 0 0 453.583 3.309 1 30 JGEFRN CN(c1c(C(=O)NO)cnc2ccccc21)S(=O)(=O)c1ccc(Oc2ccncc2)cc1 ZINC000013489441 562968721 /nfs/dbraw/zinc/96/87/21/562968721.db2.gz RAOAFDPXSFVLJD-UHFFFAOYSA-N 0 0 450.476 3.366 1 30 JGEFRN COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc4ccccc4c3)CC2)cc1 ZINC000013520969 562970788 /nfs/dbraw/zinc/97/07/88/562970788.db2.gz GNNAXEPAOIUDTH-UHFFFAOYSA-N 0 0 454.548 3.162 1 30 JGEFRN CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCOc3ccccc3)CC2)cc1 ZINC000013521060 562970800 /nfs/dbraw/zinc/97/08/00/562970800.db2.gz GMRJGTBNERTZIB-UHFFFAOYSA-N 0 0 476.595 3.058 1 30 JGEFRN Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3[C@H]2C(=O)NO)cc1 ZINC000013588269 562977540 /nfs/dbraw/zinc/97/75/40/562977540.db2.gz RILFWDKQYPJIOQ-QHCPKHFHSA-N 0 0 452.532 3.368 1 30 JGEFRN C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000013656485 562981871 /nfs/dbraw/zinc/98/18/71/562981871.db2.gz ZLXLBEGCNCQLHE-HFZDXXHNSA-N 0 0 458.514 3.474 3 30 JGEFRN CS(=O)(=O)Nc1ccc(CNC(=S)NCc2ccc(I)cc2)cc1F ZINC000013672920 562982767 /nfs/dbraw/zinc/98/27/67/562982767.db2.gz AKNOTVPCVFDCNN-UHFFFAOYSA-N 0 0 493.367 3.377 1 30 JGEFRN C[C@H](CC(=O)[O-])N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(N)=[NH2+])cc3)cc2C1=O ZINC000013761185 562989799 /nfs/dbraw/zinc/98/97/99/562989799.db2.gz AKHLJKBUPDHNIH-OAHLLOKOSA-N 0 0 494.979 3.474 1 30 JGEFRN C#CCN(C(=O)c1ccc(C(N)=[NH2+])cc1)[C@@H](CCCC)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779882 562991647 /nfs/dbraw/zinc/99/16/47/562991647.db2.gz LWKXOOFAJUSUFC-QFIPXVFZSA-N 0 0 482.625 3.344 1 30 JGEFRN COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC1CC1 ZINC000013816789 562996502 /nfs/dbraw/zinc/99/65/02/562996502.db2.gz FOPXOUVQJOMFGA-IQKOXAACSA-N 0 0 471.513 3.320 3 30 JGEFRN COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CC1CC1 ZINC000013816792 562996506 /nfs/dbraw/zinc/99/65/06/562996506.db2.gz FOPXOUVQJOMFGA-BLRKDVCKSA-N 0 0 471.513 3.320 3 30 JGEFRN C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCN3CCOCC3)C=C2C1=O ZINC000013817125 562996691 /nfs/dbraw/zinc/99/66/91/562996691.db2.gz BPEPEEWQMGLDAD-SANMLTNESA-N 0 0 482.602 3.191 3 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)N2CCCC2)c2ccccc2)CC1 ZINC000013833272 563000309 /nfs/dbraw/zinc/00/03/09/563000309.db2.gz WSBKZRZGWMMSPM-ZEQRLZLVSA-N 0 0 460.582 3.036 1 30 JGEFRN C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000013840089 563001744 /nfs/dbraw/zinc/00/17/44/563001744.db2.gz UIJUNOGXHKBBKN-AWEZNQCLSA-N 0 0 494.526 3.027 1 30 JGEFRN N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CCc2ccccc2)C1 ZINC000013918413 563004742 /nfs/dbraw/zinc/00/47/42/563004742.db2.gz HWHPDVBHRDRARO-NAKRPHOHSA-N 0 0 480.653 3.149 1 30 JGEFRN C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC=O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O ZINC000014719693 563006261 /nfs/dbraw/zinc/00/62/61/563006261.db2.gz GOKVXLNHAYUYGV-FXCLAUTBSA-N 0 0 468.502 3.433 1 30 JGEFRN COc1cccc(-n2c3cc([C@@](O)(c4cncn4C)c4ccc(C#N)cc4)ccc3n(C)c2=O)c1 ZINC000014955656 563007443 /nfs/dbraw/zinc/00/74/43/563007443.db2.gz AZZIYZHDQXWUCK-HHHXNRCGSA-N 0 0 465.513 3.227 1 30 JGEFRN CN(c1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 ZINC000021288938 563016637 /nfs/dbraw/zinc/01/66/37/563016637.db2.gz MOPZTSBRFFFRMV-UHFFFAOYSA-N 0 0 465.355 3.221 1 30 JGEFRN CNc1ncc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cn1 ZINC000025976157 563020731 /nfs/dbraw/zinc/02/07/31/563020731.db2.gz AUFHKWTWCKIUSD-DEOSSOPVSA-N 0 0 491.617 3.161 1 30 JGEFRN COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)ccc1O ZINC000026572658 563030117 /nfs/dbraw/zinc/03/01/17/563030117.db2.gz ONPGJIQCLWTRCF-RIALUSDFSA-N 0 0 454.431 3.090 1 30 JGEFRN O=C(N[C@@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO)OCc1ccccc1 ZINC000026653979 563032245 /nfs/dbraw/zinc/03/22/45/563032245.db2.gz TTXZWLDILJPYPT-NRFANRHFSA-N 0 0 470.503 3.053 1 30 JGEFRN COc1ccc(CSC[C@@H]2[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1 ZINC000026831740 563036248 /nfs/dbraw/zinc/03/62/48/563036248.db2.gz WNQMYJZKTYVQPU-NHCUHLMSSA-N 0 0 494.635 3.158 1 30 JGEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OC)cc2c(/C=N/OC(C)(C)C)c1C3 ZINC000026977295 563038562 /nfs/dbraw/zinc/03/85/62/563038562.db2.gz HCMWCJFWPLUECX-OWJKUICXSA-N 0 0 477.517 3.237 1 30 JGEFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/Oc2ccccc2)c1C3 ZINC000026989963 563038736 /nfs/dbraw/zinc/03/87/36/563038736.db2.gz XEKWKDBXWPEGSF-CYOWCGFFSA-N 0 0 467.481 3.493 1 30 JGEFRN CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O)[C@@H](C)[C@@H]13)C2(C)C ZINC000027086688 563039287 /nfs/dbraw/zinc/03/92/87/563039287.db2.gz KYOGUNRMXFYKKU-XEOPFHDHSA-N 0 0 478.582 3.140 1 30 JGEFRN C(=NNC1=NCCCCN1)c1c2ccccc2c(C=NNC2=NCCCCN2)c2ccccc12 ZINC000027559564 563046750 /nfs/dbraw/zinc/04/67/50/563046750.db2.gz PMZPOOOJCNMTGY-LTTYKRRRSA-N 0 0 454.582 3.319 1 30 JGEFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C=CC(=O)C(CC)(CC)C2=O)CC1 ZINC000027981964 563053560 /nfs/dbraw/zinc/05/35/60/563053560.db2.gz BEWULHNZVLWXHF-UHFFFAOYSA-N 0 0 483.609 3.169 1 30 JGEFRN CCN1CCN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](/C(C)=N/OCC3CCCCC3)[C@@H]2OC)CC1 ZINC000028008841 563054656 /nfs/dbraw/zinc/05/46/56/563054656.db2.gz UXFTWWWBYPYRPI-BGQPIGFOSA-N 0 0 451.608 3.296 1 30 JGEFRN CC(C)O[C@@H]1C=C([C@H](O)c2ccc(F)cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 ZINC000028656179 563074416 /nfs/dbraw/zinc/07/44/16/563074416.db2.gz BGOOLHBUYRSETB-QHAWAJNXSA-N 0 0 459.426 3.270 1 30 JGEFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(OC)n(Cc3ccc(OC)c(C#N)c3)c2C1=O ZINC000028754953 563077607 /nfs/dbraw/zinc/07/76/07/563077607.db2.gz OKZLZFAEOLBLDC-HXUWFJFHSA-N 0 0 470.533 3.083 1 30 JGEFRN Cc1cc(C(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)no1 ZINC000028815930 563079432 /nfs/dbraw/zinc/07/94/32/563079432.db2.gz PQPUUXDJALOYFP-FQEVSTJZSA-N 0 0 490.564 3.004 1 30 JGEFRN CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F ZINC000028884151 563084862 /nfs/dbraw/zinc/08/48/62/563084862.db2.gz FQWJOAGZEYMASE-YLKCYHHESA-N 0 0 485.487 3.477 1 30 JGEFRN C=CCNC(=O)[C@]1(N(CCCn2ccnc2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21 ZINC000028953446 563087912 /nfs/dbraw/zinc/08/79/12/563087912.db2.gz VJGLKLNMMXLCDZ-MHZLTWQESA-N 0 0 473.577 3.353 1 30 JGEFRN COc1cccc2c1nc1cc([N+](=O)[O-])ccc1c2Nc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000031872598 563108850 /nfs/dbraw/zinc/10/88/50/563108850.db2.gz JSHPTMNRVMYUMR-UHFFFAOYSA-N 0 0 466.479 3.011 1 30 JGEFRN CO[C@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3CCC[C@]43CO3)O[C@@H]2O1 ZINC000034294843 563113014 /nfs/dbraw/zinc/11/30/14/563113014.db2.gz AGLAWXFGJLACPC-KFWXHRTBSA-N 0 0 466.571 3.207 1 30 JGEFRN COc1cccnc1N1C[C@H]2C(=O)N(C)C(=N)N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1 ZINC000034787864 563115070 /nfs/dbraw/zinc/11/50/70/563115070.db2.gz OVZBZLASXPSCEA-UUOWRZLLSA-N 0 0 458.547 3.018 1 30 in-vitro JGEFRN N#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000038310720 563133805 /nfs/dbraw/zinc/13/38/05/563133805.db2.gz UTBGLPKQRFEQNO-UHFFFAOYSA-N 0 0 489.454 3.284 1 30 JGEFRN C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C ZINC000038911193 563135710 /nfs/dbraw/zinc/13/57/10/563135710.db2.gz LNEQDVOGNPILGB-WOWNGYFCSA-N 0 0 474.550 3.447 1 30 JGEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#Cc2ccccc2[N+](=O)[O-])nn1 ZINC000040410835 563140724 /nfs/dbraw/zinc/14/07/24/563140724.db2.gz HQKVQBODOXHFND-ZZHWYGMGSA-N 0 0 451.527 3.343 1 30 JGEFRN C=C(C)C(=O)OCCN1C(=O)c2ccccc2[C@@]1(N[C@@H](CO)[C@@H](O)c1ccccc1)c1ccccc1 ZINC000040567622 563146131 /nfs/dbraw/zinc/14/61/31/563146131.db2.gz WXRBVJFGGFIGTQ-QXTIUPHPSA-N 0 0 486.568 3.147 1 30 JGEFRN CCCCCCCCCCCC/C=C\[C@H](SC[C@H]([NH3+])C(=O)NCC(N)=O)[C@H](O)CCC(=O)[O-] ZINC000042784580 563162750 /nfs/dbraw/zinc/16/27/50/563162750.db2.gz FBEMPQQSTXNCJF-ZPFHVPHMSA-N 0 0 487.707 3.110 1 30 JGEFRN CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1 ZINC000043019735 563164910 /nfs/dbraw/zinc/16/49/10/563164910.db2.gz FRFSAUPOCJTACG-UHFFFAOYSA-N 0 0 450.582 3.327 1 30 JGEFRN CC(=O)NC(=N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1 ZINC000045252895 563181966 /nfs/dbraw/zinc/18/19/66/563181966.db2.gz WHZAETQIRWBIBK-FQEVSTJZSA-N 0 0 453.543 3.298 1 30 JGEFRN O=CCn1ccc2c1nc(-c1ccc(NC(=O)Nc3ccncc3)cc1)nc2N1CCOCC1 ZINC000049073328 563201568 /nfs/dbraw/zinc/20/15/68/563201568.db2.gz OGAYOZJQEPKLSG-UHFFFAOYSA-N 0 0 457.494 3.173 1 30 JGEFRN C=C(C)C(=O)OCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000049088319 563201667 /nfs/dbraw/zinc/20/16/67/563201667.db2.gz MBEWFXOLDLVLJD-FQEVSTJZSA-N 0 0 458.467 3.055 1 30 JGEFRN CC(C)C(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C ZINC000058587398 563207976 /nfs/dbraw/zinc/20/79/76/563207976.db2.gz CBLJYWUKVBRHTQ-QBVOWKHCSA-N 0 0 462.558 3.103 1 30 JGEFRN CCN=C1NC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](CO)c1ccc(F)cc1 ZINC000058584077 563208000 /nfs/dbraw/zinc/20/80/00/563208000.db2.gz FVOUGNPGWVEFME-VMOHIOPYSA-N 0 0 463.513 3.211 1 30 JGEFRN C[N+](C)(C)[C@@H](Cc1c[nH]c2c1ccc(I)c2I)C(=O)[O-] ZINC000014513931 717109962 /nfs/dbraw/zinc/10/99/62/717109962.db2.gz HXEOZQZKUZMCEF-NSHDSACASA-O 0 0 499.110 3.079 1 30 JGEFRN COc1ccc(C2=C(C(C)=O)Sc3nnc(COc4ccccc4)n3N2C(C)=O)cc1OC ZINC000015881892 523870259 /nfs/dbraw/zinc/87/02/59/523870259.db2.gz REUQXUPWISQBCI-UHFFFAOYSA-N 0 0 466.519 3.422 1 30 JGEFRN CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 ZINC000095098757 560062883 /nfs/dbraw/zinc/06/28/83/560062883.db2.gz DBRXOUCRJQVYJQ-SKXGSRCNSA-N 0 0 470.606 3.353 1 30 biogenic,in-vitro JGEFRN CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@@H]12 ZINC000003978260 560192261 /nfs/dbraw/zinc/19/22/61/560192261.db2.gz BBSPXZBAZKHYLF-HSMDYLGISA-N 0 0 458.551 3.185 3 30 in-vitro JGEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO ZINC000003805534 562928562 /nfs/dbraw/zinc/92/85/62/562928562.db2.gz UBFGIEDUTRCMEQ-FSSWDIPSSA-N 0 0 471.623 3.036 1 30 investigational JGEFRN CC(C)=NN1C(=O)C[C@]2(C1=O)c1ccccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000003927462 562930054 /nfs/dbraw/zinc/93/00/54/562930054.db2.gz YVIMPIRYYUOMHN-QFIPXVFZSA-N 0 0 486.297 3.163 1 30 JGEFRN O=S(=O)(N=C(NO)Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccccc2)s1 ZINC000006010142 562936320 /nfs/dbraw/zinc/93/63/20/562936320.db2.gz FNFNWKBCEZPBNZ-UHFFFAOYSA-N 0 0 471.969 3.370 1 30 JGEFRN C=CC[C@@H]1C=C[C@H](O/N=C2\c3cc(OC)ccc3O[C@H](c3cccc(OC)c3)[C@H]2O)[C@H](CO)O1 ZINC000008035709 562938844 /nfs/dbraw/zinc/93/88/44/562938844.db2.gz ANGDEWPDGRHWJN-MLEWJZCJSA-N 0 0 467.518 3.180 1 30 JGEFRN C#C[C@H](C)Oc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000013440704 562963052 /nfs/dbraw/zinc/96/30/52/562963052.db2.gz CSVWGAZPMRHMHB-ZDUSSCGKSA-N 0 0 467.341 3.102 1 30 JGEFRN COc1ccc(S(=O)(=O)N(Cc2cccc(F)c2F)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000013440843 562963150 /nfs/dbraw/zinc/96/31/50/562963150.db2.gz QRSJHIQHYMILCP-LJQANCHMSA-N 0 0 482.530 3.343 1 30 JGEFRN COc1ccc([P@](=O)(OCCc2ccccn2)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000013472483 562965942 /nfs/dbraw/zinc/96/59/42/562965942.db2.gz TZNUGSCRBFBAFR-NHRFMIRVSA-N 0 0 467.462 3.100 1 30 JGEFRN C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1 ZINC000013478587 562967277 /nfs/dbraw/zinc/96/72/77/562967277.db2.gz FXSYTBRKDHBDOL-GBXCKJPGSA-N 0 0 466.925 3.118 3 30 JGEFRN N#C[C@H](COCc1ccccc1Cl)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 ZINC000013492540 562969751 /nfs/dbraw/zinc/96/97/51/562969751.db2.gz QQJHRFZQPHUNST-IRLDBZIGSA-N 0 0 477.005 3.246 1 30 JGEFRN N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1 ZINC000013528091 562971927 /nfs/dbraw/zinc/97/19/27/562971927.db2.gz ABZCWEMXIOFRPH-HJOGWXRNSA-N 0 0 490.604 3.170 1 30 JGEFRN N#C[C@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)C[C@H]1O ZINC000013538461 562972905 /nfs/dbraw/zinc/97/29/05/562972905.db2.gz DEFCTLSYXPNPBX-HNAYVOBHSA-N 0 0 488.349 3.419 1 30 JGEFRN C#CCN(C(=O)c1ccc(C(N)=[NH2+])cc1)[C@H](CCCC)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779881 562991633 /nfs/dbraw/zinc/99/16/33/562991633.db2.gz LWKXOOFAJUSUFC-JOCHJYFZSA-N 0 0 482.625 3.344 1 30 JGEFRN COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(c3ccc(OC)cc3)C=C2C1=O ZINC000013817269 562996715 /nfs/dbraw/zinc/99/67/15/562996715.db2.gz ATROIYDOEJWBRX-VWLOTQADSA-N 0 0 451.475 3.026 1 30 JGEFRN CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)NCCCCCC(=O)NO)C(=O)C12CCCC2 ZINC000013818782 562996998 /nfs/dbraw/zinc/99/69/98/562996998.db2.gz QRAGXMZJANOPRM-VXKWHMMOSA-N 0 0 485.625 3.371 1 30 JGEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ccoc2)c2ccccc2)CC1 ZINC000013833284 563000398 /nfs/dbraw/zinc/00/03/98/563000398.db2.gz VVADGTGRKXUSJW-ZEQRLZLVSA-N 0 0 457.534 3.253 1 30 JGEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2cccnc2)c2ccccc2)CC1 ZINC000013833277 563000400 /nfs/dbraw/zinc/00/04/00/563000400.db2.gz BVEQCHOPJBXACS-JWQCQUIFSA-N 0 0 468.561 3.055 1 30 JGEFRN N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(Cc2ccccc2)C1 ZINC000013918403 563004704 /nfs/dbraw/zinc/00/47/04/563004704.db2.gz HXJDUXHBBDAQJP-SHQCIBLASA-N 0 0 466.626 3.106 1 30 JGEFRN CC1=CC(=O)[C@]2(O1)c1c(cc(/C=C/c3ccc(O)c(O)c3)oc1=O)O[C@@H]2c1ccc(O)c(O)c1 ZINC000014555354 563005859 /nfs/dbraw/zinc/00/58/59/563005859.db2.gz ZGKUEJPXTILOCD-VSBCLOLGSA-N 0 0 462.410 3.465 1 30 JGEFRN CN1CCN(c2cc(OCc3cccnc3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1 ZINC000014956195 563007654 /nfs/dbraw/zinc/00/76/54/563007654.db2.gz XSCQIPZGJIMTHZ-UHFFFAOYSA-N 0 0 478.944 3.371 1 30 JGEFRN CN(Cc1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 ZINC000021288947 563016621 /nfs/dbraw/zinc/01/66/21/563016621.db2.gz DUKUPYWBYWVDHG-UHFFFAOYSA-N 0 0 479.382 3.089 1 30 JGEFRN Cc1ccc(S(=O)(=O)/N=C(\Oc2ccccc2C(=O)OCC(=O)N(C)C)c2ccccc2)cc1 ZINC000026179096 563023632 /nfs/dbraw/zinc/02/36/32/563023632.db2.gz RLJOJCIKJHSODH-LCUIJRPUSA-N 0 0 480.542 3.455 1 30 JGEFRN CCN(CC)COc1ccc(C[C@@](C)(C(=O)NO)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000026467256 563027819 /nfs/dbraw/zinc/02/78/19/563027819.db2.gz NPMTYGOUEKCULB-NRFANRHFSA-N 0 0 499.427 3.408 1 30 JGEFRN CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO ZINC000026506067 563029461 /nfs/dbraw/zinc/02/94/61/563029461.db2.gz FNHDGEUBZULOQF-KNXBSLHKSA-N 0 0 466.538 3.042 1 30 JGEFRN CN1Cc2cccnc2[C@@H](N2CCN(C(=NCc3ccncc3)NC#N)CC2)c2ccc(Cl)cc21 ZINC000026574416 563030296 /nfs/dbraw/zinc/03/02/96/563030296.db2.gz ZMAIYSCOFUTXQH-VWLOTQADSA-N 0 0 487.011 3.414 1 30 JGEFRN O=C(CCCSC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1)NO ZINC000026744007 563034853 /nfs/dbraw/zinc/03/48/53/563034853.db2.gz DBPXXAYXCRSMHU-QFIPXVFZSA-N 0 0 465.575 3.273 1 30 JGEFRN CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027431797 563044215 /nfs/dbraw/zinc/04/42/15/563044215.db2.gz FGQCYIJCJZGOCQ-BOCKYXSRSA-N 0 0 455.580 3.096 1 30 JGEFRN COc1ccc(N(/C=N/c2ccn([C@@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(OC)cc2)cc1 ZINC000028217923 563057769 /nfs/dbraw/zinc/05/77/69/563057769.db2.gz XDQYHFZVMBYLCZ-PFVGNDRKSA-N 0 0 468.535 3.339 1 30 JGEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1 ZINC000028355775 563061405 /nfs/dbraw/zinc/06/14/05/563061405.db2.gz VMEQJHZAHNCRQC-RUZDIDTESA-N 0 0 483.590 3.256 1 30 JGEFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(NC[C@H](O)c4cccc(C#N)c4)cc[nH]c3=O)[nH]c21 ZINC000028703512 563074942 /nfs/dbraw/zinc/07/49/42/563074942.db2.gz CUIKHKQELSFEHB-NRFANRHFSA-N 0 0 451.490 3.430 1 30 JGEFRN CCS(=O)(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815807 563079318 /nfs/dbraw/zinc/07/93/18/563079318.db2.gz YHHHMRILIVTDFZ-OAQYLSRUSA-N 0 0 467.570 3.214 1 30 JGEFRN N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2Cc3ccccc3C2)CCN(C2CCCCC2)C1 ZINC000028817781 563079880 /nfs/dbraw/zinc/07/98/80/563079880.db2.gz UIJMNNMGHYJPDW-IRPSRAIASA-N 0 0 492.664 3.074 1 30 JGEFRN CC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO ZINC000029039703 563091201 /nfs/dbraw/zinc/09/12/01/563091201.db2.gz AJNIYVYCXZKNMP-SFHVURJKSA-N 0 0 475.489 3.136 1 30 JGEFRN CC(C)N(C)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO ZINC000029039838 563091322 /nfs/dbraw/zinc/09/13/22/563091322.db2.gz ADRWSFRHTJKETB-IBGZPJMESA-N 0 0 489.516 3.478 1 30 JGEFRN CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(=N)N4)c2)c1 ZINC000034786914 563115044 /nfs/dbraw/zinc/11/50/44/563115044.db2.gz ZFTDVQQMMHLYOK-LVXARBLLSA-N 0 0 487.560 3.075 1 30 JGEFRN [NH2+]=C(NC(CO)CO)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802795 563116204 /nfs/dbraw/zinc/11/62/04/563116204.db2.gz IVMWDSCGQITSOZ-UHFFFAOYSA-N 0 0 469.350 3.338 1 30 JGEFRN COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCC#N)n4)c3n2)cc(OC)c1OC ZINC000036348727 563126505 /nfs/dbraw/zinc/12/65/05/563126505.db2.gz JJXVCLISCFMMPU-UHFFFAOYSA-N 0 0 473.493 3.228 1 30 JGEFRN CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000036384210 563128452 /nfs/dbraw/zinc/12/84/52/563128452.db2.gz KBDSLGBFQAGHBE-WVDSYPTNSA-N 0 0 470.518 3.137 3 30 JGEFRN CCCNC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)c1ccc(C#N)cc1 ZINC000036389072 563129844 /nfs/dbraw/zinc/12/98/44/563129844.db2.gz SMTNIPLFPMRJGZ-SFHVURJKSA-N 0 0 461.303 3.030 3 30 JGEFRN COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(F)c3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000040402044 563139576 /nfs/dbraw/zinc/13/95/76/563139576.db2.gz RSQKAEPMWXASIJ-QQJYNPJZSA-N 0 0 477.444 3.203 1 30 JGEFRN CC(C)[C@@H](NS(=O)(=O)c1ccccc1Br)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000040410502 563140602 /nfs/dbraw/zinc/14/06/02/563140602.db2.gz DVZUHMLGZHVFMY-LJQANCHMSA-N 0 0 480.336 3.169 1 30 JGEFRN O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO ZINC000040576824 563146580 /nfs/dbraw/zinc/14/65/80/563146580.db2.gz YFUVYAMRVXKNME-IBGZPJMESA-N 0 0 476.371 3.320 1 30 JGEFRN CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc32)cc1 ZINC000040584254 563146663 /nfs/dbraw/zinc/14/66/63/563146663.db2.gz AWLFNVKRXDPUCZ-QFIPXVFZSA-N 0 0 477.565 3.494 1 30 JGEFRN COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2OC(C)=O)cc1NC=O ZINC000040631539 563147038 /nfs/dbraw/zinc/14/70/38/563147038.db2.gz YLXWCLWAYDGVMC-LJQANCHMSA-N 0 0 455.463 3.105 1 30 JGEFRN Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3cccc(C#N)c3)ccc2n1 ZINC000040893176 563153452 /nfs/dbraw/zinc/15/34/52/563153452.db2.gz CUILCXIFVWRIRS-UHFFFAOYSA-N 0 0 457.538 3.245 1 30 JGEFRN NC(=O)[C@@]1(Cc2ccc(OCc3cc(N4CCCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO ZINC000040893892 563153528 /nfs/dbraw/zinc/15/35/28/563153528.db2.gz DTDKZQRVEWCQKP-BCHFMIIMSA-N 0 0 478.524 3.093 1 30 JGEFRN COc1cccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)NC(C)C)O3)nn2)c1OC ZINC000040934298 563157341 /nfs/dbraw/zinc/15/73/41/563157341.db2.gz OHKBXBSXKHDFSC-KRXUUXHPSA-N 0 0 484.597 3.385 1 30 JGEFRN CN(C(=O)CCCCCCC(=O)NO)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 ZINC000040939736 563158801 /nfs/dbraw/zinc/15/88/01/563158801.db2.gz WQYNFFPCNJGBHN-HSZRJFAPSA-N 0 0 453.583 3.261 1 30 JGEFRN CC(=O)O[C@H]1C[C@@H](C)[C@](C)([C@@H]2C[C@H]3C=CO[C@H]3O2)[C@H]2C[C@@H]3C[C@]4(CO4)[C@@]21[C@H](OC(=O)C(C)C)O3 ZINC000042851151 563162905 /nfs/dbraw/zinc/16/29/05/563162905.db2.gz YLVIOFHEIFHWJO-AOXJGVDWSA-N 0 0 476.566 3.329 1 30 JGEFRN Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)ccc2s1 ZINC000043122417 563167722 /nfs/dbraw/zinc/16/77/22/563167722.db2.gz VJYQHQURJHBIFS-IBGZPJMESA-N 0 0 452.584 3.052 1 30 JGEFRN CCCCCCCCn1c2ccc([N+](=O)[O-])cc2cc2c(=O)n(CC(=O)OCC)c(=O)nc1-2 ZINC000043226643 563168959 /nfs/dbraw/zinc/16/89/59/563168959.db2.gz QXEWQWUHBQUMIG-UHFFFAOYSA-N 0 0 456.499 3.495 1 30 JGEFRN CO[C@@]12C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@@](O)([C@@H]([C@H]4CC(C)=C(C)C(=O)O4)CO1)[C@]32C ZINC000043562068 563170439 /nfs/dbraw/zinc/17/04/39/563170439.db2.gz HUDQCGDJEFJNAU-XXCGSHFZSA-N 0 0 498.616 3.488 1 30 JGEFRN Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)cc1 ZINC000045356332 563192387 /nfs/dbraw/zinc/19/23/87/563192387.db2.gz SBDAEHAXBJTQRK-FQEVSTJZSA-N 0 0 455.511 3.180 1 30 JGEFRN COc1ccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000049054238 563200366 /nfs/dbraw/zinc/20/03/66/563200366.db2.gz DPAGDDFHNXCUKE-DEOSSOPVSA-N 0 0 471.508 3.121 1 30 JGEFRN Cc1cccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 ZINC000049067495 563200817 /nfs/dbraw/zinc/20/08/17/563200817.db2.gz WVWAVILEGGTKAP-XMMPIXPASA-N 0 0 455.509 3.421 1 30 JGEFRN CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@@H]1[C@](C)(O)C(=O)C(C)C(=O)[C@@]12C(=O)CC/C=C/C ZINC000049538476 563203017 /nfs/dbraw/zinc/20/30/17/563203017.db2.gz ZXWVVZIMJSPORF-QOXNXBNCSA-N 0 0 498.572 3.163 1 30 JGEFRN C[C@@]12CN(C(=O)c3ccccc3)C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000058506218 563206729 /nfs/dbraw/zinc/20/67/29/563206729.db2.gz AJRVMZYALQDOAT-OIBSYFMQSA-N 0 0 483.446 3.386 1 30 JGEFRN COc1ccc([P@](=O)(OCCc2ccccn2)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 ZINC000058537821 563206941 /nfs/dbraw/zinc/20/69/41/563206941.db2.gz TZNUGSCRBFBAFR-WYOOIXGGSA-N 0 0 467.462 3.100 1 30 JGEFRN C[C@@H]1C[C@@H]([C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C ZINC000118936995 571846167 /nfs/dbraw/zinc/84/61/67/571846167.db2.gz MLMDWCVFKUVZGH-QZDSRYKLSA-N 0 0 472.622 3.431 1 30 endogenous,in-man JGEFRN