smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2[nH]c3c(ncn(/N=C/c4cccc(Br)c4O)c3=O)c2c1 ZINC000002271970 860561932 /nfs/dbraw/zinc/56/19/32/860561932.db2.gz JWIJHFGEJJQALP-ODCIPOBUSA-N 0 1 397.232 3.537 50 30 GHEAMN Cc1cc(O)c(CN2CCOCC2)c2c1C(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000020589091 860615060 /nfs/dbraw/zinc/61/50/60/860615060.db2.gz SDKKTGWYFGECRN-WQRHYEAKSA-N 0 1 385.847 3.802 50 30 GHEAMN N#Cc1cccc(NC(=O)N[C@H](c2nnc[nH]2)c2cccc(C(F)(F)F)c2)c1 ZINC000096012665 914016157 /nfs/dbraw/zinc/01/61/57/914016157.db2.gz HIFJHVIFRVTKDB-HNNXBMFYSA-N 0 1 386.337 3.606 50 30 GHEAMN CCc1ccc(N2C(=O)C(=CNc3cc(Cl)ccc3C)C(=O)NC2=S)cc1 ZINC000004738575 204071256 /nfs/dbraw/zinc/07/12/56/204071256.db2.gz UKXHZGGKACXLLU-CNPYVQQSSA-N 0 1 399.903 3.977 50 30 GHEAMN CCOc1ccc(CC2S/C(=N/N=C(\C)c3ccc(F)cc3)NC2=O)cc1 ZINC000005713315 204149354 /nfs/dbraw/zinc/14/93/54/204149354.db2.gz MYCUCHWPSKVSSI-ZMPUUUETSA-N 0 1 385.464 3.779 50 30 GHEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccncc2)no1 ZINC000006275837 204173320 /nfs/dbraw/zinc/17/33/20/204173320.db2.gz JIQGGOAZNKBSOP-KRWDZBQOSA-N 0 1 395.802 3.814 50 30 GHEAMN C=CCCC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055168744 518692151 /nfs/dbraw/zinc/69/21/51/518692151.db2.gz CNTHPZOHHIULIA-IBGZPJMESA-N 0 1 395.469 3.785 50 30 GHEAMN CC[C@@H](C)c1ccc(C(=O)COC(=O)C2=C(Nc3ccccc3)OCC2=O)cc1 ZINC000006653999 522426490 /nfs/dbraw/zinc/42/64/90/522426490.db2.gz BGLQCJFWRRPAGF-OAHLLOKOSA-N 0 1 393.439 3.849 50 30 GHEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)no1 ZINC000102722075 525047751 /nfs/dbraw/zinc/04/77/51/525047751.db2.gz BIJVONOQMCCBFE-GHNGSUTGSA-N 0 1 378.359 3.748 50 30 GHEAMN N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002318060 526506041 /nfs/dbraw/zinc/50/60/41/526506041.db2.gz ABYQOMCFAGECSS-SFHVURJKSA-N 0 1 385.471 3.544 50 30 GHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000100455401 527084235 /nfs/dbraw/zinc/08/42/35/527084235.db2.gz SOSFTOLFUHRDOD-MRPLLJTBSA-N 0 1 392.636 3.812 50 30 GHEAMN O=C1c2ccc(O)c(CN3CCOCC3)c2O/C1=C\c1cc2ccccc2o1 ZINC000009576684 527122080 /nfs/dbraw/zinc/12/20/80/527122080.db2.gz IAKZSFSSUFGZQJ-NDENLUEZSA-N 0 1 377.396 3.587 50 30 biogenic GHEAMN C=CCOc1ccc(C(=O)NC[C@@H](c2cccc(OC)c2)N2CCCC2)cc1 ZINC000023081403 570297651 /nfs/dbraw/zinc/29/76/51/570297651.db2.gz TXTARMFSJHKALD-QFIPXVFZSA-N 0 1 380.488 3.827 50 30 GHEAMN CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(OC)ccc2OC)c1 ZINC000005408629 570438164 /nfs/dbraw/zinc/43/81/64/570438164.db2.gz JKEVVZMREWRPMA-UDWIEESQSA-N 0 1 384.461 3.906 50 30 GHEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccs1 ZINC000005409215 570438543 /nfs/dbraw/zinc/43/85/43/570438543.db2.gz TWPBIHBYUATHRE-RHSMWYFYSA-N 0 1 387.432 3.645 50 30 GHEAMN Cc1cnc(C2CCOCC2)n1C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581806922 870036944 /nfs/dbraw/zinc/03/69/44/870036944.db2.gz DIEFEWZFAOUDDU-IBGZPJMESA-N 0 1 392.503 3.510 50 30 GHEAMN Cc1[nH]c(NC(=O)CSc2nc(Cc3ccc(O)cc3)c(C)[nH]2)c(C#N)c1C ZINC000012372025 898902746 /nfs/dbraw/zinc/90/27/46/898902746.db2.gz ZOKCEBZGPRYTCH-UHFFFAOYSA-N 0 1 395.488 3.562 50 30 GHEAMN COc1cc(OC)c(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)c(OC)c1 ZINC000005442991 204132252 /nfs/dbraw/zinc/13/22/52/204132252.db2.gz IFMIVHPXBFCFRS-RGVLZGJSSA-N 0 1 384.461 3.824 50 30 GHEAMN N#Cc1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1 ZINC000007729047 204248087 /nfs/dbraw/zinc/24/80/87/204248087.db2.gz LIUCUELZFCMYRP-UHFFFAOYSA-N 0 1 392.362 3.564 50 30 GHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000008914214 204293004 /nfs/dbraw/zinc/29/30/04/204293004.db2.gz JCJDMELQQQTGDN-INIZCTEOSA-N 0 1 395.415 3.769 50 30 GHEAMN Cc1cccc(/N=C2/NC(=O)C(Cc3ccc(Br)cc3)S2)n1 ZINC000009009631 204296343 /nfs/dbraw/zinc/29/63/43/204296343.db2.gz LXVSOJRCRJVFND-CYBMUJFWSA-N 0 1 376.279 3.614 50 30 GHEAMN N#Cc1ccccc1OCCN1CCCC[C@@H]1CNC(=O)Nc1ccccc1 ZINC000059931914 205180520 /nfs/dbraw/zinc/18/05/20/205180520.db2.gz ALXMQUJNQGSHDF-HXUWFJFHSA-N 0 1 378.476 3.613 50 30 GHEAMN C=CCCC(=O)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055168746 518691806 /nfs/dbraw/zinc/69/18/06/518691806.db2.gz CNTHPZOHHIULIA-LJQANCHMSA-N 0 1 395.469 3.785 50 30 GHEAMN C=CCc1cc(CN2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)ccc1OC ZINC000095358466 519130807 /nfs/dbraw/zinc/13/08/07/519130807.db2.gz WUIJIMOSMHTVNG-DENIHFKCSA-N 0 1 391.515 3.555 50 30 GHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000102537235 523275322 /nfs/dbraw/zinc/27/53/22/523275322.db2.gz OUKMMKFUFWIXAI-SELCWUDQSA-N 0 1 385.847 3.798 50 30 GHEAMN CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102555568 524051983 /nfs/dbraw/zinc/05/19/83/524051983.db2.gz JDEPLYXFKSEQCZ-GHNGSUTGSA-N 0 1 378.384 3.765 50 30 GHEAMN COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)c(Cl)c1)C(C)=O ZINC000005495232 524581559 /nfs/dbraw/zinc/58/15/59/524581559.db2.gz JNADUMBLSXRHCV-CJLVFECKSA-N 0 1 380.231 3.998 50 30 GHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000017138493 526270089 /nfs/dbraw/zinc/27/00/89/526270089.db2.gz VOMMFMLTQUMMTK-KRWDZBQOSA-N 0 1 391.814 3.913 50 30 GHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)s1 ZINC000102797676 526354924 /nfs/dbraw/zinc/35/49/24/526354924.db2.gz WCCGBZNCQJQWKU-UYTDBDHRSA-N 0 1 395.415 3.612 50 30 GHEAMN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)c(Cl)cc1O ZINC000000794806 570331096 /nfs/dbraw/zinc/33/10/96/570331096.db2.gz NTNSIYAOUSYRBP-UHFFFAOYSA-N 0 1 389.802 3.848 50 30 GHEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1 ZINC000006813779 570494929 /nfs/dbraw/zinc/49/49/29/570494929.db2.gz CKKCOHXJIBWQCT-PKOBYXMFSA-N 0 1 381.403 3.583 50 30 GHEAMN CCNc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000032828762 570842200 /nfs/dbraw/zinc/84/22/00/570842200.db2.gz SVORPZGAWVRYFX-GOSISDBHSA-N 0 1 380.473 3.717 50 30 GHEAMN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1 ZINC000019131966 570847618 /nfs/dbraw/zinc/84/76/18/570847618.db2.gz BTBPXFDJWZFFJU-SFHVURJKSA-N 0 1 384.501 3.505 50 30 GHEAMN CN(C)c1ccc(/C=N/N=C2/NC(=O)C(Cc3ccc(Cl)cc3)S2)cc1 ZINC000018209254 570951483 /nfs/dbraw/zinc/95/14/83/570951483.db2.gz DWYONNROOHRNLD-RHLNUJDMSA-N 0 1 386.908 3.570 50 30 GHEAMN CCCCCCCC1SC(=NN=Cc2ccc(OC)c(OC)c2)NC1=O ZINC000252625013 571038542 /nfs/dbraw/zinc/03/85/42/571038542.db2.gz QBAXXAKMVAYMJT-KRWDZBQOSA-N 0 1 377.510 3.986 50 30 GHEAMN O=C1C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc21 ZINC000002317084 855195777 /nfs/dbraw/zinc/19/57/77/855195777.db2.gz XWGJIOQTBKLKGX-VIFPVBQESA-N 0 1 382.178 3.809 50 30 GHEAMN C[C@H]1CN(Cc2ccc(CNc3ccc(C#N)cc3[N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000030001621 900484944 /nfs/dbraw/zinc/48/49/44/900484944.db2.gz YMYDZTARLNRQFV-HOTGVXAUSA-N 0 1 380.448 3.688 50 30 GHEAMN C=CCOc1cc(Cl)c(CN2CCCC[C@H]2CCNC(C)=O)cc1OC ZINC000952961226 904640438 /nfs/dbraw/zinc/64/04/38/904640438.db2.gz AJCQWOKSDJPVBV-KRWDZBQOSA-N 0 1 380.916 3.794 50 30 GHEAMN COc1cc(O)c(C(=O)/C=C/c2cc(Br)ccc2O)c(OC)c1 ZINC000004252499 204034919 /nfs/dbraw/zinc/03/49/19/204034919.db2.gz MRSLXLJJWAXVBX-HWKANZROSA-N 0 1 379.206 3.774 50 30 GHEAMN Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 ZINC000071753195 205292192 /nfs/dbraw/zinc/29/21/92/205292192.db2.gz OYHQMADIJDHFNU-CQSZACIVSA-N 0 1 385.414 3.731 50 30 GHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 ZINC000102931283 523378001 /nfs/dbraw/zinc/37/80/01/523378001.db2.gz IBOLRUMRWXPPKV-SELCWUDQSA-N 0 1 395.436 3.972 50 30 GHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000019898796 525984114 /nfs/dbraw/zinc/98/41/14/525984114.db2.gz LTUNAIAXDXGGHY-IBGZPJMESA-N 0 1 398.890 3.788 50 30 GHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000005446068 526024762 /nfs/dbraw/zinc/02/47/62/526024762.db2.gz CPXPZUBMBCXFDN-ICSRJNTNSA-N 0 1 395.430 3.891 50 30 GHEAMN O=C(c1ccccc1)N1CC[C@@]2(C1)Nc1cccnc1N=C2NCc1ccccc1 ZINC000096309974 526794872 /nfs/dbraw/zinc/79/48/72/526794872.db2.gz XTXBMMAVWVLCMD-DEOSSOPVSA-N 0 1 397.482 3.803 50 30 biogenic GHEAMN O=C(c1cccs1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102510714 526954928 /nfs/dbraw/zinc/95/49/28/526954928.db2.gz DTLJYAIQAQEZCC-SELCWUDQSA-N 0 1 394.427 3.904 50 30 GHEAMN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cccc(C(C)=O)c2)n[nH]1 ZINC000012302094 570236404 /nfs/dbraw/zinc/23/64/04/570236404.db2.gz HOGZVXZHQYPLAM-DNVCBOLYSA-N 0 1 379.460 3.927 50 30 GHEAMN CC[C@H]1CO[C@H](C)CN1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012950927 570318428 /nfs/dbraw/zinc/31/84/28/570318428.db2.gz QRPLSNGRSOEHCR-CABCVRRESA-N 0 1 375.538 3.717 50 30 GHEAMN CCCCc1ccc(CC2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000006264736 570353076 /nfs/dbraw/zinc/35/30/76/570353076.db2.gz JXDGRBMZFUNUIN-KWJZBXMYSA-N 0 1 381.501 3.899 50 30 GHEAMN CC1=NC(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C1C(=O)OCCC#N ZINC000004189351 570362344 /nfs/dbraw/zinc/36/23/44/570362344.db2.gz ZICPYIGNFGQQGJ-IBGZPJMESA-N 0 1 377.400 3.564 50 30 GHEAMN Cc1cccc(OCCN(C)Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)c1 ZINC000024680051 570389575 /nfs/dbraw/zinc/38/95/75/570389575.db2.gz SDYFDJPSFWGPLA-LJQANCHMSA-N 0 1 386.455 3.543 50 30 GHEAMN CN(C)C(=O)Sc1ccccc1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000060381083 570743894 /nfs/dbraw/zinc/74/38/94/570743894.db2.gz XTQRPZHSNVASGF-UHFFFAOYSA-N 0 1 395.893 3.786 50 30 GHEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1 ZINC000019137683 570852149 /nfs/dbraw/zinc/85/21/49/570852149.db2.gz GJWZWHFDESTEAL-NRFANRHFSA-N 0 1 399.450 3.872 50 30 GHEAMN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000018176977 570951172 /nfs/dbraw/zinc/95/11/72/570951172.db2.gz JPTOJUQUOPDZRR-MJGOQNOKSA-N 0 1 381.403 3.583 50 30 GHEAMN CCCOC(=O)[C@@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 ZINC000033325295 570979456 /nfs/dbraw/zinc/97/94/56/570979456.db2.gz CEVSTTJNVOTQJZ-SNVBAGLBSA-N 0 1 377.853 3.808 50 30 GHEAMN COc1cc(C=Nc2ccccc2-c2n[nH]c(=S)[nH]c2=O)cc(OC)c1OC ZINC000254383737 916594904 /nfs/dbraw/zinc/59/49/04/916594904.db2.gz JGMJTRLONLUEBZ-UHFFFAOYSA-N 0 1 398.444 3.683 50 30 GHEAMN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc(C=Cc2cccs2)n[nH]1 ZINC000254438925 916711810 /nfs/dbraw/zinc/71/18/10/916711810.db2.gz HZPWXWDDEYTTHK-GBDGNLGCSA-N 0 1 375.523 3.572 50 30 GHEAMN Oc1nc(NN=Cc2cccnc2)sc1Cc1ccc(SC(F)F)cc1 ZINC000008671328 922113209 /nfs/dbraw/zinc/11/32/09/922113209.db2.gz MDZXZLAUBVXCAV-CQSZACIVSA-N 0 1 392.456 3.561 50 30 GHEAMN COCCN1C(=O)C(=O)C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 ZINC000006786303 204206517 /nfs/dbraw/zinc/20/65/17/204206517.db2.gz FKRGEJFRVZORKI-OAHLLOKOSA-N 0 1 377.849 3.626 50 30 GHEAMN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000006887827 204220275 /nfs/dbraw/zinc/22/02/75/204220275.db2.gz QPNLCXVVYRWMRC-UHFFFAOYSA-N 0 1 383.429 3.640 50 30 GHEAMN Cc1[nH]c(C[NH+]2CCC(Oc3ccc4ccccc4c3)(C(=O)[O-])CC2)cc1C#N ZINC000082097469 205385806 /nfs/dbraw/zinc/38/58/06/205385806.db2.gz PZWNUYZWOVGVCF-UHFFFAOYSA-N 0 1 389.455 3.846 50 30 GHEAMN COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1F ZINC000012026196 523779654 /nfs/dbraw/zinc/77/96/54/523779654.db2.gz ADPYZLWJEHJGCR-NRFANRHFSA-N 0 1 395.474 3.663 50 30 GHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)o1 ZINC000102802820 525046491 /nfs/dbraw/zinc/04/64/91/525046491.db2.gz HFWWQJGIZOMCOZ-HVESIFNPSA-N 0 1 382.347 3.650 50 30 GHEAMN O=C(CC[C@H]1CCCN(CC#Cc2ccccc2)C1)NCc1ccccc1F ZINC000012093206 570235009 /nfs/dbraw/zinc/23/50/09/570235009.db2.gz YVLVFAKYDPAXBC-OAQYLSRUSA-N 0 1 378.491 3.986 50 30 GHEAMN C=CCN1C(=O)NC(=O)/C(=C\c2cccc(OCc3ccccc3Cl)c2)C1=O ZINC000001206748 570251567 /nfs/dbraw/zinc/25/15/67/570251567.db2.gz MSIFIRAWSUDMNB-SFQUDFHCSA-N 0 1 396.830 3.567 50 30 GHEAMN COc1ccc(/C=N/N=C2/SC(C)C(=O)N2Cc2ccccc2C)c(OC)c1 ZINC000004934935 570373841 /nfs/dbraw/zinc/37/38/41/570373841.db2.gz GOEHRYBRCFHAFZ-GYADNHGKSA-N 0 1 397.500 3.866 50 30 GHEAMN C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c21)CCC3 ZINC000170596348 570854708 /nfs/dbraw/zinc/85/47/08/570854708.db2.gz KKFQIMCDNZIRSL-OAHLLOKOSA-N 0 1 389.528 3.762 50 30 GHEAMN COc1ccc(/C=N/N=C2\SC(C)C(=O)N2Cc2ccccc2)cc1OC ZINC000002341717 855253129 /nfs/dbraw/zinc/25/31/29/855253129.db2.gz XLWDNLAYNZMBRQ-PYUKZKILSA-N 0 1 383.473 3.558 50 30 GHEAMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccn5)CC4)[C@H]3C[C@@H]12 ZINC000012653178 859501493 /nfs/dbraw/zinc/50/14/93/859501493.db2.gz QMEJGQOTWQAANE-IZBDVAQHSA-N 0 1 395.547 3.518 50 30 biogenic GHEAMN N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000021473101 900184673 /nfs/dbraw/zinc/18/46/73/900184673.db2.gz GURIPEFAJWPXCM-MRXNPFEDSA-N 0 1 383.473 3.557 50 30 GHEAMN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccccc2)nc1-c1ccc(F)cc1 ZINC000096562149 914761237 /nfs/dbraw/zinc/76/12/37/914761237.db2.gz UNFXQRRBVZPLNP-UHFFFAOYSA-N 0 1 380.404 3.591 50 30 GHEAMN COc1cc(C=NNc2ccccn2)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000254614540 916853962 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COc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(OC)c(OC)c2)cc1OC ZINC000013781298 523386088 /nfs/dbraw/zinc/38/60/88/523386088.db2.gz HMJSBVCDPKODEX-NXZHAISVSA-N 0 1 396.439 3.976 50 30 biogenic,investigational GHEAMN COc1ccc(CC2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 ZINC000004724670 524142183 /nfs/dbraw/zinc/14/21/83/524142183.db2.gz WJIWECQNIVGPGY-MEGCXXLRSA-N 0 1 397.500 3.647 50 30 GHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1F ZINC000005900650 526027073 /nfs/dbraw/zinc/02/70/73/526027073.db2.gz RQPKMIGITFUHAM-LJQANCHMSA-N 0 1 392.386 3.901 50 30 GHEAMN N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002317818 526491409 /nfs/dbraw/zinc/49/14/09/526491409.db2.gz ZFOUKKYDGYOXFW-LJQANCHMSA-N 0 1 399.498 3.934 50 30 GHEAMN N=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2cccc3ccccc32)C1=O ZINC000100047651 526812175 /nfs/dbraw/zinc/81/21/75/526812175.db2.gz NVQSZIVJOBGPBU-SFHVURJKSA-N 0 1 375.453 3.851 50 30 GHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102930417 526956689 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CCN(CC)c1nc(=NN=Cc2ccccc2F)nc(NCc2ccccc2)[nH]1 ZINC000252590873 571001070 /nfs/dbraw/zinc/00/10/70/571001070.db2.gz AWJKCUXXGATOPP-UHFFFAOYSA-N 0 1 393.470 3.915 50 30 GHEAMN O=[N+]([O-])c1ccccc1C=NNc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 ZINC000004178478 862843821 /nfs/dbraw/zinc/84/38/21/862843821.db2.gz MAVVDWAVNSFRRH-RGVLZGJSSA-N 0 1 393.794 3.799 50 30 GHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000013003395 859725915 /nfs/dbraw/zinc/72/59/15/859725915.db2.gz BKKRVUNQEQDIOV-GOSISDBHSA-N 0 1 394.383 3.676 50 30 GHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000006786325 204206395 /nfs/dbraw/zinc/20/63/95/204206395.db2.gz HDUZZVOHEGJDPF-KRWDZBQOSA-N 0 1 389.810 3.704 50 30 GHEAMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C1=O ZINC000009058682 204299008 /nfs/dbraw/zinc/29/90/08/204299008.db2.gz DCWQXSCBTYXNME-NVNXTCNLSA-N 0 1 396.472 3.966 50 30 GHEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101231659 518834334 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GHEAMN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1)c1ccccc1 ZINC000017971788 526269564 /nfs/dbraw/zinc/26/95/64/526269564.db2.gz DKNWWWNWSKUQKZ-FQEVSTJZSA-N 0 1 386.407 3.566 50 30 GHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc(Cl)c1)c1ccccc1 ZINC000017180725 526270364 /nfs/dbraw/zinc/27/03/64/526270364.db2.gz ANGTVFFXXRMBBR-QGZVFWFLSA-N 0 1 391.814 3.913 50 30 GHEAMN NNC=C(N=Nc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1 ZINC000100427699 526816603 /nfs/dbraw/zinc/81/66/03/526816603.db2.gz BKWBVYNMMINVDM-ZLKNSNGMSA-N 0 1 379.645 3.698 50 30 GHEAMN O=C1CSC(NN=Cc2c(OCc3ccccc3)ccc3ccccc32)=N1 ZINC000004670370 527016967 /nfs/dbraw/zinc/01/69/67/527016967.db2.gz LCBODEHHZKQUMC-WSDLNYQXSA-N 0 1 375.453 3.972 50 30 GHEAMN CC1=NC(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C1C(=O)OCCC#N ZINC000004189352 570362313 /nfs/dbraw/zinc/36/23/13/570362313.db2.gz ZICPYIGNFGQQGJ-LJQANCHMSA-N 0 1 377.400 3.564 50 30 GHEAMN Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1 ZINC000012467918 570671600 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COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Br)cc2OC)c1O ZINC000095482058 860602931 /nfs/dbraw/zinc/60/29/31/860602931.db2.gz JYJJFUKCEOBSOU-CAOOACKPSA-N 0 1 381.182 3.831 50 30 GHEAMN N#Cc1cccc(NC(=O)N[C@@H](c2nnc[nH]2)c2cccc(C(F)(F)F)c2)c1 ZINC000096012666 914016842 /nfs/dbraw/zinc/01/68/42/914016842.db2.gz HIFJHVIFRVTKDB-OAHLLOKOSA-N 0 1 386.337 3.606 50 30 GHEAMN N#Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000005478235 204134362 /nfs/dbraw/zinc/13/43/62/204134362.db2.gz HJIGPBHCAOPVGF-YPAWHYETSA-N 0 1 395.418 3.609 50 30 GHEAMN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000005478235 204134367 /nfs/dbraw/zinc/13/43/67/204134367.db2.gz HJIGPBHCAOPVGF-YPAWHYETSA-N 0 1 395.418 3.609 50 30 GHEAMN COc1ccccc1C[C@H]1CCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000062580327 205185387 /nfs/dbraw/zinc/18/53/87/205185387.db2.gz USYQJDLTVUVLSK-GOSISDBHSA-N 0 1 383.879 3.866 50 30 GHEAMN C=CCOc1ccccc1CN1CCc2nnc(CCc3ccccc3)n2CC1 ZINC000014963372 519071527 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396.424 3.679 50 30 GHEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)no1 ZINC000102798426 525047695 /nfs/dbraw/zinc/04/76/95/525047695.db2.gz MIIDUAIAIFTZKH-GHNGSUTGSA-N 0 1 396.349 3.888 50 30 GHEAMN Cc1cc(O)c(CN2CCOCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020650697 525320587 /nfs/dbraw/zinc/32/05/87/525320587.db2.gz PIDKNBKVXKQGFA-NDENLUEZSA-N 0 1 391.423 3.895 50 30 biogenic GHEAMN COc1cccc(C(=O)C=C(O)C(=O)Nc2ccc(Br)cc2)c1 ZINC000101355558 525780015 /nfs/dbraw/zinc/78/00/15/525780015.db2.gz KNKVRORXPLKYDF-YBEGLDIGSA-N 0 1 376.206 3.721 50 30 GHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)o1 ZINC000102712805 525946024 /nfs/dbraw/zinc/94/60/24/525946024.db2.gz LAOAMPLKOCMOGY-UYTDBDHRSA-N 0 1 395.802 3.658 50 30 GHEAMN O=C(c1ccccc1)N1CC[C@]2(C1)Nc1cccnc1N=C2NCc1ccccc1 ZINC000096309973 526795973 /nfs/dbraw/zinc/79/59/73/526795973.db2.gz XTXBMMAVWVLCMD-XMMPIXPASA-N 0 1 397.482 3.803 50 30 biogenic GHEAMN Cc1c(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc(C#N)n1C 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N#Cc1ccc(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 ZINC000012786491 571039335 /nfs/dbraw/zinc/03/93/35/571039335.db2.gz FNWSOCPPBLYVNV-UHFFFAOYSA-N 0 1 377.444 3.670 50 30 GHEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000004177637 571042001 /nfs/dbraw/zinc/04/20/01/571042001.db2.gz YHVLPRRMWGIYNN-FQEVSTJZSA-N 0 1 378.428 3.623 50 30 GHEAMN CCN(CC)S(=O)(=O)c1ccc(O)c(N=Cc2c(C)[nH]c3ccccc23)c1 ZINC000254570206 852810829 /nfs/dbraw/zinc/81/08/29/852810829.db2.gz CCJVDFJEGHYINE-UHFFFAOYSA-N 0 1 385.489 3.963 50 30 GHEAMN N#Cc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000245239934 856755321 /nfs/dbraw/zinc/75/53/21/856755321.db2.gz HJIGPBHCAOPVGF-VSKRKVRLSA-N 0 1 395.418 3.609 50 30 GHEAMN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000245239934 856755333 /nfs/dbraw/zinc/75/53/33/856755333.db2.gz HJIGPBHCAOPVGF-VSKRKVRLSA-N 0 1 395.418 3.609 50 30 GHEAMN CC[C@@H](CNC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000009513888 857218915 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/nfs/dbraw/zinc/65/62/05/570656205.db2.gz PEIZITKTWFUXMM-GOSISDBHSA-N 0 1 377.448 3.591 50 30 GHEAMN COc1ccc(C[C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)cc1 ZINC000058014230 570706785 /nfs/dbraw/zinc/70/67/85/570706785.db2.gz KVXXZEPULACQSH-IBGZPJMESA-N 0 1 395.478 3.788 50 30 GHEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231694 570817059 /nfs/dbraw/zinc/81/70/59/570817059.db2.gz RUWDGELFGRJYES-GHNGSUTGSA-N 0 1 378.384 3.511 50 30 GHEAMN C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c21)CCC3 ZINC000170596349 570854698 /nfs/dbraw/zinc/85/46/98/570854698.db2.gz KKFQIMCDNZIRSL-HNNXBMFYSA-N 0 1 389.528 3.762 50 30 GHEAMN COc1ccc(C(=O)/C=C/c2cc(Br)cc3c2OCOC3)c(O)c1 ZINC000004024320 570902523 /nfs/dbraw/zinc/90/25/23/570902523.db2.gz IHHTZOONCURBSJ-GORDUTHDSA-N 0 1 391.217 3.926 50 30 biogenic GHEAMN Cc1cnc(C2CCOCC2)n1C[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581806923 870036615 /nfs/dbraw/zinc/03/66/15/870036615.db2.gz DIEFEWZFAOUDDU-LJQANCHMSA-N 0 1 392.503 3.510 50 30 GHEAMN OCC#Cc1csc(CN[C@H]2CCCc3nc(-c4ccccc4)ncc32)c1 ZINC000055167417 924036336 /nfs/dbraw/zinc/03/63/36/924036336.db2.gz NLTDPOXSMHSVKK-FQEVSTJZSA-N 0 1 375.497 3.716 50 30 GHEAMN CCCS(=O)(=O)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001037532 206344628 /nfs/dbraw/zinc/34/46/28/206344628.db2.gz VCICTSQJDSMSKR-SSDVNMTOSA-N 0 1 387.305 3.798 50 30 GHEAMN COc1cc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc(Br)c1O ZINC000001478515 206384451 /nfs/dbraw/zinc/38/44/51/206384451.db2.gz BFZYYEPMYYRRTE-FRKPEAEDSA-N 0 1 395.238 3.560 50 30 GHEAMN C#Cc1cccc(NS(=O)(=O)c2cc(Br)ccc2OCC)c1 ZINC000012520946 518367528 /nfs/dbraw/zinc/36/75/28/518367528.db2.gz TWTVCFXKFGFJCX-UHFFFAOYSA-N 0 1 380.263 3.630 50 30 GHEAMN C=CCn1c(SCCN2C[C@H]3CC[C@@H](C2)O3)nnc1-c1ccc(Cl)cc1 ZINC000095460210 519235326 /nfs/dbraw/zinc/23/53/26/519235326.db2.gz CNPJIFWEBVOIHC-CALCHBBNSA-N 0 1 390.940 3.740 50 30 GHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000005446089 526025550 /nfs/dbraw/zinc/02/55/50/526025550.db2.gz CPXPZUBMBCXFDN-QUCCMNQESA-N 0 1 395.430 3.891 50 30 GHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc(Cl)c1)c1ccccc1 ZINC000102498142 526957796 /nfs/dbraw/zinc/95/77/96/526957796.db2.gz ZKNXCFAOEQFUFO-HVESIFNPSA-N 0 1 391.814 3.756 50 30 GHEAMN COc1cc(C=Nn2c(=S)[nH]nc2-c2cccc(OC(C)C)c2)ccc1O ZINC000002397644 570285889 /nfs/dbraw/zinc/28/58/89/570285889.db2.gz XKQJWBUURJCZIH-RGVLZGJSSA-N 0 1 384.461 3.991 50 30 GHEAMN Cc1cccc(OCCN(C)Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)c1 ZINC000024680056 570389634 /nfs/dbraw/zinc/38/96/34/570389634.db2.gz SDYFDJPSFWGPLA-IBGZPJMESA-N 0 1 386.455 3.543 50 30 GHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000005818323 570458225 /nfs/dbraw/zinc/45/82/25/570458225.db2.gz JAKMIOWFRLYOAX-INIZCTEOSA-N 0 1 395.415 3.769 50 30 GHEAMN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000006565594 570483512 /nfs/dbraw/zinc/48/35/12/570483512.db2.gz SSJWWTLHCNNLOG-INIZCTEOSA-N 0 1 392.238 3.564 50 30 GHEAMN CC1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O ZINC000002637930 570501202 /nfs/dbraw/zinc/50/12/02/570501202.db2.gz YUCCAHCKZCZPQY-HXPJWWMGSA-N 0 1 392.955 3.743 50 30 GHEAMN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000006887829 570682981 /nfs/dbraw/zinc/68/29/81/570682981.db2.gz ADVKPFWPACNAJH-UHFFFAOYSA-N 0 1 383.429 3.640 50 30 GHEAMN Cc1ccc(N2C(=O)C(=CNc3ccc4ccccc4c3)C(=O)NC2=S)cc1 ZINC000016292791 570921016 /nfs/dbraw/zinc/92/10/16/570921016.db2.gz IGEPIVBYEKWFMN-QNDYCBLQSA-N 0 1 387.464 3.915 50 30 GHEAMN CCCOC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 ZINC000033325296 570979466 /nfs/dbraw/zinc/97/94/66/570979466.db2.gz CEVSTTJNVOTQJZ-JTQLQIEISA-N 0 1 377.853 3.808 50 30 GHEAMN C[N@@H+](CCOc1ccccc1C#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000252511657 570981277 /nfs/dbraw/zinc/98/12/77/570981277.db2.gz JCOGFZTXCVNGBR-IEBWSBKVSA-N 0 1 377.271 3.834 50 30 GHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 ZINC000020150177 860499571 /nfs/dbraw/zinc/49/95/71/860499571.db2.gz SXRJDYCKWIFVSP-GOSISDBHSA-N 0 1 396.468 3.634 50 30 GHEAMN CC(C)Cc1nc(NC(=O)COc2ccc3c(c2)oc(=O)c2c3CCCC2)n[nH]1 ZINC000095477504 860599653 /nfs/dbraw/zinc/59/96/53/860599653.db2.gz XFOJBOYELBGTJC-UHFFFAOYSA-N 0 1 396.447 3.655 50 30 GHEAMN CC(C)Cc1n[nH]c(NC(=O)COc2ccc3c(c2)oc(=O)c2c3CCCC2)n1 ZINC000095477504 860599656 /nfs/dbraw/zinc/59/96/56/860599656.db2.gz XFOJBOYELBGTJC-UHFFFAOYSA-N 0 1 396.447 3.655 50 30 GHEAMN COc1cc(C=NNc2ccccn2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C ZINC000254614539 916854241 /nfs/dbraw/zinc/85/42/41/916854241.db2.gz LQPIFUSNJRHUEL-IAGOWNOFSA-N 0 1 396.491 3.705 50 30 GHEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000101231713 518833538 /nfs/dbraw/zinc/83/35/38/518833538.db2.gz HXLZJKRGRNVCEV-YDJIHCHBSA-N 0 1 393.439 3.620 50 30 GHEAMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O ZINC000015011668 518838680 /nfs/dbraw/zinc/83/86/80/518838680.db2.gz NSZBKZDOLOTVRR-PDGQHHTCSA-N 0 1 396.830 3.567 50 30 GHEAMN COc1ccc(OC)c(C(=O)C=C(O)C(=O)Nc2cccc(Cl)c2C)c1 ZINC000101355621 524802168 /nfs/dbraw/zinc/80/21/68/524802168.db2.gz KDQURHNOQGNFGC-YVLHZVERSA-N 0 1 375.808 3.929 50 30 GHEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccnc2)no1 ZINC000102862469 525046766 /nfs/dbraw/zinc/04/67/66/525046766.db2.gz VMLAGBCKJPVBSH-HVESIFNPSA-N 0 1 395.802 3.658 50 30 GHEAMN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000013570355 525392870 /nfs/dbraw/zinc/39/28/70/525392870.db2.gz VSSVFGJMNDYTEF-KRWDZBQOSA-N 0 1 396.424 3.836 50 30 GHEAMN Cc1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102641868 525787016 /nfs/dbraw/zinc/78/70/16/525787016.db2.gz VMZFGBJOFWJYEB-FCQICNGXSA-N 0 1 383.469 3.657 50 30 GHEAMN COc1ccc(/C=N/N=C2\SC(C)C(=O)N2Cc2ccccc2)c(OC)c1 ZINC000004973862 570386984 /nfs/dbraw/zinc/38/69/84/570386984.db2.gz OIFAFPJRNRZXHY-LZKUZYFISA-N 0 1 383.473 3.558 50 30 GHEAMN CCSc1nc2n(n1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000004814190 570407953 /nfs/dbraw/zinc/40/79/53/570407953.db2.gz IFDXGFWVRBGZMY-MRXNPFEDSA-N 0 1 399.476 3.956 50 30 GHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000006420230 570479574 /nfs/dbraw/zinc/47/95/74/570479574.db2.gz OALOXXFTKQLWJY-GOSISDBHSA-N 0 1 385.847 3.955 50 30 GHEAMN COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000065060205 570667874 /nfs/dbraw/zinc/66/78/74/570667874.db2.gz VXZMCLOQZFYTPS-UHFFFAOYSA-N 0 1 385.470 3.800 50 30 GHEAMN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1cc(C)on1 ZINC000013003384 570741131 /nfs/dbraw/zinc/74/11/31/570741131.db2.gz BCJLMKQFRCGVOF-SFHVURJKSA-N 0 1 394.383 3.676 50 30 GHEAMN Cc1c(C(=O)ONC(=N)Cc2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000004689382 570834848 /nfs/dbraw/zinc/83/48/48/570834848.db2.gz HKHLRZQVCIGLIQ-UHFFFAOYSA-N 0 1 382.203 3.882 50 30 GHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005446080 570947871 /nfs/dbraw/zinc/94/78/71/570947871.db2.gz UFHQUTZAFKAWGH-QUCCMNQESA-N 0 1 395.430 3.891 50 30 GHEAMN COc1cccc2cc(-c3cs/c(=N\N=C\c4ccccc4)[nH]3)c(=O)oc21 ZINC000004808659 570997396 /nfs/dbraw/zinc/99/73/96/570997396.db2.gz RIWNSIDSBYTEHG-SRZZPIQSSA-N 0 1 377.425 3.793 50 30 GHEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000004177646 571041892 /nfs/dbraw/zinc/04/18/92/571041892.db2.gz YHVLPRRMWGIYNN-HXUWFJFHSA-N 0 1 378.428 3.623 50 30 GHEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(O)cc2)no1 ZINC000008913977 856647983 /nfs/dbraw/zinc/64/79/83/856647983.db2.gz JWCBMAPSBWWXOG-MRXNPFEDSA-N 0 1 382.397 3.533 50 30 GHEAMN N#C[C@H](c1nc2ccccc2nc1Cl)S(=O)(=O)c1cccc(Cl)c1 ZINC000002365164 856776700 /nfs/dbraw/zinc/77/67/00/856776700.db2.gz ITBOVSZBQYWSAI-CQSZACIVSA-N 0 1 378.240 3.975 50 30 GHEAMN CCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009014543 206306993 /nfs/dbraw/zinc/30/69/93/206306993.db2.gz HJJBJAIOOMSONK-LJQANCHMSA-N 0 1 381.428 3.779 50 30 GHEAMN O=C(c1cccs1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1 ZINC000001019489 206342505 /nfs/dbraw/zinc/34/25/05/206342505.db2.gz DRTFUKZFEVUWTL-PBHICJAKSA-N 0 1 387.432 3.645 50 30 GHEAMN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN[C@@H](C)c2cccs2)c1C#N ZINC000014124019 207010377 /nfs/dbraw/zinc/01/03/77/207010377.db2.gz QFYBYPHVXBRGTB-HOCLYGCPSA-N 0 1 386.521 3.506 50 30 GHEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231741 208390495 /nfs/dbraw/zinc/39/04/95/208390495.db2.gz MEPJWVQSIOHYKN-GROYHEBESA-N 0 1 398.802 3.856 50 30 GHEAMN CCCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2cccc(OC)c2)S1 ZINC000005546191 520471469 /nfs/dbraw/zinc/47/14/69/520471469.db2.gz UATJWLZIIPSNIN-KWJZBXMYSA-N 0 1 397.500 3.648 50 30 GHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(F)c1 ZINC000102801172 523272955 /nfs/dbraw/zinc/27/29/55/523272955.db2.gz KYCDPNWRRZWGBT-LFVOPCPISA-N 0 1 383.419 3.592 50 30 GHEAMN COc1ccc(C(=O)C=C(O)C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 ZINC000101355067 523535132 /nfs/dbraw/zinc/53/51/32/523535132.db2.gz NTZMAKWLTQLYNR-UNOMPAQXSA-N 0 1 383.400 3.524 50 30 GHEAMN CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009373758 524034815 /nfs/dbraw/zinc/03/48/15/524034815.db2.gz GKCZFMVGRHSUEB-GOSISDBHSA-N 0 1 378.384 3.921 50 30 GHEAMN C[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)C1 ZINC000102683874 524107473 /nfs/dbraw/zinc/10/74/73/524107473.db2.gz QNNXJGVOSXPZJY-WMZOPIPTSA-N 0 1 391.519 3.922 50 30 GHEAMN C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611371 524231032 /nfs/dbraw/zinc/23/10/32/524231032.db2.gz UKJAQMZQDMSSSC-YYLUKMIBSA-N 0 1 393.439 3.969 50 30 biogenic GHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000017138366 526023840 /nfs/dbraw/zinc/02/38/40/526023840.db2.gz YIMFZMAWOPBJJJ-HXUWFJFHSA-N 0 1 385.423 3.564 50 30 GHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)s1 ZINC000102801329 526353718 /nfs/dbraw/zinc/35/37/18/526353718.db2.gz MVXREOWYHZVVPE-IBOXJLQUSA-N 0 1 395.415 3.612 50 30 GHEAMN OCCN(CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000067191234 527547735 /nfs/dbraw/zinc/54/77/35/527547735.db2.gz IGMDWLAMTIDLGJ-VWLOTQADSA-N 0 1 377.528 3.952 50 30 GHEAMN N#C[C@H](C(=O)c1ccc(C(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000051656625 570306727 /nfs/dbraw/zinc/30/67/27/570306727.db2.gz YFPQUPGRLGXCJJ-GFCCVEGCSA-N 0 1 389.358 3.904 50 30 GHEAMN N#CC(C(=O)c1ccc(C(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000051656625 570306728 /nfs/dbraw/zinc/30/67/28/570306728.db2.gz YFPQUPGRLGXCJJ-GFCCVEGCSA-N 0 1 389.358 3.904 50 30 GHEAMN Fc1ccc(Nc2nc(N=NCc3ccco3)nc(N3CCCCC3)n2)cc1 ZINC000004535521 570382305 /nfs/dbraw/zinc/38/23/05/570382305.db2.gz ANDCOOMDDOLLRM-FYJGNVAPSA-N 0 1 381.415 3.784 50 30 GHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2cccc(O)c2)cc1 ZINC000011915279 570592930 /nfs/dbraw/zinc/59/29/30/570592930.db2.gz VPQDEIWGHUQAHG-LJQANCHMSA-N 0 1 381.428 3.635 50 30 GHEAMN COc1cccc([C@@H]2CCN2C(=O)Nc2nc(CCc3ccccc3)n[nH]2)c1 ZINC000048187774 570656209 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CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013569197 519839518 /nfs/dbraw/zinc/83/95/18/519839518.db2.gz WXHXONKELNVFCV-LJQANCHMSA-N 0 1 382.460 3.543 50 30 GHEAMN CCCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2cccc(OC)c2)S1 ZINC000005546192 520472450 /nfs/dbraw/zinc/47/24/50/520472450.db2.gz UATJWLZIIPSNIN-VZMFNRANSA-N 0 1 397.500 3.648 50 30 GHEAMN CCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102584337 520556739 /nfs/dbraw/zinc/55/67/39/520556739.db2.gz PBOQMBKQRZLVPL-YDJIHCHBSA-N 0 1 395.455 3.931 50 30 GHEAMN CCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(OC)c(OC)c2)cc1 ZINC000005900409 520812421 /nfs/dbraw/zinc/81/24/21/520812421.db2.gz GYBZWKSGJSANKN-UDWIEESQSA-N 0 1 384.461 3.906 50 30 GHEAMN COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc([N+](=O)[O-])c1O ZINC000033309207 521951920 /nfs/dbraw/zinc/95/19/20/521951920.db2.gz CWBKFPXBKLRKKV-OQLLNIDSSA-N 0 1 385.401 3.509 50 30 GHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1 ZINC000017180660 523276436 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570693484 /nfs/dbraw/zinc/69/34/84/570693484.db2.gz ARHCITKVWVTSBY-MRXNPFEDSA-N 0 1 384.388 3.967 50 30 GHEAMN CCOc1ccc(CC2S/C(=N/N=C(\C)c3ccc(F)cc3)NC2=O)cc1 ZINC000012843732 570723932 /nfs/dbraw/zinc/72/39/32/570723932.db2.gz MYCUCHWPSKVSSI-XNQWGTPPSA-N 0 1 385.464 3.779 50 30 GHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000013130687 570748015 /nfs/dbraw/zinc/74/80/15/570748015.db2.gz HKGHWOLADRHPHJ-MRXNPFEDSA-N 0 1 386.245 3.966 50 30 GHEAMN CCNc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000032828766 570842163 /nfs/dbraw/zinc/84/21/63/570842163.db2.gz SVORPZGAWVRYFX-SFHVURJKSA-N 0 1 380.473 3.717 50 30 GHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000104185347 570897068 /nfs/dbraw/zinc/89/70/68/570897068.db2.gz IJKUSTKOEXVHOS-UYTDBDHRSA-N 0 1 395.415 3.612 50 30 GHEAMN COc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c(OC)c1OC ZINC000016213440 571046083 /nfs/dbraw/zinc/04/60/83/571046083.db2.gz JUKOWADVHYLTFF-UHFFFAOYSA-N 0 1 376.482 3.896 50 30 GHEAMN Cc1cnc(C2CCOCC2)n1CC1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000581808475 837705341 /nfs/dbraw/zinc/70/53/41/837705341.db2.gz SJNBTLSUYZNKDZ-UHFFFAOYSA-N 0 1 392.503 3.510 50 30 GHEAMN C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CCC(=O)[O-])c1ccnc2ccccc21 ZINC000244774144 834512053 /nfs/dbraw/zinc/51/20/53/834512053.db2.gz PONBXSSHHMVDIH-WSBRVHRESA-N 0 1 394.471 3.580 50 30 GHEAMN COc1cc(C=NN=c2[nH]c3ccccc3[nH]2)ccc1OC(=O)c1cccnc1 ZINC000254759713 853685584 /nfs/dbraw/zinc/68/55/84/853685584.db2.gz PZPBYUHSBXKLCY-UHFFFAOYSA-N 0 1 387.399 3.632 50 30 GHEAMN N#Cc1ccc(CN2CC[C@@H](NCc3ccsc3C(F)(F)F)C2=O)cc1 ZINC000529553013 855557954 /nfs/dbraw/zinc/55/79/54/855557954.db2.gz AKSZPBJKPJAJSW-OAHLLOKOSA-N 0 1 379.407 3.529 50 30 GHEAMN CN(C)c1ccc(/C=N\N=C2/NC(=O)C(Cc3cccc(Cl)c3)S2)cc1 ZINC000008450265 856219964 /nfs/dbraw/zinc/21/99/64/856219964.db2.gz DZQSVHGCPHUKCU-WCEBZYJUSA-N 0 1 386.908 3.570 50 30 GHEAMN Cc1csc2nc(C)nc(N3CCN(Cc4ccc(C#N)cc4)C[C@H]3C)c12 ZINC000225429171 858276689 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GHEAMN COc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1 ZINC000055089075 525839851 /nfs/dbraw/zinc/83/98/51/525839851.db2.gz RVZVJOBVWVHGMI-GOSISDBHSA-N 0 1 397.540 3.974 50 30 GHEAMN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c1 ZINC000019864100 526258216 /nfs/dbraw/zinc/25/82/16/526258216.db2.gz CKLZDNGVTJCSKP-HXUWFJFHSA-N 0 1 396.462 3.582 50 30 GHEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccncc2)no1 ZINC000006275833 570240045 /nfs/dbraw/zinc/24/00/45/570240045.db2.gz JIQGGOAZNKBSOP-QGZVFWFLSA-N 0 1 395.802 3.814 50 30 GHEAMN C=CCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(CC)cc3)S2)cc1 ZINC000006450562 570424353 /nfs/dbraw/zinc/42/43/53/570424353.db2.gz UQGYBHVMHMDBHC-KMUCBOENSA-N 0 1 393.512 3.978 50 30 GHEAMN COc1cc(C=Nn2c(=S)[nH]nc2-c2cccc(C)c2)cc(OC)c1OC ZINC000006055660 570465503 /nfs/dbraw/zinc/46/55/03/570465503.db2.gz NWTIDBYWIDFOIV-RGVLZGJSSA-N 0 1 384.461 3.824 50 30 GHEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000004602349 570497837 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3.843 50 30 GHEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000095547886 527672511 /nfs/dbraw/zinc/67/25/11/527672511.db2.gz KQCPTYXNVCECFN-HXUWFJFHSA-N 0 1 387.439 3.552 50 30 GHEAMN N#C[C@@H](c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003274044 570335183 /nfs/dbraw/zinc/33/51/83/570335183.db2.gz WWZQMNFSEMNSQU-AWEZNQCLSA-N 0 1 378.240 3.975 50 30 GHEAMN CCC1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000004940441 570376685 /nfs/dbraw/zinc/37/66/85/570376685.db2.gz FFNJZZGPBUHMTG-AVBHYHMMSA-N 0 1 382.445 3.839 50 30 GHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)s1 ZINC000006444696 570424140 /nfs/dbraw/zinc/42/41/40/570424140.db2.gz AKPYBJDIMPFPKG-INIZCTEOSA-N 0 1 395.415 3.769 50 30 GHEAMN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000008996917 570546074 /nfs/dbraw/zinc/54/60/74/570546074.db2.gz JHWLZFCJKWRFNJ-AWEZNQCLSA-N 0 1 383.454 3.691 50 30 GHEAMN CC1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC1 ZINC000004328609 570572976 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3.583 50 30 GHEAMN O=C(C1=C(O)C(=O)N(c2cncnc2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000005887567 212067459 /nfs/dbraw/zinc/06/74/59/212067459.db2.gz QYPSNEVKMDANHR-SFHVURJKSA-N 0 1 391.814 3.913 50 30 GHEAMN COc1cc(-c2n[nH]c(=S)n2N=Cc2ccc(F)cc2)cc(OC)c1OC ZINC000006004596 220912144 /nfs/dbraw/zinc/91/21/44/220912144.db2.gz YQRPCDUREXLOBD-KEBDBYFISA-N 0 1 388.424 3.655 50 30 GHEAMN C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000004592876 519124621 /nfs/dbraw/zinc/12/46/21/519124621.db2.gz MRGDVYRKIZLNLX-LICLKQGHSA-N 0 1 398.846 3.836 50 30 GHEAMN C=CCc1cc(CN2CCN(C/C=C\c3ccccc3)CC2)c(O)c(OC)c1 ZINC000096658658 519130093 /nfs/dbraw/zinc/13/00/93/519130093.db2.gz GGAMABSUEMKENI-XFFZJAGNSA-N 0 1 378.516 3.960 50 30 GHEAMN CCOc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc([N+](=O)[O-])c1O ZINC000036005120 520642471 /nfs/dbraw/zinc/64/24/71/520642471.db2.gz NFPJPGWPXVFYGK-IGCPIRJNSA-N 0 1 391.252 3.841 50 30 GHEAMN CC[C@H](C)c1ccc(C(=O)COC(=O)C2=C(Nc3ccccc3)OCC2=O)cc1 ZINC000006654002 522036112 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biogenic,in-vitro GHEAMN COc1ccc(/C=N/N=C2\SC(C)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000051366796 570238455 /nfs/dbraw/zinc/23/84/55/570238455.db2.gz YLJGWZUYNXTAHG-LZKUZYFISA-N 0 1 383.473 3.558 50 30 GHEAMN CN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F ZINC000005445534 570439904 /nfs/dbraw/zinc/43/99/04/570439904.db2.gz WNYOAAQALJSSLN-HNNXBMFYSA-N 0 1 390.208 3.796 50 30 GHEAMN C=CCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2ccc(CC)cc2)S1 ZINC000005234040 570523170 /nfs/dbraw/zinc/52/31/70/570523170.db2.gz CMGHXLSERZOYNP-VRMLFSPKSA-N 0 1 393.512 3.978 50 30 GHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005446187 570595265 /nfs/dbraw/zinc/59/52/65/570595265.db2.gz UFHQUTZAFKAWGH-AZUAARDMSA-N 0 1 395.430 3.891 50 30 GHEAMN CCOC(=O)c1ccccc1N=CC(C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000334158028 570875713 /nfs/dbraw/zinc/87/57/13/570875713.db2.gz IQOOUCHMMWBTTP-UHFFFAOYSA-N 0 1 390.848 3.731 50 30 GHEAMN N#Cc1cccc(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c1 ZINC000047261969 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