smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCCOCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100035302 717141939 /nfs/dbraw/zinc/14/19/39/717141939.db2.gz JEDOWFKCTFSDKX-UHFFFAOYSA-O 0 0 452.637 6.324 10 30 JKEERN CCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000100043753 717142376 /nfs/dbraw/zinc/14/23/76/717142376.db2.gz WOWKCDPMCYGSCW-HSZRJFAPSA-O 0 0 468.636 5.559 10 30 JKEERN C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(C)=O)C4(C)C)C(C)C ZINC000096023784 290672386 /nfs/dbraw/zinc/67/23/86/290672386.db2.gz BYIMYSSYXBYIBJ-LLSUAUSMSA-N 0 0 482.793 8.986 10 30 biogenic JKEERN CSCCCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)S/C1=N/c1ccc(C(C)(C)C)cc1 ZINC000003309602 123274904 /nfs/dbraw/zinc/27/49/04/123274904.db2.gz YGSZHEUXAKNYAZ-SGXAETBLSA-N 0 0 483.659 6.558 10 30 JKEERN C=C(C)[C@H](O)[C@@H]1C[C@@H](C)C2=C3C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1 ZINC000299817652 291532436 /nfs/dbraw/zinc/53/24/36/291532436.db2.gz MRBFVJVQQIVGMY-CDJAXXMBSA-N 0 0 470.694 5.616 10 30 biogenic JKEERN O=c1c2c(ncn1/N=C/c1cccs1)sc(Sc1ccccc1[N+](=O)[O-])c2-c1ccccc1 ZINC000003218801 194241786 /nfs/dbraw/zinc/24/17/86/194241786.db2.gz IPNKXQNSEKJNAC-DHRITJCHSA-N 0 0 490.591 6.128 10 30 JKEERN C=CCn1c2nnc(S[C@@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)n2c2ccccc2c1=O ZINC000003290474 194266972 /nfs/dbraw/zinc/26/69/72/194266972.db2.gz KABVAEPELYQIBU-XMMPIXPASA-N 0 0 495.608 5.319 10 30 JKEERN C[C@H]1CC(N=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])CC(C)(C)C1 ZINC000012604897 195050173 /nfs/dbraw/zinc/05/01/73/195050173.db2.gz KDEVGRKDCVJUFA-WYOZQYPVSA-N 0 0 464.975 5.663 10 30 JKEERN Cc1ccc(C(=O)Oc2ccccc2/C=N/n2c(=O)c3ccccc3nc2-c2ccc(Cl)cc2)cc1 ZINC000012629405 195061775 /nfs/dbraw/zinc/06/17/75/195061775.db2.gz ONBWPQDMYOIMDX-FDAWAROLSA-N 0 0 493.950 6.127 10 30 JKEERN Cc1cccc(/N=C2\S[C@H](C)CN2C(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000012634620 195066170 /nfs/dbraw/zinc/06/61/70/195066170.db2.gz CCSCRQNUQFEHLC-BGQJIPHFSA-N 0 0 463.584 6.320 10 30 JKEERN CCN1C(=O)/C(=C\c2ccc(OC)c(CSc3nc(C(F)F)cc(C)c3C#N)c2)SC1=S ZINC000020608725 195182266 /nfs/dbraw/zinc/18/22/66/195182266.db2.gz VQASAERKXUVWFI-GIJQJNRQSA-N 0 0 491.610 5.721 10 30 JKEERN CCOc1ccc(CCNC(C)=C/N=C2/N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1OCC ZINC000058976312 195386709 /nfs/dbraw/zinc/38/67/09/195386709.db2.gz AHCNLMNGYMNOHQ-PFONDFGASA-N 0 0 493.460 6.355 10 30 JKEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)Nc2ccccc2S3)nc1 ZINC000059347549 195397874 /nfs/dbraw/zinc/39/78/74/195397874.db2.gz SZKKLYYYNCCNJR-QQXSKIMKSA-N 0 0 467.620 5.156 10 30 JKEERN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000059925130 195413809 /nfs/dbraw/zinc/41/38/09/195413809.db2.gz WOCRESGZIIHQQL-OKCVXOCRSA-N 0 0 469.589 6.311 10 30 JKEERN CC(=O)/C(=N/Nc1cccc(Cl)c1C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000102659860 130233848 /nfs/dbraw/zinc/23/38/48/130233848.db2.gz LHJUWCSCHQBVLA-NFFVHWSESA-N 0 0 461.978 6.003 10 30 JKEERN Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4c(C)cccc4C)N(c4ccccc4)C3=O)o2)cc1Cl ZINC000102876668 130349377 /nfs/dbraw/zinc/34/93/77/130349377.db2.gz CBJFPYVQDNTCTD-BKMCGOQMSA-N 0 0 499.035 8.334 10 30 JKEERN CCOC(=O)[C@@H](/N=C1/C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)[C@H](O)CCCCCCCCCCCC(C)C ZINC000103570112 130645386 /nfs/dbraw/zinc/64/53/86/130645386.db2.gz LDUSWUDQCQIEEW-FXBVIBICSA-N 0 0 479.746 6.484 10 30 in-vitro JKEERN O=C(Nc1ccccc1)c1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000103700740 130654387 /nfs/dbraw/zinc/65/43/87/130654387.db2.gz NKLOFLIGCVULDF-WPWMEQJKSA-N 0 0 490.585 5.375 10 30 JKEERN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)/C=C/c1ccccc1 ZINC000016506405 518752738 /nfs/dbraw/zinc/75/27/38/518752738.db2.gz ZDQLZMUKGPKFNL-MJZVOSTQSA-N 0 0 460.574 5.089 10 30 JKEERN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)c1ccc(C)cc1 ZINC000036121801 518754265 /nfs/dbraw/zinc/75/42/65/518754265.db2.gz MTAIDIVFCINWNL-XMMPIXPASA-N 0 0 478.589 5.029 10 30 JKEERN CC(=O)C1=C(C)Nc2sc(C(=O)c3cc(Cl)ccc3Cl)c(N)c2[C@H]1c1ccccc1 ZINC000020568906 519368128 /nfs/dbraw/zinc/36/81/28/519368128.db2.gz ZKAYYROSXNFHQX-SFHVURJKSA-N 0 0 457.382 6.289 10 30 JKEERN CCOC(=O)/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)N(Cc1ccccc1)Cc1ccccc1 ZINC000033656164 520395026 /nfs/dbraw/zinc/39/50/26/520395026.db2.gz NJEWVCDUQUQJHK-SXBRIOAWSA-N 0 0 489.925 6.350 10 30 JKEERN CCCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(Cl)cc3Cl)NC2=O)cc1OCC ZINC000013914550 520847104 /nfs/dbraw/zinc/84/71/04/520847104.db2.gz RNUHGUWZRYBLKH-YBFXNURJSA-N 0 0 499.847 7.116 10 30 JKEERN CCOc1ccc(/N=C2/S/C(=C/c3cc(Br)cc(Cl)c3OC)C(=O)N2CC)cc1 ZINC000033349457 520858052 /nfs/dbraw/zinc/85/80/52/520858052.db2.gz MDOCVRVBWHIDGK-JTNUTMTLSA-N 0 0 495.826 6.134 10 30 JKEERN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 ZINC000033490132 520860448 /nfs/dbraw/zinc/86/04/48/520860448.db2.gz JVWYYHXDAJCGPH-YUMHPJSZSA-N 0 0 492.604 6.160 10 30 JKEERN CCCC1N=NC(=S)N1N=Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000033346086 521567642 /nfs/dbraw/zinc/56/76/42/521567642.db2.gz VWISQUXVMQHGST-KSEXSDGBSA-N 0 0 451.379 5.296 10 30 JKEERN CCCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000033293851 521698452 /nfs/dbraw/zinc/69/84/52/521698452.db2.gz QITKQHBDWNNRRZ-KWZOLKRCSA-N 0 0 456.564 5.125 10 30 JKEERN COC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(OC)cc4)N(C)C3=O)c2C)cc1 ZINC000033294056 521931570 /nfs/dbraw/zinc/93/15/70/521931570.db2.gz HSLIWNANISNLEU-CMNMZUORSA-N 0 0 475.570 5.123 10 30 JKEERN COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000033293866 521938593 /nfs/dbraw/zinc/93/85/93/521938593.db2.gz HFYQSBYYCBNFJD-OPCKZTLVSA-N 0 0 450.541 5.451 10 30 JKEERN COC(=O)c1ccc(/N=C2/S/C(=C/c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 ZINC000002167436 521939810 /nfs/dbraw/zinc/93/98/10/521939810.db2.gz GIFVZEMKDWOJTN-CMNMZUORSA-N 0 0 459.571 5.423 10 30 JKEERN COC(=O)c1ccc(/N=C2/S/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cc1 ZINC000002167421 521941026 /nfs/dbraw/zinc/94/10/26/521941026.db2.gz YNDMBEHFFAHRGL-BVHOLXRCSA-N 0 0 490.541 5.023 10 30 JKEERN COc1cc(/C=C2\S/C(=N\c3cccc4ccccc43)NC2=O)cc(Br)c1O ZINC000033397513 521971917 /nfs/dbraw/zinc/97/19/17/521971917.db2.gz UWJCTPGGTDSRCA-WQRHYEAKSA-N 0 0 455.333 5.208 10 30 JKEERN COCN1C(=O)/C(=C\c2cc(Cl)c(OC(C)C)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000009262809 522158078 /nfs/dbraw/zinc/15/80/78/522158078.db2.gz RMRGVCHGKOMHAC-RDQSSUSYSA-N 0 0 476.982 5.352 10 30 JKEERN COc1cc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000018197571 522938842 /nfs/dbraw/zinc/93/88/42/522938842.db2.gz SWLASURCSBGGDK-ODCWNRFASA-N 0 0 463.555 5.438 10 30 JKEERN CC[C@H]1CS/C(=N/c2ccc(Cl)c(Cl)c2)N1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000009487250 523354526 /nfs/dbraw/zinc/35/45/26/523354526.db2.gz NREPKROTHSGASH-QMXTYCMNSA-N 0 0 477.417 5.145 10 30 JKEERN CN(Cc1ccco1)C(=O)Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c1 ZINC000037600876 523427932 /nfs/dbraw/zinc/42/79/32/523427932.db2.gz WSDVPZMJQQSEKY-UHFFFAOYSA-N 0 0 463.537 5.199 10 30 JKEERN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1C ZINC000006195528 524006988 /nfs/dbraw/zinc/00/69/88/524006988.db2.gz AVDLOPJYHSRXKS-NSBPXKJOSA-N 0 0 462.549 5.237 10 30 JKEERN Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)c1 ZINC000033497114 524155757 /nfs/dbraw/zinc/15/57/57/524155757.db2.gz CCSCRQNUQFEHLC-QXXHGPKRSA-N 0 0 463.584 6.320 10 30 JKEERN Cc1ccccc1COc1ccccc1[C@H](CC(=O)c1ccc(Br)cc1)C(C#N)C#N ZINC000020418655 525177127 /nfs/dbraw/zinc/17/71/27/525177127.db2.gz HDSXHTSBGNRIQT-XMMPIXPASA-N 0 0 473.370 6.356 10 30 JKEERN Fc1cccc(Cl)c1/C=N/n1cnn2c(SCc3ccc(Cl)cc3Cl)nnc12 ZINC000020428896 526389277 /nfs/dbraw/zinc/38/92/77/526389277.db2.gz HMQQTWAWOONHGP-QPJQQBGISA-N 0 0 455.733 5.200 10 30 JKEERN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Br)s1 ZINC000003878394 526430507 /nfs/dbraw/zinc/43/05/07/526430507.db2.gz WUFVSQQGAYLGOP-PUHATCMVSA-N 0 0 486.394 5.795 10 30 JKEERN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Br)s1 ZINC000003878395 526430941 /nfs/dbraw/zinc/43/09/41/526430941.db2.gz WUFVSQQGAYLGOP-AKIFATBCSA-N 0 0 486.394 5.795 10 30 JKEERN N#Cc1ccccc1COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc1 ZINC000020508830 526736491 /nfs/dbraw/zinc/73/64/91/526736491.db2.gz GMQWGVMVAFDGSK-FWJYUGCASA-N 0 0 479.605 6.684 10 30 JKEERN Clc1ccc([N-][NH+]=Cc2cccc(C=NNc3ccc(Cl)c(Cl)c3)c2)cc1Cl ZINC000012311640 526954903 /nfs/dbraw/zinc/95/49/03/526954903.db2.gz QHDQMJCHFPIAGY-KOZSXFMUSA-N 0 0 452.172 7.192 10 30 JKEERN O=C1[C@@H](Cc2ccc(Cl)cc2)S/C(=N\N=C\c2ccc(Cl)cc2)N1Cc1ccco1 ZINC000011990664 527102934 /nfs/dbraw/zinc/10/29/34/527102934.db2.gz GINICFLKRVNSMD-AHYCLHFZSA-N 0 0 458.370 5.663 10 30 JKEERN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc13)[C@@H]1C=C[C@H]2CC1 ZINC000014605378 527110455 /nfs/dbraw/zinc/11/04/55/527110455.db2.gz FTHLIWXSBSTDGT-TZNMYICNSA-N 0 0 478.379 5.528 10 30 JKEERN O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C=C1Sc1nc2ccccc2s1 ZINC000009030597 527127087 /nfs/dbraw/zinc/12/70/87/527127087.db2.gz JJZLBKDHUKDHNA-LGUFXXKBSA-N 0 0 497.022 6.000 10 30 JKEERN O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2ccccc2)cc1/N=C/c1ccccc1Br ZINC000009120613 527262105 /nfs/dbraw/zinc/26/21/05/527262105.db2.gz DUQUESQSKKYYMQ-AFUMVMLFSA-N 0 0 490.317 5.546 10 30 JKEERN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NC1C[C@H](c2ccccc2)Oc2ccccc21 ZINC000033040389 527327648 /nfs/dbraw/zinc/32/76/48/527327648.db2.gz OMUSSILTNXUGQN-WWAUWJAYSA-N 0 0 472.379 5.862 10 30 JKEERN O=C(/C=C\c1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1)c1ccc(C(F)(F)F)cc1 ZINC000033376763 527653962 /nfs/dbraw/zinc/65/39/62/527653962.db2.gz MIGYZEARHCIGAL-ALCCZGGFSA-N 0 0 479.203 8.187 10 30 JKEERN O=C(C=Cc1ccc(Cl)cc1)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000033380896 527654934 /nfs/dbraw/zinc/65/49/34/527654934.db2.gz UOMQZDNFNDKGBD-JYRVWZFOSA-N 0 0 474.944 6.244 10 30 JKEERN CCCCCCCCCCC[C@@H]1C[C@H](OC(=O)[C@@H](CC(C)C)NC=O)[C@H](CCCCCC)C(=O)O1 ZINC000103644414 534983548 /nfs/dbraw/zinc/98/35/48/534983548.db2.gz IYWNIYFHQZQPBP-RAVGUYNFSA-N 0 0 495.745 6.882 10 30 JKEERN CCNc1ccc2c(c1)Oc1cc(N(CC)CC)ccc1[C@@]2(C#N)c1ccccc1C(=O)OCC ZINC000096347849 535526261 /nfs/dbraw/zinc/52/62/61/535526261.db2.gz IBXOXHJVLGIJDV-LJAQVGFWSA-N 0 0 469.585 6.105 10 30 JKEERN Cc1c(C)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(NC(=O)c2ccc(Cl)cc2)c1C#N ZINC000002148111 554067622 /nfs/dbraw/zinc/06/76/22/554067622.db2.gz CETWSIGLQYGSNP-UHFFFAOYSA-N 0 0 499.842 6.968 10 30 JKEERN C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]1C2 ZINC000256458750 574422621 /nfs/dbraw/zinc/42/26/21/574422621.db2.gz SSHDNSCEQSPWIM-GCGIIXIXSA-N 0 0 468.678 5.863 10 30 endogenous,in-man JKEERN C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]1C2 ZINC000256458757 574422626 /nfs/dbraw/zinc/42/26/26/574422626.db2.gz SSHDNSCEQSPWIM-HLBICIJPSA-N 0 0 468.678 5.863 10 30 endogenous,in-man JKEERN O=C(CSc1nc2ccccc2[nH]1)c1ccc(OC(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000005350910 554488965 /nfs/dbraw/zinc/48/89/65/554488965.db2.gz YQKARNJUAXIFQB-UHFFFAOYSA-N 0 0 452.351 5.707 10 30 JKEERN Cc1cc(/N=C/c2cc(Br)ccc2O)ccc1/N=C/c1cc(Br)ccc1O ZINC000008426965 554582263 /nfs/dbraw/zinc/58/22/63/554582263.db2.gz NNLCCQSMEVMOAF-DHSUVYDUSA-N 0 0 488.179 6.432 10 30 JKEERN CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N/c1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000008771113 554670975 /nfs/dbraw/zinc/67/09/75/554670975.db2.gz ZXYRATBAPQJRSI-GKPLWNPISA-N 0 0 493.632 7.333 10 30 JKEERN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cc(Cl)ccc3O)nc(Nc3ccccc3)n2)cc1 ZINC000008872701 554769255 /nfs/dbraw/zinc/76/92/55/554769255.db2.gz AKVUPNMLRMKUHX-ZMOGYAJESA-N 0 0 476.884 5.072 10 30 JKEERN COc1cc(CNC(C)=C/N=C2/N=C(Nc3ccc(Cl)cc3Cl)S2)cc(OC)c1OC ZINC000020157326 555676230 /nfs/dbraw/zinc/67/62/30/555676230.db2.gz IGQJQEKSQZXTNR-ZRDIBKRKSA-N 0 0 481.405 5.541 10 30 JKEERN COc1cc(CNC(C)=C/N=C2/N=C(Nc3cc(Cl)ccc3Cl)S2)cc(OC)c1OC ZINC000020157323 555676255 /nfs/dbraw/zinc/67/62/55/555676255.db2.gz ZCLXRIDAWJSUEV-ZRDIBKRKSA-N 0 0 481.405 5.541 10 30 JKEERN N#Cc1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000020457246 555791175 /nfs/dbraw/zinc/79/11/75/555791175.db2.gz WFVLUNZRLBCQPD-UHFFFAOYSA-N 0 0 478.961 5.791 10 30 JKEERN CCCCSc1ccc(/N=C2\c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000016639421 556149679 /nfs/dbraw/zinc/14/96/79/556149679.db2.gz GGAQTDOVOBYJDA-SJCQXOIGSA-N 0 0 484.669 5.826 10 30 JKEERN CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O ZINC000017653605 556263170 /nfs/dbraw/zinc/26/31/70/556263170.db2.gz AHLBNYSZXLDEJQ-FICKONGGSA-N 0 0 495.745 6.882 10 30 in-vitro JKEERN C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 ZINC000026832348 556264080 /nfs/dbraw/zinc/26/40/80/556264080.db2.gz FRARORPBMYOKKW-DNRQRXMOSA-N 0 0 456.711 6.869 10 30 biogenic JKEERN C(=N\c1ccccc1-c1ccccc1/N=C\c1cccc2cccnc12)\c1cccc2cccnc12 ZINC000017729674 556265164 /nfs/dbraw/zinc/26/51/64/556265164.db2.gz WKHXSDPSCCWBNL-XEMPJQOTSA-N 0 0 462.556 7.951 10 30 JKEERN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@@H]3[S@@](C)=O)n2)cc1 ZINC000027551332 556296554 /nfs/dbraw/zinc/29/65/54/556296554.db2.gz LLOOMMQHBIFCCR-CDLSOSGVSA-N 0 0 492.666 5.440 10 30 JKEERN CCC(=O)Nc1cc(N(CC)CC)ccc1/N=N/c1c(Br)cc([N+](=O)[O-])cc1C#N ZINC000031302646 556395566 /nfs/dbraw/zinc/39/55/66/556395566.db2.gz IGUCIQQRHZUQKG-OCOZRVBESA-N 0 0 473.331 5.839 10 30 JKEERN COc1ccc([C@@H]2O[C@H]2C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 ZINC000032106132 556417771 /nfs/dbraw/zinc/41/77/71/556417771.db2.gz PLPUGRMVPAHJFO-ZEQRLZLVSA-N 0 0 476.326 5.289 10 30 JKEERN COc1ccc([C@H]2O[C@H]2C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 ZINC000032106135 556417822 /nfs/dbraw/zinc/41/78/22/556417822.db2.gz PLPUGRMVPAHJFO-RPWUZVMVSA-N 0 0 476.326 5.289 10 30 JKEERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000026266425 563024887 /nfs/dbraw/zinc/02/48/87/563024887.db2.gz DMRIADVFXVXWLL-OLZFZNDLSA-N 0 0 463.544 8.320 10 30 JKEERN CCc1cc([C@](C#CC2CC2)(OCc2ccc(Cl)cc2Cl)C(F)(F)F)c(=O)[nH]c1C ZINC000026845195 563037064 /nfs/dbraw/zinc/03/70/64/563037064.db2.gz JBBXZKWCOSKLNX-NRFANRHFSA-N 0 0 458.307 5.940 10 30 JKEERN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)COCc4cccc(C(C)(C)O)c4)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000033990650 563111531 /nfs/dbraw/zinc/11/15/31/563111531.db2.gz CFIFSLBCJAXYTC-NEOMXCKFSA-N 0 0 494.716 6.208 10 30 in-man JKEERN CCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)c1ccc(CCCCCCC)cc1 ZINC000044031923 563171565 /nfs/dbraw/zinc/17/15/65/563171565.db2.gz VBAMJVUKXOBWPR-NSOVKSMOSA-N 0 0 461.731 6.962 10 30 JKEERN N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)C1=O ZINC000034734348 569653610 /nfs/dbraw/zinc/65/36/10/569653610.db2.gz TZCCSXXUELHIFB-UHFFFAOYSA-N 0 0 478.474 5.662 10 30 JKEERN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)c1ccccc1)NC(=O)CCC ZINC000077272415 569705280 /nfs/dbraw/zinc/70/52/80/569705280.db2.gz POSUHNBYCFUIHP-QGPHGFKSSA-N 0 0 473.698 6.747 10 30 in-vitro JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(OC)c(Br)c3)c(C)c2s1 ZINC000078400579 569706151 /nfs/dbraw/zinc/70/61/51/569706151.db2.gz QYKQDSDALBHBHP-BRJLIKDPSA-N 0 0 475.412 6.134 10 30 JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(C)cc3Cl)c(C)c2s1 ZINC000078400657 569706169 /nfs/dbraw/zinc/70/61/69/569706169.db2.gz PQFMLHPLZFDJKT-JFLMPSFJSA-N 0 0 459.015 6.399 10 30 JKEERN CCCCCCCCCCCCOC(=O)C[C@H](S)C(=O)OCCCCCCCCCCCC ZINC000095876216 569729294 /nfs/dbraw/zinc/72/92/94/569729294.db2.gz CMMCURXIPYQGBX-SANMLTNESA-N 0 0 486.803 8.603 10 30 JKEERN CCCCCCCCCCCCOC(=O)C[C@@H](S)C(=O)OCCCCCCCCCCCC ZINC000095876217 569729323 /nfs/dbraw/zinc/72/93/23/569729323.db2.gz CMMCURXIPYQGBX-AREMUKBSSA-N 0 0 486.803 8.603 10 30 JKEERN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000098052550 569750076 /nfs/dbraw/zinc/75/00/76/569750076.db2.gz JFACETXYABVHFD-CRWSXXAXSA-N 0 0 464.646 6.786 10 30 in-vitro JKEERN CCCCCCCCCCCC[C@H](CC(Cl)(Cl)C(=O)c1ccccc1)Oc1ccccc1 ZINC000100049395 569751899 /nfs/dbraw/zinc/75/18/99/569751899.db2.gz BJBICRAWROCYGL-AREMUKBSSA-N 0 0 477.516 9.192 10 30 JKEERN CCCCOc1ccc(/C=C2/S/C(=N/c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC ZINC000100177786 569754857 /nfs/dbraw/zinc/75/48/57/569754857.db2.gz JCGCQQAUIGJAGH-OZLPRIQYSA-N 0 0 482.621 6.950 10 30 JKEERN CCN(CC)c1ccc(/C=C2/S/C(=N/c3ccccc3F)N(C3CCCCC3)C2=O)c(OC)c1 ZINC000100188363 569754950 /nfs/dbraw/zinc/75/49/50/569754950.db2.gz ZEKPKJNKCBZWTK-BDXOCSITSA-N 0 0 481.637 6.617 10 30 JKEERN C=CCOC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)C[C@H]1c1ccccc1C(F)(F)F ZINC000037576251 569796104 /nfs/dbraw/zinc/79/61/04/569796104.db2.gz FMODFUOSOVJLIY-IBGZPJMESA-N 0 0 465.418 5.503 10 30 JKEERN O=C(Nc1ccccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103534670 569835865 /nfs/dbraw/zinc/83/58/65/569835865.db2.gz NZIMAQXLUOZFJJ-UHFFFAOYSA-N 0 0 455.170 5.070 10 30 JKEERN CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103542785 569836073 /nfs/dbraw/zinc/83/60/73/569836073.db2.gz GSJWJSWCZTZTMK-UHFFFAOYSA-N 0 0 474.135 5.262 10 30 JKEERN CC1(C)CC(=O)C(=CNc2ccc(Cc3ccc(NC=C4C(=O)CC(C)(C)CC4=O)cc3)cc2)C(=O)C1 ZINC000103560202 569836225 /nfs/dbraw/zinc/83/62/25/569836225.db2.gz JURYZEJIAXBNST-UHFFFAOYSA-N 0 0 498.623 5.785 10 30 JKEERN Fc1ccc(N2C(=S)C3(CCCCC3)[C@@H]([NH+]3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000103580524 569836397 /nfs/dbraw/zinc/83/63/97/569836397.db2.gz DDHLLUXHRFIKMH-JOMOUVOVSA-N 0 0 493.736 7.145 10 30 JKEERN O=[N+]([O-])c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000103596385 569836568 /nfs/dbraw/zinc/83/65/68/569836568.db2.gz DPQMVNVKSRIAQK-UHFFFAOYSA-N 0 0 453.179 5.415 10 30 JKEERN Fc1cccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)c1 ZINC000103616027 569836703 /nfs/dbraw/zinc/83/67/03/569836703.db2.gz DDPYGIGKMNWGIU-UHFFFAOYSA-N 0 0 450.248 5.688 10 30 JKEERN CCCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000103881892 569838771 /nfs/dbraw/zinc/83/87/71/569838771.db2.gz GRYYESVEYGGUEN-CDRRBFTGSA-N 0 0 464.614 5.065 10 30 JKEERN C=Cc1ccc(NC(=O)[C@](F)(N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)C(F)(F)F)cc1 ZINC000106870163 569855831 /nfs/dbraw/zinc/85/58/31/569855831.db2.gz IXOGNAWKXZOCMH-JTQLQIEISA-N 0 0 476.217 5.200 10 30 JKEERN CCCCCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000109417449 569860548 /nfs/dbraw/zinc/86/05/48/569860548.db2.gz YWSYTVQWWWZJRU-JEJIBYOVSA-N 0 0 492.668 5.845 10 30 JKEERN O=C1c2ccccc2C(=O)C2=C3C=CC4=CC5=C(C(=O)c6ccccc6C5=O)C5=CC=C(C=C12)[C@@H]3[C@H]45 ZINC000198754475 569873934 /nfs/dbraw/zinc/87/39/34/569873934.db2.gz HWVKHBJZNWDLMU-WMPKNSHKSA-N 0 0 464.476 5.287 10 30 JKEERN CC1(C)SC(=S)N(N=Cc2ccco2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000252622991 570087714 /nfs/dbraw/zinc/08/77/14/570087714.db2.gz OHKLIOWMGRBWJC-CQSZACIVSA-N 0 0 459.380 5.282 10 30 JKEERN O=C1/C(=C\c2cccc(Oc3ccccc3)c2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252629461 570089158 /nfs/dbraw/zinc/08/91/58/570089158.db2.gz UGIKGIFEJWMXLE-OFGWUVNBSA-N 0 0 452.535 6.876 10 30 JKEERN CC(C)(C)[C@H]1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000253495610 570100084 /nfs/dbraw/zinc/10/00/84/570100084.db2.gz KMSRZQWUGNAALE-ICUWXCOMSA-N 0 0 488.263 7.704 10 30 JKEERN O=[N+]([O-])c1ccc(N=NC2=C(Cc3cccc4ccccc43)CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000254492927 570105867 /nfs/dbraw/zinc/10/58/67/570105867.db2.gz NKTZDNMXXDMMGF-VOEGGJOVSA-N 0 0 464.481 6.502 10 30 JKEERN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000255259155 570106432 /nfs/dbraw/zinc/10/64/32/570106432.db2.gz PHMKDBZGQWXPAZ-MZFJGDBOSA-N 0 0 458.727 5.970 10 30 JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@H]3CC[C@@H]2C1 ZINC000261493196 570170247 /nfs/dbraw/zinc/17/02/47/570170247.db2.gz CZWQTXLSOGRWOU-WWHYNBQGSA-N 0 0 470.650 5.464 10 30 JKEERN CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790529 571744359 /nfs/dbraw/zinc/74/43/59/571744359.db2.gz SVJLJQBGUITFLI-RUZDIDTESA-O 0 0 456.732 7.121 10 30 endogenous,in-man JKEERN CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000113367153 717149035 /nfs/dbraw/zinc/14/90/35/717149035.db2.gz OAHJYVHIPQHKQG-QHCPKHFHSA-O 0 0 496.646 5.212 10 30 JKEERN CCCCCCCCCCCCCCCCOC[C@@H](C)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100035362 717141866 /nfs/dbraw/zinc/14/18/66/717141866.db2.gz WZGROTBWUYUNAI-XMMPIXPASA-O 0 0 466.664 6.713 10 30 JKEERN CCCCCCCCCCCCCCCCO[C@H](COC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100035238 717142021 /nfs/dbraw/zinc/14/20/21/717142021.db2.gz XZNYGPGGDKOPIH-RUZDIDTESA-O 0 0 496.690 6.339 10 30 JKEERN C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000095910574 290711537 /nfs/dbraw/zinc/71/15/37/290711537.db2.gz UMTABACRBSGXGK-ZAVAKTSASA-N 0 0 458.727 6.517 10 30 biogenic JKEERN C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000299817391 291532478 /nfs/dbraw/zinc/53/24/78/291532478.db2.gz AMYYCORMRINIHJ-UULMTCALSA-N 0 0 484.765 7.877 10 30 biogenic JKEERN FC(F)(F)Oc1ccc(/N=C/c2ccc(/C=N/c3ccc(OC(F)(F)F)cc3)cc2)cc1 ZINC000002891343 194167832 /nfs/dbraw/zinc/16/78/32/194167832.db2.gz KBUGQCXVKRSMMG-HZUVFDMRSA-N 0 0 452.354 6.985 10 30 JKEERN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)c1C#N ZINC000003011522 194205011 /nfs/dbraw/zinc/20/50/11/194205011.db2.gz VYZCUFCJDRSOTE-WMZOPIPTSA-N 0 0 493.942 6.253 10 30 JKEERN O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2/N=C/c2ccc3c(c2)OCCO3)cc1 ZINC000012661026 195080919 /nfs/dbraw/zinc/08/09/19/195080919.db2.gz XNPDXLVMXNACAT-UQSUQEKASA-N 0 0 476.489 5.150 10 30 JKEERN N#Cc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 ZINC000021298102 195293350 /nfs/dbraw/zinc/29/33/50/195293350.db2.gz DOZWJURDBWSWCZ-UHFFFAOYSA-N 0 0 463.445 5.216 10 30 JKEERN CCc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)c2C)cc1 ZINC000059396104 195398479 /nfs/dbraw/zinc/39/84/79/195398479.db2.gz UWTZEONMLBNEPQ-KVFPXDIISA-N 0 0 473.598 5.677 10 30 JKEERN CCOc1ccc(/N=C2/S/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N2CC)cc1 ZINC000059392987 195398651 /nfs/dbraw/zinc/39/86/51/195398651.db2.gz CWPDXKHJRLYJIK-PHSRYYMBSA-N 0 0 490.585 6.025 10 30 JKEERN NC(=S)NN=C(CCc1ccc(Br)s1)CCc1ccc(Br)s1 ZINC000095935682 129941679 /nfs/dbraw/zinc/94/16/79/129941679.db2.gz NGIBIAWDZDIESY-UHFFFAOYSA-N 0 0 481.304 5.089 10 30 JKEERN CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@H]21 ZINC000096023614 129953631 /nfs/dbraw/zinc/95/36/31/129953631.db2.gz VNOKAWVKCFUZGK-PLTMNBINSA-N 0 0 456.711 6.319 10 30 biogenic JKEERN O=C(CSc1nc2ccc(/N=C\c3ccc(F)cc3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000102867843 130340632 /nfs/dbraw/zinc/34/06/32/130340632.db2.gz DVYHLVYEWUXONN-MSXFZWOLSA-N 0 0 466.519 5.825 10 30 JKEERN C(=N/c1ccc(-c2nc(-c3ccc(/N=C\c4ccccn4)cc3)nc3ccccc32)cc1)\c1ccccn1 ZINC000008386778 518379420 /nfs/dbraw/zinc/37/94/20/518379420.db2.gz KNMWHZHTFHKFFX-TXMXIHFUSA-N 0 0 490.570 7.255 10 30 JKEERN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000036019109 518594176 /nfs/dbraw/zinc/59/41/76/518594176.db2.gz ZOQGEIWQMCWZFO-BDTNDASRSA-N 0 0 478.365 5.730 10 30 JKEERN C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000033833898 518665314 /nfs/dbraw/zinc/66/53/14/518665314.db2.gz SFEUTIOWNUGQMZ-PZQWGDNYSA-N 0 0 468.766 8.596 10 30 JKEERN C=CC(C)(C)c1[nH]c2c(cc(CC=C(C)C)cc2CC=C(C)C)c1C[C@@H]1NC(=O)[C@@H](C)NC1=O ZINC000015149225 518682203 /nfs/dbraw/zinc/68/22/03/518682203.db2.gz DIKMWTRJIZQJMY-DVECYGJZSA-N 0 0 461.650 5.195 10 30 JKEERN C=CCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)[C@@H]1C[C@@H]2c3ccccc3C(=O)N2[C@@H](/C=C/C)C1 ZINC000023329235 518737212 /nfs/dbraw/zinc/73/72/12/518737212.db2.gz LCDYSVLRZGDBRK-KYTKWMMYSA-N 0 0 476.445 5.315 10 30 JKEERN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)c1ccc(C)cc1 ZINC000036121800 518749530 /nfs/dbraw/zinc/74/95/30/518749530.db2.gz MTAIDIVFCINWNL-DEOSSOPVSA-N 0 0 478.589 5.029 10 30 JKEERN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)Nc1ccc(C)cc1 ZINC000036122763 518751237 /nfs/dbraw/zinc/75/12/37/518751237.db2.gz WTFXQCWSENXLRB-DEOSSOPVSA-N 0 0 475.614 5.281 10 30 JKEERN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N/c1ccc(C)c(C)c1 ZINC000001416232 518846103 /nfs/dbraw/zinc/84/61/03/518846103.db2.gz HPOQTWRKSTXAKN-IWZUTMLHSA-N 0 0 462.402 5.757 10 30 JKEERN C=CCOc1c(Br)cc([C@@H]2Nc3ccc(C(=O)OC)cc3[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1OC ZINC000085347861 519003374 /nfs/dbraw/zinc/00/33/74/519003374.db2.gz IFIMBEYUERJMNH-ZVMSEOFRSA-N 0 0 498.417 6.106 10 30 JKEERN CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COC(=O)C(C)(C)C)NC(=O)OC(C)(C)C ZINC000072399490 519986987 /nfs/dbraw/zinc/98/69/87/519986987.db2.gz FNDFSKJECZVDNY-MBWHONKMSA-N 0 0 483.734 7.087 10 30 in-vitro JKEERN CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043598098 520006297 /nfs/dbraw/zinc/00/62/97/520006297.db2.gz BNPIZQMQRQGCAL-BJKOFHAPSA-O 0 0 480.647 6.049 10 30 JKEERN CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000044005008 520017028 /nfs/dbraw/zinc/01/70/28/520017028.db2.gz AHLBNYSZXLDEJQ-YIPNQBBMSA-N 0 0 495.745 6.882 10 30 in-vitro JKEERN CCC(N=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccccc1 ZINC000033385383 520179671 /nfs/dbraw/zinc/17/96/71/520179671.db2.gz JZEGNOVEHOMBIJ-FCDQGJHFSA-N 0 0 458.927 5.275 10 30 JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c(C)c2s1 ZINC000078400667 520183123 /nfs/dbraw/zinc/18/31/23/520183123.db2.gz KZCJGDDEZXEUBJ-FTQFDPMJSA-N 0 0 479.433 6.824 10 30 JKEERN CCOc1cc(/C=C2\CC/C(=C/c3ccc(OC(F)F)c(OCC)c3)C2=O)ccc1OC(F)F ZINC000035678355 520628747 /nfs/dbraw/zinc/62/87/47/520628747.db2.gz NQFLXQCQKWVXFH-MJZABRMRSA-N 0 0 480.454 6.517 10 30 JKEERN CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1C#N ZINC000004471287 520630774 /nfs/dbraw/zinc/63/07/74/520630774.db2.gz KSRJZRSJNVZUOA-MYYYXRDXSA-N 0 0 485.565 5.436 10 30 JKEERN CCOc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccccc1 ZINC000033958284 520641817 /nfs/dbraw/zinc/64/18/17/520641817.db2.gz UZJHNVGPLUUJDB-QFDQHJFZSA-N 0 0 486.387 6.686 10 30 JKEERN CCOc1cc(/C=N/OC(=O)c2ccccc2Br)ccc1OCc1ccccc1C ZINC000020176032 520645207 /nfs/dbraw/zinc/64/52/07/520645207.db2.gz YRNBWMGQRFLDGY-CVKSISIWSA-N 0 0 468.347 5.926 10 30 JKEERN CCN(CC)c1ccc(/C=C2/S/C(=N/c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000033348304 520879365 /nfs/dbraw/zinc/87/93/65/520879365.db2.gz AIWVSGHQBSPAEQ-JMENAVADSA-N 0 0 455.627 6.958 10 30 JKEERN CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] ZINC000009561893 521038445 /nfs/dbraw/zinc/03/84/45/521038445.db2.gz VRHBSZBHUBGMLI-OKSAISPNSA-N 0 0 468.579 5.361 10 30 JKEERN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000012311835 521109440 /nfs/dbraw/zinc/10/94/40/521109440.db2.gz ZOJMSRGGPBFXDP-XQTMCRIDSA-N 0 0 499.942 5.738 10 30 JKEERN CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000033349596 521517707 /nfs/dbraw/zinc/51/77/07/521517707.db2.gz DTHWQDQRXWAUFX-JEJOEQLISA-N 0 0 488.609 6.215 10 30 JKEERN CCCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OCC)cc1 ZINC000033293794 521698829 /nfs/dbraw/zinc/69/88/29/521698829.db2.gz RWIRDKNBDBCARE-AOUVVKEYSA-N 0 0 476.558 5.798 10 30 JKEERN CCN1c2ccccc2C=C/C1=C\C=C1/CCC/C(=C\C=C2/C=Cc3ccccc3N2CC)C1=O ZINC000036294035 521730977 /nfs/dbraw/zinc/73/09/77/521730977.db2.gz KLXRNHZEECPZDR-USKVPECUSA-N 0 0 460.621 7.467 10 30 JKEERN COC(=O)c1ccc(/N=C2/S/C(=C/c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=O)N2C)cc1 ZINC000001012370 521939140 /nfs/dbraw/zinc/93/91/40/521939140.db2.gz KXUHACMNSKSMFE-CMNMZUORSA-N 0 0 475.570 5.123 10 30 JKEERN COc1cc(/C=C2\S/C(=N\c3cccc(SC)c3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000034897930 521969491 /nfs/dbraw/zinc/96/94/91/521969491.db2.gz BSUCMSYGDPCTFP-PNTLFUMMSA-N 0 0 476.623 6.230 10 30 JKEERN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000035880869 524011875 /nfs/dbraw/zinc/01/18/75/524011875.db2.gz HFOZJSCLBUTFCX-NLVUKCNFSA-N 0 0 494.628 5.877 10 30 biogenic JKEERN Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000012040693 525643540 /nfs/dbraw/zinc/64/35/40/525643540.db2.gz LXCZWTIKNSPZSZ-ZZIIXHQDSA-N 0 0 475.635 6.343 10 30 JKEERN N#Cc1c(NC(=O)/C=C/c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)sc2c1CCC2 ZINC000020457180 526528376 /nfs/dbraw/zinc/52/83/76/526528376.db2.gz BTQSSSVZYIRQPG-BQYQJAHWSA-N 0 0 476.470 5.369 10 30 JKEERN O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)CCC/C1=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000033347286 526939792 /nfs/dbraw/zinc/93/97/92/526939792.db2.gz LERAUHWLHDMHNX-ARHRGINZSA-N 0 0 475.371 8.733 10 30 JKEERN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C31CC1 ZINC000015231201 527119563 /nfs/dbraw/zinc/11/95/63/527119563.db2.gz YOOAFJXUWGCWJM-FMPFRHDISA-N 0 0 460.839 5.150 10 30 JKEERN O=S(=O)(N/N=C/c1cc(OCc2ccc(F)cc2)ccc1Br)c1ccc(Cl)cc1 ZINC000020457915 527203492 /nfs/dbraw/zinc/20/34/92/527203492.db2.gz QCQQAJQXXSVTMQ-WYMPLXKRSA-N 0 0 497.773 5.133 10 30 JKEERN O=C(C(=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)C(=O)c1ccccc1)c1ccccc1 ZINC000020508987 527663585 /nfs/dbraw/zinc/66/35/85/527663585.db2.gz LYXIBVBMRMWSQN-UHFFFAOYSA-N 0 0 457.869 6.657 10 30 JKEERN CCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 ZINC000102992744 534981383 /nfs/dbraw/zinc/98/13/83/534981383.db2.gz GJFVJRKTLJUNBJ-OAQYLSRUSA-N 0 0 468.598 5.371 10 30 JKEERN C=CCN1C(=O)C(=Cc2ccc(OC)c(CSc3nc4ccccc4s3)c2)NC1=S ZINC000002184393 554082051 /nfs/dbraw/zinc/08/20/51/554082051.db2.gz XPZLMLMIJSXFNO-ATVHPVEESA-N 0 0 453.614 5.252 10 30 JKEERN C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]1C2 ZINC000256458762 574422627 /nfs/dbraw/zinc/42/26/27/574422627.db2.gz SSHDNSCEQSPWIM-OBSPHCHCSA-N 0 0 468.678 5.863 10 30 endogenous,in-man JKEERN CCOC(=O)COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)c(OCC(=O)OCC)c1 ZINC000020073108 555628186 /nfs/dbraw/zinc/62/81/86/555628186.db2.gz BXRYMHICGXHBAF-OGLMXYFKSA-N 0 0 476.529 5.065 10 30 JKEERN COc1cccc(C(=O)CSc2nnc(NN=Cc3cccc(Oc4ccccc4)c3)[nH]2)c1 ZINC000020274071 555749375 /nfs/dbraw/zinc/74/93/75/555749375.db2.gz UTMVAIVXPNXFIA-MFKUBSTISA-N 0 0 459.531 5.027 10 30 JKEERN Cc1c(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c2ccccc2n1CC(N)=O ZINC000020295224 555763587 /nfs/dbraw/zinc/76/35/87/555763587.db2.gz HXBBTUHZNPLMBX-UGWSDFGRSA-N 0 0 490.604 5.511 10 30 JKEERN Cc1cc2c(c(C)c1)NC(=O)C2=NNc1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 ZINC000025146220 556184785 /nfs/dbraw/zinc/18/47/85/556184785.db2.gz DNGMDBQEHHOXHW-HHHXNRCGSA-N 0 0 488.591 5.786 10 30 JKEERN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C ZINC000003978294 562931346 /nfs/dbraw/zinc/93/13/46/562931346.db2.gz VOUDTVRGPAGHGA-SQIPALKSSA-N 0 0 466.574 5.350 10 30 in-vitro JKEERN Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F ZINC000008687577 562953508 /nfs/dbraw/zinc/95/35/08/562953508.db2.gz OJMMDJVOLZFCLW-JFLMPSFJSA-N 0 0 472.540 5.120 10 30 JKEERN CCCCn1c2ccccc2nc1-c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1 ZINC000040893285 563153435 /nfs/dbraw/zinc/15/34/35/563153435.db2.gz LUZRQRXJENDANL-UHFFFAOYSA-N 0 0 450.651 7.677 10 30 JKEERN CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)c1ccc(CCCCCCC)cc1 ZINC000044031925 563171549 /nfs/dbraw/zinc/17/15/49/563171549.db2.gz VBAMJVUKXOBWPR-WUFINQPMSA-N 0 0 461.731 6.962 10 30 JKEERN CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 ZINC000049878225 563204508 /nfs/dbraw/zinc/20/45/08/563204508.db2.gz HAWFHRQOMIMGFR-UHFFFAOYSA-N 0 0 482.797 9.649 10 30 endogenous,in-man JKEERN C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000061948698 569609610 /nfs/dbraw/zinc/60/96/10/569609610.db2.gz ASMOUVFUKZIYNJ-WYAOSOTQSA-N 0 0 460.743 6.501 10 30 biogenic JKEERN CCOC(=O)[C@H](/N=C1/C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O)[C@H](O)CCCCCCCCCCCC(C)C ZINC000077300638 569705724 /nfs/dbraw/zinc/70/57/24/569705724.db2.gz LDUSWUDQCQIEEW-GIDLHNBASA-N 0 0 479.746 6.484 10 30 in-vitro JKEERN CCCCCCCCCCC[C@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000077312073 569706026 /nfs/dbraw/zinc/70/60/26/569706026.db2.gz AHLBNYSZXLDEJQ-JVYGEBFASA-N 0 0 495.745 6.882 10 30 in-vitro JKEERN CCCCCCCCCCc1csc([C@@]2(Br)SC=C[C@@H]2c2cccs2)c1 ZINC000097972466 569748165 /nfs/dbraw/zinc/74/81/65/569748165.db2.gz RJLZJMDXIBVVRH-KNQAVFIVSA-N 0 0 469.579 9.085 10 30 JKEERN COc1cc2c(cc1/C=C1\S/C(=N\c3ccccc3F)N(C3CCCCC3)C1=O)CCCC2 ZINC000100337584 569757742 /nfs/dbraw/zinc/75/77/42/569757742.db2.gz BDNUDFJPNPULCY-WAMJVRJTSA-N 0 0 464.606 6.650 10 30 JKEERN Fc1c(F)c(F)c(C(F)(F)[C@@](F)(Br)C(F)(F)Br)c(F)c1F ZINC000100473191 569761812 /nfs/dbraw/zinc/76/18/12/569761812.db2.gz WUIPOYULXDZVKV-QMMMGPOBSA-N 0 0 457.887 5.522 10 30 JKEERN C=CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103546882 569836108 /nfs/dbraw/zinc/83/61/08/569836108.db2.gz BYCOLOXUSDUQDU-UHFFFAOYSA-N 0 0 472.163 5.901 10 30 JKEERN FC(F)(F)CNc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000103597964 569836581 /nfs/dbraw/zinc/83/65/81/569836581.db2.gz YIRXWWSCJPKIMN-UHFFFAOYSA-N 0 0 473.204 6.143 10 30 JKEERN CCCCCCCCCCCCCc1nc(-c2ccccc2)nc(N(CCC#N)CCC#N)n1 ZINC000103600227 569836590 /nfs/dbraw/zinc/83/65/90/569836590.db2.gz SEFAFBKWOLZWCH-UHFFFAOYSA-N 0 0 460.670 7.026 10 30 JKEERN O=C(CCC/C(=N/O)[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000048547579 569846452 /nfs/dbraw/zinc/84/64/52/569846452.db2.gz UEUWTRRXJVCQDJ-YUFKADFFSA-N 0 0 469.368 6.599 10 30 JKEERN COc1ccc(-c2ccc(OC(=O)[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc2)cc1 ZINC000106517813 569854207 /nfs/dbraw/zinc/85/42/07/569854207.db2.gz WXEQCFYIYKVVIZ-HNNXBMFYSA-N 0 0 479.270 5.837 10 30 JKEERN CCOCn1c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c(Cl)c1C(F)(F)C(F)(F)F ZINC000139307257 569867351 /nfs/dbraw/zinc/86/73/51/569867351.db2.gz QTZOJLLVFDLRRN-UHFFFAOYSA-N 0 0 462.724 6.227 10 30 JKEERN CCCCCCCC[C@@H](CCCCCC)CS(=O)(=O)c1ccc(-n2[nH]c(N)cc2=O)c(Cl)c1 ZINC000198751483 569873927 /nfs/dbraw/zinc/87/39/27/569873927.db2.gz XIUGHVLKQCZQPJ-HXUWFJFHSA-N 0 0 498.133 6.460 10 30 JKEERN C=C(C)[C@H](O)CCC(=C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]12C ZINC000263584577 570170713 /nfs/dbraw/zinc/17/07/13/570170713.db2.gz WSPNCRHRCGAQFL-NHDVHCQCSA-N 0 0 470.738 7.487 10 30 JKEERN CCCCCCCCCCCCc1cc(I)sc1Br ZINC000263617435 570173167 /nfs/dbraw/zinc/17/31/67/570173167.db2.gz NUMNAXSVZXXUAM-UHFFFAOYSA-N 0 0 457.259 7.579 10 30 JKEERN C=C([C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3)[C@@H]1CC=C(C)C(=O)O1 ZINC000096023850 290673540 /nfs/dbraw/zinc/67/35/40/290673540.db2.gz GNMZYIRHZHRDGC-GJHSOGOJSA-N 0 0 468.678 6.188 10 30 biogenic JKEERN C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@@H](O)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000255266131 291531222 /nfs/dbraw/zinc/53/12/22/291531222.db2.gz SOYAGUJRHLJJFJ-FBEBMSKOSA-N 0 0 454.695 6.418 10 30 biogenic JKEERN Cc1c(C)n(Cc2cccnc2)c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N ZINC000001047439 194009035 /nfs/dbraw/zinc/00/90/35/194009035.db2.gz BYMUNORCMZNCQY-UHFFFAOYSA-N 0 0 466.385 5.710 10 30 JKEERN CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1 ZINC000003097161 194225395 /nfs/dbraw/zinc/22/53/95/194225395.db2.gz HAXNMEQGGDVQPS-JFLMPSFJSA-N 0 0 475.639 6.608 10 30 JKEERN COc1cccc(N=CC23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1 ZINC000003178784 194235074 /nfs/dbraw/zinc/23/50/74/194235074.db2.gz ROJSCZPYQKFHFP-NIQQQIHVSA-N 0 0 484.555 5.649 10 30 JKEERN C=CCn1c2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2c2ccccc2c1=O ZINC000003343326 194291500 /nfs/dbraw/zinc/29/15/00/194291500.db2.gz GMCSNPUGORSARM-VWLOTQADSA-N 0 0 491.576 5.428 10 30 JKEERN O=C1SC(c2cc(I)ccc2Cl)=N/C1=C\c1cccc(Cl)c1 ZINC000003666712 194356786 /nfs/dbraw/zinc/35/67/86/194356786.db2.gz XICNYYWMJCGCBP-AUWJEWJLSA-N 0 0 460.123 5.659 10 30 JKEERN CC(N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1OC(F)F ZINC000012659920 195079648 /nfs/dbraw/zinc/07/96/48/195079648.db2.gz OUNFKGWBVFBHJO-ZNLRHDTNSA-N 0 0 455.286 5.653 10 30 JKEERN CCOc1ccc(OCC)c(CCNC(C)=C/N=C2/N=C(Nc3cc(Cl)ccc3Cl)S2)c1 ZINC000058976247 195386912 /nfs/dbraw/zinc/38/69/12/195386912.db2.gz JGBAYLCBRACDPT-CCEZHUSRSA-N 0 0 493.460 6.355 10 30 JKEERN CCOc1ccc(CCNC(C)=C/N=C2/N=C(Nc3ccc(Cl)cc3Cl)S2)c(OCC)c1 ZINC000058976290 195386924 /nfs/dbraw/zinc/38/69/24/195386924.db2.gz WZOMVNNBPNTRGF-CCEZHUSRSA-N 0 0 493.460 6.355 10 30 JKEERN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)S2)cc1 ZINC000059186162 195393960 /nfs/dbraw/zinc/39/39/60/195393960.db2.gz QUBASMAXMGKVJV-HAHDFKILSA-N 0 0 475.526 5.464 10 30 JKEERN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@]4(C)[C@H]4O[C@H]4[C@@H]32)C1(C)C ZINC000059213759 195395211 /nfs/dbraw/zinc/39/52/11/195395211.db2.gz QOGCRIPTNFPMGC-YGEHHLFGSA-N 0 0 482.749 7.727 10 30 biogenic JKEERN CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 ZINC000059396180 195398614 /nfs/dbraw/zinc/39/86/14/195398614.db2.gz DSUQKRFSNWVINM-XNMVVWAFSA-N 0 0 477.561 5.644 10 30 JKEERN F/C(=C(/C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095676675 129918739 /nfs/dbraw/zinc/91/87/39/129918739.db2.gz LSSVYTAUPWOSRM-OWOJBTEDSA-N 0 0 450.063 6.438 10 30 JKEERN CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@@H]2c1ccccc1Cl ZINC000096336127 130073231 /nfs/dbraw/zinc/07/32/31/130073231.db2.gz BEYOASJZDSKWKS-OAQYLSRUSA-N 0 0 484.991 5.393 10 30 JKEERN O=C(CSc1nc2ccc(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2s1)N1CCOCC1 ZINC000102874194 130346471 /nfs/dbraw/zinc/34/64/71/130346471.db2.gz VZKSOSGWJPQJGK-VULFUBBASA-N 0 0 498.029 5.911 10 30 JKEERN CC(=NNc1ccccc1)c1sc(-c2cc(Cl)nc(Oc3ccc(Cl)cc3)c2)nc1C ZINC000033381056 518453415 /nfs/dbraw/zinc/45/34/15/518453415.db2.gz DAXGRRHAZMMKLL-MBTHVWNTSA-N 0 0 469.397 7.449 10 30 JKEERN C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1)C(=O)/C=C/c1ccccc1 ZINC000016506408 518755999 /nfs/dbraw/zinc/75/59/99/518755999.db2.gz ZDQLZMUKGPKFNL-LNFHGXOESA-N 0 0 460.574 5.089 10 30 JKEERN C=CCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC ZINC000002931044 519015093 /nfs/dbraw/zinc/01/50/93/519015093.db2.gz WXYSAOIANHTMGB-WOJGMQOQSA-N 0 0 451.491 5.685 10 30 JKEERN CC(C)(C)c1ccc(Nc2nc(SCc3ccccc3)nc(-c3cccnc3)c2C#N)cc1 ZINC000008649510 519037425 /nfs/dbraw/zinc/03/74/25/519037425.db2.gz SMNONSWVOGDQRJ-UHFFFAOYSA-N 0 0 451.599 6.744 10 30 JKEERN C=CCn1c(CNC(=O)C2(c3ccc(OC)cc3)CCCC2)nnc1SCc1cccc(C)c1 ZINC000014992423 519180880 /nfs/dbraw/zinc/18/08/80/519180880.db2.gz OEKVHHAVQIUVBD-UHFFFAOYSA-N 0 0 476.646 5.202 10 30 JKEERN CCCCCCCCCCCCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccccn2)N1 ZINC000033354774 519989129 /nfs/dbraw/zinc/98/91/29/519989129.db2.gz DVRSTAVPJSRBIF-QHCPKHFHSA-N 0 0 455.565 6.626 10 30 JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3c(C)cc(Cl)cc3Cl)c(C)c2s1 ZINC000078400663 520182734 /nfs/dbraw/zinc/18/27/34/520182734.db2.gz PJAWYWRRMMDLDU-UVHMKAGCSA-N 0 0 479.433 6.744 10 30 JKEERN CCOC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000033345393 520394296 /nfs/dbraw/zinc/39/42/96/520394296.db2.gz DMLWLGAVGHGTPZ-NFFVHWSESA-N 0 0 457.559 5.324 10 30 JKEERN CCOC(=O)/C(=N\Nc1cccc(C)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000016682069 520396249 /nfs/dbraw/zinc/39/62/49/520396249.db2.gz PFCDJIPSNPMQPC-WEMUOSSPSA-N 0 0 457.559 5.324 10 30 JKEERN CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] ZINC000009561890 520648401 /nfs/dbraw/zinc/64/84/01/520648401.db2.gz VRHBSZBHUBGMLI-MVNMOCHMSA-N 0 0 468.579 5.361 10 30 JKEERN CC1=C(CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O ZINC000014883350 520840314 /nfs/dbraw/zinc/84/03/14/520840314.db2.gz XOQNYHSBHIIJMQ-DSNGMDLFSA-N 0 0 452.723 9.238 10 30 endogenous,in-man JKEERN CCOc1ccc(/N=C2/S/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)N2CC)cc1 ZINC000033349461 520859290 /nfs/dbraw/zinc/85/92/90/520859290.db2.gz NCRZJNWZYOQGLB-SYECHMLWSA-N 0 0 450.585 6.453 10 30 JKEERN CCOc1ccc(/N=C2/S/C(=C/c3ccc(N(CC)CC)cc3OC)C(=O)N2CC)cc1 ZINC000033349401 520859591 /nfs/dbraw/zinc/85/95/91/520859591.db2.gz WEIKIKDSIGUYGJ-XZKXACHFSA-N 0 0 453.608 5.564 10 30 JKEERN CCOc1ccc(/N=C2/S/C(=C/c3ccc(OC)c(Br)c3)C(=O)N2CC)cc1 ZINC000033293821 520859677 /nfs/dbraw/zinc/85/96/77/520859677.db2.gz BWZZYCZNIHZRHE-TZIVZOBOSA-N 0 0 461.381 5.480 10 30 JKEERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S/C1=N/c1ccc(OC)cc1 ZINC000033294010 521515503 /nfs/dbraw/zinc/51/55/03/521515503.db2.gz CWAFQQVPTKJLRI-TUPHSRJVSA-N 0 0 475.570 5.455 10 30 JKEERN CCCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2OCC)S/C1=N/c1ccc(OCC)cc1 ZINC000033767890 521698461 /nfs/dbraw/zinc/69/84/61/521698461.db2.gz LXPYXBCBBITIJI-IXTCTEKTSA-N 0 0 481.662 6.344 10 30 JKEERN COc1cc(/C=C2/Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1Cl ZINC000033351353 521956665 /nfs/dbraw/zinc/95/66/65/521956665.db2.gz VEUXQASRKMWWID-SSDVNMTOSA-N 0 0 487.802 7.020 10 30 JKEERN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O ZINC000020568703 522868047 /nfs/dbraw/zinc/86/80/47/522868047.db2.gz DYMVGHGTVXUDCG-DEDYPNTBSA-N 0 0 464.861 5.385 10 30 JKEERN COCc1cc(C)nc(N=NCc2ccc(OCc3ccccc3F)c(Br)c2)c1C#N ZINC000004779917 522917425 /nfs/dbraw/zinc/91/74/25/522917425.db2.gz NBZCFOAECIUKOF-KKMKTNMSSA-N 0 0 483.341 5.335 10 30 JKEERN COc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)=CC(=O)[C@@H]3CC(=O)NC2CCCC2)cc1 ZINC000021888596 523245156 /nfs/dbraw/zinc/24/51/56/523245156.db2.gz XWFBLASHNFBHNG-QHCPKHFHSA-N 0 0 469.585 5.375 10 30 JKEERN COc1ccc(/C=C2\CCC/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1Br ZINC000039379078 523417562 /nfs/dbraw/zinc/41/75/62/523417562.db2.gz MBOWWLGNTZGSQT-VRNBXGKJSA-N 0 0 492.207 6.449 10 30 JKEERN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1C ZINC000006195529 524006759 /nfs/dbraw/zinc/00/67/59/524006759.db2.gz AVDLOPJYHSRXKS-KMFVSHEXSA-N 0 0 462.549 5.237 10 30 JKEERN Cc1ccccc1COc1ccccc1[C@@H](CC(=O)c1ccc(Br)cc1)C(C#N)C#N ZINC000020418654 525176928 /nfs/dbraw/zinc/17/69/28/525176928.db2.gz HDSXHTSBGNRIQT-DEOSSOPVSA-N 0 0 473.370 6.356 10 30 JKEERN Cc1cc2ccccn2c1C(=O)c1ccc(N=NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 ZINC000015910509 525656233 /nfs/dbraw/zinc/65/62/33/525656233.db2.gz RVXJPFIFDKYRRM-OGLMXYFKSA-N 0 0 454.530 6.130 10 30 JKEERN Cc1ccc(/C=C\C(=O)c2ccc(OCc3ccccc3)cc2OCc2ccc(F)cc2)cc1 ZINC000033376683 525961568 /nfs/dbraw/zinc/96/15/68/525961568.db2.gz GWVZCXYHBLAGLK-AQTBWJFISA-N 0 0 452.525 7.188 10 30 JKEERN O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000002529559 526444197 /nfs/dbraw/zinc/44/41/97/526444197.db2.gz LCZDDPSXCXJSAD-WGOQTCKBSA-N 0 0 464.930 5.025 10 30 JKEERN N#CCCN(CCOC(=O)COc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000031308898 526456309 /nfs/dbraw/zinc/45/63/09/526456309.db2.gz NNTORMOUOAPPSO-QVIHXGFCSA-N 0 0 498.499 5.224 10 30 JKEERN N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(F)cc2)NC1=O ZINC000033628250 526737032 /nfs/dbraw/zinc/73/70/32/526737032.db2.gz AEECWLUFPDFUIZ-YSMPRRRNSA-N 0 0 479.536 6.321 10 30 JKEERN O=C1/C(=N/c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000008885080 526947647 /nfs/dbraw/zinc/94/76/47/526947647.db2.gz BUMUKXNJYDQERJ-CCFHIKDMSA-N 0 0 464.544 5.226 10 30 JKEERN O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000020495141 527359500 /nfs/dbraw/zinc/35/95/00/527359500.db2.gz GNVJSHBNENTNSO-FSJBWODESA-N 0 0 460.715 6.036 10 30 JKEERN O=C(/C=C\c1ccc(COc2ccc(Br)cc2Cl)o1)c1ccc(Cl)cc1Cl ZINC000035678139 527654728 /nfs/dbraw/zinc/65/47/28/527654728.db2.gz KWAOORWIRCVDNN-ALCCZGGFSA-N 0 0 486.576 7.477 10 30 JKEERN O[C@@](C#CC#C[C@@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl ZINC000002168695 527680064 /nfs/dbraw/zinc/68/00/64/527680064.db2.gz CJETXAUUVYDHTN-RNPORBBMSA-N 0 0 483.394 6.172 10 30 JKEERN Cc1cc(-c2ccc(/N=C/c3ccc4ccccc4c3)c(C)c2)ccc1/N=C/c1ccc2ccccc2c1 ZINC000002811191 554360566 /nfs/dbraw/zinc/36/05/66/554360566.db2.gz DLCPUPQFCXGHMY-DNJOOXRZSA-N 0 0 488.634 9.778 10 30 JKEERN CN(C)c1ccc(-c2cc(-c3ccc(/N=C/c4ccccc4)cc3)c3c(ccc4ccccc43)n2)cc1 ZINC000008386246 554569160 /nfs/dbraw/zinc/56/91/60/554569160.db2.gz CAWODJZKKFUNKP-QCFMCPCVSA-N 0 0 477.611 8.539 10 30 JKEERN CCOC(=O)c1ccc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)cc1 ZINC000013465959 555401926 /nfs/dbraw/zinc/40/19/26/555401926.db2.gz VAPDVYKKHOFDLG-CYYJNZCTSA-N 0 0 454.636 5.659 10 30 JKEERN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@@H]3[S@](C)=O)n2)cc1 ZINC000009993209 555588078 /nfs/dbraw/zinc/58/80/78/555588078.db2.gz LLOOMMQHBIFCCR-IJPIXGRMSA-N 0 0 492.666 5.440 10 30 JKEERN CCOc1ccc2nc(SCC(=N)NOC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)sc2c1 ZINC000020177667 555683470 /nfs/dbraw/zinc/68/34/70/555683470.db2.gz MWUBYFBEAGEPCE-CYBMUJFWSA-N 0 0 480.011 5.032 10 30 JKEERN CN(C)c1ccc(/C=N/c2ccc(-c3cc(-c4ccccc4)nc4ccc5ccccc5c43)cc2)cc1 ZINC000020215656 555711764 /nfs/dbraw/zinc/71/17/64/555711764.db2.gz CGNRVJYBRAAHDK-QCFMCPCVSA-N 0 0 477.611 8.539 10 30 JKEERN Cc1c(C)c(C)c(CS/C(=N\c2cc(Cl)ccc2Cl)N2CCOCC2)c(C)c1C ZINC000020224127 555718069 /nfs/dbraw/zinc/71/80/69/555718069.db2.gz DWCKCBDPIZIWAY-RWEWTDSWSA-N 0 0 451.463 6.789 10 30 JKEERN C=CCn1c(COc2cccc3ccccc32)nnc1SCc1ccc(OC)c(Br)c1 ZINC000020258430 555744126 /nfs/dbraw/zinc/74/41/26/555744126.db2.gz YBERXTPITIROIS-UHFFFAOYSA-N 0 0 496.430 6.260 10 30 JKEERN COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)C(F)F)cc1OC ZINC000020258898 555744414 /nfs/dbraw/zinc/74/44/14/555744414.db2.gz IJSWOFIBARDRPK-UHFFFAOYSA-N 0 0 455.326 5.254 10 30 JKEERN CCC(C)(C)c1ccc(OCCCC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)c(C(C)(C)CC)c1 ZINC000017083988 556215422 /nfs/dbraw/zinc/21/54/22/556215422.db2.gz QKCRGGCCBRQYHT-UHFFFAOYSA-N 0 0 483.609 5.993 10 30 JKEERN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000038290673 560086355 /nfs/dbraw/zinc/08/63/55/560086355.db2.gz SOINDUWJQBFDIH-BJFAYYBWSA-N 0 0 482.749 7.919 10 30 biogenic,in-vitro JKEERN C=C(C)[C@H](CC=C(C)C)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000033832189 560088424 /nfs/dbraw/zinc/08/84/24/560088424.db2.gz CDNAGJNJVFLMRS-BCHFMIIMSA-N 0 0 492.612 6.815 10 30 biogenic,in-vitro JKEERN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C ZINC000003978296 560192385 /nfs/dbraw/zinc/19/23/85/560192385.db2.gz VOUDTVRGPAGHGA-VAIUZDIZSA-N 0 0 466.574 5.350 10 30 in-vitro JKEERN CCCCCCCC[C@H](SCCCCCC)C(=O)Nc1c(SC)ccc2ncccc21 ZINC000014279115 563005762 /nfs/dbraw/zinc/00/57/62/563005762.db2.gz AIEKUIKBYWMJMS-DEOSSOPVSA-N 0 0 460.753 8.328 10 30 JKEERN O[C@@H](CN(Cc1cccc(OC(F)(F)F)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000043888792 563171279 /nfs/dbraw/zinc/17/12/79/563171279.db2.gz XFXPUWOLCHWDGB-INIZCTEOSA-N 0 0 477.323 5.409 10 30 JKEERN C[C@@H](O[C@H]1OCC(=O)N[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000065734934 569676398 /nfs/dbraw/zinc/67/63/98/569676398.db2.gz UISOBKKSNVFVOF-AQQIJUCISA-N 0 0 451.338 5.155 10 30 in-vitro JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)c(C)c2s1 ZINC000078400670 569706133 /nfs/dbraw/zinc/70/61/33/569706133.db2.gz KZCJGDDEZXEUBJ-YOGAUDJFSA-N 0 0 479.433 6.824 10 30 JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(Br)cc3)c(C)c2s1 ZINC000078400640 569706154 /nfs/dbraw/zinc/70/61/54/569706154.db2.gz PWIUTAMNPYFRQV-DHRITJCHSA-N 0 0 475.412 5.891 10 30 JKEERN CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO ZINC000085809059 569715472 /nfs/dbraw/zinc/71/54/72/569715472.db2.gz QAJHAMGOPUEFRR-MUUNZHRXSA-N 0 0 470.779 8.265 10 30 JKEERN C=C(C)[C@H](O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000096023793 569732038 /nfs/dbraw/zinc/73/20/38/569732038.db2.gz JQZGFSMFYISVKP-CUILRYQWSA-N 0 0 484.765 7.877 10 30 biogenic JKEERN CN(C)c1ccc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc1Br ZINC000100251814 569756308 /nfs/dbraw/zinc/75/63/08/569756308.db2.gz JRTUQWWUTFITHJ-DIRPYQRSSA-N 0 0 470.436 6.062 10 30 JKEERN CCCCCCCCCC1(CCCCCCCCC)c2cc(C=O)ccc2-c2ccc(C=O)cc21 ZINC000100301166 569757098 /nfs/dbraw/zinc/75/70/98/569757098.db2.gz OTLICHQPPZSBHZ-UHFFFAOYSA-N 0 0 474.729 9.860 10 30 JKEERN COc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc12 ZINC000100353139 569757818 /nfs/dbraw/zinc/75/78/18/569757818.db2.gz QUEAWDADDFSRQV-DRSSFZSDSA-N 0 0 464.590 6.521 10 30 JKEERN CCOC(=O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccc(C)c(C)c4)N(C)C3=O)o2)c1 ZINC000101026912 569779985 /nfs/dbraw/zinc/77/99/85/569779985.db2.gz MWWRZIRMALGKOU-WTTGCPTKSA-N 0 0 460.555 5.974 10 30 JKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)[C@@H](F)C(F)(F)F ZINC000103538320 569835990 /nfs/dbraw/zinc/83/59/90/569835990.db2.gz ZJIABALXPUNTFM-REOHCLBHSA-N 0 0 482.105 5.938 10 30 JKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)[C@H](F)C(F)(F)F ZINC000103538315 569836021 /nfs/dbraw/zinc/83/60/21/569836021.db2.gz ZJIABALXPUNTFM-UWTATZPHSA-N 0 0 482.105 5.938 10 30 JKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccc(Br)cc1 ZINC000103550781 569836143 /nfs/dbraw/zinc/83/61/43/569836143.db2.gz IFUTXPFSUMBUNG-UHFFFAOYSA-N 0 0 455.061 5.931 10 30 JKEERN CCCCCCCCCCCCSc1nc(NCc2ccco2)nc(NCc2ccco2)n1 ZINC000103600310 569836558 /nfs/dbraw/zinc/83/65/58/569836558.db2.gz PXLGGHHYSHYKDQ-UHFFFAOYSA-N 0 0 471.671 7.295 10 30 JKEERN COc1ccc(NC(C)=O)c(NC2=C(Cl)C(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1 ZINC000103601394 569836569 /nfs/dbraw/zinc/83/65/69/569836569.db2.gz HFKWDHLIHMYVDA-UHFFFAOYSA-N 0 0 480.562 6.483 10 30 JKEERN O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103624020 569836773 /nfs/dbraw/zinc/83/67/73/569836773.db2.gz FNMBDSOMQIFJOT-UHFFFAOYSA-N 0 0 498.370 6.884 10 30 JKEERN CCCCCCCCCCOc1ccc(C(=O)O/N=C2\CCCc3c(C)c(O)ccc32)cc1 ZINC000103626140 569836776 /nfs/dbraw/zinc/83/67/76/569836776.db2.gz SNJDLWKBZDNMNL-PBBVDAKRSA-N 0 0 451.607 7.118 10 30 JKEERN O=C(CCC/C(=N/O)[C@H](C(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000048547581 569846562 /nfs/dbraw/zinc/84/65/62/569846562.db2.gz UEUWTRRXJVCQDJ-DJZNWEJSSA-N 0 0 469.368 6.599 10 30 JKEERN S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1 ZINC000048573114 569846798 /nfs/dbraw/zinc/84/67/98/569846798.db2.gz HJTGLOARSHOTKT-MFKUBSTISA-N 0 0 476.403 5.622 10 30 JKEERN O=C(Oc1ccc(-c2ccc(O)cc2)cc1)[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000106884686 569855803 /nfs/dbraw/zinc/85/58/03/569855803.db2.gz AYXOMVBYNCTXGO-AWEZNQCLSA-N 0 0 465.243 5.534 10 30 JKEERN O=C(N[C@@H](NC(=S)N=C1CCCCCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000198699273 569873842 /nfs/dbraw/zinc/87/38/42/569873842.db2.gz VBDKLDHLTGGQEQ-HNNXBMFYSA-N 0 0 489.683 6.089 10 30 JKEERN O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252629462 570089170 /nfs/dbraw/zinc/08/91/70/570089170.db2.gz UGIKGIFEJWMXLE-SBEYKLCGSA-N 0 0 452.535 6.876 10 30 JKEERN FC(F)(F)[C@]1(F)OC(F)(F)[C@](F)(C(F)(F)F)OC(F)(F)[C@](F)(C(F)(F)F)OC1(F)F ZINC000259431663 570154031 /nfs/dbraw/zinc/15/40/31/570154031.db2.gz UEXDCEZOKVSKBM-ZPAAKOCQSA-N 0 0 498.060 5.513 10 30 JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CC[C@@H]2OC2(C)C)[C@@]1(C)CC3 ZINC000261493255 570170193 /nfs/dbraw/zinc/17/01/93/570170193.db2.gz KSJZOGOKANVUHI-MFYPMMLDSA-N 0 0 484.765 8.261 10 30 JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC[C@H]2OC2(C)C)[C@@]1(C)CC3 ZINC000261493253 570170246 /nfs/dbraw/zinc/17/02/46/570170246.db2.gz KSJZOGOKANVUHI-FMGICNTMSA-N 0 0 484.765 8.261 10 30 JKEERN CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC ZINC000085922469 571791950 /nfs/dbraw/zinc/79/19/50/571791950.db2.gz DYIOQMKBBPSAFY-BENRWUELSA-N 0 0 450.792 10.488 10 30 endogenous,in-man JKEERN CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000077257069 290693222 /nfs/dbraw/zinc/69/32/22/290693222.db2.gz QBXNBPFTVLJTMK-MKVXWLNSSA-N 0 0 472.710 5.456 10 30 biogenic,in-vitro JKEERN O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1 ZINC000003658171 194354554 /nfs/dbraw/zinc/35/45/54/194354554.db2.gz VZUZHCBJQHFMQJ-VZCBAMJPSA-N 0 0 451.276 5.727 10 30 JKEERN CCOc1ccc(CCNC(C)=C/N=C2/N=C(Nc3cc(Cl)ccc3Cl)S2)cc1OCC ZINC000058978849 195386731 /nfs/dbraw/zinc/38/67/31/195386731.db2.gz FHYACVPCPZSQCN-CCEZHUSRSA-N 0 0 493.460 6.355 10 30 JKEERN CCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1 ZINC000059267037 195396426 /nfs/dbraw/zinc/39/64/26/195396426.db2.gz GZNCEHWCPOLPBF-UDWIEESQSA-N 0 0 487.806 6.817 10 30 JKEERN CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[NH3+])OC ZINC000059269782 195396698 /nfs/dbraw/zinc/39/66/98/195396698.db2.gz QSZUQLUMBUSQNJ-DEOSSOPVSA-N 0 0 481.655 6.372 10 30 JKEERN CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@H](O)CC(=O)OC[C@@H](CC)CCCC ZINC000060258305 195415081 /nfs/dbraw/zinc/41/50/81/195415081.db2.gz SXJPEFGFOXWMFO-OGHALQQJSA-N 0 0 496.773 8.078 10 30 JKEERN CC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000102659858 130233914 /nfs/dbraw/zinc/23/39/14/130233914.db2.gz PRUFBIPFJKVQSK-SLMZUGIISA-N 0 0 482.396 6.348 10 30 JKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br ZINC000103527528 130641724 /nfs/dbraw/zinc/64/17/24/130641724.db2.gz SZSCPXNERANHQB-UHFFFAOYSA-N 0 0 480.968 6.051 10 30 JKEERN F[C@@H](C(F)(F)F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103537677 130642627 /nfs/dbraw/zinc/64/26/27/130642627.db2.gz LBHOUQFBOJVJDS-REOHCLBHSA-N 0 0 450.088 5.600 10 30 JKEERN F[C@H](C(F)(F)F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103537665 130642629 /nfs/dbraw/zinc/64/26/29/130642629.db2.gz LBHOUQFBOJVJDS-UWTATZPHSA-N 0 0 450.088 5.600 10 30 JKEERN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000033349458 518318839 /nfs/dbraw/zinc/31/88/39/518318839.db2.gz XXZYNZPNJJDMRX-AOUVVKEYSA-N 0 0 450.560 5.120 10 30 JKEERN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C ZINC000014742970 518588677 /nfs/dbraw/zinc/58/86/77/518588677.db2.gz DGRPOQWQOQRSGM-KRWDZBQOSA-N 0 0 452.555 5.481 10 30 JKEERN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C ZINC000014742971 518589993 /nfs/dbraw/zinc/58/99/93/518589993.db2.gz DGRPOQWQOQRSGM-QGZVFWFLSA-N 0 0 452.555 5.481 10 30 JKEERN C=CCO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000033358896 518997639 /nfs/dbraw/zinc/99/76/39/518997639.db2.gz GJRZTGOFUKVYMR-VGYFXUJXSA-N 0 0 474.597 5.690 10 30 JKEERN CC(C)c1ccc(C=NNC(=N)SCc2csc(N=NCc3ccc(C(C)C)cc3)n2)cc1 ZINC000033434059 519834297 /nfs/dbraw/zinc/83/42/97/519834297.db2.gz OSXRBZTVCKBEEG-DYCUMYEBSA-N 0 0 478.691 6.628 10 30 JKEERN CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790527 519994994 /nfs/dbraw/zinc/99/49/94/519994994.db2.gz SVJLJQBGUITFLI-VWLOTQADSA-O 0 0 456.732 7.121 10 30 endogenous,in-man JKEERN CCCCCCCCCCCCSCc1cc(=O)oc2c1ccc(OC(C)=O)c2OC(C)=O ZINC000043640883 520013792 /nfs/dbraw/zinc/01/37/92/520013792.db2.gz UXTWSDAMVCRJOZ-UHFFFAOYSA-N 0 0 476.635 6.798 10 30 JKEERN CCCCCCCCc1ccc(-c2ccc(/N=C3/C(=O)Nc4ccc(OC(F)(F)F)cc43)cc2)cc1 ZINC000001878727 520050001 /nfs/dbraw/zinc/05/00/01/520050001.db2.gz ZCLRVQBLXUXYDL-UHFFFAOYSA-N 0 0 494.557 8.228 10 30 JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3cc(C)c(Cl)c(C)c3)c(C)c2s1 ZINC000078400654 520182853 /nfs/dbraw/zinc/18/28/53/520182853.db2.gz FBKIQCLCXCMWLX-JFLMPSFJSA-N 0 0 459.015 6.399 10 30 JKEERN CCOC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000033345226 520394673 /nfs/dbraw/zinc/39/46/73/520394673.db2.gz SRPBFSFWKUTKIM-NFFVHWSESA-N 0 0 473.558 5.024 10 30 JKEERN CCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000033343950 520396146 /nfs/dbraw/zinc/39/61/46/520396146.db2.gz BPHZGAXHRQHDJZ-SLMZUGIISA-N 0 0 477.977 5.669 10 30 JKEERN CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3Cl)NC2=O)cc(Cl)c1OCC#N ZINC000015931980 520634193 /nfs/dbraw/zinc/63/41/93/520634193.db2.gz QMKUGUXMECXAFF-MFOYZWKCSA-N 0 0 482.776 5.839 10 30 JKEERN CCOc1cc(/C=N/OC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)ccc1OCc1ccccc1C ZINC000020176024 520643486 /nfs/dbraw/zinc/64/34/86/520643486.db2.gz ARTHUCRNMZAMOA-JHUOEDMDSA-N 0 0 481.976 6.279 10 30 JKEERN CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 ZINC000012469541 520645186 /nfs/dbraw/zinc/64/51/86/520645186.db2.gz YLUVSZKDOOXPCJ-MFFCLDHWSA-N 0 0 487.943 5.258 10 30 JKEERN CCOc1cc(C=NNc2nc3ccccc3s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000033429177 520647606 /nfs/dbraw/zinc/64/76/06/520647606.db2.gz BROPHTOLGLEYLS-OYKKKHCWSA-N 0 0 462.487 5.268 10 30 JKEERN CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] ZINC000009561892 520648484 /nfs/dbraw/zinc/64/84/84/520648484.db2.gz VRHBSZBHUBGMLI-NOSWHCRJSA-N 0 0 468.579 5.361 10 30 JKEERN CCOc1ccc(N=C2S[C@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000009705034 520858992 /nfs/dbraw/zinc/85/89/92/520858992.db2.gz KDLRKDPRHRKRSE-CJVWEIDBSA-N 0 0 492.572 6.032 10 30 JKEERN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4Br)o3)S2)cc1 ZINC000002801122 520860325 /nfs/dbraw/zinc/86/03/25/520860325.db2.gz CIUQDEDJNGBIQI-BKUYFWCQSA-N 0 0 483.387 6.308 10 30 JKEERN CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(OCC)cc1 ZINC000033349379 521698466 /nfs/dbraw/zinc/69/84/66/521698466.db2.gz CVJCVTRIEYFUKY-VDQGFZQOSA-N 0 0 466.990 7.013 10 30 JKEERN CCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000033349605 521698614 /nfs/dbraw/zinc/69/86/14/521698614.db2.gz DSHMGSOCILERFV-TZIVZOBOSA-N 0 0 461.381 5.480 10 30 JKEERN COc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1 ZINC000020228679 521968623 /nfs/dbraw/zinc/96/86/23/521968623.db2.gz YYRMRFWDOWRNQK-HMAPJEAMSA-N 0 0 450.947 5.819 10 30 JKEERN CN(C)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)cc1 ZINC000003664656 522130309 /nfs/dbraw/zinc/13/03/09/522130309.db2.gz MOQLDMWLIYGGCU-SXGWCWSVSA-N 0 0 468.747 5.072 10 30 JKEERN COCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)S/C1=N/c1ccccc1 ZINC000009262808 522157597 /nfs/dbraw/zinc/15/75/97/522157597.db2.gz WSWVWFDSZISDPV-VUJYMNLJSA-N 0 0 496.592 5.488 10 30 JKEERN COc1ccc(-c2nc3ccccc3c(=O)n2/N=C\c2ccccc2OC(=O)c2cccc(C)c2)cc1 ZINC000012469176 523228903 /nfs/dbraw/zinc/22/89/03/523228903.db2.gz UAJHSNMNNVBGDC-DXJNIWACSA-N 0 0 489.531 5.482 10 30 JKEERN COc1ccc(/N=C2/S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(OC)cc2)cc1 ZINC000012378228 523466413 /nfs/dbraw/zinc/46/64/13/523466413.db2.gz GRCPROVMONFGAK-DIUXOJGBSA-N 0 0 487.503 6.070 10 30 JKEERN CN1C(c2ccc(Br)cc2)=CS/C1=C\C(=O)c1ccc(Br)cc1 ZINC000020220270 523738418 /nfs/dbraw/zinc/73/84/18/523738418.db2.gz VLSLBCZUNWLKAD-ZDLGFXPLSA-N 0 0 451.183 5.913 10 30 JKEERN COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000035570701 524017801 /nfs/dbraw/zinc/01/78/01/524017801.db2.gz ZSKIWSWEZHHVGY-ZTPLMWSVSA-N 0 0 482.705 6.709 10 30 JKEERN CN1c2ccccc2Sc2cc(/C=C3\S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)ccc21 ZINC000022758371 524036084 /nfs/dbraw/zinc/03/60/84/524036084.db2.gz NKMXIYMBAKOSKY-PBMMBSBSSA-N 0 0 497.689 7.856 10 30 JKEERN O=C(Oc1ccc2ccccc2c1C=NNc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000013301039 526444539 /nfs/dbraw/zinc/44/45/39/526444539.db2.gz DKINYUAPIRVHMZ-MFKUBSTISA-N 0 0 456.414 5.321 10 30 JKEERN NC(=O)c1c(/N=C/c2ccc(/C=N/c3sc4c(c3C(N)=O)CCCC4)cc2)sc2c1CCCC2 ZINC000020457377 527017605 /nfs/dbraw/zinc/01/76/05/527017605.db2.gz OEGWVBQAFNNYBM-HZUVFDMRSA-N 0 0 490.654 5.266 10 30 JKEERN O=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000002031312 527042186 /nfs/dbraw/zinc/04/21/86/527042186.db2.gz FATKCZVTVARWTH-NDENLUEZSA-N 0 0 462.443 5.187 10 30 JKEERN O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000020494567 527044966 /nfs/dbraw/zinc/04/49/66/527044966.db2.gz NCIRDSDFEJBSIL-NHDPSOOVSA-N 0 0 489.811 7.117 10 30 JKEERN O=[N+]([O-])c1ccc(NN=Cc2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)cc1 ZINC000033246608 527361619 /nfs/dbraw/zinc/36/16/19/527361619.db2.gz MNLSRZBXHOWSPN-MTJSOVHGSA-N 0 0 451.489 5.710 10 30 JKEERN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1C ZINC000008781180 554678184 /nfs/dbraw/zinc/67/81/84/554678184.db2.gz AVDLOPJYHSRXKS-HOSLJWMQSA-N 0 0 462.549 5.237 10 30 JKEERN CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013142128 555341025 /nfs/dbraw/zinc/34/10/25/555341025.db2.gz XTPDXCIYVHHMOJ-LATZRHKUSA-N 0 0 477.977 5.109 10 30 JKEERN CC1(C)[C@H]([NH3+])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000013370824 555391979 /nfs/dbraw/zinc/39/19/79/555391979.db2.gz PDFJNRYEGQKVDI-LBWPLNRGSA-N 0 0 469.710 6.379 10 30 JKEERN CCOc1cc(/C=N/OC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)ccc1OCc1ccccc1C ZINC000020176026 555681858 /nfs/dbraw/zinc/68/18/58/555681858.db2.gz ARTHUCRNMZAMOA-WSKALFDJSA-N 0 0 481.976 6.279 10 30 JKEERN COc1ccc(Cl)cc1C(=O)O/N=C/c1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000020258471 555744044 /nfs/dbraw/zinc/74/40/44/555744044.db2.gz KOGBFHXUHYQRMM-KKMKTNMSSA-N 0 0 478.303 5.920 10 30 JKEERN N#Cc1ccc(C(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023435274 556058014 /nfs/dbraw/zinc/05/80/14/556058014.db2.gz VVTIEGQDALFDJY-AREMUKBSSA-N 0 0 495.957 5.206 10 30 JKEERN Cc1cc(O)cc(O)c1C=Nc1ccc(-c2nc3cc(N=Cc4c(C)cc(O)cc4O)ccc3[nH]2)cc1 ZINC000017201724 556240393 /nfs/dbraw/zinc/24/03/93/556240393.db2.gz LNUWLPHDMXIVDH-WCZMLVOGSA-N 0 0 492.535 6.170 10 30 JKEERN Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2ccccc2)N(Cc2cccnc2)C1=O ZINC000018032355 556278363 /nfs/dbraw/zinc/27/83/63/556278363.db2.gz QKGNRCWCYGMIIN-WAMJVRJTSA-N 0 0 470.598 5.031 10 30 JKEERN C/C(=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C)c1ccc(C)c(=O)o1 ZINC000001858425 562923505 /nfs/dbraw/zinc/92/35/05/562923505.db2.gz CXOJYPVZDPNKAI-WJBIETBOSA-N 0 0 462.630 6.625 10 30 JKEERN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C ZINC000003978293 562931359 /nfs/dbraw/zinc/93/13/59/562931359.db2.gz VOUDTVRGPAGHGA-SGFCMYDXSA-N 0 0 466.574 5.350 10 30 in-vitro JKEERN O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000013304449 562961916 /nfs/dbraw/zinc/96/19/16/562961916.db2.gz WFLOVFHOZLCFNH-CCVNUDIWSA-N 0 0 479.590 5.921 10 30 JKEERN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3[C@@H]1Nc1ccccc12 ZINC000015148170 563011269 /nfs/dbraw/zinc/01/12/69/563011269.db2.gz FIEHMEZFTNYYIF-RJBXWAARSA-N 0 0 487.688 5.470 10 30 JKEERN C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)C1(C)C ZINC000034892356 563117485 /nfs/dbraw/zinc/11/74/85/563117485.db2.gz VCECPHFVMGWDQP-GQMNOOQGSA-N 0 0 454.651 5.661 10 30 JKEERN CCCCCCCCCCC[C@@H]1C[C@H](OC(=O)[C@H](CC(C)C)NC=O)[C@H](CCCCCC)C(=O)O1 ZINC000077292834 569705774 /nfs/dbraw/zinc/70/57/74/569705774.db2.gz IYWNIYFHQZQPBP-WKAQUBQDSA-N 0 0 495.745 6.882 10 30 in-vitro JKEERN C=C(C)[C@H](O)CCC(=C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]21C ZINC000087493069 569717820 /nfs/dbraw/zinc/71/78/20/569717820.db2.gz WSPNCRHRCGAQFL-YPOIPBFHSA-N 0 0 470.738 7.487 10 30 JKEERN O=C(ONCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl ZINC000095913222 569729483 /nfs/dbraw/zinc/72/94/83/569729483.db2.gz ZQQWDQVYHWUNTI-UHFFFAOYSA-N 0 0 478.664 5.038 10 30 JKEERN FC(F)(F)[C@@]1(F)OC(F)(F)[C@@](F)(C(F)(F)F)OC(F)(F)[C@@](F)(C(F)(F)F)OC1(F)F ZINC000100041840 569751828 /nfs/dbraw/zinc/75/18/28/569751828.db2.gz UEXDCEZOKVSKBM-ADNNCPOWSA-N 0 0 498.060 5.513 10 30 JKEERN FC(F)(F)[C@@]1(F)OC(F)(F)[C@](F)(C(F)(F)F)OC(F)(F)[C@](F)(C(F)(F)F)OC1(F)F ZINC000100041843 569751845 /nfs/dbraw/zinc/75/18/45/569751845.db2.gz UEXDCEZOKVSKBM-XZIMBLGRSA-N 0 0 498.060 5.513 10 30 JKEERN CC(C)COc1ccc(/C=C2/S/C(=N/c3ccccc3F)N(C3CCCCC3)C2=O)cc1 ZINC000100085274 569752653 /nfs/dbraw/zinc/75/26/53/569752653.db2.gz RYHLPIDXVXGYFX-AOFZEWBLSA-N 0 0 452.595 6.797 10 30 JKEERN CCCCCCCCCCCCCCCCCCNc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100167007 569754554 /nfs/dbraw/zinc/75/45/54/569754554.db2.gz AGCWNVFSUWACRE-HNENSFHCSA-N 0 0 492.748 10.439 10 30 JKEERN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)ccc1OCc1cccc2ccccc21 ZINC000101026570 569779951 /nfs/dbraw/zinc/77/99/51/569779951.db2.gz HEIIJZWWMMYKRA-VJJXQLHZSA-N 0 0 480.589 6.661 10 30 JKEERN C=CCOC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)C[C@@H]1c1ccccc1C(F)(F)F ZINC000037576253 569796148 /nfs/dbraw/zinc/79/61/48/569796148.db2.gz FMODFUOSOVJLIY-LJQANCHMSA-N 0 0 465.418 5.503 10 30 JKEERN CCCCCCCCc1ccc(-c2ccc(-c3cn(/N=C\c4ccccc4)c(N)n3)cc2)cc1 ZINC000101409252 569797037 /nfs/dbraw/zinc/79/70/37/569797037.db2.gz RRKXWROIBQLBJI-JDCMOKTRSA-N 0 0 450.630 7.585 10 30 JKEERN COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)ccc1OCc1ccccc1Cl ZINC000038535136 569802407 /nfs/dbraw/zinc/80/24/07/569802407.db2.gz UHEPGHBGCAQJQA-CRPVJSALSA-N 0 0 493.028 6.778 10 30 JKEERN C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000101706110 569803070 /nfs/dbraw/zinc/80/30/70/569803070.db2.gz SFEUTIOWNUGQMZ-BUQBEZCZSA-N 0 0 468.766 8.596 10 30 JKEERN Cc1cc(/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)cc1I ZINC000103638342 569836822 /nfs/dbraw/zinc/83/68/22/569836822.db2.gz MUGXZQIBSAOAHW-LSHDLFTRSA-N 0 0 480.689 6.480 10 30 JKEERN O=C(Oc1ccc(-c2ccc(O)cc2)cc1)[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000106884690 569855844 /nfs/dbraw/zinc/85/58/44/569855844.db2.gz AYXOMVBYNCTXGO-CQSZACIVSA-N 0 0 465.243 5.534 10 30 JKEERN C=Cc1ccc(NC(=O)[C@@](F)(N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)C(F)(F)F)cc1 ZINC000106870166 569855848 /nfs/dbraw/zinc/85/58/48/569855848.db2.gz IXOGNAWKXZOCMH-SNVBAGLBSA-N 0 0 476.217 5.200 10 30 JKEERN C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@H](O)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000299817775 570177727 /nfs/dbraw/zinc/17/77/27/570177727.db2.gz SOYAGUJRHLJJFJ-QXLPCLNCSA-N 0 0 454.695 6.418 10 30 biogenic JKEERN CCCCCCCCCCCCCCCCO[C@@H](COC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100035243 717141797 /nfs/dbraw/zinc/14/17/97/717141797.db2.gz XZNYGPGGDKOPIH-VWLOTQADSA-O 0 0 496.690 6.339 10 30 JKEERN CCCCCCCCCCCCCCCCOC[C@@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100035285 717141959 /nfs/dbraw/zinc/14/19/59/717141959.db2.gz ZWCOPPRFZZTDQH-XMMPIXPASA-O 0 0 482.663 5.685 10 30 JKEERN CCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000100043757 717142392 /nfs/dbraw/zinc/14/23/92/717142392.db2.gz WOWKCDPMCYGSCW-QHCPKHFHSA-O 0 0 468.636 5.559 10 30 JKEERN C=C(C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000028639306 290668576 /nfs/dbraw/zinc/66/85/76/290668576.db2.gz WLFYAHQFDJKVSZ-QCIZWGLLSA-N 0 0 458.727 6.709 10 30 biogenic,in-vitro JKEERN C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000061948707 290672918 /nfs/dbraw/zinc/67/29/18/290672918.db2.gz RHHDOPOBWMUHDL-QLOVMQEJSA-N 0 0 458.727 6.709 10 30 biogenic,in-vitro JKEERN C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000095913892 290711544 /nfs/dbraw/zinc/71/15/44/290711544.db2.gz GKQMMZUXYRXFOH-QBLSGNHRSA-N 0 0 456.711 6.725 10 30 biogenic JKEERN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1C ZINC000001106673 194025620 /nfs/dbraw/zinc/02/56/20/194025620.db2.gz AVDLOPJYHSRXKS-UUROJUAVSA-N 0 0 462.549 5.237 10 30 JKEERN O=[N+]([O-])c1ccc(C#Cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c2ccccc21 ZINC000003172281 194234296 /nfs/dbraw/zinc/23/42/96/194234296.db2.gz QSLSAPYMMABXST-UHFFFAOYSA-N 0 0 468.556 7.355 10 30 JKEERN C=CCn1c2nnc(S[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2c2ccccc2c1=O ZINC000003292382 194268159 /nfs/dbraw/zinc/26/81/59/194268159.db2.gz JIRIAIZDKKOXJK-XMMPIXPASA-N 0 0 495.608 5.319 10 30 JKEERN CC[C@@](C#N)(c1ccccc1)c1ccc([N-][N+](=O)c2ccc([C@](C#N)(CC)c3ccccc3)cc2)cc1 ZINC000004287929 194387000 /nfs/dbraw/zinc/38/70/00/194387000.db2.gz HROQGZDWKDTDTB-JBGRQIPGSA-N 0 0 484.603 8.052 10 30 JKEERN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N=NCc1cccc(C(F)(F)F)c1 ZINC000012614081 195054543 /nfs/dbraw/zinc/05/45/43/195054543.db2.gz GLGQMKABWLAUTN-BRJLIKDPSA-N 0 0 498.870 5.514 10 30 JKEERN COc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 ZINC000059292771 195396744 /nfs/dbraw/zinc/39/67/44/195396744.db2.gz MGQDISGBDHONAY-OYKKKHCWSA-N 0 0 457.530 5.729 10 30 JKEERN O=C(c1cccs1)C1=C(Nc2ccccc2O)C(=O)N(c2nccs2)[C@H]1c1ccccc1 ZINC000096336146 130073218 /nfs/dbraw/zinc/07/32/18/130073218.db2.gz LYBUVVUHMCIDTL-NRFANRHFSA-N 0 0 459.552 5.247 10 30 JKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1cccc(Br)c1 ZINC000103550891 130643309 /nfs/dbraw/zinc/64/33/09/130643309.db2.gz WESYESMJBKPZKF-UHFFFAOYSA-N 0 0 487.078 6.270 10 30 JKEERN C=CC(C)(C)c1[nH]c2c(cc(CC=C(C)C)cc2CC=C(C)C)c1C[C@H]1NC(=O)[C@H](C)NC1=O ZINC000015149219 518681768 /nfs/dbraw/zinc/68/17/68/518681768.db2.gz DIKMWTRJIZQJMY-YADARESESA-N 0 0 461.650 5.195 10 30 JKEERN C=CCCC(=O)N1CCC(n2c3ccc(C(F)(F)F)cc3nc2-c2ccc3c(c2)OCO3)CC1 ZINC000012218072 518693070 /nfs/dbraw/zinc/69/30/70/518693070.db2.gz NMTGHKPZASRYQD-UHFFFAOYSA-N 0 0 471.479 5.581 10 30 JKEERN C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)C[C@H]1c1ccccc1C(F)(F)F ZINC000037577384 518969671 /nfs/dbraw/zinc/96/96/71/518969671.db2.gz RUPBAFHJYCKMSN-KRWDZBQOSA-N 0 0 465.418 5.503 10 30 JKEERN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(Br)cc2)cc1 ZINC000021152658 519014022 /nfs/dbraw/zinc/01/40/22/519014022.db2.gz MGZYUHZPHVRWMF-UHFFFAOYSA-N 0 0 465.395 5.540 10 30 JKEERN C=CCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N\c1ccccc1 ZINC000027020081 519149982 /nfs/dbraw/zinc/14/99/82/519149982.db2.gz SWVQEVDQRMAOAT-IZHYLOQSSA-N 0 0 453.633 5.200 10 30 JKEERN CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(OC)c1 ZINC000085880250 519994517 /nfs/dbraw/zinc/99/45/17/519994517.db2.gz UBNJQWYYWIBSGN-GYHWCHFESA-N 0 0 474.726 8.999 10 30 JKEERN CCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)O1 ZINC000043598092 520006216 /nfs/dbraw/zinc/00/62/16/520006216.db2.gz BNPIZQMQRQGCAL-DNQXCXABSA-O 0 0 480.647 6.049 10 30 JKEERN CCN1c2ccccc2S/C1=C\C=C1/CCC/C(=C\C=C2/Sc3ccccc3N2CC)C1=O ZINC000036294029 521731023 /nfs/dbraw/zinc/73/10/23/521731023.db2.gz JIPAOFKZFLJOPW-OCCIKNCCSA-N 0 0 472.679 7.539 10 30 JKEERN COc1cc(/C=C2/Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(Cl)cc1 ZINC000033351616 521958265 /nfs/dbraw/zinc/95/82/65/521958265.db2.gz GHSTVRZPCDPRMF-SSDVNMTOSA-N 0 0 487.802 7.020 10 30 JKEERN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000033346103 522011380 /nfs/dbraw/zinc/01/13/80/522011380.db2.gz WIEDINLSRCQTHM-UYOCIXKTSA-N 0 0 457.770 5.679 10 30 JKEERN COc1ccc(/C=C\C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 ZINC000033410604 523432761 /nfs/dbraw/zinc/43/27/61/523432761.db2.gz MHOYXOLOAAEANT-ZROIWOOFSA-N 0 0 460.327 5.862 10 30 JKEERN Cc1cccc(C)c1/N=C1\S/C(=C/c2ccc(Br)cc2)C(=O)N1c1ccccc1 ZINC000033349949 524245109 /nfs/dbraw/zinc/24/51/09/524245109.db2.gz WKUMBBGXGMHRHC-BYCOAOMCSA-N 0 0 463.400 6.875 10 30 JKEERN Cc1cc2ccccn2c1C(=O)c1ccc(N=NC=CCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000016035394 525657074 /nfs/dbraw/zinc/65/70/74/525657074.db2.gz LMHZXMQHAZVXIU-FGPXGUKXSA-N 0 0 469.457 5.406 10 30 JKEERN Cc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccccc4)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000014359994 525967877 /nfs/dbraw/zinc/96/78/77/525967877.db2.gz VJXGSLGIXSEHLV-MIZDMFGMSA-N 0 0 460.602 7.779 10 30 JKEERN Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(CC(=O)Nc4ccc(C)cc4)c4ccccc34)S2)cc1 ZINC000020367777 525970317 /nfs/dbraw/zinc/97/03/17/525970317.db2.gz UXHJNGNWTFTEHT-MYYYXRDXSA-N 0 0 480.593 5.788 10 30 JKEERN O=C(COc1ccccc1/C=C1\S/C(=N\c2ccccc2Cl)NC1=O)Nc1ccccc1 ZINC000002753324 526987383 /nfs/dbraw/zinc/98/73/83/526987383.db2.gz HCPBPZZFZIWTMA-STZFKDTASA-N 0 0 463.946 5.249 10 30 JKEERN Clc1ccccc1CSc1nnc(SCc2ccccc2Cl)n1/N=C/c1ccccc1 ZINC000020508812 526988914 /nfs/dbraw/zinc/98/89/14/526988914.db2.gz HBXLNPGZBHZJSQ-VULFUBBASA-N 0 0 485.465 7.052 10 30 JKEERN O=C1C[C@@H](Nc2ccc(N=Nc3ccccc3)cc2)C=C1Nc1ccc(N=Nc2ccccc2)cc1 ZINC000020508925 527021018 /nfs/dbraw/zinc/02/10/18/527021018.db2.gz ALWZRSSBIWEZKW-RVPQWBPTSA-N 0 0 472.552 8.267 10 30 JKEERN O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccccc1OCc1cccc2ccccc21 ZINC000033633567 527043385 /nfs/dbraw/zinc/04/33/85/527043385.db2.gz TWQGALZCZXLNMH-XYGWBWBKSA-N 0 0 454.526 6.450 10 30 JKEERN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C31CC1 ZINC000015231199 527112297 /nfs/dbraw/zinc/11/22/97/527112297.db2.gz YOOAFJXUWGCWJM-SLKKVCIQSA-N 0 0 460.839 5.150 10 30 JKEERN O=C1[C@H](Cc2ccc(Cl)cc2)S/C(=N\N=C\c2ccc(Cl)cc2)N1Cc1ccco1 ZINC000011990663 527112471 /nfs/dbraw/zinc/11/24/71/527112471.db2.gz GINICFLKRVNSMD-FEDLLRETSA-N 0 0 458.370 5.663 10 30 JKEERN O=[N+]([O-])c1ccc(CSc2nc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3s2)cc1 ZINC000020457215 527354431 /nfs/dbraw/zinc/35/44/31/527354431.db2.gz WXFUAHUVCATRFT-WSDLNYQXSA-N 0 0 450.501 6.156 10 30 JKEERN O=[N+]([O-])c1ccc(N=NCc2c(Cl)cccc2Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000009373160 527357871 /nfs/dbraw/zinc/35/78/71/527357871.db2.gz LWCVYRWUUGUXBN-FOKLQQMPSA-N 0 0 499.763 5.802 10 30 JKEERN O=C(NC1CCCCC1)c1c2c(sc1/N=C\c1ccc(N3CCOCC3)cc1)CCCC2 ZINC000003766289 527516095 /nfs/dbraw/zinc/51/60/95/527516095.db2.gz BFSAVXXVCWWPKV-IMRQLAEWSA-N 0 0 451.636 5.277 10 30 JKEERN O=C(C=Cc1ccc(Cl)cc1)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000033380899 527608081 /nfs/dbraw/zinc/60/80/81/527608081.db2.gz UOMQZDNFNDKGBD-MDWZMJQESA-N 0 0 474.944 6.244 10 30 JKEERN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1F)c1ccccc1Br ZINC000032943418 527660475 /nfs/dbraw/zinc/66/04/75/527660475.db2.gz FQELUTKRKMTODD-UHFFFAOYSA-N 0 0 479.353 5.510 10 30 JKEERN O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000015906316 527660944 /nfs/dbraw/zinc/66/09/44/527660944.db2.gz YDZIMWJTRCHKDC-WGPBWIAQSA-N 0 0 457.455 6.257 10 30 JKEERN CCOc1cc(Br)c(/C=C2/S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC ZINC000103686029 535661963 /nfs/dbraw/zinc/66/19/63/535661963.db2.gz UCUZPEQVCKLAON-XTJABLFPSA-N 0 0 477.380 5.099 10 30 JKEERN C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C2 ZINC000256458743 574422571 /nfs/dbraw/zinc/42/25/71/574422571.db2.gz SSHDNSCEQSPWIM-CKLKAVAVSA-N 0 0 468.678 5.863 10 30 endogenous,in-man JKEERN CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013142129 555341132 /nfs/dbraw/zinc/34/11/32/555341132.db2.gz XTPDXCIYVHHMOJ-ATEMJMOBSA-N 0 0 477.977 5.109 10 30 JKEERN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@H]3[S@](C)=O)n2)cc1 ZINC000009993214 555588166 /nfs/dbraw/zinc/58/81/66/555588166.db2.gz LLOOMMQHBIFCCR-YYZPWFNASA-N 0 0 492.666 5.440 10 30 JKEERN CCOc1cc(/C=N/OC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1OCc1ccccc1C ZINC000020176028 555681817 /nfs/dbraw/zinc/68/18/17/555681817.db2.gz SLHLCFMWLBYVOK-WKULSOCRSA-N 0 0 481.976 6.199 10 30 JKEERN COc1cc(OC)cc([C@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1 ZINC000020228146 555718761 /nfs/dbraw/zinc/71/87/61/555718761.db2.gz ORJSBISMMGHMQP-REUBFRLUSA-N 0 0 461.521 5.114 10 30 JKEERN COc1cc(/C=N/OC(=O)c2ccccc2Br)ccc1OCc1c(F)cccc1Cl ZINC000020228630 555719036 /nfs/dbraw/zinc/71/90/36/555719036.db2.gz IRTIPFGVCTWFET-RPPGKUMJSA-N 0 0 492.728 6.020 10 30 JKEERN Cc1ccccc1COc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=S)c1C#N ZINC000020418656 555790997 /nfs/dbraw/zinc/79/09/97/555790997.db2.gz IOEIMTZIUWPNPE-UHFFFAOYSA-N 0 0 487.422 7.226 10 30 JKEERN C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000031165745 556393747 /nfs/dbraw/zinc/39/37/47/556393747.db2.gz CRWQCIAHDTXLKB-DWKUDBNXSA-N 0 0 468.766 8.906 10 30 biogenic JKEERN COc1ccc([C@H]2O[C@@H]2C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 ZINC000032106129 556417860 /nfs/dbraw/zinc/41/78/60/556417860.db2.gz PLPUGRMVPAHJFO-DNQXCXABSA-N 0 0 476.326 5.289 10 30 JKEERN C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1 ZINC000026835935 563036565 /nfs/dbraw/zinc/03/65/65/563036565.db2.gz WLNDANGOFVYODW-HJVSCTPZSA-N 0 0 472.710 5.600 10 30 JKEERN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000033583087 563110718 /nfs/dbraw/zinc/11/07/18/563110718.db2.gz WSHNDEMDKDTFTJ-JOCHJYFZSA-N 0 0 490.537 5.306 10 30 JKEERN C[C@H](c1ccc(C#N)cc1)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1 ZINC000035921352 563121222 /nfs/dbraw/zinc/12/12/22/563121222.db2.gz GTOMRUVXHAYDFH-DWXRJYCRSA-N 0 0 461.396 6.361 10 30 in-man JKEERN CCCCOC(=O)n1c2ccccc2nc1-c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1 ZINC000040898799 563154339 /nfs/dbraw/zinc/15/43/39/563154339.db2.gz FGQIJTLBSCNHIJ-UHFFFAOYSA-N 0 0 494.660 7.661 10 30 JKEERN COc1ccc(C=C2SC(=S)NC2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N ZINC000033683812 569630659 /nfs/dbraw/zinc/63/06/59/569630659.db2.gz MGAVMNPXNNXYLC-VIZOYTHASA-N 0 0 481.546 5.911 10 30 JKEERN CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000077312072 569705996 /nfs/dbraw/zinc/70/59/96/569705996.db2.gz AHLBNYSZXLDEJQ-YYGZZXRFSA-N 0 0 495.745 6.882 10 30 in-vitro JKEERN C=CCOc1c(Br)cc([C@@H]2Nc3c(C#N)cccc3[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1OC ZINC000085347863 569709792 /nfs/dbraw/zinc/70/97/92/569709792.db2.gz ZMUXIIWHYZGNQU-LQQCPCOJSA-N 0 0 465.391 6.191 10 30 JKEERN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000087493081 569717982 /nfs/dbraw/zinc/71/79/82/569717982.db2.gz UEBDDJDCLTYODS-PRQKWTMHSA-N 0 0 486.737 6.150 10 30 JKEERN CCCCCCCCCCc1csc([C@@]2(Br)SC=C[C@H]2c2cccs2)c1 ZINC000097972464 569748175 /nfs/dbraw/zinc/74/81/75/569748175.db2.gz RJLZJMDXIBVVRH-UGKGYDQZSA-N 0 0 469.579 9.085 10 30 JKEERN C=CCn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100053357 569752052 /nfs/dbraw/zinc/75/20/52/569752052.db2.gz DDMDGEHWESDFMT-WNAAXNPUSA-N 0 0 471.413 5.740 10 30 JKEERN COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC(C)C ZINC000100310855 569757312 /nfs/dbraw/zinc/75/73/12/569757312.db2.gz JWHCUTOZTANEQU-FUQOYWQNSA-N 0 0 464.631 6.667 10 30 JKEERN COc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c1OC ZINC000100318749 569757368 /nfs/dbraw/zinc/75/73/68/569757368.db2.gz PTQNUZIYKWRQEA-VDJWSQCXSA-N 0 0 487.419 6.013 10 30 JKEERN Fc1c(F)c(F)c(C(F)(F)[C@](F)(Br)C(F)(F)Br)c(F)c1F ZINC000100473195 569761854 /nfs/dbraw/zinc/76/18/54/569761854.db2.gz WUIPOYULXDZVKV-MRVPVSSYSA-N 0 0 457.887 5.522 10 30 JKEERN C=CCOC(=O)C1=C(C)N(Cc2ccc(F)c(F)c2)C(=O)C[C@@H]1c1ccccc1C(F)(F)F ZINC000037577386 569796287 /nfs/dbraw/zinc/79/62/87/569796287.db2.gz RUPBAFHJYCKMSN-QGZVFWFLSA-N 0 0 465.418 5.503 10 30 JKEERN Cc1cccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)c1 ZINC000037600516 569796846 /nfs/dbraw/zinc/79/68/46/569796846.db2.gz VLKWCEUMVANCFL-UHFFFAOYSA-N 0 0 459.549 5.895 10 30 JKEERN N#CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103591922 569836539 /nfs/dbraw/zinc/83/65/39/569836539.db2.gz IKUDUBVVSFKAIJ-UHFFFAOYSA-N 0 0 485.162 5.629 10 30 JKEERN CCCCCCCC/C=C\CCCCCCCC(=O)OCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000103664803 569836922 /nfs/dbraw/zinc/83/69/22/569836922.db2.gz CLFIFZLQTCKRTG-SEYXRHQNSA-O 0 0 492.658 6.407 10 30 JKEERN CC1(C)[C@H]([NH3+])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000046159142 569845208 /nfs/dbraw/zinc/84/52/08/569845208.db2.gz PDFJNRYEGQKVDI-FVYGZGRVSA-N 0 0 469.710 6.379 10 30 JKEERN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(C3=C[C@@H]4OCO[C@H]4C=C3)C2=O)cc1 ZINC000141492538 569867475 /nfs/dbraw/zinc/86/74/75/569867475.db2.gz RTKCAERUBPYNBP-BYYARECASA-N 0 0 471.644 5.822 10 30 JKEERN O=C(CCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000143191611 569867648 /nfs/dbraw/zinc/86/76/48/569867648.db2.gz ZFQZNKHKXYJIKF-UHFFFAOYSA-N 0 0 473.610 5.798 10 30 JKEERN O=C(N[C@H](NC(=S)N=C1CCCCCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl ZINC000198699254 569873853 /nfs/dbraw/zinc/87/38/53/569873853.db2.gz VBDKLDHLTGGQEQ-OAHLLOKOSA-N 0 0 489.683 6.089 10 30 JKEERN CCCCCCCC[C@H](CCCCCC)CS(=O)(=O)c1ccc(-n2[nH]c(N)cc2=O)c(Cl)c1 ZINC000198751497 569873964 /nfs/dbraw/zinc/87/39/64/569873964.db2.gz XIUGHVLKQCZQPJ-FQEVSTJZSA-N 0 0 498.133 6.460 10 30 JKEERN CC1(C)[C@H]([NH3+])CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000250854089 570079269 /nfs/dbraw/zinc/07/92/69/570079269.db2.gz PDFJNRYEGQKVDI-XKWBQVGQSA-N 0 0 469.710 6.379 10 30 JKEERN C=C(C)[C@@H](O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000261492060 570169997 /nfs/dbraw/zinc/16/99/97/570169997.db2.gz JQZGFSMFYISVKP-TZMGAMRTSA-N 0 0 484.765 7.877 10 30 biogenic JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 ZINC000261493193 570170198 /nfs/dbraw/zinc/17/01/98/570170198.db2.gz CZWQTXLSOGRWOU-JYCFQBIWSA-N 0 0 470.650 5.464 10 30 JKEERN C=CC/N=c1/sc(C)c(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(Br)cc1 ZINC000261492746 570170202 /nfs/dbraw/zinc/17/02/02/570170202.db2.gz JSHZIBFQKXDYHU-BSYVCWPDSA-N 0 0 462.800 5.412 10 30 JKEERN CCCCCCCCCCCCCCCCOC[C@H](C)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100035366 717141965 /nfs/dbraw/zinc/14/19/65/717141965.db2.gz WZGROTBWUYUNAI-DEOSSOPVSA-O 0 0 466.664 6.713 10 30 JKEERN CCCCCCCCCCCCCCCC(=O)OCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100037026 717142339 /nfs/dbraw/zinc/14/23/39/717142339.db2.gz YYLJRQSTWZBOHJ-UHFFFAOYSA-O 0 0 466.620 5.851 10 30 JKEERN C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000059205342 290667983 /nfs/dbraw/zinc/66/79/83/290667983.db2.gz JWZXELQQTJCVII-KPBOVSLYSA-N 0 0 454.695 6.261 10 30 biogenic JKEERN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1C#N ZINC000003011524 194205020 /nfs/dbraw/zinc/20/50/20/194205020.db2.gz VYZCUFCJDRSOTE-AEFFLSMTSA-N 0 0 493.942 6.253 10 30 JKEERN COc1ccc(N=C2S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(OC)cc2)cc1 ZINC000003177373 194235090 /nfs/dbraw/zinc/23/50/90/194235090.db2.gz GRCPROVMONFGAK-CDYOQBQLSA-N 0 0 487.503 6.274 10 30 JKEERN C=CCn1c2nnc(S[C@@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)n2c2ccccc2c1=O ZINC000003311317 194276885 /nfs/dbraw/zinc/27/68/85/194276885.db2.gz XVUYHSQYOSTBCR-RUZDIDTESA-N 0 0 480.593 5.563 10 30 JKEERN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=CC(Br)=Cc1ccccc1 ZINC000003373942 194306938 /nfs/dbraw/zinc/30/69/38/194306938.db2.gz CDBJDCXPJGIOAM-XVSKSGLCSA-N 0 0 454.180 5.811 10 30 JKEERN O=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000003660031 194354748 /nfs/dbraw/zinc/35/47/48/194354748.db2.gz XZPAFOFUTLYOOF-BHGWPJFGSA-N 0 0 494.128 6.634 10 30 JKEERN CCCCCCCC/C=C/CCCCCCCCCCCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000059568302 195410501 /nfs/dbraw/zinc/41/05/01/195410501.db2.gz OAIMCOVCQPCMLS-ZUCPIXAKSA-N 0 0 455.749 6.888 10 30 JKEERN FC(F)(F)c1cccc(NN=Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c1 ZINC000095719297 129920257 /nfs/dbraw/zinc/92/02/57/129920257.db2.gz IDPQNMGTGSLVGB-WXMAUWIXSA-N 0 0 466.303 7.449 10 30 JKEERN O=C(CSc1nc2ccc(/N=C\c3cccc([N+](=O)[O-])c3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000102867840 130340700 /nfs/dbraw/zinc/34/07/00/130340700.db2.gz HQSHUSWYIHLRFH-FMCGGJTJSA-N 0 0 493.526 5.594 10 30 JKEERN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1C ZINC000102980133 130435243 /nfs/dbraw/zinc/43/52/43/130435243.db2.gz FNRAOWJJJZBTDH-MLIREZTKSA-N 0 0 481.927 5.814 10 30 JKEERN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O ZINC000033306012 518264408 /nfs/dbraw/zinc/26/44/08/518264408.db2.gz YJLCQZMCWIDSLO-IWIPYMOSSA-N 0 0 460.530 5.482 10 30 JKEERN C#CCOc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1Cl ZINC000033349479 518314759 /nfs/dbraw/zinc/31/47/59/518314759.db2.gz VSLNGBCPKOHOAQ-FWQMUXTHSA-N 0 0 475.353 5.026 10 30 JKEERN C/C(=C\C=C(Cl)Cl)CS/C(=N/C#N)S/C=C\C(=O)c1ccc(Br)cc1 ZINC000033376573 518437532 /nfs/dbraw/zinc/43/75/32/518437532.db2.gz GPQAWPIENHKXAO-UJRQMXBRSA-N 0 0 476.248 6.714 10 30 JKEERN C=CC(C)(C)c1[nH]c2c(cc(CC=C(C)C)cc2CC=C(C)C)c1C[C@@H]1NC(=O)[C@H](C)NC1=O ZINC000015149223 518681712 /nfs/dbraw/zinc/68/17/12/518681712.db2.gz DIKMWTRJIZQJMY-CYFREDJKSA-N 0 0 461.650 5.195 10 30 biogenic JKEERN C=CC(C)(C)c1[nH]c2c(cc(CC=C(C)C)cc2CC=C(C)C)c1C[C@H]1NC(=O)[C@@H](C)NC1=O ZINC000015149221 518682588 /nfs/dbraw/zinc/68/25/88/518682588.db2.gz DIKMWTRJIZQJMY-NTKDMRAZSA-N 0 0 461.650 5.195 10 30 JKEERN C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OC ZINC000091351720 519013924 /nfs/dbraw/zinc/01/39/24/519013924.db2.gz FOKGXKWGEZZPBR-FMIVXFBMSA-N 0 0 493.567 5.816 10 30 JKEERN CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc([N+](=O)[O-])cc3)c(N)c2[C@H]1c1sccc1C ZINC000020426911 519368041 /nfs/dbraw/zinc/36/80/41/519368041.db2.gz MACDYFNEEDYACB-INIZCTEOSA-N 0 0 453.545 5.260 10 30 JKEERN CC(=O)C1=C(C)Nc2sc(C(=O)c3cc(Cl)ccc3Cl)c(N)c2[C@@H]1c1sccc1C ZINC000020426899 519368873 /nfs/dbraw/zinc/36/88/73/519368873.db2.gz GLFIDNUIWFZUMS-MRXNPFEDSA-N 0 0 477.438 6.658 10 30 JKEERN CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc([N+](=O)[O-])cc3)c(N)c2[C@@H]1c1sccc1C ZINC000020426907 519368949 /nfs/dbraw/zinc/36/89/49/519368949.db2.gz MACDYFNEEDYACB-MRXNPFEDSA-N 0 0 453.545 5.260 10 30 JKEERN CC(=O)Nc1cccc(/C(C)=N/n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\Cc2ccccc2)c1 ZINC000012311768 519735844 /nfs/dbraw/zinc/73/58/44/519735844.db2.gz KEGLGHSLGRGDFQ-JQINRHCLSA-N 0 0 485.569 5.456 10 30 JKEERN CCCC/N=C(\c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1)c1ccccc1 ZINC000012419341 519887105 /nfs/dbraw/zinc/88/71/05/519887105.db2.gz KIYQICFTZOXCPQ-OLFWJLLRSA-N 0 0 471.626 6.641 10 30 JKEERN CCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]2OC(=O)C[C@H]12 ZINC000066331763 519916422 /nfs/dbraw/zinc/91/64/22/519916422.db2.gz HYJKNKGASGCZIZ-PKNULJTJSA-N 0 0 482.523 5.781 10 30 JKEERN CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO ZINC000085809062 519995563 /nfs/dbraw/zinc/99/55/63/519995563.db2.gz QAJHAMGOPUEFRR-NDEPHWFRSA-N 0 0 470.779 8.265 10 30 JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(Cl)cc3Cl)c(C)c2s1 ZINC000078400643 520182862 /nfs/dbraw/zinc/18/28/62/520182862.db2.gz IHTLRPXMISDTQI-RPPGKUMJSA-N 0 0 465.406 6.435 10 30 JKEERN CCOC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000033345205 520395624 /nfs/dbraw/zinc/39/56/24/520395624.db2.gz IDFDGAIWWQYROB-SLMZUGIISA-N 0 0 477.977 5.669 10 30 JKEERN CCOc1cc(/C=C2/CC/C(=C/c3ccc(OC(F)F)c(OCC)c3)C2=O)ccc1OC(F)F ZINC000035678359 520623223 /nfs/dbraw/zinc/62/32/23/520623223.db2.gz NQFLXQCQKWVXFH-WHYMJUELSA-N 0 0 480.454 6.517 10 30 JKEERN CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Cl)c1O ZINC000033380581 520625548 /nfs/dbraw/zinc/62/55/48/520625548.db2.gz RZYDSFAANMOMGZ-OQLLNIDSSA-N 0 0 453.745 5.098 10 30 JKEERN CCOc1ccc(/N=C2/S/C(=C/c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000033349462 520859866 /nfs/dbraw/zinc/85/98/66/520859866.db2.gz UIZWLHCTYPAEFZ-KZWMQRDFSA-N 0 0 465.402 6.415 10 30 JKEERN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1C=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000016249432 520895241 /nfs/dbraw/zinc/89/52/41/520895241.db2.gz ALZXWBKJJOMNHK-YBEGLDIGSA-N 0 0 476.323 5.486 10 30 JKEERN CCOC(=O)c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000022001327 521461801 /nfs/dbraw/zinc/46/18/01/521461801.db2.gz GBBOESBQZPXLPQ-BUVRLJJBSA-N 0 0 488.359 5.144 10 30 JKEERN CCCN(Cc1cc(NC(=O)Nc2ccc(C#N)cc2)ccc1N(C)C)C(=O)c1ccc(F)cc1 ZINC000034921794 521681117 /nfs/dbraw/zinc/68/11/17/521681117.db2.gz ZLCLJOVHSDBACN-UHFFFAOYSA-N 0 0 473.552 5.460 10 30 JKEERN CC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1)c1ccccc1 ZINC000034734366 521868715 /nfs/dbraw/zinc/86/87/15/521868715.db2.gz XJLYGTMJCRMJID-AREMUKBSSA-N 0 0 452.558 5.523 10 30 JKEERN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c(Br)cc1O ZINC000033348830 521952847 /nfs/dbraw/zinc/95/28/47/521952847.db2.gz IUFHPQZYMPBHMP-FYCBZXFJSA-N 0 0 481.371 5.972 10 30 JKEERN COc1cc(OC)c(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Br ZINC000020227949 522788340 /nfs/dbraw/zinc/78/83/40/522788340.db2.gz ZYMWSGHBWBOYKH-VIZOYTHASA-N 0 0 488.190 5.665 10 30 JKEERN COc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)=CC(=O)[C@@H]3CC(=O)NCCC(C)C)cc1 ZINC000015732122 523245434 /nfs/dbraw/zinc/24/54/34/523245434.db2.gz HIEREPBYQKYJLE-QHCPKHFHSA-N 0 0 471.601 5.478 10 30 JKEERN COc1ccc(OC)c(/C=C2\CC(C(C)(C)C)C/C(=C/c3cc(OC)ccc3OC)C2=O)c1 ZINC000016322753 524800956 /nfs/dbraw/zinc/80/09/56/524800956.db2.gz GYQBVWMBQVVKTJ-AYRZQKSOSA-N 0 0 450.575 6.213 10 30 JKEERN Cc1cc2c(c(C)c1)NC(=O)C2=NNc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 ZINC000025146217 525589865 /nfs/dbraw/zinc/58/98/65/525589865.db2.gz DNGMDBQEHHOXHW-MHZLTWQESA-N 0 0 488.591 5.786 10 30 JKEERN Cc1c(C)c(C)c(CS/C(=N/c2cc(Cl)ccc2Cl)N2CCOCC2)c(C)c1C ZINC000012369419 525673795 /nfs/dbraw/zinc/67/37/95/525673795.db2.gz DWCKCBDPIZIWAY-WNAAXNPUSA-N 0 0 451.463 6.789 10 30 JKEERN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000021946764 526430881 /nfs/dbraw/zinc/43/08/81/526430881.db2.gz STVGAHHHOOXSQE-KYPHJKQUSA-N 0 0 470.359 6.403 10 30 JKEERN N#CCOc1ccc(Br)cc1/C=C1/S/C(=N/c2ccc(Cl)cc2Cl)NC1=O ZINC000013914789 526473233 /nfs/dbraw/zinc/47/32/33/526473233.db2.gz UCEBBBWYQOBOMI-LZYBPNLTSA-N 0 0 483.174 5.550 10 30 JKEERN N#Cc1ccccc1Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378390 526739066 /nfs/dbraw/zinc/73/90/66/526739066.db2.gz XKSMLJFYAXNVJQ-UHFFFAOYSA-N 0 0 459.983 6.286 10 30 JKEERN O=C1/C(=N\c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000015225561 526949323 /nfs/dbraw/zinc/94/93/23/526949323.db2.gz DAIYFTGUNSEHNJ-MKFPQRGTSA-N 0 0 495.520 6.224 10 30 JKEERN O=C1C[C@H](Nc2ccc(N=Nc3ccccc3)cc2)C=C1Nc1ccc(N=Nc2ccccc2)cc1 ZINC000020508928 527030755 /nfs/dbraw/zinc/03/07/55/527030755.db2.gz ALWZRSSBIWEZKW-KCGBXKOLSA-N 0 0 472.552 8.267 10 30 JKEERN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000020494564 527042598 /nfs/dbraw/zinc/04/25/98/527042598.db2.gz MBTBHOLUWAGNEW-BKUYFWCQSA-N 0 0 465.918 5.719 10 30 JKEERN O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccc(-c2cccc(Br)c2)o1 ZINC000020494555 527045396 /nfs/dbraw/zinc/04/53/96/527045396.db2.gz PYERKJTVCVIXOR-WQRHYEAKSA-N 0 0 459.752 6.254 10 30 JKEERN O=C(/C=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc(Cl)c(Cl)c1 ZINC000033376465 527654238 /nfs/dbraw/zinc/65/42/38/527654238.db2.gz YRGMJEIRNURQHA-DJWKRKHSSA-N 0 0 479.203 8.187 10 30 JKEERN COC(=O)c1ccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1 ZINC000103601195 536783514 /nfs/dbraw/zinc/78/35/14/536783514.db2.gz KJOBINYFTWNEJV-UHFFFAOYSA-N 0 0 490.294 5.336 10 30 JKEERN CCOc1ccc(/N=C/c2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020176296 555681977 /nfs/dbraw/zinc/68/19/77/555681977.db2.gz QNFDQUFEOARUQB-BUVRLJJBSA-N 0 0 473.392 5.708 10 30 JKEERN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000020530376 555797191 /nfs/dbraw/zinc/79/71/91/555797191.db2.gz DRPOSLSPXQMLAX-UHFFFAOYSA-N 0 0 482.608 7.929 10 30 JKEERN COc1ccc([C@@H]2O[C@@H]2C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 ZINC000032106126 556417944 /nfs/dbraw/zinc/41/79/44/556417944.db2.gz PLPUGRMVPAHJFO-BJKOFHAPSA-N 0 0 476.326 5.289 10 30 JKEERN CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC ZINC000070454110 560048657 /nfs/dbraw/zinc/04/86/57/560048657.db2.gz ZCKYIMVVSFEAIM-UHFFFAOYSA-N 0 0 487.769 9.624 10 30 biogenic,in-vitro JKEERN CCCCCCCCCCCCCCCC(O)=CC(=O)CCCCCCCCCCCCC ZINC000008221063 560207698 /nfs/dbraw/zinc/20/76/98/560207698.db2.gz LZBJUTTUMRSJBP-UHFFFAOYSA-N 0 0 464.819 10.697 10 30 in-vitro JKEERN N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1 ZINC000029211435 563098573 /nfs/dbraw/zinc/09/85/73/563098573.db2.gz JAUARQFUHQYXHN-UHFFFAOYSA-N 0 0 497.986 5.098 10 30 JKEERN C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@H]3[C@@H](C)CCC(=O)N2CCCCC2)C[C@@H](O)C[C@@H]1O ZINC000030690938 563107815 /nfs/dbraw/zinc/10/78/15/563107815.db2.gz DXWZPQRKPXFQGC-RWXJNLLESA-N 0 0 455.683 5.556 10 30 in-man JKEERN C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC(=O)N2CCCCC2)C[C@@H](O)C[C@@H]1O ZINC000030690943 563107837 /nfs/dbraw/zinc/10/78/37/563107837.db2.gz DXWZPQRKPXFQGC-BRQCMSNFSA-N 0 0 455.683 5.556 10 30 in-man JKEERN C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)C1(C)C ZINC000034892357 563117426 /nfs/dbraw/zinc/11/74/26/563117426.db2.gz VCECPHFVMGWDQP-GTIFVZAHSA-N 0 0 454.651 5.661 10 30 JKEERN CCOC(=O)n1c2ccccc2nc1-c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1 ZINC000040898796 563154359 /nfs/dbraw/zinc/15/43/59/563154359.db2.gz MITLHYYERDZTNK-UHFFFAOYSA-N 0 0 466.606 6.881 10 30 JKEERN CCCCCCCCCCCCCCCC(O)(P(=O)(OC)OC)P(=O)(OC)OC ZINC000043706290 563170983 /nfs/dbraw/zinc/17/09/83/563170983.db2.gz YSKGSNGRNMZIDI-UHFFFAOYSA-N 0 0 458.513 7.086 10 30 JKEERN CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 ZINC000049878197 563204500 /nfs/dbraw/zinc/20/45/00/563204500.db2.gz XJUYJAIYKWBPLY-UHFFFAOYSA-N 0 0 496.824 10.039 10 30 endogenous,in-man JKEERN CCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000049878390 563204507 /nfs/dbraw/zinc/20/45/07/563204507.db2.gz UAAQNVPRPAOIGO-FWEHEUNISA-N 0 0 495.745 6.882 10 30 JKEERN CO/N=C(\C(=O)OC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000065748984 569676726 /nfs/dbraw/zinc/67/67/26/569676726.db2.gz NVIWFRIOSCYADR-FAJYDZGRSA-N 0 0 457.555 5.071 10 30 in-vitro JKEERN CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000072399732 569703623 /nfs/dbraw/zinc/70/36/23/569703623.db2.gz AOQIVBOEDICQDB-KNWHVVHCSA-N 0 0 458.727 8.041 10 30 in-vitro JKEERN CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000072400272 569703669 /nfs/dbraw/zinc/70/36/69/569703669.db2.gz NEGQHKSYEYVFTD-HSZRJFAPSA-O 0 0 496.646 5.212 10 30 in-vitro JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(C)c2s1 ZINC000078400674 569706135 /nfs/dbraw/zinc/70/61/35/569706135.db2.gz LFDHZBHBDCERAY-MZJWZYIUSA-N 0 0 459.015 6.560 10 30 JKEERN CCCCCCCCCCCCCCCCc1cc(-c2cccs2)sc1-c1cccs1 ZINC000097972461 569748191 /nfs/dbraw/zinc/74/81/91/569748191.db2.gz SXBVMIADBMOHGC-UHFFFAOYSA-N 0 0 472.829 11.229 10 30 JKEERN Fc1c2c(c(F)c(F)c1F)C(C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F ZINC000097972970 569748193 /nfs/dbraw/zinc/74/81/93/569748193.db2.gz RTIIMQBZZBZVAZ-UHFFFAOYSA-N 0 0 498.107 6.617 10 30 JKEERN CCCCCCCCCCc1csc([C@]2(Br)SC=C[C@H]2c2cccs2)c1 ZINC000097972465 569748220 /nfs/dbraw/zinc/74/82/20/569748220.db2.gz RJLZJMDXIBVVRH-SIKLNZKXSA-N 0 0 469.579 9.085 10 30 JKEERN CCCCCCCCCCCC(=O)OC(COCc1ccccc1)COCc1ccccc1 ZINC000100018232 569751418 /nfs/dbraw/zinc/75/14/18/569751418.db2.gz HMRAWECRZFFMJY-UHFFFAOYSA-N 0 0 454.651 7.253 10 30 JKEERN FC(F)(F)[C@@]1(F)OC(F)(F)[C@@](F)(C(F)(F)F)OC(F)(F)[C@](F)(C(F)(F)F)OC1(F)F ZINC000100041842 569751836 /nfs/dbraw/zinc/75/18/36/569751836.db2.gz UEXDCEZOKVSKBM-RBVZJJKUSA-N 0 0 498.060 5.513 10 30 JKEERN CCCCCCCCCCCC[C@@H](CC(Cl)(Cl)C(=O)c1ccccc1)Oc1ccccc1 ZINC000100049392 569751885 /nfs/dbraw/zinc/75/18/85/569751885.db2.gz BJBICRAWROCYGL-SANMLTNESA-N 0 0 477.516 9.192 10 30 JKEERN CC(C)(C)c1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(C(C)(C)C)c1O ZINC000100073467 569752404 /nfs/dbraw/zinc/75/24/04/569752404.db2.gz LSFXUWHTXBEZAF-FDAWAROLSA-N 0 0 494.745 7.741 10 30 JKEERN FC(F)(F)C(F)(OC(F)(F)[C@](F)(I)C(F)(F)F)C(F)(F)F ZINC000100473640 569761841 /nfs/dbraw/zinc/76/18/41/569761841.db2.gz CMXKXUHPHNWSIF-PVQJCKRUSA-N 0 0 461.943 5.049 10 30 JKEERN CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000102435416 569813137 /nfs/dbraw/zinc/81/31/37/569813137.db2.gz GMGCMNWFYNXCMN-HKOYGPOVSA-N 0 0 453.673 7.449 10 30 JKEERN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1C ZINC000102980130 569830327 /nfs/dbraw/zinc/83/03/27/569830327.db2.gz FNRAOWJJJZBTDH-TYPSIBJGSA-N 0 0 481.927 5.814 10 30 JKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccccc1Br ZINC000103550773 569836085 /nfs/dbraw/zinc/83/60/85/569836085.db2.gz QTYGADBZUNSXKC-UHFFFAOYSA-N 0 0 455.061 5.931 10 30 JKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccccc1Br ZINC000103550888 569836137 /nfs/dbraw/zinc/83/61/37/569836137.db2.gz YCOWDRQZLSADPZ-UHFFFAOYSA-N 0 0 487.078 6.270 10 30 JKEERN COc1ccc(-c2ccc(OC(=O)[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc2)cc1 ZINC000106517816 569854201 /nfs/dbraw/zinc/85/42/01/569854201.db2.gz WXEQCFYIYKVVIZ-OAHLLOKOSA-N 0 0 479.270 5.837 10 30 JKEERN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(C3=C[C@@H]4OCO[C@@H]4C=C3)C2=O)cc1 ZINC000141492188 569867507 /nfs/dbraw/zinc/86/75/07/569867507.db2.gz RTKCAERUBPYNBP-WDOSNKBOSA-N 0 0 471.644 5.822 10 30 JKEERN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(C3=C[C@H]4OCO[C@@H]4C=C3)C2=O)cc1 ZINC000141491993 569867515 /nfs/dbraw/zinc/86/75/15/569867515.db2.gz RTKCAERUBPYNBP-VDORGGRHSA-N 0 0 471.644 5.822 10 30 JKEERN CC(C)(C)[C@@H]1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000253495611 570100075 /nfs/dbraw/zinc/10/00/75/570100075.db2.gz KMSRZQWUGNAALE-UWZSZBQTSA-N 0 0 488.263 7.704 10 30 JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@H]3CC[C@H]2C1 ZINC000261493194 570170209 /nfs/dbraw/zinc/17/02/09/570170209.db2.gz CZWQTXLSOGRWOU-NUYBHHIRSA-N 0 0 470.650 5.464 10 30 JKEERN CCCCCCCCCCCCCCCCOC[C@H](CO)O[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000100035282 717141980 /nfs/dbraw/zinc/14/19/80/717141980.db2.gz ZWCOPPRFZZTDQH-DEOSSOPVSA-O 0 0 482.663 5.685 10 30 JKEERN CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000059205359 290690490 /nfs/dbraw/zinc/69/04/90/290690490.db2.gz NHGYTKMVBMBCNA-IFMVJOGVSA-N 0 0 470.694 5.664 10 30 biogenic JKEERN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1C#N ZINC000003011520 194204963 /nfs/dbraw/zinc/20/49/63/194204963.db2.gz VYZCUFCJDRSOTE-SJLPKXTDSA-N 0 0 493.942 6.253 10 30 JKEERN CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1 ZINC000003097173 194225404 /nfs/dbraw/zinc/22/54/04/194225404.db2.gz MHHVLLKKEPBKCJ-RWPZCVJISA-N 0 0 494.085 7.556 10 30 JKEERN Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O ZINC000003220089 194241913 /nfs/dbraw/zinc/24/19/13/194241913.db2.gz APIWYYKQFNZNBZ-MUFRIFMGSA-N 0 0 480.597 5.102 10 30 JKEERN C=CCn1c2nnc(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2c2ccccc2c1=O ZINC000003343328 194291580 /nfs/dbraw/zinc/29/15/80/194291580.db2.gz GMCSNPUGORSARM-RUZDIDTESA-N 0 0 491.576 5.428 10 30 JKEERN Cc1ccc([C@@H]2c3c(N)c(C#N)c(N)nc3N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000096336130 130073183 /nfs/dbraw/zinc/07/31/83/130073183.db2.gz UWSLPOMWYJBQGB-QFIPXVFZSA-N 0 0 464.573 5.048 10 30 JKEERN CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@H]2c1ccccc1Cl ZINC000096336126 130073198 /nfs/dbraw/zinc/07/31/98/130073198.db2.gz BEYOASJZDSKWKS-NRFANRHFSA-N 0 0 484.991 5.393 10 30 JKEERN Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102919818 130390352 /nfs/dbraw/zinc/39/03/52/130390352.db2.gz FTTKFDCSVAEVNL-MTYFETLKSA-N 0 0 495.575 5.611 10 30 JKEERN O=C1/C(=C\c2ccc(F)cc2F)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 ZINC000103732522 130657645 /nfs/dbraw/zinc/65/76/45/130657645.db2.gz QJKHADUKBFNNNX-PQIBTFCQSA-N 0 0 480.448 5.231 10 30 JKEERN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cc(OC)ccc1OC)C2 ZINC000012327126 518251844 /nfs/dbraw/zinc/25/18/44/518251844.db2.gz FYWUZTDJSAZJFZ-UHFFFAOYSA-N 0 0 477.582 5.178 10 30 JKEERN C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@H]2[C@@](C)(COC(=O)/C=C/c3ccc(O)cc3)CCC[C@]12C ZINC000066124199 518669686 /nfs/dbraw/zinc/66/96/86/518669686.db2.gz LXORINFASUBZBQ-JXZRNQGZSA-N 0 0 452.635 6.445 10 30 biogenic JKEERN C=CCN(C(=O)c1ccc(-c2ccccc2)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C ZINC000035868671 518737060 /nfs/dbraw/zinc/73/70/60/518737060.db2.gz VTIDRBVPDBROSW-OAQYLSRUSA-N 0 0 472.585 5.385 10 30 JKEERN C=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)Nc1ccccc1Br ZINC000035729270 518788416 /nfs/dbraw/zinc/78/84/16/518788416.db2.gz NKHZCLSVLJCGKU-UHFFFAOYSA-N 0 0 454.368 5.528 10 30 JKEERN CC(C)(C)OC(=O)n1cc2c3c1cccc3[C@H]1C[C@@H](CS)CN(C(=O)OC(C)(C)C)[C@@H]1C2 ZINC000035636601 518863663 /nfs/dbraw/zinc/86/36/63/518863663.db2.gz OVSOIXYJEIMWFY-XFQXTVEOSA-N 0 0 458.624 5.620 10 30 in-vitro JKEERN CC(=O)C1=C(C)Nc2sc(C(=O)c3cc(Cl)ccc3Cl)c(N)c2[C@@H]1c1ccccc1 ZINC000020568904 519368209 /nfs/dbraw/zinc/36/82/09/519368209.db2.gz ZKAYYROSXNFHQX-GOSISDBHSA-N 0 0 457.382 6.289 10 30 JKEERN CC(=O)Nc1ccc(/C=C2/S/C(=N\c3cccc4ccccc43)N(Cc3ccccc3F)C2=O)cc1 ZINC000033413387 519709201 /nfs/dbraw/zinc/70/92/01/519709201.db2.gz ITNPJBHVPAMALW-AYOZRVFHSA-N 0 0 495.579 6.742 10 30 JKEERN CCC1C/C(=C/c2cccc(Br)c2)C(=O)/C(=C\c2cccc(Br)c2)C1 ZINC000020581266 519849669 /nfs/dbraw/zinc/84/96/69/519849669.db2.gz MWEKATHLTNDNCZ-ZAORYEFMSA-N 0 0 460.209 7.068 10 30 JKEERN CCCCCCCCCCCCCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccccn2)N1 ZINC000033354777 519987694 /nfs/dbraw/zinc/98/76/94/519987694.db2.gz DVRSTAVPJSRBIF-HSZRJFAPSA-N 0 0 455.565 6.626 10 30 JKEERN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1I ZINC000003213722 520270589 /nfs/dbraw/zinc/27/05/89/520270589.db2.gz ICAWYDXOWFZRSM-UHFFFAOYSA-N 0 0 476.354 5.691 10 30 JKEERN CCCOc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)cc1OCC ZINC000013915033 520290727 /nfs/dbraw/zinc/29/07/27/520290727.db2.gz OZZOEVAEIHQAHX-UYRXBGFRSA-N 0 0 475.408 5.837 10 30 JKEERN CC1=C(CC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O ZINC000014883348 520840782 /nfs/dbraw/zinc/84/07/82/520840782.db2.gz XOQNYHSBHIIJMQ-ISJGIBHGSA-N 0 0 452.723 9.238 10 30 endogenous,in-man JKEERN CC1=C(CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O ZINC000014883346 520840869 /nfs/dbraw/zinc/84/08/69/520840869.db2.gz XOQNYHSBHIIJMQ-UBFVSLLYSA-N 0 0 452.723 9.238 10 30 endogenous,in-man JKEERN CC1=C(CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O ZINC000014883354 520841456 /nfs/dbraw/zinc/84/14/56/520841456.db2.gz XOQNYHSBHIIJMQ-CCDWMCETSA-N 0 0 452.723 9.238 10 30 endogenous,in-man JKEERN CCOc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(OCC)cc3)C2=O)cc1 ZINC000033922074 520847066 /nfs/dbraw/zinc/84/70/66/520847066.db2.gz MDGORKHUSIPFBI-WCOOBMQKSA-N 0 0 453.582 6.036 10 30 JKEERN CCOc1ccc(/N=C2/S/C(=C/c3cc(Br)ccc3OC)C(=O)N2CC)cc1 ZINC000033293844 520858546 /nfs/dbraw/zinc/85/85/46/520858546.db2.gz DJLMJDAGJYTGJI-TZIVZOBOSA-N 0 0 461.381 5.480 10 30 JKEERN CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccccc1[N+](=O)[O-] ZINC000009561891 521038569 /nfs/dbraw/zinc/03/85/69/521038569.db2.gz VRHBSZBHUBGMLI-QJGDDPETSA-N 0 0 468.579 5.361 10 30 JKEERN CCCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000033349467 521698191 /nfs/dbraw/zinc/69/81/91/521698191.db2.gz SGQZZRVDTCAAQC-NFVLHAOASA-N 0 0 475.408 5.870 10 30 JKEERN CCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)S/C1=N/c1ccc(OCC)cc1 ZINC000033693158 521698332 /nfs/dbraw/zinc/69/83/32/521698332.db2.gz ZJQBRSVDOQCSKV-CXJLONCNSA-N 0 0 489.641 6.515 10 30 JKEERN COC(=O)c1ccc(/N=C2/S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 ZINC000033293871 521939161 /nfs/dbraw/zinc/93/91/61/521939161.db2.gz UOQTXXNRSYUUQR-CSBWODFHSA-N 0 0 483.549 5.158 10 30 JKEERN COC(=O)c1ccc(/N=C2/S/C(=C/c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 ZINC000001012366 521939829 /nfs/dbraw/zinc/93/98/29/521939829.db2.gz JLSSTZQUSZFUGI-YWIDBZNQSA-N 0 0 463.534 5.254 10 30 JKEERN COc1cc(/C=C2/C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F ZINC000020568629 521948613 /nfs/dbraw/zinc/94/86/13/521948613.db2.gz IGMLVIBGKJFADA-UFHKXGTISA-N 0 0 454.513 6.121 10 30 JKEERN COc1cc(/C=C2/C[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F ZINC000001460596 521949658 /nfs/dbraw/zinc/94/96/58/521949658.db2.gz IGMLVIBGKJFADA-JBUUTELESA-N 0 0 454.513 6.121 10 30 JKEERN COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000015525400 521984638 /nfs/dbraw/zinc/98/46/38/521984638.db2.gz QCJZVENBHBGEEZ-TURZUDJPSA-N 0 0 453.498 6.355 10 30 JKEERN COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000018197569 522970823 /nfs/dbraw/zinc/97/08/23/522970823.db2.gz SWLASURCSBGGDK-MQNRADLISA-N 0 0 463.555 5.438 10 30 JKEERN COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000018197565 522971165 /nfs/dbraw/zinc/97/11/65/522971165.db2.gz SWLASURCSBGGDK-BZQUYTCOSA-N 0 0 463.555 5.438 10 30 JKEERN Cc1cc(C(=O)ONC(=N)c2cccc(Cl)c2Cl)nn1Cc1c(Cl)cccc1Cl ZINC000012370049 524194588 /nfs/dbraw/zinc/19/45/88/524194588.db2.gz CJTQJWOEURMNNX-UHFFFAOYSA-N 0 0 472.159 5.331 10 30 JKEERN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)o1 ZINC000020352846 525559816 /nfs/dbraw/zinc/55/98/16/525559816.db2.gz LPWRDQYRWVKMMR-ZDLGFXPLSA-N 0 0 474.325 6.362 10 30 JKEERN N#CCOc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(Cl)cc2Cl)NC1=O ZINC000015931931 526473508 /nfs/dbraw/zinc/47/35/08/526473508.db2.gz UCEBBBWYQOBOMI-PXNMLYILSA-N 0 0 483.174 5.550 10 30 JKEERN N#Cc1ccccc1Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000020378694 526738185 /nfs/dbraw/zinc/73/81/85/526738185.db2.gz AEIYIVBEOTUFIJ-UHFFFAOYSA-N 0 0 459.983 6.286 10 30 JKEERN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000033628249 527043702 /nfs/dbraw/zinc/04/37/02/527043702.db2.gz GLOKEAOXGWAVPO-BOPFTXTBSA-N 0 0 482.314 6.695 10 30 JKEERN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NC1C[C@@H](c2ccccc2)Oc2ccccc21 ZINC000033040387 527327213 /nfs/dbraw/zinc/32/72/13/527327213.db2.gz OMUSSILTNXUGQN-ZWXNIRCYSA-N 0 0 472.379 5.862 10 30 JKEERN O=C(/C=C/[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]2OC(=O)C[C@H]12)CCc1ccccc1 ZINC000066331770 527600281 /nfs/dbraw/zinc/60/02/81/527600281.db2.gz IKVNJBXCGFXOJM-FRYMLLMQSA-N 0 0 480.560 5.589 10 30 JKEERN CCNc1ccc2c(c1)Oc1cc(N(CC)CC)ccc1[C@]2(C#N)c1ccccc1C(=O)OCC ZINC000096347850 535525686 /nfs/dbraw/zinc/52/56/86/535525686.db2.gz IBXOXHJVLGIJDV-GDLZYMKVSA-N 0 0 469.585 6.105 10 30 JKEERN CC1(C)SC(=S)N(N=Cc2ccco2)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003092618 554425850 /nfs/dbraw/zinc/42/58/50/554425850.db2.gz OHKLIOWMGRBWJC-AWEZNQCLSA-N 0 0 459.380 5.282 10 30 JKEERN CCOc1ccc2nc(SCC(=N)NOC(=O)[C@H](C)Oc3ccc(Cl)cc3C)sc2c1 ZINC000020177670 555683418 /nfs/dbraw/zinc/68/34/18/555683418.db2.gz MWUBYFBEAGEPCE-ZDUSSCGKSA-N 0 0 480.011 5.032 10 30 JKEERN N#Cc1ccc(C(=O)N2CCN(C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023435270 556058070 /nfs/dbraw/zinc/05/80/70/556058070.db2.gz VVTIEGQDALFDJY-SANMLTNESA-N 0 0 495.957 5.206 10 30 JKEERN O=[N+]([O-])c1ccc(N=NC(N=Nc2ccc(I)cc2)c2ccccc2)cc1 ZINC000012957379 556161956 /nfs/dbraw/zinc/16/19/56/556161956.db2.gz FVFWUNAWQMROIF-ODHVPASWSA-N 0 0 471.258 5.757 10 30 JKEERN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C ZINC000003978295 562931399 /nfs/dbraw/zinc/93/13/99/562931399.db2.gz VOUDTVRGPAGHGA-FYIPZNGNSA-N 0 0 466.574 5.350 10 30 in-vitro JKEERN CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008214689 562938942 /nfs/dbraw/zinc/93/89/42/562938942.db2.gz LTGBMQYUNNUCHA-DQUDHZTESA-N 0 0 484.721 7.530 10 30 in-man JKEERN C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O ZINC000014711641 563006286 /nfs/dbraw/zinc/00/62/86/563006286.db2.gz KTAQQSUPNZAWEY-XDHUDOTRSA-N 0 0 452.547 5.913 10 30 biogenic,in-vitro JKEERN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000033583085 563110715 /nfs/dbraw/zinc/11/07/15/563110715.db2.gz WSHNDEMDKDTFTJ-QFIPXVFZSA-N 0 0 490.537 5.306 10 30 JKEERN C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O ZINC000039166559 563136320 /nfs/dbraw/zinc/13/63/20/563136320.db2.gz RFQHCLMGLJGZNV-UXXOMSPDSA-N 0 0 474.707 5.801 10 30 in-man JKEERN COC(=O)n1c2ccccc2nc1-c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1 ZINC000040407960 563140370 /nfs/dbraw/zinc/14/03/70/563140370.db2.gz JDRFPSKCRXFTCB-UHFFFAOYSA-N 0 0 452.579 6.491 10 30 JKEERN O[C@H](CN(Cc1cccc(OC(F)(F)F)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000043888795 563171202 /nfs/dbraw/zinc/17/12/02/563171202.db2.gz XFXPUWOLCHWDGB-MRXNPFEDSA-N 0 0 477.323 5.409 10 30 JKEERN CC(C)c1ccc(CN2CCCN(c3ccc(NC(=O)c4cccc(C#N)c4)cc3)C2=O)cc1 ZINC000034734706 569653708 /nfs/dbraw/zinc/65/37/08/569653708.db2.gz QUQWIIRDEHZDDS-UHFFFAOYSA-N 0 0 452.558 5.766 10 30 JKEERN CCCCCCCCc1ccc(CC[C@@](CO)(COC(C)=O)NC(=O)OCc2ccccc2)cc1 ZINC000072399331 569703663 /nfs/dbraw/zinc/70/36/63/569703663.db2.gz HBCMAEYSNRMDSJ-GDLZYMKVSA-N 0 0 483.649 5.743 10 30 in-vitro JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3cc(C)ccc3C(C)C)c(C)c2s1 ZINC000078400633 569706170 /nfs/dbraw/zinc/70/61/70/569706170.db2.gz YNFVLTURKRSXMG-OGLMXYFKSA-N 0 0 452.624 6.560 10 30 JKEERN N#Cc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3ccccc3)c2)cc1 ZINC000035722803 569708085 /nfs/dbraw/zinc/70/80/85/569708085.db2.gz FSMZQOUULQWYRX-UHFFFAOYSA-N 0 0 453.546 5.123 10 30 JKEERN C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC ZINC000096023885 569732012 /nfs/dbraw/zinc/73/20/12/569732012.db2.gz TWFMQZXDUHCZFN-GVEJJQTFSA-N 0 0 488.753 7.089 10 30 biogenic JKEERN CCCCCCCCCCc1csc([C@]2(Br)SC=C[C@@H]2c2cccs2)c1 ZINC000097972467 569748239 /nfs/dbraw/zinc/74/82/39/569748239.db2.gz RJLZJMDXIBVVRH-DENIHFKCSA-N 0 0 469.579 9.085 10 30 JKEERN CCCCCCCCOc1ccccc1-c1cc(-c2ccc(N(C)C)cc2)cc(-c2ccccc2)n1 ZINC000100070814 569752425 /nfs/dbraw/zinc/75/24/25/569752425.db2.gz GOCLJAKNIYYTMF-UHFFFAOYSA-N 0 0 478.680 8.888 10 30 JKEERN FC(F)(F)C(F)(OC(F)(F)[C@@](F)(I)C(F)(F)F)C(F)(F)F ZINC000100473643 569761853 /nfs/dbraw/zinc/76/18/53/569761853.db2.gz CMXKXUHPHNWSIF-SFOWXEAESA-N 0 0 461.943 5.049 10 30 JKEERN CC1=C(CC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O ZINC000038429648 569801431 /nfs/dbraw/zinc/80/14/31/569801431.db2.gz XOQNYHSBHIIJMQ-SDHSZQHLSA-N 0 0 452.723 9.238 10 30 in-vitro JKEERN CCOCCN1C(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccccc1 ZINC000101633442 569802194 /nfs/dbraw/zinc/80/21/94/569802194.db2.gz MSWGRVBOWAFJQD-PVDWBYDBSA-N 0 0 495.648 6.639 10 30 JKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(-c2ccccc2)no1 ZINC000103534662 569835855 /nfs/dbraw/zinc/83/58/55/569835855.db2.gz FTSLLNVJWFPHQG-UHFFFAOYSA-N 0 0 464.181 5.932 10 30 JKEERN C=COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103546877 569836089 /nfs/dbraw/zinc/83/60/89/569836089.db2.gz PLZIKMVNRWVJKM-UHFFFAOYSA-N 0 0 458.136 5.859 10 30 JKEERN O=C(Nc1nc(-c2ccccc2)cs1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000103623476 569836772 /nfs/dbraw/zinc/83/67/72/569836772.db2.gz JEBXNMRPJRGABE-UHFFFAOYSA-N 0 0 484.290 5.647 10 30 JKEERN C=C(C)[C@H](O)CCC(=C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]21C ZINC000263584575 570170706 /nfs/dbraw/zinc/17/07/06/570170706.db2.gz WSPNCRHRCGAQFL-DNTXQIECSA-N 0 0 470.738 7.487 10 30 JKEERN O=C(/N=C1/S[C@H]2c3cccc4cccc(c34)[C@H]2N1S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000003195749 123268944 /nfs/dbraw/zinc/26/89/44/123268944.db2.gz IDZMOEJPSFIVKN-XUDGMRMMSA-N 0 0 470.575 5.570 10 30 JKEERN C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1 ZINC000001550164 194127704 /nfs/dbraw/zinc/12/77/04/194127704.db2.gz IEAKXXNRGSLYTQ-DEOSSOPVSA-N 0 0 483.052 7.517 10 30 investigational JKEERN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)c1C#N ZINC000003011518 194204947 /nfs/dbraw/zinc/20/49/47/194204947.db2.gz VYZCUFCJDRSOTE-FUHWJXTLSA-N 0 0 493.942 6.253 10 30 JKEERN CCCCCCCCCCOc1ccc(C2=N/C(=C/c3ccc4ccccc4c3)C(=O)O2)cc1 ZINC000003145753 194232009 /nfs/dbraw/zinc/23/20/09/194232009.db2.gz MWVCKTHOBBOCRW-XAYXJRQQSA-N 0 0 455.598 7.704 10 30 JKEERN Cc1nc2ccccc2c(=O)n1-c1ccc(-c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000003172053 194233918 /nfs/dbraw/zinc/23/39/18/194233918.db2.gz QITWXHFEDWTPKR-UHFFFAOYSA-N 0 0 483.527 5.736 10 30 JKEERN C=CCn1c2nnc(S[C@H](C(=O)c3ccc(C)cc3)c3ccc(C)cc3)n2c2ccccc2c1=O ZINC000003311315 194276995 /nfs/dbraw/zinc/27/69/95/194276995.db2.gz XVUYHSQYOSTBCR-VWLOTQADSA-N 0 0 480.593 5.563 10 30 JKEERN C=CCn1c2nnc(S[C@H](C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)n2c2ccccc2c1=O ZINC000003290475 194266954 /nfs/dbraw/zinc/26/69/54/194266954.db2.gz KABVAEPELYQIBU-DEOSSOPVSA-N 0 0 495.608 5.319 10 30 JKEERN C=CCn1c2nnc(S[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)n2c2ccccc2c1=O ZINC000003292383 194268113 /nfs/dbraw/zinc/26/81/13/194268113.db2.gz JIRIAIZDKKOXJK-DEOSSOPVSA-N 0 0 495.608 5.319 10 30 JKEERN CCOc1cc([C@H]2Nc3c4ccccc4ccc3C3=C2CCCC3=O)cc(Br)c1O ZINC000003634457 194345198 /nfs/dbraw/zinc/34/51/98/194345198.db2.gz QSCBEWVQWVFNRR-HSZRJFAPSA-N 0 0 464.359 6.380 10 30 JKEERN CCOc1cc([C@@H]2Nc3c4ccccc4ccc3C3=C2CCCC3=O)cc(Br)c1O ZINC000003634456 194345135 /nfs/dbraw/zinc/34/51/35/194345135.db2.gz QSCBEWVQWVFNRR-QHCPKHFHSA-N 0 0 464.359 6.380 10 30 JKEERN CC(=O)Nc1cccc(/C(C)=N/n2c(-c3cccc([N+](=O)[O-])c3)cs/c2=N\c2c(C)cccc2C)c1 ZINC000012649934 195075523 /nfs/dbraw/zinc/07/55/23/195075523.db2.gz KBWZHEABUFAHTG-XTPKEVOOSA-N 0 0 499.596 6.205 10 30 JKEERN O=C(/C=C/c1ccccc1)Oc1ccccc1/C=N/n1c(=O)c2ccccc2nc1-c1ccco1 ZINC000012629209 195061531 /nfs/dbraw/zinc/06/15/31/195061531.db2.gz ONIPETMBAUJUQN-HJRRAOSHSA-N 0 0 461.477 5.158 10 30 JKEERN Cc1ccc([C@H]2c3c(N)c(C#N)c(N)nc3N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000096336131 130073219 /nfs/dbraw/zinc/07/32/19/130073219.db2.gz UWSLPOMWYJBQGB-JOCHJYFZSA-N 0 0 464.573 5.048 10 30 JKEERN O=C(c1cccs1)C1=C(Nc2ccccc2O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1 ZINC000096336145 130073234 /nfs/dbraw/zinc/07/32/34/130073234.db2.gz LYBUVVUHMCIDTL-OAQYLSRUSA-N 0 0 459.552 5.247 10 30 JKEERN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)COCc2cccc(C(C)(C)O)c2)C[C@@H](O)C[C@@H]1O ZINC000033990649 517319998 /nfs/dbraw/zinc/31/99/98/517319998.db2.gz CFIFSLBCJAXYTC-FJLAUVHZSA-N 0 0 494.716 6.208 10 30 JKEERN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1cc2ccccc2o1 ZINC000033563689 518464817 /nfs/dbraw/zinc/46/48/17/518464817.db2.gz HWKNBFUCAFDIOC-ZVHZXABRSA-N 0 0 484.921 5.631 10 30 JKEERN C=CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/C=C/c1ccccc1[N+](=O)[O-] ZINC000015980586 518683571 /nfs/dbraw/zinc/68/35/71/518683571.db2.gz HHPCFBFOLYYCDN-ZGOGHQJLSA-N 0 0 469.364 5.521 10 30 JKEERN C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2c(cc(OC)c(OC)c2OC)nc1N(C)C ZINC000012212272 518692939 /nfs/dbraw/zinc/69/29/39/518692939.db2.gz XPPMKQPBDIIMIR-UHFFFAOYSA-N 0 0 495.595 5.003 10 30 JKEERN C=CCN(C(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C ZINC000035868672 518737950 /nfs/dbraw/zinc/73/79/50/518737950.db2.gz VTIDRBVPDBROSW-NRFANRHFSA-N 0 0 472.585 5.385 10 30 JKEERN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)Nc1ccc(C)cc1 ZINC000036122765 518754280 /nfs/dbraw/zinc/75/42/80/518754280.db2.gz WTFXQCWSENXLRB-XMMPIXPASA-N 0 0 475.614 5.281 10 30 JKEERN C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OCC ZINC000016689002 519017166 /nfs/dbraw/zinc/01/71/66/519017166.db2.gz FVQBPQXHWLOJFU-UNOMPAQXSA-N 0 0 465.518 6.075 10 30 JKEERN C=CCc1c(C)nc(SCC(=O)Nc2cc(Br)ccc2Br)c(C#N)c1C ZINC000020294583 519122024 /nfs/dbraw/zinc/12/20/24/519122024.db2.gz ZXKUSZMBRVOGLS-UHFFFAOYSA-N 0 0 495.240 5.554 10 30 JKEERN C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000020367886 519182341 /nfs/dbraw/zinc/18/23/41/519182341.db2.gz PINMFGHQACAJSF-UHFFFAOYSA-N 0 0 457.397 5.122 10 30 JKEERN CC(=O)C1=C(C)Nc2sc(C(=O)c3cc(Cl)ccc3Cl)c(N)c2[C@H]1c1sccc1C ZINC000020426903 519369084 /nfs/dbraw/zinc/36/90/84/519369084.db2.gz GLFIDNUIWFZUMS-INIZCTEOSA-N 0 0 477.438 6.658 10 30 JKEERN CC(C)O/C(=N/C(=O)c1ccc(Cl)c(Cl)c1)N(CCc1ccccc1)Cc1ccccc1 ZINC000035818033 519742462 /nfs/dbraw/zinc/74/24/62/519742462.db2.gz ICICQHBGNGTWGB-PBBVDAKRSA-N 0 0 469.412 6.660 10 30 JKEERN CC(C)c1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1 ZINC000012469494 519869318 /nfs/dbraw/zinc/86/93/18/519869318.db2.gz JJIVDIAZLPRLAH-JFLMPSFJSA-N 0 0 490.357 5.384 10 30 JKEERN CCCCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCCCCC)ccn2)c1 ZINC000043328071 520015252 /nfs/dbraw/zinc/01/52/52/520015252.db2.gz BTVXQWYLNMVGCR-UHFFFAOYSA-N 0 0 492.836 11.070 10 30 JKEERN CCCO/C(=N/C(=O)c1ccc(Cl)c(Cl)c1)N(C)CCc1ccc(OC)c(OC)c1 ZINC000035818052 520206701 /nfs/dbraw/zinc/20/67/01/520206701.db2.gz BZCFVLWBWZLRLO-YYDJUVGSSA-N 0 0 453.366 5.108 10 30 JKEERN CCOC(=O)/C(=N/Nc1cccc(OC)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000033350242 520396861 /nfs/dbraw/zinc/39/68/61/520396861.db2.gz BBUCWOOZAHFGQT-NFFVHWSESA-N 0 0 473.558 5.024 10 30 JKEERN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C/c2ccc(Cl)cc2Cl)C1=O ZINC000003005152 520531829 /nfs/dbraw/zinc/53/18/29/520531829.db2.gz ZCKCWQVIKYTQOR-LICLKQGHSA-N 0 0 462.354 5.163 10 30 JKEERN CCOc1cc(/C=N\n2c(=O)c3ccccc3nc2-c2ccco2)ccc1OC(=O)c1cccc(C)c1 ZINC000009763291 520646847 /nfs/dbraw/zinc/64/68/47/520646847.db2.gz VIHRFSPSFNCUTI-YKQZZPSBSA-N 0 0 493.519 5.465 10 30 JKEERN CCOc1ccc(N=C2S[C@@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000009705029 520859907 /nfs/dbraw/zinc/85/99/07/520859907.db2.gz KDLRKDPRHRKRSE-FNLQBEHQSA-N 0 0 492.572 6.032 10 30 JKEERN CCCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(OCC)cc1 ZINC000033349380 521698300 /nfs/dbraw/zinc/69/83/00/521698300.db2.gz RIKCTXSHFSTRFU-XZKXACHFSA-N 0 0 477.542 6.268 10 30 JKEERN CCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(OCC)cc1 ZINC000033349469 521698477 /nfs/dbraw/zinc/69/84/77/521698477.db2.gz VNJJIXFXDASIOV-FYCBZXFJSA-N 0 0 460.983 5.770 10 30 JKEERN COc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)c(Br)c(Br)c1O ZINC000033293493 521967889 /nfs/dbraw/zinc/96/78/89/521967889.db2.gz RRSVJHYEVAHBQP-JYRVWZFOSA-N 0 0 498.196 5.126 10 30 JKEERN COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000033350344 522740285 /nfs/dbraw/zinc/74/02/85/522740285.db2.gz BEFYJFHEIFDEDD-SZXQPVLSSA-N 0 0 463.950 5.278 10 30 JKEERN COc1ccc(/C=C\C(=O)c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(OC)c1OC ZINC000033376619 523434535 /nfs/dbraw/zinc/43/45/35/523434535.db2.gz VNDPHFBVVNTHRN-ZSOIEALJSA-N 0 0 486.442 5.847 10 30 JKEERN COc1ccc(/N=C2/S/C(=C\c3ccc(Cl)cc3)C(=O)N2[C@H]2CCCc3ccccc32)cc1 ZINC000015979930 523467590 /nfs/dbraw/zinc/46/75/90/523467590.db2.gz QPYWRAJQPTVZRA-KQBYAATPSA-N 0 0 475.013 7.030 10 30 JKEERN COc1ccc(/N=C2\NC(=O)/C(=C/c3cn(CC(=O)Nc4cccc(C)c4)c4ccccc34)S2)cc1 ZINC000020408260 523468683 /nfs/dbraw/zinc/46/86/83/523468683.db2.gz QOUMUYICBMDLDL-MYYYXRDXSA-N 0 0 496.592 5.489 10 30 JKEERN CCc1ccc(/N=C2/S/C(=C/c3ccc(C(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000033348043 523875812 /nfs/dbraw/zinc/87/58/12/523875812.db2.gz HLJLJWRANMPMJP-QXTIGVTFSA-N 0 0 454.639 7.743 10 30 JKEERN Cc1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3OCc3ccccc3)[nH]2)cc1F ZINC000020395448 525077246 /nfs/dbraw/zinc/07/72/46/525077246.db2.gz FVWGKEPQGSIYHT-MZJWZYIUSA-N 0 0 490.564 5.008 10 30 JKEERN O=C(O/N=C\c1ccnc(SCc2ccc(Cl)cc2)n1)c1cc(Cl)nc(Cl)c1 ZINC000033381022 526414708 /nfs/dbraw/zinc/41/47/08/526414708.db2.gz RAIXIVCKJURNDY-AQHIEDMUSA-N 0 0 453.738 5.315 10 30 JKEERN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000021946769 526430932 /nfs/dbraw/zinc/43/09/32/526430932.db2.gz STVGAHHHOOXSQE-BFLUCZKCSA-N 0 0 470.359 6.403 10 30 JKEERN O=C(NCc1ccccc1)c1ccc(/N=C/Nc2ccc(C(=O)NCc3ccccc3)cc2)cc1 ZINC000016479997 526737231 /nfs/dbraw/zinc/73/72/31/526737231.db2.gz IKAUVFONQZMXGW-UHFFFAOYSA-N 0 0 462.553 5.319 10 30 JKEERN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NCc1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000009960356 527327445 /nfs/dbraw/zinc/32/74/45/527327445.db2.gz SZWGVFNAFYLWQE-KKMKTNMSSA-N 0 0 497.393 5.216 10 30 JKEERN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3nc(-c4ccc(Br)cc4)oc3c1)OCO2 ZINC000003083344 527341275 /nfs/dbraw/zinc/34/12/75/527341275.db2.gz KAZXUUQIQUMDLU-AUEPDCJTSA-N 0 0 466.247 5.645 10 30 JKEERN O=[N+]([O-])c1ccc(/C=N/c2ccc3nc(SCc4ccc([N+](=O)[O-])cc4)sc3c2)cc1 ZINC000020457959 527345301 /nfs/dbraw/zinc/34/53/01/527345301.db2.gz VXRYHUBCYJICEQ-WSDLNYQXSA-N 0 0 450.501 6.156 10 30 JKEERN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N/c1ccc(C)c(C)c1 ZINC000001416230 553969308 /nfs/dbraw/zinc/96/93/08/553969308.db2.gz HPOQTWRKSTXAKN-JJEKXKKKSA-N 0 0 462.402 5.757 10 30 JKEERN CC(C)(C)C1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000002549220 554235352 /nfs/dbraw/zinc/23/53/52/554235352.db2.gz KMSRZQWUGNAALE-MGYAYREDSA-N 0 0 488.263 7.704 10 30 JKEERN CC1(C)[C@H]([NH3+])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000013370830 555391986 /nfs/dbraw/zinc/39/19/86/555391986.db2.gz PDFJNRYEGQKVDI-GBWCSKBLSA-N 0 0 469.710 6.379 10 30 JKEERN C=CCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)[C@H]1C[C@@H]2c3ccccc3C(=O)N2[C@@H](/C=C/C)C1 ZINC000023329232 556041952 /nfs/dbraw/zinc/04/19/52/556041952.db2.gz LCDYSVLRZGDBRK-SQBAZGBGSA-N 0 0 476.445 5.315 10 30 JKEERN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@H]3[S@@](C)=O)n2)cc1 ZINC000027551339 556296409 /nfs/dbraw/zinc/29/64/09/556296409.db2.gz LLOOMMQHBIFCCR-LHESMFPCSA-N 0 0 492.666 5.440 10 30 JKEERN CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2[O-])cc2c1OC(C)(C)C=C2 ZINC000033833762 560088034 /nfs/dbraw/zinc/08/80/34/560088034.db2.gz AIFRLZKCLIPEMC-UKTHLTGXSA-N 0 0 458.598 7.196 10 30 biogenic,in-vitro JKEERN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000008860522 562955140 /nfs/dbraw/zinc/95/51/40/562955140.db2.gz RZNRKXGAJMGLIM-VWLOTQADSA-O 0 0 496.690 6.339 10 30 JKEERN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000038943867 563135889 /nfs/dbraw/zinc/13/58/89/563135889.db2.gz UEBDDJDCLTYODS-VAPIBPPKSA-N 0 0 486.737 6.150 10 30 biogenic JKEERN C(=N/c1ccc(Oc2ccc(/N=C/c3cccc4ccccc34)cc2)cc1)\c1cccc2ccccc12 ZINC000059458885 563209059 /nfs/dbraw/zinc/20/90/59/563209059.db2.gz YEAIRGSDWLLYAL-VJTPSNAYSA-N 0 0 476.579 9.287 10 30 JKEERN CCOC(=O)c1ccc(/N=C(\SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)cc1 ZINC000063598758 569615494 /nfs/dbraw/zinc/61/54/94/569615494.db2.gz VAPDVYKKHOFDLG-RQZHXJHFSA-N 0 0 454.636 5.659 10 30 JKEERN C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C ZINC000033833899 569635841 /nfs/dbraw/zinc/63/58/41/569635841.db2.gz SFEUTIOWNUGQMZ-YIKBINTESA-N 0 0 468.766 8.596 10 30 JKEERN CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1)c1ccccc1 ZINC000034734362 569653648 /nfs/dbraw/zinc/65/36/48/569653648.db2.gz XJLYGTMJCRMJID-SANMLTNESA-N 0 0 452.558 5.523 10 30 JKEERN CCc1ccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1 ZINC000035339632 569681293 /nfs/dbraw/zinc/68/12/93/569681293.db2.gz HPJMPOIDUHIBAR-PLUIPBISSA-N 0 0 483.593 5.942 10 30 JKEERN CC(C)=C[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C ZINC000077257078 569705234 /nfs/dbraw/zinc/70/52/34/569705234.db2.gz QBXNBPFTVLJTMK-XUCPOPTESA-N 0 0 472.710 5.456 10 30 biogenic,in-vitro JKEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(C(C)(C)C)cc3)c(C)c2s1 ZINC000078400620 569706075 /nfs/dbraw/zinc/70/60/75/569706075.db2.gz ILQSBIGMLIQZPB-LQKURTRISA-N 0 0 452.624 6.426 10 30 JKEERN CCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCC)n1 ZINC000082124029 569708102 /nfs/dbraw/zinc/70/81/02/569708102.db2.gz KSZSXZWFLSJKFW-UHFFFAOYSA-N 0 0 484.169 9.124 10 30 JKEERN C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000096023661 569731859 /nfs/dbraw/zinc/73/18/59/569731859.db2.gz ASMOUVFUKZIYNJ-VAGSCCGESA-N 0 0 460.743 6.501 10 30 biogenic JKEERN CCCCCCCCOC(=O)c1sc2c(Br)sc(Br)c2c1F ZINC000100070997 569752411 /nfs/dbraw/zinc/75/24/11/569752411.db2.gz AXLMQOPQPUEOQD-UHFFFAOYSA-N 0 0 472.239 7.144 10 30 JKEERN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000100296617 569756942 /nfs/dbraw/zinc/75/69/42/569756942.db2.gz PZHPXGVCIYGENE-TWGQILOBSA-N 0 0 453.520 5.246 10 30 JKEERN COc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c([N+](=O)[O-])cc1OC ZINC000100322879 569757382 /nfs/dbraw/zinc/75/73/82/569757382.db2.gz CUFFRNBUQNVIDF-FRODBLILSA-N 0 0 467.547 5.549 10 30 JKEERN CCCCCCCc1ccc(C(=O)Nc2nnc(-c3ccc(CCCCCCC)cc3)s2)cc1 ZINC000100496219 569762495 /nfs/dbraw/zinc/76/24/95/569762495.db2.gz SIQUDQQLRVKYRU-UHFFFAOYSA-N 0 0 477.718 8.483 10 30 JKEERN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)O2)cc1 ZINC000100953680 569777697 /nfs/dbraw/zinc/77/76/97/569777697.db2.gz OMXQTGVLFVQYFQ-JCMHNJIXSA-N 0 0 494.544 6.188 10 30 JKEERN N=C(NOC(=N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 ZINC000103534656 569835894 /nfs/dbraw/zinc/83/58/94/569835894.db2.gz PZNFGRVUCIGGHF-UHFFFAOYSA-N 0 0 481.212 5.040 10 30 JKEERN CC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103538286 569836014 /nfs/dbraw/zinc/83/60/14/569836014.db2.gz RMCLDVAIKOQXFB-UHFFFAOYSA-N 0 0 496.132 6.328 10 30 JKEERN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1ccc(Br)cc1 ZINC000103550894 569836096 /nfs/dbraw/zinc/83/60/96/569836096.db2.gz TYKOZEHOQBLKIR-UHFFFAOYSA-N 0 0 487.078 6.270 10 30 JKEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COc1cccc(Br)c1 ZINC000103550776 569836114 /nfs/dbraw/zinc/83/61/14/569836114.db2.gz ABFXUPJUKYQFQL-UHFFFAOYSA-N 0 0 455.061 5.931 10 30 JKEERN N#Cc1ccc(C(=O)c2cc(C(=O)c3ccccc3)c3cc(Cc4ccc([N+](=O)[O-])cc4)ccn23)cc1 ZINC000048523568 569846175 /nfs/dbraw/zinc/84/61/75/569846175.db2.gz NMNMYAUCCSSAOP-UHFFFAOYSA-N 0 0 485.499 5.772 10 30 JKEERN N#Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(I)c1 ZINC000048544678 569846310 /nfs/dbraw/zinc/84/63/10/569846310.db2.gz LETMBKHBVNPVBI-UHFFFAOYSA-N 0 0 483.092 5.982 10 30 JKEERN CC1=NN(c2ccccc2)C(=O)C1=C(NNC(C)(C)C)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000048547741 569846454 /nfs/dbraw/zinc/84/64/54/569846454.db2.gz GEYWUKGZIDOOQX-GJJRTCBASA-N 0 0 475.637 5.655 10 30 JKEERN COc1ccc(C2=CS/C(=N\c3ccccc3)NN2COc2ccc(Br)cc2)cc1 ZINC000048554794 569846682 /nfs/dbraw/zinc/84/66/82/569846682.db2.gz JKHBKEGPNFFKKB-UHFFFAOYSA-N 0 0 482.403 6.034 10 30 JKEERN CC1=NN(c2ccccc2)C(=O)C1=C(NNC(C)(C)C)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000108751627 569859599 /nfs/dbraw/zinc/85/95/99/569859599.db2.gz GEYWUKGZIDOOQX-RCLBWNEHSA-N 0 0 475.637 5.655 10 30 JKEERN CCCCCCCCCCCCNC(=O)CCC(=O)NCCCCCCCCCCCC ZINC000109065944 569860473 /nfs/dbraw/zinc/86/04/73/569860473.db2.gz AZUGBXGWONHVKH-UHFFFAOYSA-N 0 0 452.768 7.841 10 30 JKEERN CCCCCCCCCCCCn1c2cc(Br)ccc2c2ccc(Br)cc21 ZINC000113809610 569862006 /nfs/dbraw/zinc/86/20/06/569862006.db2.gz NBJGUMLGJPJNLO-UHFFFAOYSA-N 0 0 493.327 9.240 10 30 JKEERN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(C3=C[C@H]4OCO[C@H]4C=C3)C2=O)cc1 ZINC000141492366 569867514 /nfs/dbraw/zinc/86/75/14/569867514.db2.gz RTKCAERUBPYNBP-QXGHTGFUSA-N 0 0 471.644 5.822 10 30 JKEERN CCCCCCCCCCCCn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000198696307 569873869 /nfs/dbraw/zinc/87/38/69/569873869.db2.gz XIWCAACFBWKJGZ-TWKHWXDSSA-N 0 0 496.656 5.189 10 30 JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CC[C@H]2OC2(C)C)[C@@]1(C)CC3 ZINC000261493254 570170197 /nfs/dbraw/zinc/17/01/97/570170197.db2.gz KSJZOGOKANVUHI-HQEYEDJJSA-N 0 0 484.765 8.261 10 30 JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 ZINC000261493195 570170216 /nfs/dbraw/zinc/17/02/16/570170216.db2.gz CZWQTXLSOGRWOU-UYNKFSHGSA-N 0 0 470.650 5.464 10 30 JKEERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC[C@@H]2OC2(C)C)[C@@]1(C)CC3 ZINC000261493256 570170235 /nfs/dbraw/zinc/17/02/35/570170235.db2.gz KSJZOGOKANVUHI-QDBYVWTOSA-N 0 0 484.765 8.261 10 30 JKEERN C=C(C)[C@H](O)CCC(=C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]12C ZINC000263584576 570170667 /nfs/dbraw/zinc/17/06/67/570170667.db2.gz WSPNCRHRCGAQFL-HFQRXYTMSA-N 0 0 470.738 7.487 10 30 JKEERN [O-]c1c(Cl)cc(Cl)cc1C=Nc1ccccc1SCc1nc(-c2ccc(Cl)cc2)no1 ZINC000263630623 570173773 /nfs/dbraw/zinc/17/37/73/570173773.db2.gz QZHVVCZMMNAUMT-UHFFFAOYSA-N 0 0 490.799 7.445 10 30 JKEERN Nc1cccc(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F ZINC000328579531 570179015 /nfs/dbraw/zinc/17/90/15/570179015.db2.gz NRSOFYDRPLPORY-UHFFFAOYSA-N 0 0 498.704 6.588 10 30 JKEERN