smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1nc2ccccc2[nH]1 ZINC000012347003 520259603 /nfs/dbraw/zinc/25/96/03/520259603.db2.gz WLLXHIXVIBYYRK-FQEVSTJZSA-N -1 3 425.492 4.243 50 30 IIEAHM CCOC(=O)C1=C(Nc2ccccc2F)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000036257995 520538631 /nfs/dbraw/zinc/53/86/31/520538631.db2.gz XDIGDGROYDIXSG-WOJGMQOQSA-N -1 3 445.468 4.092 50 30 IIEAHM CCOc1ccc(C=[NH+][N-]c2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[n-]2)cc1 ZINC000020608312 520853480 /nfs/dbraw/zinc/85/34/80/520853480.db2.gz YXYANOXDVKIAOJ-WYMPLXKRSA-N -1 3 439.585 4.383 50 30 IIEAHM CCOc1ccc(C=NNc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[n-]2)cc1 ZINC000020608312 520853489 /nfs/dbraw/zinc/85/34/89/520853489.db2.gz YXYANOXDVKIAOJ-WYMPLXKRSA-N -1 3 439.585 4.383 50 30 IIEAHM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCC(C)CC2)C1=O ZINC000020611507 522817863 /nfs/dbraw/zinc/81/78/63/522817863.db2.gz CUEJDLGYXZXMPX-FMCGGJTJSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1ccc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409850 524899742 /nfs/dbraw/zinc/89/97/42/524899742.db2.gz IDYKAKIUZQXTDA-ZSEKCTLFSA-N -1 3 436.443 4.205 50 30 IIEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000012348497 525280278 /nfs/dbraw/zinc/28/02/78/525280278.db2.gz ZFJLXRAFDOELCU-IBGZPJMESA-N -1 3 447.491 4.168 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000000709207 555546064 /nfs/dbraw/zinc/54/60/64/555546064.db2.gz XCPFCVBMMNUYEC-JOCHJYFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000000709207 555546066 /nfs/dbraw/zinc/54/60/66/555546066.db2.gz XCPFCVBMMNUYEC-JOCHJYFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COCCN1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000008400519 556166201 /nfs/dbraw/zinc/16/62/01/556166201.db2.gz GAUYFYGCKDCHNO-WJCPARMISA-N -1 3 433.327 4.405 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009089061 556245828 /nfs/dbraw/zinc/24/58/28/556245828.db2.gz VDNUFFLQOUBNLS-JOCHJYFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009089061 556245830 /nfs/dbraw/zinc/24/58/30/556245830.db2.gz VDNUFFLQOUBNLS-JOCHJYFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000009763863 556308529 /nfs/dbraw/zinc/30/85/29/556308529.db2.gz YJZVVSJAVSFMRQ-LJQANCHMSA-N -1 3 436.489 4.252 50 30 IIEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961517 556349384 /nfs/dbraw/zinc/34/93/84/556349384.db2.gz GAKGKCXKUKUHAH-OAQYLSRUSA-N -1 3 437.883 4.082 50 30 IIEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961517 556349388 /nfs/dbraw/zinc/34/93/88/556349388.db2.gz GAKGKCXKUKUHAH-OAQYLSRUSA-N -1 3 437.883 4.082 50 30 IIEAHM O=C1c2ccccc2C(NS(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccc([O-])cc1 ZINC000100822357 557188523 /nfs/dbraw/zinc/18/85/23/557188523.db2.gz VJJKXYKVMZVUPW-QQTULTPQSA-N -1 3 438.892 4.416 50 30 IIEAHM O=C1c2ccccc2C2=C1[C@@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201131 557249697 /nfs/dbraw/zinc/24/96/97/557249697.db2.gz CVRKIFLCWJCMSB-LJQANCHMSA-N -1 3 435.439 4.021 50 30 IIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000101502802 557289962 /nfs/dbraw/zinc/28/99/62/557289962.db2.gz YUNWJQPQHRKNDP-HOGKFDNTSA-N -1 3 430.435 4.410 50 30 IIEAHM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1[O-] ZINC000002851181 557316175 /nfs/dbraw/zinc/31/61/75/557316175.db2.gz WFROWMOGBXXYGM-UHFFFAOYSA-N -1 3 430.917 4.230 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102803573 557385995 /nfs/dbraw/zinc/38/59/95/557385995.db2.gz HPXXMMKYTUGICK-JBCNATCCSA-N -1 3 443.503 4.409 50 30 IIEAHM C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000002411321 569300946 /nfs/dbraw/zinc/30/09/46/569300946.db2.gz QODLKGJSYOAAOM-KXBFYZLASA-N -1 3 429.542 4.058 50 30 IIEAHM COc1ccc([C@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008971895 569492719 /nfs/dbraw/zinc/49/27/19/569492719.db2.gz TVGRNBLAAABWDN-HXUWFJFHSA-N -1 3 440.459 4.037 50 30 IIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009176187 569509731 /nfs/dbraw/zinc/50/97/31/569509731.db2.gz GPIHNZDVFNYUGS-MRJHHRETSA-N -1 3 426.944 4.412 50 30 IIEAHM Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2C)c(C)c1 ZINC000009442740 569535602 /nfs/dbraw/zinc/53/56/02/569535602.db2.gz NKLQPHJLSYSBNA-UHFFFAOYSA-N -1 3 449.532 4.302 50 30 IIEAHM COc1cc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCCC3)C2=O)cc(OC)c1OC ZINC000020590276 521965915 /nfs/dbraw/zinc/96/59/15/521965915.db2.gz IJXOUIXKOZVUBR-ODLFYWEKSA-N -1 3 439.508 4.329 50 30 biogenic IIEAHM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCCCC2)C1=O ZINC000020611529 522816948 /nfs/dbraw/zinc/81/69/48/522816948.db2.gz WWEANTNJHMLRSY-UUYOSTAYSA-N -1 3 425.481 4.020 50 30 biogenic IIEAHM COc1ccc(C([O-])=Cc2nc3cc(C#N)c(C#N)cc3n(C3CCCCC3)c2=O)cc1 ZINC000035326256 523541532 /nfs/dbraw/zinc/54/15/32/523541532.db2.gz FTNKUPOJGYPJTQ-LPYMAVHISA-N -1 3 426.476 4.297 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321490 525401714 /nfs/dbraw/zinc/40/17/14/525401714.db2.gz PEXZHTUQFSGMII-SZNDQCEHSA-N -1 3 448.479 4.075 50 30 IIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000858649 555571898 /nfs/dbraw/zinc/57/18/98/555571898.db2.gz LTUXWRMJWGHDLY-NRFANRHFSA-N -1 3 430.416 4.392 50 30 IIEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009560044 556299501 /nfs/dbraw/zinc/29/95/01/556299501.db2.gz QTTUOYCLTBQQHL-WMLDXEAASA-N -1 3 441.911 4.457 50 30 IIEAHM CC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccco3)[C@H]2c2ccccc2)nc1C ZINC000016741877 556635710 /nfs/dbraw/zinc/63/57/10/556635710.db2.gz DZMOOZZXYCKMSJ-GNISGLHKSA-N -1 3 434.473 4.430 50 30 IIEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccco3)[C@H]2c2ccccc2)nc1C ZINC000016741877 556635713 /nfs/dbraw/zinc/63/57/13/556635713.db2.gz DZMOOZZXYCKMSJ-GNISGLHKSA-N -1 3 434.473 4.430 50 30 IIEAHM Cc1onc(C(=O)C=CNc2ccc(OC(F)(F)F)cc2)c1C(=O)[N-]c1nccs1 ZINC000100101252 557299144 /nfs/dbraw/zinc/29/91/44/557299144.db2.gz LPIIJWCALISEMX-VOTSOKGWSA-N -1 3 438.387 4.399 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102674487 557363233 /nfs/dbraw/zinc/36/32/33/557363233.db2.gz OPGVMYVDPARICI-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102674487 557363236 /nfs/dbraw/zinc/36/32/36/557363236.db2.gz OPGVMYVDPARICI-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102865990 557404295 /nfs/dbraw/zinc/40/42/95/557404295.db2.gz HYSXNTHYNRAVMI-MRJHHRETSA-N -1 3 426.944 4.412 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000001464356 568819985 /nfs/dbraw/zinc/81/99/85/568819985.db2.gz FUCHLZMUXPTVCQ-QFIPXVFZSA-N -1 3 430.460 4.190 50 30 IIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 ZINC000020012606 569332325 /nfs/dbraw/zinc/33/23/25/569332325.db2.gz LDFKLZXCGGFRTB-UHFFFAOYSA-N -1 3 426.929 4.135 50 30 IIEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1C ZINC000020310088 569359966 /nfs/dbraw/zinc/35/99/66/569359966.db2.gz NKCNKEQLKCLQFB-NRFANRHFSA-N -1 3 442.943 4.192 50 30 IIEAHM N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000230033210 569418217 /nfs/dbraw/zinc/41/82/17/569418217.db2.gz CDNPVAMMBPNUFP-BDTNDASRSA-N -1 3 429.863 4.263 50 30 IIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009274447 569518213 /nfs/dbraw/zinc/51/82/13/569518213.db2.gz DUDXMDHGPHPPOS-LJQANCHMSA-N -1 3 436.489 4.257 50 30 IIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000009370560 569526821 /nfs/dbraw/zinc/52/68/21/569526821.db2.gz NBRMJHJNSBUKRI-NRFANRHFSA-N -1 3 446.415 4.092 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009379957 569527785 /nfs/dbraw/zinc/52/77/85/569527785.db2.gz KLDZZYZQEFLDRG-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009379957 569527786 /nfs/dbraw/zinc/52/77/86/569527786.db2.gz KLDZZYZQEFLDRG-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322220 525234483 /nfs/dbraw/zinc/23/44/83/525234483.db2.gz FQEJNSZXRWRVHH-NYHFZMIOSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321487 525235134 /nfs/dbraw/zinc/23/51/34/525235134.db2.gz PEXZHTUQFSGMII-LHSJRXKWSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389937 525401310 /nfs/dbraw/zinc/40/13/10/525401310.db2.gz ZDTIQGOIZJJUIY-JLCFBVMHSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Br)c1[O-] ZINC000000677568 555535735 /nfs/dbraw/zinc/53/57/35/555535735.db2.gz XPAJKEYKWFOLMA-ZVBGSRNCSA-N -1 3 448.342 4.004 50 30 IIEAHM CCOC(=O)C(=N[N-]c1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001793953 555716351 /nfs/dbraw/zinc/71/63/51/555716351.db2.gz JPGFVYFHMGCCFM-BUVRLJJBSA-N -1 3 443.765 4.481 50 30 IIEAHM CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c([O-])c(OC)c3)S2)cc1 ZINC000013914885 556332248 /nfs/dbraw/zinc/33/22/48/556332248.db2.gz DYNIHUCCFMVLCI-MHWRWJLKSA-N -1 3 432.885 4.123 50 30 IIEAHM O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)N[O-] ZINC000089630354 556744210 /nfs/dbraw/zinc/74/42/10/556744210.db2.gz QGZYDVAGYRLSKP-UHFFFAOYSA-N -1 3 433.512 4.132 50 30 investigational IIEAHM CCCOC(=O)c1cc(/N=C/c2cc(Br)ccc2[O-])ccc1N1CCOCC1 ZINC000098087269 557123814 /nfs/dbraw/zinc/12/38/14/557123814.db2.gz OBRPZLGFTFKQSY-OEAKJJBVSA-N -1 3 447.329 4.309 50 30 IIEAHM C=CCN(CC=C)Cn1c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2oc1=S ZINC000003246250 557145458 /nfs/dbraw/zinc/14/54/58/557145458.db2.gz AZEZWWIIPPLDMD-UHFFFAOYSA-N -1 3 445.566 4.405 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195439 557247691 /nfs/dbraw/zinc/24/76/91/557247691.db2.gz KOBXNYIHHBLDMQ-IBGZPJMESA-N -1 3 430.464 4.274 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000101101347 557255593 /nfs/dbraw/zinc/25/55/93/557255593.db2.gz HJSVTDCLQGTRLO-GHNGSUTGSA-N -1 3 439.265 4.059 50 30 IIEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313469 557272210 /nfs/dbraw/zinc/27/22/10/557272210.db2.gz RDDYVXIXELOEQD-MOBKVPTQSA-N -1 3 446.459 4.183 50 30 IIEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313984 557272496 /nfs/dbraw/zinc/27/24/96/557272496.db2.gz XXWLJXGJODIEEI-HOGKFDNTSA-N -1 3 446.459 4.183 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102571120 557354827 /nfs/dbraw/zinc/35/48/27/557354827.db2.gz IHEZNHXLSMSYLI-MOBKVPTQSA-N -1 3 433.435 4.469 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000102697449 557365080 /nfs/dbraw/zinc/36/50/80/557365080.db2.gz SDNMGLGKLSQUAK-NHFXJNLRSA-N -1 3 436.489 4.095 50 30 IIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102799786 557389743 /nfs/dbraw/zinc/38/97/43/557389743.db2.gz DPYWFBRBVMPKRR-MOBKVPTQSA-N -1 3 427.456 4.490 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102878998 557407514 /nfs/dbraw/zinc/40/75/14/557407514.db2.gz GPGARVZLKAFHHX-WOOAAIBNSA-N -1 3 436.489 4.100 50 30 IIEAHM C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002411322 569300950 /nfs/dbraw/zinc/30/09/50/569300950.db2.gz QODLKGJSYOAAOM-BEFAXECRSA-N -1 3 429.542 4.058 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccs1 ZINC000020309089 569359555 /nfs/dbraw/zinc/35/95/55/569359555.db2.gz VXBCXIMVMXHVOT-HXUWFJFHSA-N -1 3 436.533 4.137 50 30 IIEAHM CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1[O-] ZINC000002877813 569423819 /nfs/dbraw/zinc/42/38/19/569423819.db2.gz KXMHDEVXRPVYCQ-UHFFFAOYSA-N -1 3 439.566 4.213 50 30 IIEAHM COC(=O)c1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000008846469 569479041 /nfs/dbraw/zinc/47/90/41/569479041.db2.gz WZCKGUNFOTWRCE-GOSISDBHSA-N -1 3 444.281 4.033 50 30 IIEAHM COC(=O)c1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000008846469 569479042 /nfs/dbraw/zinc/47/90/42/569479042.db2.gz WZCKGUNFOTWRCE-GOSISDBHSA-N -1 3 444.281 4.033 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1 ZINC000245312622 569502902 /nfs/dbraw/zinc/50/29/02/569502902.db2.gz WNFITYMNYKCNAY-TZRRMPRUSA-N -1 3 439.471 4.008 50 30 IIEAHM C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3[O-])c2[C@H]1c1ccc(O)c(OC)c1 ZINC000009124169 569504265 /nfs/dbraw/zinc/50/42/65/569504265.db2.gz PICXYUVLISRQBD-OAQYLSRUSA-N -1 3 425.872 4.190 50 30 IIEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000020624312 521966184 /nfs/dbraw/zinc/96/61/84/521966184.db2.gz UAOOACARZZJCKB-PFHZTYADSA-N -1 3 439.508 4.409 50 30 biogenic IIEAHM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCCC[C@@H]2C)C1=O ZINC000020611040 522817345 /nfs/dbraw/zinc/81/73/45/522817345.db2.gz RMZDVXXBJPMCSY-WQKDKYNYSA-N -1 3 439.508 4.409 50 30 biogenic IIEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267207 524187223 /nfs/dbraw/zinc/18/72/23/524187223.db2.gz WSEWRHAMOLPSPZ-RNODOKPDSA-N -1 3 436.443 4.205 50 30 IIEAHM Cc1cc(C)nc(N=C([N-]S(=O)(=O)Cc2ccccc2)Nc2cccc(Cl)c2C)n1 ZINC000013482876 524577837 /nfs/dbraw/zinc/57/78/37/524577837.db2.gz XZSLRNGIQMRCGM-UHFFFAOYSA-N -1 3 443.960 4.465 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321488 525401174 /nfs/dbraw/zinc/40/11/74/525401174.db2.gz PEXZHTUQFSGMII-SPLOXXLWSA-N -1 3 448.479 4.075 50 30 IIEAHM N#CC(=C([O-])C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000051104431 526489708 /nfs/dbraw/zinc/48/97/08/526489708.db2.gz ZKQOWLYMBHLYLI-QKQONQEDSA-N -1 3 448.548 4.017 50 30 IIEAHM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc([O-])c(I)c1 ZINC000014011342 556355144 /nfs/dbraw/zinc/35/51/44/556355144.db2.gz LKUBQXGNDBJDKL-RIYZIHGNSA-N -1 3 440.237 4.028 50 30 IIEAHM COc1cccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000018195344 557247650 /nfs/dbraw/zinc/24/76/50/557247650.db2.gz HUGHUCLSMAHGEB-FQEVSTJZSA-N -1 3 445.519 4.383 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102571128 557354756 /nfs/dbraw/zinc/35/47/56/557354756.db2.gz IHEZNHXLSMSYLI-HOGKFDNTSA-N -1 3 433.435 4.469 50 30 IIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102931186 557412668 /nfs/dbraw/zinc/41/26/68/557412668.db2.gz PQAPUMFFVVDGFF-LFVOPCPISA-N -1 3 436.489 4.100 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000008741400 562963912 /nfs/dbraw/zinc/96/39/12/562963912.db2.gz QNPNZYIZUBBANC-FQEVSTJZSA-N -1 3 436.489 4.252 50 30 IIEAHM Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)c1 ZINC000001270341 568775636 /nfs/dbraw/zinc/77/56/36/568775636.db2.gz YSRWSFVUHKKZLE-MZJWZYIUSA-N -1 3 436.475 4.315 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000001464357 568820021 /nfs/dbraw/zinc/82/00/21/568820021.db2.gz FUCHLZMUXPTVCQ-JOCHJYFZSA-N -1 3 430.460 4.190 50 30 IIEAHM CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2[O-])c2nc3ccccc3nc21 ZINC000001872230 568917318 /nfs/dbraw/zinc/91/73/18/568917318.db2.gz RWCIFYLMVVQGPK-LQKURTRISA-N -1 3 444.539 4.455 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020308997 569359671 /nfs/dbraw/zinc/35/96/71/569359671.db2.gz MENDOWZVSBCBRO-LJQANCHMSA-N -1 3 449.334 4.229 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009234762 569514001 /nfs/dbraw/zinc/51/40/01/569514001.db2.gz WTXCVDZJJLDEKA-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009234762 569514002 /nfs/dbraw/zinc/51/40/02/569514002.db2.gz WTXCVDZJJLDEKA-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000009358707 569525745 /nfs/dbraw/zinc/52/57/45/569525745.db2.gz MKRJZAJTMIZFQE-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM C=CCNC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc([O-])cc1)CC2 ZINC000096915618 518925290 /nfs/dbraw/zinc/92/52/90/518925290.db2.gz FREPMSFXIZKXAN-XIGQLOAZSA-N -1 3 428.488 4.275 50 30 IIEAHM C=CCSc1ncc(Cl)c(C(=O)[N-]c2sc(C(C)=O)c(C)c2C(=O)OCC)n1 ZINC000021173376 519083404 /nfs/dbraw/zinc/08/34/04/519083404.db2.gz UJQAAGNBTBREMH-UHFFFAOYSA-N -1 3 439.946 4.410 50 30 IIEAHM CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036301389 520535853 /nfs/dbraw/zinc/53/58/53/520535853.db2.gz ZZLCCOLZCYPAAA-XDHOZWIPSA-N -1 3 441.505 4.343 50 30 IIEAHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-] ZINC000016692993 520902682 /nfs/dbraw/zinc/90/26/82/520902682.db2.gz UFFGDLPHPASWKF-LLVKDONJSA-N -1 3 444.538 4.178 50 30 IIEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCC3)C2=O)cc(OC)c1OC ZINC000020624443 521966678 /nfs/dbraw/zinc/96/66/78/521966678.db2.gz PUAHJUYQPGPVTR-ODLFYWEKSA-N -1 3 425.481 4.020 50 30 biogenic IIEAHM Cc1cc(C)nc(N=C([N-]S(=O)(=O)Cc2ccccc2)Nc2ccc(F)c(Cl)c2)n1 ZINC000013483120 524574299 /nfs/dbraw/zinc/57/42/99/524574299.db2.gz BJQJLORUTVWWQO-UHFFFAOYSA-N -1 3 447.923 4.105 50 30 IIEAHM COc1ccc([C@@H]2C(C(=O)C(C)C)=C([O-])C(=O)N2c2ccccc2OC)cc1OC(F)F ZINC000057878093 525216108 /nfs/dbraw/zinc/21/61/08/525216108.db2.gz OPLXJAOQYHCYIO-LJQANCHMSA-N -1 3 447.434 4.430 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])C(C)C)C(=O)C(=O)N2c2ccccc2OC)cc1OC(F)F ZINC000057878093 525216116 /nfs/dbraw/zinc/21/61/16/525216116.db2.gz OPLXJAOQYHCYIO-LJQANCHMSA-N -1 3 447.434 4.430 50 30 IIEAHM COc1cccc(C([O-])=Cc2nc3ccc(C(=O)NCc4ccc(C)cc4)cc3[nH]c2=O)c1 ZINC000013363975 525779406 /nfs/dbraw/zinc/77/94/06/525779406.db2.gz GMVVAIBEQSUAAD-UCQKPKSFSA-N -1 3 441.487 4.064 50 30 IIEAHM COc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])cc1 ZINC000008397948 556164548 /nfs/dbraw/zinc/16/45/48/556164548.db2.gz SHRVGFCWYAYFEV-QPJJXVBHSA-N -1 3 440.087 4.182 50 30 IIEAHM COc1ccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])cc1 ZINC000097474770 556216735 /nfs/dbraw/zinc/21/67/35/556216735.db2.gz SHRVGFCWYAYFEV-DAXSKMNVSA-N -1 3 440.087 4.182 50 30 IIEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000101621128 557292457 /nfs/dbraw/zinc/29/24/57/557292457.db2.gz LRULAPGAORFRHI-MOBKVPTQSA-N -1 3 442.427 4.424 50 30 IIEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102604618 557358172 /nfs/dbraw/zinc/35/81/72/557358172.db2.gz IZCCMKLAWVBOIJ-JMVURQKYSA-N -1 3 432.501 4.401 50 30 IIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)ccc2OCC(C)(C)C1=O ZINC000009171260 562967889 /nfs/dbraw/zinc/96/78/89/562967889.db2.gz DWYYURGOONVYKR-UHFFFAOYSA-N -1 3 440.565 4.304 50 30 IIEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O ZINC000006089717 568823314 /nfs/dbraw/zinc/82/33/14/568823314.db2.gz QIBXWDSIGWHLAW-QFIPXVFZSA-N -1 3 430.460 4.277 50 30 IIEAHM COc1cc(C=Nn2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Br)c1[O-] ZINC000252637109 569208199 /nfs/dbraw/zinc/20/81/99/569208199.db2.gz XPAJKEYKWFOLMA-UHFFFAOYSA-N -1 3 448.342 4.004 50 30 IIEAHM C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000002411319 569300898 /nfs/dbraw/zinc/30/08/98/569300898.db2.gz QODLKGJSYOAAOM-HNAYVOBHSA-N -1 3 429.542 4.058 50 30 IIEAHM C=CCSc1ncc(Cl)c(C(=O)[N-]c2nc(C)c(C(=O)OCC(C)C)s2)n1 ZINC000008916268 569485732 /nfs/dbraw/zinc/48/57/32/569485732.db2.gz QYTVUVYOYRVXDY-UHFFFAOYSA-N -1 3 426.951 4.238 50 30 IIEAHM Cc1c(F)cc(C(=O)[N-]c2nnc(SCc3ccc(C#N)cc3)s2)cc1[N+](=O)[O-] ZINC000040140466 569491589 /nfs/dbraw/zinc/49/15/89/569491589.db2.gz AFTKOIZZTXLDEF-UHFFFAOYSA-N -1 3 429.458 4.310 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000008996252 569495732 /nfs/dbraw/zinc/49/57/32/569495732.db2.gz IYTWQTGHQPSHJO-OAQYLSRUSA-N -1 3 434.448 4.092 50 30 IIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009043777 569497845 /nfs/dbraw/zinc/49/78/45/569497845.db2.gz GPIHNZDVFNYUGS-JBCNATCCSA-N -1 3 426.944 4.412 50 30 IIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OCCC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171483 569509365 /nfs/dbraw/zinc/50/93/65/569509365.db2.gz MXGJBLONWYSMBP-UHFFFAOYSA-N -1 3 444.553 4.214 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009356923 569525487 /nfs/dbraw/zinc/52/54/87/569525487.db2.gz MDIAWGIRUCOJDB-QFIPXVFZSA-N -1 3 443.459 4.444 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009356923 569525488 /nfs/dbraw/zinc/52/54/88/569525488.db2.gz MDIAWGIRUCOJDB-QFIPXVFZSA-N -1 3 443.459 4.444 50 30 IIEAHM C=C(C)CN(CC)Cc1cc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000045796246 518599702 /nfs/dbraw/zinc/59/97/02/518599702.db2.gz IFHQLPZFIALOEH-ISKFKSNPSA-N -1 3 433.552 4.263 50 30 IIEAHM CCOC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccc(Br)s3)sc2C1 ZINC000012378133 520969155 /nfs/dbraw/zinc/96/91/55/520969155.db2.gz XSHZCXYMHSOCQC-UHFFFAOYSA-N -1 3 440.344 4.211 50 30 IIEAHM CN(C)c1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012346800 522243731 /nfs/dbraw/zinc/24/37/31/522243731.db2.gz CHBDDRGXJYVQRI-NRFANRHFSA-N -1 3 428.536 4.432 50 30 IIEAHM COc1ccc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409852 524899072 /nfs/dbraw/zinc/89/90/72/524899072.db2.gz IDYKAKIUZQXTDA-ASSNKEHSSA-N -1 3 436.443 4.205 50 30 IIEAHM O=S(=O)(NN=c1[n-]cc(C(F)(F)F)cc1Cl)c1ccc(F)c(C(F)(F)F)c1 ZINC000058378275 527234248 /nfs/dbraw/zinc/23/42/48/527234248.db2.gz GVAARFLWBDIGOR-UHFFFAOYSA-N -1 3 437.724 4.217 50 30 IIEAHM CC1CCN(S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)CC1 ZINC000008951932 556236181 /nfs/dbraw/zinc/23/61/81/556236181.db2.gz ITYOQXMEVPKZJK-FYJGNVAPSA-N -1 3 437.359 4.326 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000009763864 556308577 /nfs/dbraw/zinc/30/85/77/556308577.db2.gz YJZVVSJAVSFMRQ-IBGZPJMESA-N -1 3 436.489 4.252 50 30 IIEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961516 556349319 /nfs/dbraw/zinc/34/93/19/556349319.db2.gz GAKGKCXKUKUHAH-NRFANRHFSA-N -1 3 437.883 4.082 50 30 IIEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961516 556349320 /nfs/dbraw/zinc/34/93/20/556349320.db2.gz GAKGKCXKUKUHAH-NRFANRHFSA-N -1 3 437.883 4.082 50 30 IIEAHM COc1cc(Br)c(Br)c(C=NNc2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000023484967 557094625 /nfs/dbraw/zinc/09/46/25/557094625.db2.gz LGZRSLBEGUDFGW-REZTVBANSA-N -1 3 445.067 4.280 50 30 IIEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313985 557272457 /nfs/dbraw/zinc/27/24/57/557272457.db2.gz XXWLJXGJODIEEI-MOBKVPTQSA-N -1 3 446.459 4.183 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802888 557391274 /nfs/dbraw/zinc/39/12/74/557391274.db2.gz NXGSWJKFYYQYLC-MRJHHRETSA-N -1 3 430.416 4.230 50 30 IIEAHM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000102926237 557410080 /nfs/dbraw/zinc/41/00/80/557410080.db2.gz PZUYRDAYPOGLNM-HVESIFNPSA-N -1 3 426.519 4.456 50 30 IIEAHM CCOc1cc(Br)cc(C=NN2C(=S)N=NC2c2ccc(C)cc2)c1[O-] ZINC000252623440 569202183 /nfs/dbraw/zinc/20/21/83/569202183.db2.gz ORKBJZKPNYDWNG-UHFFFAOYSA-N -1 3 433.331 4.291 50 30 IIEAHM COc1cc(-c2nc3ccccn3c2N=Cc2ccc(OC(C)=O)c(OC)c2)ccc1[O-] ZINC000252642951 569209474 /nfs/dbraw/zinc/20/94/74/569209474.db2.gz ZRUBMBPHABORDV-UHFFFAOYSA-N -1 3 431.448 4.400 50 30 IIEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(-c3ccccc3[N+](=O)[O-])o1)CCC2 ZINC000002882910 569424064 /nfs/dbraw/zinc/42/40/64/569424064.db2.gz HBYUSKUEWOQACI-UHFFFAOYSA-N -1 3 438.490 4.403 50 30 IIEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(C)=O)sc3[n-]2)nnc1-c1ccoc1C ZINC000003427643 569450629 /nfs/dbraw/zinc/45/06/29/569450629.db2.gz PSARZSNGDHVTLH-UHFFFAOYSA-N -1 3 441.538 4.134 50 30 IIEAHM C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3[O-])c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000009124170 569504313 /nfs/dbraw/zinc/50/43/13/569504313.db2.gz PICXYUVLISRQBD-NRFANRHFSA-N -1 3 425.872 4.190 50 30 IIEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2OCC(C)(C)C1=O ZINC000009166853 569508934 /nfs/dbraw/zinc/50/89/34/569508934.db2.gz QPUGDDIGSKMGMU-UHFFFAOYSA-N -1 3 428.554 4.350 50 30 IIEAHM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2sccc2C#N)c1 ZINC000009167894 569509082 /nfs/dbraw/zinc/50/90/82/569509082.db2.gz BBLFIPJFUZLEBA-UHFFFAOYSA-N -1 3 449.916 4.490 50 30 IIEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020611610 520416523 /nfs/dbraw/zinc/41/65/23/520416523.db2.gz OPCCZQLYUPXLJG-MOSHPQCFSA-N -1 3 427.497 4.266 50 30 biogenic IIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@@H]2c2ccc(F)cc2F)cc1 ZINC000058306428 521481134 /nfs/dbraw/zinc/48/11/34/521481134.db2.gz SUOFIXIKGHXPIB-IBGZPJMESA-N -1 3 427.403 4.021 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102925748 525215632 /nfs/dbraw/zinc/21/56/32/525215632.db2.gz QKHUAFRWFQPFAR-GROYHEBESA-N -1 3 426.519 4.456 50 30 IIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322464 525267996 /nfs/dbraw/zinc/26/79/96/525267996.db2.gz VPTUZPMVNOEBCF-ASSNKEHSSA-N -1 3 436.443 4.205 50 30 IIEAHM [O-]c1ccc(Br)cc1CN=Nc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 ZINC000012374762 526341422 /nfs/dbraw/zinc/34/14/22/526341422.db2.gz SARUFNHBEJKGPA-UFFVCSGVSA-N -1 3 443.692 4.359 50 30 IIEAHM O=C(C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000012615104 527593097 /nfs/dbraw/zinc/59/30/97/527593097.db2.gz RQFLFUCTAYEBSS-LPYMAVHISA-N -1 3 444.163 4.140 50 30 IIEAHM O=C(C(N=Nc1ccc([N+](=O)[O-])cc1)=C([O-])c1ccc(Br)cc1)C(F)(F)F ZINC000012615104 527593101 /nfs/dbraw/zinc/59/31/01/527593101.db2.gz RQFLFUCTAYEBSS-LPYMAVHISA-N -1 3 444.163 4.140 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 ZINC000009110325 556247398 /nfs/dbraw/zinc/24/73/98/556247398.db2.gz OYHASEGGJCHDRX-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 ZINC000009110325 556247400 /nfs/dbraw/zinc/24/74/00/556247400.db2.gz OYHASEGGJCHDRX-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009354861 556284736 /nfs/dbraw/zinc/28/47/36/556284736.db2.gz JAUSFTUDCKLVEX-SFHVURJKSA-N -1 3 446.290 4.452 50 30 IIEAHM Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)[N-]c3sc4c(c3C#N)CC[C@@H](C)C4)nn21 ZINC000013644472 556705406 /nfs/dbraw/zinc/70/54/06/556705406.db2.gz AFEUWCZPVPHPNF-GFCCVEGCSA-N -1 3 445.552 4.057 50 30 IIEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102604611 557358089 /nfs/dbraw/zinc/35/80/89/557358089.db2.gz IZCCMKLAWVBOIJ-JHSICFKJSA-N -1 3 432.501 4.401 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000102663892 557362346 /nfs/dbraw/zinc/36/23/46/557362346.db2.gz MQBLTUUSRBXJPR-SPKPZRPVSA-N -1 3 447.516 4.105 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 ZINC000102798894 557389389 /nfs/dbraw/zinc/38/93/89/557389389.db2.gz BDSFHJYBTDXPDF-HVESIFNPSA-N -1 3 426.519 4.456 50 30 IIEAHM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102801373 557390852 /nfs/dbraw/zinc/39/08/52/557390852.db2.gz SUQXCPCALRSUJC-HVESIFNPSA-N -1 3 426.519 4.456 50 30 IIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000102865987 557404432 /nfs/dbraw/zinc/40/44/32/557404432.db2.gz HYSXNTHYNRAVMI-JBCNATCCSA-N -1 3 426.944 4.412 50 30 IIEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3c(c2)OCCO3)c1[O-] ZINC000001435124 568795860 /nfs/dbraw/zinc/79/58/60/568795860.db2.gz WBPFLHBDJFNQNF-UFWORHAWSA-N -1 3 443.091 4.448 50 30 IIEAHM CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000006143374 568845586 /nfs/dbraw/zinc/84/55/86/568845586.db2.gz UTUNGRIWTTUHBB-AUEPDCJTSA-N -1 3 448.310 4.204 50 30 IIEAHM C=CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000002261658 569215833 /nfs/dbraw/zinc/21/58/33/569215833.db2.gz SFQQSJKWBGGURG-ATVHPVEESA-N -1 3 430.938 4.451 50 30 IIEAHM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)NCc4ccc(C)cc4)cc3[nH]c2=O)cc1 ZINC000020156537 569353759 /nfs/dbraw/zinc/35/37/59/569353759.db2.gz KFWRFYHOYRTOSY-UCQKPKSFSA-N -1 3 441.487 4.064 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccs1 ZINC000020309086 569359542 /nfs/dbraw/zinc/35/95/42/569359542.db2.gz VXBCXIMVMXHVOT-FQEVSTJZSA-N -1 3 436.533 4.137 50 30 IIEAHM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000009194770 569510934 /nfs/dbraw/zinc/51/09/34/569510934.db2.gz NXWQOIRBCIVNNV-UHFFFAOYSA-N -1 3 426.469 4.444 50 30 IIEAHM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000009234559 569513991 /nfs/dbraw/zinc/51/39/91/569513991.db2.gz CDNPVAMMBPNUFP-YPAWHYETSA-N -1 3 429.863 4.263 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009358885 569525741 /nfs/dbraw/zinc/52/57/41/569525741.db2.gz JIZVTCKKJBYBRL-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009358885 569525742 /nfs/dbraw/zinc/52/57/42/569525742.db2.gz JIZVTCKKJBYBRL-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)c(OC)c1 ZINC000009601036 569551521 /nfs/dbraw/zinc/55/15/21/569551521.db2.gz YMVHCLGQBUQOBZ-JOCHJYFZSA-N -1 3 430.460 4.190 50 30 IIEAHM COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000815974 522914572 /nfs/dbraw/zinc/91/45/72/522914572.db2.gz JPNBZXVZTISHHK-HXUWFJFHSA-N -1 3 430.932 4.035 50 30 IIEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321948 522964456 /nfs/dbraw/zinc/96/44/56/522964456.db2.gz WWCQCVKKSOVESX-ZUOKHONESA-N -1 3 438.871 4.417 50 30 IIEAHM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCCC3)C2=O)c(OC)c1OC ZINC000020591098 523418915 /nfs/dbraw/zinc/41/89/15/523418915.db2.gz XXMSLTILVUHNGE-MOSHPQCFSA-N -1 3 439.508 4.329 50 30 biogenic IIEAHM COc1ccc(NC(C)=O)cc1N1C(=O)C(=O)C(=C([O-])C2CC2)[C@@H]1c1ccc(C)cc1C ZINC000058308598 524668746 /nfs/dbraw/zinc/66/87/46/524668746.db2.gz JSQLGMRNWGAMDY-QFIPXVFZSA-N -1 3 434.492 4.150 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000008743645 556208134 /nfs/dbraw/zinc/20/81/34/556208134.db2.gz HLTJGUWDKMKLNV-GOSISDBHSA-N -1 3 439.265 4.216 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009177696 556250088 /nfs/dbraw/zinc/25/00/88/556250088.db2.gz RCKXTXRCSJCFEA-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccccc2F)cc1OC ZINC000018196947 557248717 /nfs/dbraw/zinc/24/87/17/557248717.db2.gz DSGFQBBWFVTEDI-RBZFPXEDSA-N -1 3 435.455 4.230 50 30 IIEAHM COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c([O-])c(OC)c3)C(=O)N2C)cc1 ZINC000100260538 557396775 /nfs/dbraw/zinc/39/67/75/557396775.db2.gz WJDKDXIXSNZNKY-VCFFLEAFSA-N -1 3 432.885 4.075 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC ZINC000006244997 562946570 /nfs/dbraw/zinc/94/65/70/562946570.db2.gz ASMCYXUZRSRWIY-JOCHJYFZSA-N -1 3 430.460 4.190 50 30 IIEAHM O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1)N1CCOCC1 ZINC000001057437 568654240 /nfs/dbraw/zinc/65/42/40/568654240.db2.gz XFUCCSNQHFCIPK-SSDVNMTOSA-N -1 3 447.969 4.357 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccccc1F ZINC000020309125 569359685 /nfs/dbraw/zinc/35/96/85/569359685.db2.gz GIIBBEBPOFPODY-QFIPXVFZSA-N -1 3 448.494 4.215 50 30 IIEAHM N#Cc1c([N-]C(=O)c2cnn3c2nccc3-c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000002798312 569421713 /nfs/dbraw/zinc/42/17/13/569421713.db2.gz FDIQRVSRWKQRED-UHFFFAOYSA-N -1 3 444.476 4.369 50 30 IIEAHM CCN(CC)S(=O)(=O)c1cc(C(=O)[N-]c2c(C#N)oc3ccccc32)ccc1Cl ZINC000003418982 569450336 /nfs/dbraw/zinc/45/03/36/569450336.db2.gz HCFRWVVXZJPRLP-UHFFFAOYSA-N -1 3 431.901 4.241 50 30 IIEAHM COc1ccc([C@@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008971893 569492732 /nfs/dbraw/zinc/49/27/32/569492732.db2.gz TVGRNBLAAABWDN-FQEVSTJZSA-N -1 3 440.459 4.037 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009272335 569517905 /nfs/dbraw/zinc/51/79/05/569517905.db2.gz JAIZOKCKMKFBRF-HSZRJFAPSA-N -1 3 442.471 4.437 50 30 IIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009272335 569517906 /nfs/dbraw/zinc/51/79/06/569517906.db2.gz JAIZOKCKMKFBRF-HSZRJFAPSA-N -1 3 442.471 4.437 50 30 IIEAHM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000009308345 569521469 /nfs/dbraw/zinc/52/14/69/569521469.db2.gz KYALBPLGYULVJR-YPAWHYETSA-N -1 3 429.863 4.263 50 30 IIEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1F ZINC000003023163 518954925 /nfs/dbraw/zinc/95/49/25/518954925.db2.gz JBEXKYWYLDMNLE-UHFFFAOYSA-N -1 3 426.469 4.335 50 30 IIEAHM CN(C)c1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012346791 522249327 /nfs/dbraw/zinc/24/93/27/522249327.db2.gz CHBDDRGXJYVQRI-OAQYLSRUSA-N -1 3 428.536 4.432 50 30 IIEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267836 522833158 /nfs/dbraw/zinc/83/31/58/522833158.db2.gz PJSDZZONSVLHGW-PEBXRYMYSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322219 525401128 /nfs/dbraw/zinc/40/11/28/525401128.db2.gz FQEJNSZXRWRVHH-IVZQSRNASA-N -1 3 448.479 4.075 50 30 IIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000000631176 555514867 /nfs/dbraw/zinc/51/48/67/555514867.db2.gz VSGDFFAKXNJWIJ-SFHVURJKSA-N -1 3 448.500 4.329 50 30 IIEAHM COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000001012339 555601887 /nfs/dbraw/zinc/60/18/87/555601887.db2.gz CQUZGUGGTIEPEX-PMDYYOJLSA-N -1 3 447.310 4.175 50 30 IIEAHM CCOc1cccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000008432503 556171783 /nfs/dbraw/zinc/17/17/83/556171783.db2.gz VSXFWRNNVUDVKJ-YBNTXHARSA-N -1 3 444.944 4.079 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000009110326 556247436 /nfs/dbraw/zinc/24/74/36/556247436.db2.gz OYHASEGGJCHDRX-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000009110326 556247438 /nfs/dbraw/zinc/24/74/38/556247438.db2.gz OYHASEGGJCHDRX-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380616 556287148 /nfs/dbraw/zinc/28/71/48/556287148.db2.gz POAYUYOSSYKIEK-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000009380373 556287203 /nfs/dbraw/zinc/28/72/03/556287203.db2.gz CBEANKAMZWLDCG-MJGXDETHSA-N -1 3 427.835 4.229 50 30 IIEAHM COC(=O)c1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000000719231 557149311 /nfs/dbraw/zinc/14/93/11/557149311.db2.gz WZCKGUNFOTWRCE-SFHVURJKSA-N -1 3 444.281 4.033 50 30 IIEAHM COC(=O)c1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000000719231 557149313 /nfs/dbraw/zinc/14/93/13/557149313.db2.gz WZCKGUNFOTWRCE-SFHVURJKSA-N -1 3 444.281 4.033 50 30 IIEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000101621124 557292386 /nfs/dbraw/zinc/29/23/86/557292386.db2.gz LRULAPGAORFRHI-HOGKFDNTSA-N -1 3 442.427 4.424 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102520130 557351477 /nfs/dbraw/zinc/35/14/77/557351477.db2.gz LPSQKSXEDHBWIN-SELCWUDQSA-N -1 3 446.290 4.295 50 30 IIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1 ZINC000102577464 557355078 /nfs/dbraw/zinc/35/50/78/557355078.db2.gz GGYCPDNLYPZIRU-GOSISDBHSA-N -1 3 436.309 4.493 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102594631 557357222 /nfs/dbraw/zinc/35/72/22/557357222.db2.gz UHIVNWFZWKPHOW-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102594631 557357224 /nfs/dbraw/zinc/35/72/24/557357224.db2.gz UHIVNWFZWKPHOW-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802887 557390846 /nfs/dbraw/zinc/39/08/46/557390846.db2.gz NXGSWJKFYYQYLC-JBCNATCCSA-N -1 3 430.416 4.230 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000001009641 568651270 /nfs/dbraw/zinc/65/12/70/568651270.db2.gz LFLUYPGPXPKIJO-LJQANCHMSA-N -1 3 429.476 4.056 50 30 IIEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000006016481 568740231 /nfs/dbraw/zinc/74/02/31/568740231.db2.gz YBMYGDBKZPALNV-IBGZPJMESA-N -1 3 436.489 4.339 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)cc1OC ZINC000019137990 568745195 /nfs/dbraw/zinc/74/51/95/568745195.db2.gz IEWNQXASHSBVTB-QFIPXVFZSA-N -1 3 430.460 4.190 50 30 IIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000001481290 568825235 /nfs/dbraw/zinc/82/52/35/568825235.db2.gz HWWUSBOFBMDUDP-SFHVURJKSA-N -1 3 448.500 4.329 50 30 IIEAHM CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000006143452 568845661 /nfs/dbraw/zinc/84/56/61/568845661.db2.gz MJWFRFHPQPAFKF-AUEPDCJTSA-N -1 3 448.310 4.204 50 30 IIEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008827593 569477745 /nfs/dbraw/zinc/47/77/45/569477745.db2.gz DCBSMIPMXNVGJL-NRFANRHFSA-N -1 3 434.448 4.092 50 30 IIEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009329421 569522864 /nfs/dbraw/zinc/52/28/64/569522864.db2.gz JJOGTEGZHJJQBX-NRFANRHFSA-N -1 3 434.448 4.092 50 30 IIEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009329422 569522904 /nfs/dbraw/zinc/52/29/04/569522904.db2.gz JJOGTEGZHJJQBX-OAQYLSRUSA-N -1 3 434.448 4.092 50 30 IIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009412306 569531610 /nfs/dbraw/zinc/53/16/10/569531610.db2.gz DDKBTICIHPIHDP-QFIPXVFZSA-N -1 3 448.475 4.482 50 30 IIEAHM COc1cc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000009459429 569536859 /nfs/dbraw/zinc/53/68/59/569536859.db2.gz CBLIOMVPXHALBY-OAQYLSRUSA-N -1 3 446.415 4.092 50 30 IIEAHM CCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000012411882 521110957 /nfs/dbraw/zinc/11/09/57/521110957.db2.gz DKOVEWBVKAMIDN-YBNTXHARSA-N -1 3 444.944 4.079 50 30 IIEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267833 522837664 /nfs/dbraw/zinc/83/76/64/522837664.db2.gz PJSDZZONSVLHGW-RCDICMHDSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCCC2)C1=O ZINC000020518786 523489929 /nfs/dbraw/zinc/48/99/29/523489929.db2.gz TUGDBWFAGJZHAE-ODLFYWEKSA-N -1 3 430.298 4.375 50 30 IIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267208 524130325 /nfs/dbraw/zinc/13/03/25/524130325.db2.gz WSEWRHAMOLPSPZ-RBZFPXEDSA-N -1 3 436.443 4.205 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389936 525232721 /nfs/dbraw/zinc/23/27/21/525232721.db2.gz ZDTIQGOIZJJUIY-RCDICMHDSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321489 525235046 /nfs/dbraw/zinc/23/50/46/525235046.db2.gz PEXZHTUQFSGMII-QKKBWIMNSA-N -1 3 448.479 4.075 50 30 IIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001196815 555677059 /nfs/dbraw/zinc/67/70/59/555677059.db2.gz FQDOMHUZZNXFEI-GOSISDBHSA-N -1 3 444.281 4.115 50 30 IIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(Br)cc2)cc1 ZINC000001196815 555677063 /nfs/dbraw/zinc/67/70/63/555677063.db2.gz FQDOMHUZZNXFEI-GOSISDBHSA-N -1 3 444.281 4.115 50 30 IIEAHM O=C(CSc1nc2ccc(/N=C\c3cc(Cl)ccc3[O-])cc2s1)N1CCOCC1 ZINC000100457547 557261738 /nfs/dbraw/zinc/26/17/38/557261738.db2.gz XFUCCSNQHFCIPK-JJFYIABZSA-N -1 3 447.969 4.357 50 30 IIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101503825 557290271 /nfs/dbraw/zinc/29/02/71/557290271.db2.gz RORNBABCNDBEGQ-HOGKFDNTSA-N -1 3 430.435 4.410 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(/C=N/[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000101985634 557297649 /nfs/dbraw/zinc/29/76/49/557297649.db2.gz BLFGYNNFNVQHRM-OSCMMYHMSA-N -1 3 438.483 4.096 50 30 IIEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000102577262 557355192 /nfs/dbraw/zinc/35/51/92/557355192.db2.gz NPABCWWKNVJEKZ-HXUWFJFHSA-N -1 3 431.492 4.080 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1C ZINC000006499086 562946936 /nfs/dbraw/zinc/94/69/36/562946936.db2.gz WDXNQYPNNSDNCA-OAQYLSRUSA-N -1 3 434.448 4.092 50 30 IIEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc(Br)s2)c(C#N)c1C ZINC000001056241 568654564 /nfs/dbraw/zinc/65/45/64/568654564.db2.gz LYEFQENUORSOTA-UHFFFAOYSA-N -1 3 426.361 4.487 50 30 IIEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)c(C)c2)ccc1Cl ZINC000015583249 568828484 /nfs/dbraw/zinc/82/84/84/568828484.db2.gz CKRHMXZISNPMRO-UHFFFAOYSA-N -1 3 443.750 4.128 50 30 IIEAHM COc1cc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc(Br)c1[O-] ZINC000001478758 569180549 /nfs/dbraw/zinc/18/05/49/569180549.db2.gz UNTCWCJDADVZLB-UFWORHAWSA-N -1 3 439.722 4.246 50 30 IIEAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3cccc(OC)c3O)cc2)cc1 ZINC000252462465 569184713 /nfs/dbraw/zinc/18/47/13/569184713.db2.gz SNFYEJUOOFVVKO-UHFFFAOYSA-N -1 3 426.494 4.351 50 30 IIEAHM C=C(C[C@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@H]1CC=C(C)CC1 ZINC000002503871 569406003 /nfs/dbraw/zinc/40/60/03/569406003.db2.gz CYPGCXPAVMIZPQ-LPHOPBHVSA-N -1 3 431.476 4.132 50 30 IIEAHM CCOc1cc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846470 569479054 /nfs/dbraw/zinc/47/90/54/569479054.db2.gz IHQCEIPHLWJJAR-LJQANCHMSA-N -1 3 446.297 4.351 50 30 IIEAHM CCOc1cc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846470 569479055 /nfs/dbraw/zinc/47/90/55/569479055.db2.gz IHQCEIPHLWJJAR-LJQANCHMSA-N -1 3 446.297 4.351 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C)n3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009601428 569551580 /nfs/dbraw/zinc/55/15/80/569551580.db2.gz ZYJBYUXPULAZEI-HSZRJFAPSA-N -1 3 443.503 4.248 50 30 IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C)n3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009601428 569551581 /nfs/dbraw/zinc/55/15/81/569551581.db2.gz ZYJBYUXPULAZEI-HSZRJFAPSA-N -1 3 443.503 4.248 50 30 IIEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009167129 518875759 /nfs/dbraw/zinc/87/57/59/518875759.db2.gz JWBFAKBUGOMRBR-UHFFFAOYSA-N -1 3 444.553 4.050 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4[O-])nc3c1[C@H]2c1ccco1 ZINC000013572997 520269968 /nfs/dbraw/zinc/26/99/68/520269968.db2.gz IJYTWBVKDVXQLZ-IBGZPJMESA-N -1 3 428.448 4.257 50 30 IIEAHM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCCC[C@H]2C)C1=O ZINC000020611042 522818203 /nfs/dbraw/zinc/81/82/03/522818203.db2.gz RMZDVXXBJPMCSY-HQXWYHRWSA-N -1 3 439.508 4.409 50 30 biogenic IIEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267834 522831743 /nfs/dbraw/zinc/83/17/43/522831743.db2.gz PJSDZZONSVLHGW-FPTDNZKUSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc(C([O-])=Cc2nc3cc(C#N)c(C#N)cc3n(Cc3ccccc3)c2=O)cc1 ZINC000066089268 523544035 /nfs/dbraw/zinc/54/40/35/523544035.db2.gz JGNHZDAXISTVQI-YDZHTSKRSA-N -1 3 434.455 4.164 50 30 IIEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O ZINC000018069106 557235008 /nfs/dbraw/zinc/23/50/08/557235008.db2.gz QIBXWDSIGWHLAW-JOCHJYFZSA-N -1 3 430.460 4.277 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000101101345 557255653 /nfs/dbraw/zinc/25/56/53/557255653.db2.gz HJSVTDCLQGTRLO-SELCWUDQSA-N -1 3 439.265 4.059 50 30 IIEAHM O=c1[nH]c2c(-c3nc(-c4ccc(Br)cc4)cs3)c([O-])cn2c2ccccc12 ZINC000102135449 557313331 /nfs/dbraw/zinc/31/33/31/557313331.db2.gz ARDFTVWSPBRBCN-UHFFFAOYSA-N -1 3 438.306 4.074 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102520118 557351423 /nfs/dbraw/zinc/35/14/23/557351423.db2.gz LPSQKSXEDHBWIN-GHNGSUTGSA-N -1 3 446.290 4.295 50 30 IIEAHM Cc1cc(Cl)c(S(=O)(=O)[N-]NC2=CC(=O)C[C@H](c3ccccc3)C2)c(Cl)c1 ZINC000000849600 557829516 /nfs/dbraw/zinc/82/95/16/557829516.db2.gz RZNLOJWINVOXJD-CQSZACIVSA-N -1 3 425.337 4.115 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC ZINC000006244976 562946562 /nfs/dbraw/zinc/94/65/62/562946562.db2.gz ASMCYXUZRSRWIY-QFIPXVFZSA-N -1 3 430.460 4.190 50 30 IIEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000006016476 568740077 /nfs/dbraw/zinc/74/00/77/568740077.db2.gz YBMYGDBKZPALNV-LJQANCHMSA-N -1 3 436.489 4.339 50 30 IIEAHM COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(Br)c1[O-] ZINC000001473708 568822089 /nfs/dbraw/zinc/82/20/89/568822089.db2.gz RUDVTDDONQVCIF-UFWORHAWSA-N -1 3 439.722 4.246 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000006279759 568881674 /nfs/dbraw/zinc/88/16/74/568881674.db2.gz JUBGQCAQJMWQES-JOCHJYFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000006279759 568881675 /nfs/dbraw/zinc/88/16/75/568881675.db2.gz JUBGQCAQJMWQES-JOCHJYFZSA-N -1 3 431.444 4.192 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1 ZINC000137886313 568894486 /nfs/dbraw/zinc/89/44/86/568894486.db2.gz WNFITYMNYKCNAY-KMDXXIMOSA-N -1 3 439.471 4.008 50 30 IIEAHM COc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)cc(OC)c1OC ZINC000002225154 569205595 /nfs/dbraw/zinc/20/55/95/569205595.db2.gz SUQVBOKBKLZOSC-UHFFFAOYSA-N -1 3 445.566 4.041 50 30 IIEAHM C=CCc1cccc(CN=Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1[O-] ZINC000027498180 569215822 /nfs/dbraw/zinc/21/58/22/569215822.db2.gz ODRCWGPQFIWWAL-MFKUBSTISA-N -1 3 440.511 4.298 50 30 IIEAHM CN(CCC#N)Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2oc1=S ZINC000003224504 569442078 /nfs/dbraw/zinc/44/20/78/569442078.db2.gz QUGGDPGWVSABSM-UHFFFAOYSA-N -1 3 436.946 4.221 50 30 IIEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C ZINC000008951453 569489875 /nfs/dbraw/zinc/48/98/75/569489875.db2.gz AHLIVNVCGZVVFA-RVZJCZPVSA-N -1 3 426.633 4.382 50 30 IIEAHM COc1cc(C=NNc2nc3ccccc3s2)cc(I)c1[O-] ZINC000009111329 569584178 /nfs/dbraw/zinc/58/41/78/569584178.db2.gz ZIJWYVIECFQFGW-CAOOACKPSA-N -1 3 425.251 4.061 50 30 IIEAHM CCCOc1ccc2ccccc2c1CN(C)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000009888817 569572882 /nfs/dbraw/zinc/57/28/82/569572882.db2.gz KQIWSTHYSUDMBX-UHFFFAOYSA-N -1 3 431.536 4.397 50 30 IIEAHM C=CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000065074558 518943316 /nfs/dbraw/zinc/94/33/16/518943316.db2.gz KRGBOJGXEXJZPM-UHFFFAOYSA-N -1 3 437.521 4.207 50 30 IIEAHM COc1cc(/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cc(Br)c1[O-] ZINC000083921274 521936991 /nfs/dbraw/zinc/93/69/91/521936991.db2.gz IUFJYAJXHJFGBO-FARCUNLSSA-N -1 3 432.314 4.021 50 30 IIEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)cc(OC)c1OC ZINC000020624652 521965312 /nfs/dbraw/zinc/96/53/12/521965312.db2.gz SIOISJNDIHEXHR-JAIQZWGSSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321945 522932937 /nfs/dbraw/zinc/93/29/37/522932937.db2.gz WWCQCVKKSOVESX-RBZFPXEDSA-N -1 3 438.871 4.417 50 30 IIEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000013153187 522968725 /nfs/dbraw/zinc/96/87/25/522968725.db2.gz ITVAUXZBTDQMOV-OAQYLSRUSA-N -1 3 445.475 4.076 50 30 IIEAHM COc1cccc(/C=C2\Oc3c(cc(CNCc4ccncc4)c([O-])c3C)C2=O)c1OC ZINC000057312266 525765984 /nfs/dbraw/zinc/76/59/84/525765984.db2.gz FRXFUEZTTIRNGJ-MTJSOVHGSA-N -1 3 432.476 4.019 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(/C=N/[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000000712099 555547519 /nfs/dbraw/zinc/54/75/19/555547519.db2.gz BLFGYNNFNVQHRM-FYKNVYQJSA-N -1 3 438.483 4.096 50 30 IIEAHM Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1C[C@@H](c1ccccc1)N(C)C ZINC000033377920 557217982 /nfs/dbraw/zinc/21/79/82/557217982.db2.gz CKBZLYCBSLDIOK-QHCPKHFHSA-N -1 3 439.581 4.410 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000018195219 557247676 /nfs/dbraw/zinc/24/76/76/557247676.db2.gz PBYDCXRRYRNRAN-FQEVSTJZSA-N -1 3 429.476 4.095 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(C)s2)cc1OC ZINC000018200521 557249074 /nfs/dbraw/zinc/24/90/74/557249074.db2.gz HFNCOBYXLHFOAT-ZUOKHONESA-N -1 3 437.521 4.461 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@@H]3c2ccc(C)s2)cc1OC ZINC000018200521 557249077 /nfs/dbraw/zinc/24/90/77/557249077.db2.gz HFNCOBYXLHFOAT-ZUOKHONESA-N -1 3 437.521 4.461 50 30 IIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101288277 557268663 /nfs/dbraw/zinc/26/86/63/557268663.db2.gz XRHYZTJVWROICB-HOGKFDNTSA-N -1 3 430.460 4.483 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/[O-])c3ccccc32)cc1 ZINC000101985639 557297669 /nfs/dbraw/zinc/29/76/69/557297669.db2.gz BLFGYNNFNVQHRM-CGLYZJLBSA-N -1 3 438.483 4.096 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102594640 557357197 /nfs/dbraw/zinc/35/71/97/557357197.db2.gz UHIVNWFZWKPHOW-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102594640 557357200 /nfs/dbraw/zinc/35/72/00/557357200.db2.gz UHIVNWFZWKPHOW-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM C=C(C)CN(CC)Cc1cc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000101250727 568853668 /nfs/dbraw/zinc/85/36/68/568853668.db2.gz IFHQLPZFIALOEH-LADGPHEKSA-N -1 3 433.552 4.263 50 30 IIEAHM COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Br)c1[O-] ZINC000016389468 568887330 /nfs/dbraw/zinc/88/73/30/568887330.db2.gz FNLJPPPKXOGSKC-GORDUTHDSA-N -1 3 436.277 4.035 50 30 IIEAHM C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)[N-]c2cnoc2C)ccc1Cl ZINC000089545073 568936973 /nfs/dbraw/zinc/93/69/73/568936973.db2.gz CBACFXGGARILOK-UHFFFAOYSA-N -1 3 431.901 4.270 50 30 IIEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C ZINC000008951439 569489833 /nfs/dbraw/zinc/48/98/33/569489833.db2.gz ZUTGPWPIPLEPLX-MNUWJXFPSA-N -1 3 432.974 4.452 50 30 IIEAHM COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000008951440 569489909 /nfs/dbraw/zinc/48/99/09/569489909.db2.gz SZZBFHXXLAKSML-RSZPVBOMSA-N -1 3 436.603 4.201 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009233561 569513862 /nfs/dbraw/zinc/51/38/62/569513862.db2.gz JAMMAKZKGCTTMK-LJQANCHMSA-N -1 3 436.489 4.257 50 30 IIEAHM COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C([O-])=C(C#N)c1ccccn1 ZINC000009283004 569518807 /nfs/dbraw/zinc/51/88/07/569518807.db2.gz HTCDOZAECKEFBQ-MRXNPFEDSA-N -1 3 431.835 4.034 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000009356557 569525530 /nfs/dbraw/zinc/52/55/30/569525530.db2.gz SOLKKZUCSLAJGB-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009460850 569536920 /nfs/dbraw/zinc/53/69/20/569536920.db2.gz MEWZUMFMSUUHEX-FQEVSTJZSA-N -1 3 434.448 4.092 50 30 IIEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624498 521969869 /nfs/dbraw/zinc/96/98/69/521969869.db2.gz PRHVTGINQACFIQ-ANQVYJHKSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCCCC3)C2=O)c(OC)c1OC ZINC000037857493 523410909 /nfs/dbraw/zinc/41/09/09/523410909.db2.gz XXMSLTILVUHNGE-DEDYPNTBSA-N -1 3 439.508 4.329 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322218 525233546 /nfs/dbraw/zinc/23/35/46/525233546.db2.gz FQEJNSZXRWRVHH-OYHNWAKOSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389939 525400844 /nfs/dbraw/zinc/40/08/44/525400844.db2.gz ZDTIQGOIZJJUIY-PEBXRYMYSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000012348488 525440920 /nfs/dbraw/zinc/44/09/20/525440920.db2.gz ZFJLXRAFDOELCU-LJQANCHMSA-N -1 3 447.491 4.168 50 30 IIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000858655 555572069 /nfs/dbraw/zinc/57/20/69/555572069.db2.gz LTUXWRMJWGHDLY-OAQYLSRUSA-N -1 3 430.416 4.392 50 30 IIEAHM O=C1[N-]/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000001181487 555671967 /nfs/dbraw/zinc/67/19/67/555671967.db2.gz CBEANKAMZWLDCG-RRDOOKONSA-N -1 3 427.835 4.229 50 30 IIEAHM C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1[O-] ZINC000002856145 555841687 /nfs/dbraw/zinc/84/16/87/555841687.db2.gz CLUGBCWECYTVQI-UHFFFAOYSA-N -1 3 445.342 4.330 50 30 IIEAHM CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1[O-] ZINC000006195819 556079962 /nfs/dbraw/zinc/07/99/62/556079962.db2.gz YHCAAJLICRLOSX-SFHVURJKSA-N -1 3 425.868 4.186 50 30 IIEAHM COc1cc(OC)c([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000006905879 556109953 /nfs/dbraw/zinc/10/99/53/556109953.db2.gz SUYOROGSJZANPZ-OAQYLSRUSA-N -1 3 447.491 4.168 50 30 IIEAHM COc1ccc(Cl)cc1NC(=N)Nc1nc(CSc2ccc(C)cc2)cc(=O)[n-]1 ZINC000018213550 556687202 /nfs/dbraw/zinc/68/72/02/556687202.db2.gz KLDJDIDUNRBVGW-UHFFFAOYSA-N -1 3 429.933 4.091 50 30 aggregator IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1F ZINC000026458981 557241530 /nfs/dbraw/zinc/24/15/30/557241530.db2.gz OZCMUYIOVXOREG-HXUWFJFHSA-N -1 3 425.387 4.345 50 30 IIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1 ZINC000018195714 557247992 /nfs/dbraw/zinc/24/79/92/557247992.db2.gz OTAOQZFYBOAZTB-GOSISDBHSA-N -1 3 436.309 4.493 50 30 IIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000102689243 557363901 /nfs/dbraw/zinc/36/39/01/557363901.db2.gz GOVXGMVYTVUIIY-WOOAAIBNSA-N -1 3 438.823 4.463 50 30 IIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102713295 557374432 /nfs/dbraw/zinc/37/44/32/557374432.db2.gz YQYVYNRTXDWTJK-MOBKVPTQSA-N -1 3 448.475 4.325 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000102865795 557404421 /nfs/dbraw/zinc/40/44/21/557404421.db2.gz HNWFRPNXQNHPJJ-MOBKVPTQSA-N -1 3 433.435 4.469 50 30 IIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102885317 557409444 /nfs/dbraw/zinc/40/94/44/557409444.db2.gz KUVPVVGFQIARHV-HOGKFDNTSA-N -1 3 448.475 4.325 50 30 IIEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102931294 557412687 /nfs/dbraw/zinc/41/26/87/557412687.db2.gz OAPPSDUGUPSEIY-AYWGPLOBSA-N -1 3 445.471 4.426 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104148130 557451929 /nfs/dbraw/zinc/45/19/29/557451929.db2.gz IDUPJRVAXOISAH-MRJHHRETSA-N -1 3 430.416 4.230 50 30 IIEAHM CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21 ZINC000002256266 569216911 /nfs/dbraw/zinc/21/69/11/569216911.db2.gz LRHCCXDGPFNVQF-JFLMPSFJSA-N -1 3 430.512 4.065 50 30 IIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008827590 569477712 /nfs/dbraw/zinc/47/77/12/569477712.db2.gz BDWMXJADMNZCOG-JOCHJYFZSA-N -1 3 448.475 4.482 50 30 IIEAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000009220102 569512557 /nfs/dbraw/zinc/51/25/57/569512557.db2.gz ZZKDVGAPNJGLNF-KRWDZBQOSA-N -1 3 434.521 4.107 50 30 IIEAHM CC1CCN(c2nc3c(c(=O)[n-]2)CN(Cc2ccc(-c4ccc(C#N)cc4)o2)CC3)CC1 ZINC000020889523 521045614 /nfs/dbraw/zinc/04/56/14/521045614.db2.gz CTAJXHAYSQEIFW-UHFFFAOYSA-N -1 3 429.524 4.108 50 30 IIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCC3)C2=O)c(OC)c1OC ZINC000020611265 523423275 /nfs/dbraw/zinc/42/32/75/523423275.db2.gz UQGOOCHRVVKHIU-MOSHPQCFSA-N -1 3 425.481 4.020 50 30 biogenic IIEAHM COc1ccc(NC(C)=O)cc1N1C(=O)C(=O)C(=C([O-])C2CC2)[C@H]1c1ccc(C)cc1C ZINC000058308595 524667629 /nfs/dbraw/zinc/66/76/29/524667629.db2.gz JSQLGMRNWGAMDY-JOCHJYFZSA-N -1 3 434.492 4.150 50 30 IIEAHM O=C1Nc2ccc(Br)cc2C1=N[N-]c1ncnc2sc3c(c21)CCCC3 ZINC000013564570 527088498 /nfs/dbraw/zinc/08/84/98/527088498.db2.gz UCBUPEPKYPZIJD-UHFFFAOYSA-N -1 3 428.315 4.101 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccccc1 ZINC000020309130 557007201 /nfs/dbraw/zinc/00/72/01/557007201.db2.gz HCBRSAUVYNVBHU-QFIPXVFZSA-N -1 3 430.504 4.075 50 30 IIEAHM COc1ccc(N=C2C=C([N-]S(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1 ZINC000100822189 557188491 /nfs/dbraw/zinc/18/84/91/557188491.db2.gz DUNWCJSZEDADOC-ROMGYVFFSA-N -1 3 448.500 4.074 50 30 IIEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101621131 557292479 /nfs/dbraw/zinc/29/24/79/557292479.db2.gz VRHGLNSKBPESKK-HOGKFDNTSA-N -1 3 442.427 4.424 50 30 IIEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000011666792 557301064 /nfs/dbraw/zinc/30/10/64/557301064.db2.gz FLWHMGQOEZGBFQ-VNSNFZHPSA-N -1 3 449.518 4.275 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000104124216 557450637 /nfs/dbraw/zinc/45/06/37/557450637.db2.gz QOAVIKVRZRWZRO-MOBKVPTQSA-N -1 3 433.435 4.469 50 30 IIEAHM N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1 ZINC000013125730 562984852 /nfs/dbraw/zinc/98/48/52/562984852.db2.gz DKKIVFLNXOSVFX-UHFFFAOYSA-N -1 3 427.489 4.242 50 30 IIEAHM [O-]c1ccc(Br)cc1/C=N/CC/N=C/c1cc(Br)ccc1O ZINC000015772474 563017949 /nfs/dbraw/zinc/01/79/49/563017949.db2.gz DBVLIZGESZLWBW-LQGKIZFRSA-N -1 3 426.108 4.161 50 30 IIEAHM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102886553 568621880 /nfs/dbraw/zinc/62/18/80/568621880.db2.gz MQDONNGRTVMOAT-NHFXJNLRSA-N -1 3 445.387 4.129 50 30 IIEAHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-] ZINC000016692991 568938195 /nfs/dbraw/zinc/93/81/95/568938195.db2.gz UFFGDLPHPASWKF-NSHDSACASA-N -1 3 444.538 4.178 50 30 IIEAHM COc1ccccc1NC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000002072173 569162208 /nfs/dbraw/zinc/16/22/08/569162208.db2.gz AQPYBCGJZUDGBE-UHFFFAOYSA-N -1 3 436.449 4.350 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=N[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000252593667 569192755 /nfs/dbraw/zinc/19/27/55/569192755.db2.gz BLFGYNNFNVQHRM-ZOVQAKDCSA-N -1 3 438.483 4.096 50 30 IIEAHM COCCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])SC1=Nc1ccccc1 ZINC000252604604 569194408 /nfs/dbraw/zinc/19/44/08/569194408.db2.gz GAUYFYGCKDCHNO-VZTGFIPTSA-N -1 3 433.327 4.405 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccccc1F ZINC000020309128 569359680 /nfs/dbraw/zinc/35/96/80/569359680.db2.gz GIIBBEBPOFPODY-JOCHJYFZSA-N -1 3 448.494 4.215 50 30 IIEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)c1 ZINC000009600896 569551538 /nfs/dbraw/zinc/55/15/38/569551538.db2.gz DFXDGDKMBYFCPJ-QFIPXVFZSA-N -1 3 430.460 4.190 50 30 IIEAHM COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(Br)c1[O-] ZINC000009762878 569566507 /nfs/dbraw/zinc/56/65/07/569566507.db2.gz RUDVTDDONQVCIF-UWVJOHFNSA-N -1 3 439.722 4.246 50 30 IIEAHM COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[n-]2)cc1 ZINC000020608375 523365144 /nfs/dbraw/zinc/36/51/44/523365144.db2.gz CWARRVCKERBTAT-DHRITJCHSA-N -1 3 439.585 4.383 50 30 IIEAHM COc1ccc(C(C)=NNc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[n-]2)cc1 ZINC000020608375 523365153 /nfs/dbraw/zinc/36/51/53/523365153.db2.gz CWARRVCKERBTAT-DHRITJCHSA-N -1 3 439.585 4.383 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389938 525235015 /nfs/dbraw/zinc/23/50/15/525235015.db2.gz ZDTIQGOIZJJUIY-FPTDNZKUSA-N -1 3 448.479 4.075 50 30 IIEAHM N#CCCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000095953607 526463603 /nfs/dbraw/zinc/46/36/03/526463603.db2.gz UZOWFYGSXUGDCO-UHFFFAOYSA-N -1 3 435.958 4.039 50 30 IIEAHM COc1cc(OC)c([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000006905875 556109525 /nfs/dbraw/zinc/10/95/25/556109525.db2.gz SUYOROGSJZANPZ-NRFANRHFSA-N -1 3 447.491 4.168 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009354920 556284777 /nfs/dbraw/zinc/28/47/77/556284777.db2.gz JAUSFTUDCKLVEX-GOSISDBHSA-N -1 3 446.290 4.452 50 30 IIEAHM CCOc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000009484420 556294531 /nfs/dbraw/zinc/29/45/31/556294531.db2.gz JITRCYJDYGHDSV-OAQYLSRUSA-N -1 3 445.519 4.471 50 30 IIEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009560042 556299471 /nfs/dbraw/zinc/29/94/71/556299471.db2.gz QTTUOYCLTBQQHL-RHSMWYFYSA-N -1 3 441.911 4.457 50 30 IIEAHM COc1cc(CN=Nc2oc(-c3ccc(C)cc3)nc2C#N)cc(Br)c1[O-] ZINC000032659595 556413478 /nfs/dbraw/zinc/41/34/78/556413478.db2.gz SULVDJTWMGSYFV-YVNNLAQVSA-N -1 3 427.258 4.444 50 30 IIEAHM COC(=O)c1ccc(CSc2nnc([N-]C(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000016097404 556582793 /nfs/dbraw/zinc/58/27/93/556582793.db2.gz AGOCYQXDRYQKIB-UHFFFAOYSA-N -1 3 430.467 4.162 50 30 IIEAHM O=C1CS/C(=N\N=C\c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)[N-]1 ZINC000016676006 556622355 /nfs/dbraw/zinc/62/23/55/556622355.db2.gz SAABAFYUGUDOOF-NUGSKGIGSA-N -1 3 444.347 4.458 50 30 IIEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101621134 557292513 /nfs/dbraw/zinc/29/25/13/557292513.db2.gz VRHGLNSKBPESKK-MOBKVPTQSA-N -1 3 442.427 4.424 50 30 IIEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000102577343 557355163 /nfs/dbraw/zinc/35/51/63/557355163.db2.gz LDAVBBQRAWYCGU-OAQYLSRUSA-N -1 3 445.519 4.383 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604340 557358076 /nfs/dbraw/zinc/35/80/76/557358076.db2.gz AVTQXXNUBIFVNP-HOGKFDNTSA-N -1 3 443.459 4.287 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604340 557358078 /nfs/dbraw/zinc/35/80/78/557358078.db2.gz AVTQXXNUBIFVNP-HOGKFDNTSA-N -1 3 443.459 4.287 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000102802489 557390965 /nfs/dbraw/zinc/39/09/65/557390965.db2.gz LDJKTZDTLVHGQZ-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000102802489 557390968 /nfs/dbraw/zinc/39/09/68/557390968.db2.gz LDJKTZDTLVHGQZ-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000102926234 557410031 /nfs/dbraw/zinc/41/00/31/557410031.db2.gz PZUYRDAYPOGLNM-GROYHEBESA-N -1 3 426.519 4.456 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 ZINC000104130673 557451075 /nfs/dbraw/zinc/45/10/75/557451075.db2.gz VVORCNUQDVOYEZ-MOBKVPTQSA-N -1 3 433.435 4.469 50 30 IIEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)c1 ZINC000019137935 568745169 /nfs/dbraw/zinc/74/51/69/568745169.db2.gz DFXDGDKMBYFCPJ-JOCHJYFZSA-N -1 3 430.460 4.190 50 30 IIEAHM COc1ccc(C=NN=C2S/C(=C/c3c([O-])ccc4ccccc43)NC2=O)cc1OC ZINC000252628516 569203702 /nfs/dbraw/zinc/20/37/02/569203702.db2.gz SRXYLHWGBJCQDE-GPUGXGSLSA-N -1 3 433.489 4.157 50 30 IIEAHM CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CO/N=C/c1ccccc1[O-] ZINC000027527885 569263491 /nfs/dbraw/zinc/26/34/91/569263491.db2.gz AHYALGVUKYBJKZ-UFFVCSGVSA-N -1 3 430.507 4.348 50 30 IIEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000020310076 569360110 /nfs/dbraw/zinc/36/01/10/569360110.db2.gz BDDQQLJMUSFKIZ-NRFANRHFSA-N -1 3 442.943 4.192 50 30 IIEAHM N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000226921604 569430155 /nfs/dbraw/zinc/43/01/55/569430155.db2.gz CDNPVAMMBPNUFP-BHDDXSALSA-N -1 3 429.863 4.263 50 30 IIEAHM Cc1ccc(C(=O)Nc2cc(-c3ccn[n-]3)c(C)n(/N=C\c3ccc(F)cc3)c2=O)cc1 ZINC000008733624 569472540 /nfs/dbraw/zinc/47/25/40/569472540.db2.gz NCMBSLBFUATDTG-VYYCAZPPSA-N -1 3 429.455 4.129 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009272336 569517925 /nfs/dbraw/zinc/51/79/25/569517925.db2.gz JAIZOKCKMKFBRF-QHCPKHFHSA-N -1 3 442.471 4.437 50 30 IIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009272336 569517926 /nfs/dbraw/zinc/51/79/26/569517926.db2.gz JAIZOKCKMKFBRF-QHCPKHFHSA-N -1 3 442.471 4.437 50 30 IIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000009461894 569537144 /nfs/dbraw/zinc/53/71/44/569537144.db2.gz OIFUCSSUPRRPCC-JOCHJYFZSA-N -1 3 430.460 4.272 50 30 IIEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000020624315 521969272 /nfs/dbraw/zinc/96/92/72/521969272.db2.gz UAOOACARZZJCKB-UWOKGBPVSA-N -1 3 439.508 4.409 50 30 biogenic IIEAHM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCC[C@@H](C)C2)C1=O ZINC000020611173 522818078 /nfs/dbraw/zinc/81/80/78/522818078.db2.gz LDAULIJEXPLQTR-FCBDRWCKSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1 ZINC000012525914 524695568 /nfs/dbraw/zinc/69/55/68/524695568.db2.gz CROFBICEDBLWEW-UHFFFAOYSA-N -1 3 425.422 4.068 50 30 IIEAHM O=C1CS/C(=N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)[N-]1 ZINC000022079046 527015137 /nfs/dbraw/zinc/01/51/37/527015137.db2.gz NDZKXXDABGIVBD-NUGSKGIGSA-N -1 3 444.347 4.458 50 30 IIEAHM CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c([O-])c(OC)c3)C(=O)N2C)cc1 ZINC000001012430 555601915 /nfs/dbraw/zinc/60/19/15/555601915.db2.gz GPETYRPKMNMIMC-QIHNDPBESA-N -1 3 446.912 4.465 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008969879 556237554 /nfs/dbraw/zinc/23/75/54/556237554.db2.gz CBUOARVLIZHVBP-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000101069972 557223684 /nfs/dbraw/zinc/22/36/84/557223684.db2.gz FHEKPGDURRNAAJ-SELCWUDQSA-N -1 3 439.265 4.059 50 30 IIEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000018197103 557248725 /nfs/dbraw/zinc/24/87/25/557248725.db2.gz GIVWWENJDNVJDX-BTYIYWSLSA-N -1 3 447.491 4.099 50 30 IIEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000018197103 557248729 /nfs/dbraw/zinc/24/87/29/557248729.db2.gz GIVWWENJDNVJDX-BTYIYWSLSA-N -1 3 447.491 4.099 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(C)cc2)cc1OC ZINC000018197488 557249086 /nfs/dbraw/zinc/24/90/86/557249086.db2.gz SFRORAWLWULKBN-KKSFZXQISA-N -1 3 431.492 4.399 50 30 IIEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000102577341 557355099 /nfs/dbraw/zinc/35/50/99/557355099.db2.gz LDAVBBQRAWYCGU-NRFANRHFSA-N -1 3 445.519 4.383 50 30 IIEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102708104 557367520 /nfs/dbraw/zinc/36/75/20/557367520.db2.gz ASPMIFPNVORWIU-MOBKVPTQSA-N -1 3 430.460 4.115 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 ZINC000102802487 557390909 /nfs/dbraw/zinc/39/09/09/557390909.db2.gz LDJKTZDTLVHGQZ-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 ZINC000102802487 557390910 /nfs/dbraw/zinc/39/09/10/557390910.db2.gz LDJKTZDTLVHGQZ-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc(CCN2Cc3c(cccc3/N=C/c3ccc([O-])cc3O)C2=O)cc1OC ZINC000100308721 557398966 /nfs/dbraw/zinc/39/89/66/557398966.db2.gz WJIBKMPFGBUXDG-VULFUBBASA-N -1 3 432.476 4.064 50 30 IIEAHM COc1ccc(CCN2Cc3c(cccc3/N=C/c3ccc(O)cc3[O-])C2=O)cc1OC ZINC000100308721 557398969 /nfs/dbraw/zinc/39/89/69/557398969.db2.gz WJIBKMPFGBUXDG-VULFUBBASA-N -1 3 432.476 4.064 50 30 IIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102931187 557412638 /nfs/dbraw/zinc/41/26/38/557412638.db2.gz PQAPUMFFVVDGFF-WOOAAIBNSA-N -1 3 436.489 4.100 50 30 IIEAHM Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001274001 568775799 /nfs/dbraw/zinc/77/57/99/568775799.db2.gz WUBUOZGZAZTVTB-MZJWZYIUSA-N -1 3 436.475 4.315 50 30 IIEAHM N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000032100841 568780613 /nfs/dbraw/zinc/78/06/13/568780613.db2.gz BLOQTFUAMDHCHN-XMMPIXPASA-N -1 3 437.503 4.049 50 30 IIEAHM COCCN1C(=O)/C(=C/c2cc(Br)ccc2[O-])SC1=Nc1ccccc1 ZINC000252604603 569194412 /nfs/dbraw/zinc/19/44/12/569194412.db2.gz GAUYFYGCKDCHNO-SCWWSTLWSA-N -1 3 433.327 4.405 50 30 IIEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C ZINC000008951454 569489856 /nfs/dbraw/zinc/48/98/56/569489856.db2.gz AHLIVNVCGZVVFA-SLDJAQPHSA-N -1 3 426.633 4.382 50 30 IIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009274452 569518216 /nfs/dbraw/zinc/51/82/16/569518216.db2.gz DUDXMDHGPHPPOS-IBGZPJMESA-N -1 3 436.489 4.257 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000009374006 569527112 /nfs/dbraw/zinc/52/71/12/569527112.db2.gz MKRJZAJTMIZFQE-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)N[O-])cc32)c1 ZINC000043196377 518367198 /nfs/dbraw/zinc/36/71/98/518367198.db2.gz PLIVFNIUGLLCEK-UHFFFAOYSA-N -1 3 434.496 4.198 50 30 investigational IIEAHM C=C(C)CN(CC)Cc1cc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000045796247 518599492 /nfs/dbraw/zinc/59/94/92/518599492.db2.gz IFHQLPZFIALOEH-VWNXMTODSA-N -1 3 433.552 4.263 50 30 IIEAHM CC(C)c1ccc(S(=O)(=O)N(Cc2cccs2)c2ccc(CC(=O)N[O-])cc2)cc1 ZINC000020665102 519838524 /nfs/dbraw/zinc/83/85/24/519838524.db2.gz LGTCPQVIEBFDRB-UHFFFAOYSA-N -1 3 444.578 4.315 50 30 IIEAHM COc1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000037857670 521952056 /nfs/dbraw/zinc/95/20/56/521952056.db2.gz UAOOACARZZJCKB-BBJIBYMTSA-N -1 3 439.508 4.409 50 30 IIEAHM COc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(I)c1[O-] ZINC000036624096 522008563 /nfs/dbraw/zinc/00/85/63/522008563.db2.gz SWNZZSCNIXKQLI-ZBKNUEDVSA-N -1 3 436.171 4.470 50 30 IIEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267835 522835489 /nfs/dbraw/zinc/83/54/89/522835489.db2.gz PJSDZZONSVLHGW-JLCFBVMHSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1C ZINC000006499087 523566941 /nfs/dbraw/zinc/56/69/41/523566941.db2.gz WDXNQYPNNSDNCA-NRFANRHFSA-N -1 3 434.448 4.092 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409772 525233675 /nfs/dbraw/zinc/23/36/75/525233675.db2.gz FVCJBYZLNLYHJF-RCDICMHDSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409774 525234183 /nfs/dbraw/zinc/23/41/83/525234183.db2.gz FVCJBYZLNLYHJF-FPTDNZKUSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@H]2C(C(=O)C(C)C)=C([O-])C(=O)N2c2ccccc2OC)cc1OC(F)F ZINC000057878098 525382235 /nfs/dbraw/zinc/38/22/35/525382235.db2.gz OPLXJAOQYHCYIO-IBGZPJMESA-N -1 3 447.434 4.430 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])C(C)C)C(=O)C(=O)N2c2ccccc2OC)cc1OC(F)F ZINC000057878098 525382241 /nfs/dbraw/zinc/38/22/41/525382241.db2.gz OPLXJAOQYHCYIO-IBGZPJMESA-N -1 3 447.434 4.430 50 30 IIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322465 525430939 /nfs/dbraw/zinc/43/09/39/525430939.db2.gz VPTUZPMVNOEBCF-LRTDBIEQSA-N -1 3 436.443 4.205 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccccc2)cc1 ZINC000008440465 556176507 /nfs/dbraw/zinc/17/65/07/556176507.db2.gz NCLSYGZFDKZOQY-IBGZPJMESA-N -1 3 448.500 4.446 50 30 IIEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccccc2)NCCc2c[nH]c3ccccc23)n1 ZINC000015985330 556571177 /nfs/dbraw/zinc/57/11/77/556571177.db2.gz FCLJZVCJBRTCSG-UHFFFAOYSA-N -1 3 427.512 4.407 50 30 aggregator IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000018195217 557247585 /nfs/dbraw/zinc/24/75/85/557247585.db2.gz PBYDCXRRYRNRAN-HXUWFJFHSA-N -1 3 429.476 4.095 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000102591502 557356952 /nfs/dbraw/zinc/35/69/52/557356952.db2.gz YZSXLTJZIWOPKW-ZHHPLPSFSA-N -1 3 442.471 4.280 50 30 IIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000102591502 557356954 /nfs/dbraw/zinc/35/69/54/557356954.db2.gz YZSXLTJZIWOPKW-ZHHPLPSFSA-N -1 3 442.471 4.280 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102858403 557399154 /nfs/dbraw/zinc/39/91/54/557399154.db2.gz MLZJENYJAAZNLR-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102858403 557399156 /nfs/dbraw/zinc/39/91/56/557399156.db2.gz MLZJENYJAAZNLR-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000103325140 557433799 /nfs/dbraw/zinc/43/37/99/557433799.db2.gz JABFBLCZVGFUOF-LICLKQGHSA-N -1 3 447.896 4.216 50 30 IIEAHM COc1ccc(CN=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000103540262 557438746 /nfs/dbraw/zinc/43/87/46/557438746.db2.gz AJUKWGLDKAGJGJ-BHGWPJFGSA-N -1 3 432.427 4.422 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000104117344 557450592 /nfs/dbraw/zinc/45/05/92/557450592.db2.gz QDCYYZCLWQGUJX-HOGKFDNTSA-N -1 3 431.444 4.036 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000104117344 557450597 /nfs/dbraw/zinc/45/05/97/557450597.db2.gz QDCYYZCLWQGUJX-HOGKFDNTSA-N -1 3 431.444 4.036 50 30 IIEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1CCN(CCc1ccccc1)C2 ZINC000019907676 563023229 /nfs/dbraw/zinc/02/32/29/563023229.db2.gz GJGIORQFSOWFRW-UHFFFAOYSA-N -1 3 446.601 4.347 50 30 IIEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000020033446 569332436 /nfs/dbraw/zinc/33/24/36/569332436.db2.gz LPTBIQZEKKDTEQ-UHFFFAOYSA-N -1 3 432.574 4.305 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc(Cl)c1 ZINC000020309230 569359558 /nfs/dbraw/zinc/35/95/58/569359558.db2.gz PLLNJFZHSTXOGM-LJQANCHMSA-N -1 3 449.334 4.229 50 30 IIEAHM COc1ccccc1N(CCC#N)C(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000002640313 569413663 /nfs/dbraw/zinc/41/36/63/569413663.db2.gz SDZYRVHIQIXVGX-UHFFFAOYSA-N -1 3 443.529 4.468 50 30 IIEAHM N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000226829183 569429593 /nfs/dbraw/zinc/42/95/93/569429593.db2.gz KYALBPLGYULVJR-BHDDXSALSA-N -1 3 429.863 4.263 50 30 IIEAHM C=CCN(C(=O)c1sc2[n-]c(CSC)nc(=O)c2c1C)c1nc2c(s1)CCCC2 ZINC000003413794 569450165 /nfs/dbraw/zinc/45/01/65/569450165.db2.gz COPSOZRUBACDSA-UHFFFAOYSA-N -1 3 446.623 4.324 50 30 IIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008827591 569477728 /nfs/dbraw/zinc/47/77/28/569477728.db2.gz BDWMXJADMNZCOG-QFIPXVFZSA-N -1 3 448.475 4.482 50 30 IIEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000008927008 569487305 /nfs/dbraw/zinc/48/73/05/569487305.db2.gz LAWQXQCFQPXNQC-WPWMEQJKSA-N -1 3 447.502 4.439 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000008996253 569495786 /nfs/dbraw/zinc/49/57/86/569495786.db2.gz IYTWQTGHQPSHJO-NRFANRHFSA-N -1 3 434.448 4.092 50 30 IIEAHM C/C(=N\OCc1nc2ccccc2c(=O)n1[N-]C(=O)c1ccccc1Cl)c1ccccc1 ZINC000009046599 569498321 /nfs/dbraw/zinc/49/83/21/569498321.db2.gz XPVSBBQYNRHCCA-LQKURTRISA-N -1 3 446.894 4.375 50 30 IIEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2OCC(C)(C)C1=O ZINC000009166951 569508910 /nfs/dbraw/zinc/50/89/10/569508910.db2.gz UPOGUNFOOMUSIW-UHFFFAOYSA-N -1 3 428.554 4.350 50 30 IIEAHM CCOC(=O)c1sc([N-]N=C(C#N)c2nc3ccccc3s2)c(C(=O)OCC)c1C ZINC000009446146 569535811 /nfs/dbraw/zinc/53/58/11/569535811.db2.gz LTQBGTMMIRSFLK-YDZHTSKRSA-N -1 3 442.522 4.359 50 30 IIEAHM COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1[O-] ZINC000012998433 521940266 /nfs/dbraw/zinc/94/02/66/521940266.db2.gz MKDWHSWEZHZXCK-BJMVGYQFSA-N -1 3 435.929 4.125 50 30 IIEAHM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCCCCC2)C1=O ZINC000020611211 522818661 /nfs/dbraw/zinc/81/86/61/522818661.db2.gz XNVXIZZVKSEZHS-QRVIBDJDSA-N -1 3 439.508 4.410 50 30 biogenic IIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)c(OC)c1OC ZINC000020611347 523423228 /nfs/dbraw/zinc/42/32/28/523423228.db2.gz FOGOXDHCPJCCCE-OFNOZLENSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NCc1cc(Br)ccc1[O-] ZINC000012339784 527327636 /nfs/dbraw/zinc/32/76/36/527327636.db2.gz UUXHSUQZWDZSKQ-KPSZGOFPSA-N -1 3 449.139 4.436 50 30 IIEAHM COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000815975 555562461 /nfs/dbraw/zinc/56/24/61/555562461.db2.gz JPNBZXVZTISHHK-FQEVSTJZSA-N -1 3 430.932 4.035 50 30 IIEAHM CCOC(=O)C(=N[N-]c1ccccc1Br)C(=O)CSc1ccc(C)cc1 ZINC000002913337 555862334 /nfs/dbraw/zinc/86/23/34/555862334.db2.gz VJKYNRZPIGXZKU-PYCFMQQDSA-N -1 3 435.343 4.450 50 30 IIEAHM COc1cccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])c1 ZINC000097474769 556216680 /nfs/dbraw/zinc/21/66/80/556216680.db2.gz IXTWTQGUTCCHIH-WAYWQWQTSA-N -1 3 440.087 4.182 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4[O-])nc3c1[C@@H]2c1cccnc1 ZINC000009433908 556291204 /nfs/dbraw/zinc/29/12/04/556291204.db2.gz PPFAXUZPLRNNHU-LJQANCHMSA-N -1 3 439.475 4.059 50 30 IIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101288281 557268610 /nfs/dbraw/zinc/26/86/10/557268610.db2.gz XRHYZTJVWROICB-MOBKVPTQSA-N -1 3 430.460 4.483 50 30 IIEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313465 557272140 /nfs/dbraw/zinc/27/21/40/557272140.db2.gz RDDYVXIXELOEQD-HOGKFDNTSA-N -1 3 446.459 4.183 50 30 IIEAHM CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000101728091 557296224 /nfs/dbraw/zinc/29/62/24/557296224.db2.gz VGYWOBAJXKHEFT-LICLKQGHSA-N -1 3 426.450 4.152 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000102563169 557354498 /nfs/dbraw/zinc/35/44/98/557354498.db2.gz WQBGYEMABGEJMZ-JBCNATCCSA-N -1 3 430.416 4.230 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000102697446 557365067 /nfs/dbraw/zinc/36/50/67/557365067.db2.gz SDNMGLGKLSQUAK-YDJIHCHBSA-N -1 3 436.489 4.095 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102925751 557409739 /nfs/dbraw/zinc/40/97/39/557409739.db2.gz QKHUAFRWFQPFAR-HVESIFNPSA-N -1 3 426.519 4.456 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)cc1OC ZINC000019137996 568745143 /nfs/dbraw/zinc/74/51/43/568745143.db2.gz IEWNQXASHSBVTB-JOCHJYFZSA-N -1 3 430.460 4.190 50 30 IIEAHM Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)cc1 ZINC000001275091 568775858 /nfs/dbraw/zinc/77/58/58/568775858.db2.gz WFRUQEJCRBPLQE-MZJWZYIUSA-N -1 3 436.475 4.315 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=N[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000252593665 569192815 /nfs/dbraw/zinc/19/28/15/569192815.db2.gz BLFGYNNFNVQHRM-PGAZUGQPSA-N -1 3 438.483 4.096 50 30 IIEAHM COC(=O)c1ccc(N=C2S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000252597265 569193312 /nfs/dbraw/zinc/19/33/12/569193312.db2.gz CQUZGUGGTIEPEX-NIHZCWFLSA-N -1 3 447.310 4.175 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc(Cl)c1 ZINC000020309228 569359576 /nfs/dbraw/zinc/35/95/76/569359576.db2.gz PLLNJFZHSTXOGM-IBGZPJMESA-N -1 3 449.334 4.229 50 30 IIEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000020310080 569359988 /nfs/dbraw/zinc/35/99/88/569359988.db2.gz BDDQQLJMUSFKIZ-OAQYLSRUSA-N -1 3 442.943 4.192 50 30 IIEAHM C=C(C[C@@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@H]1CC=C(C)CC1 ZINC000002503869 569406097 /nfs/dbraw/zinc/40/60/97/569406097.db2.gz CYPGCXPAVMIZPQ-QFBILLFUSA-N -1 3 431.476 4.132 50 30 IIEAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000009220103 569512563 /nfs/dbraw/zinc/51/25/63/569512563.db2.gz ZZKDVGAPNJGLNF-QGZVFWFLSA-N -1 3 434.521 4.107 50 30 IIEAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)cc2)cc1 ZINC000009224182 569513118 /nfs/dbraw/zinc/51/31/18/569513118.db2.gz BNUZCMLTSUQDQW-QGZVFWFLSA-N -1 3 435.505 4.074 50 30 IIEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000009461896 569537168 /nfs/dbraw/zinc/53/71/68/569537168.db2.gz OIFUCSSUPRRPCC-QFIPXVFZSA-N -1 3 430.460 4.272 50 30 IIEAHM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000009721128 569563401 /nfs/dbraw/zinc/56/34/01/569563401.db2.gz LAUSUFRNZIVASW-PDGQHHTCSA-N -1 3 441.505 4.261 50 30 IIEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313299 519060538 /nfs/dbraw/zinc/06/05/38/519060538.db2.gz ZDRPBMQYPQSMAS-MOBKVPTQSA-N -1 3 430.460 4.483 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000010325887 520257143 /nfs/dbraw/zinc/25/71/43/520257143.db2.gz WONKBWRCBBWQLZ-LJQANCHMSA-N -1 3 430.464 4.274 50 30 IIEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020610826 520417715 /nfs/dbraw/zinc/41/77/15/520417715.db2.gz HARVLEMMZDHHDO-UUYOSTAYSA-N -1 3 427.497 4.266 50 30 biogenic IIEAHM CCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000012411880 521102433 /nfs/dbraw/zinc/10/24/33/521102433.db2.gz DKOVEWBVKAMIDN-PYGAFPFSSA-N -1 3 444.944 4.079 50 30 IIEAHM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559976 522959321 /nfs/dbraw/zinc/95/93/21/522959321.db2.gz PCDHBLFDPARJFZ-NWDGAFQWSA-N -1 3 448.338 4.229 50 30 IIEAHM CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001408519 555693951 /nfs/dbraw/zinc/69/39/51/555693951.db2.gz UDDFVNNAGHNSPZ-UHFFFAOYSA-N -1 3 432.314 4.254 50 30 IIEAHM CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)cc(Br)c1[O-] ZINC000013880843 556325949 /nfs/dbraw/zinc/32/59/49/556325949.db2.gz UETSWBJJUDBBAF-MHWRWJLKSA-N -1 3 449.326 4.454 50 30 IIEAHM CC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000016741876 556635722 /nfs/dbraw/zinc/63/57/22/556635722.db2.gz DZMOOZZXYCKMSJ-VYENPZKTSA-N -1 3 434.473 4.430 50 30 IIEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000016741876 556635725 /nfs/dbraw/zinc/63/57/25/556635725.db2.gz DZMOOZZXYCKMSJ-VYENPZKTSA-N -1 3 434.473 4.430 50 30 IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1F ZINC000026458986 557241713 /nfs/dbraw/zinc/24/17/13/557241713.db2.gz OZCMUYIOVXOREG-FQEVSTJZSA-N -1 3 425.387 4.345 50 30 IIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1 ZINC000018195716 557247932 /nfs/dbraw/zinc/24/79/32/557247932.db2.gz OTAOQZFYBOAZTB-SFHVURJKSA-N -1 3 436.309 4.493 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(C)s2)cc1OC ZINC000018200519 557248984 /nfs/dbraw/zinc/24/89/84/557248984.db2.gz HFNCOBYXLHFOAT-RNODOKPDSA-N -1 3 437.521 4.461 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@@H]3c2ccc(C)s2)cc1OC ZINC000018200519 557248988 /nfs/dbraw/zinc/24/89/88/557248988.db2.gz HFNCOBYXLHFOAT-RNODOKPDSA-N -1 3 437.521 4.461 50 30 IIEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102674094 557363186 /nfs/dbraw/zinc/36/31/86/557363186.db2.gz IZCCMKLAWVBOIJ-JKMRNHAYSA-N -1 3 432.501 4.401 50 30 IIEAHM COc1ccc(NC(=O)C(=N[N-]c2cccc(C(F)(F)F)c2)C(=O)C(F)(F)F)cc1 ZINC000100360735 557401084 /nfs/dbraw/zinc/40/10/84/557401084.db2.gz YUYAOMHOXMCEDC-MZJWZYIUSA-N -1 3 433.308 4.252 50 30 IIEAHM N#Cc1cccnc1N1CCN([C@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000032100838 568780542 /nfs/dbraw/zinc/78/05/42/568780542.db2.gz BLOQTFUAMDHCHN-DEOSSOPVSA-N -1 3 437.503 4.049 50 30 IIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3cc(C)c(OC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171381 569509401 /nfs/dbraw/zinc/50/94/01/569509401.db2.gz JBUZWUOBZPGLGB-UHFFFAOYSA-N -1 3 444.553 4.050 50 30 IIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020611349 523420936 /nfs/dbraw/zinc/42/09/36/523420936.db2.gz FOGOXDHCPJCCCE-RANIVTSPSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000000709206 555546079 /nfs/dbraw/zinc/54/60/79/555546079.db2.gz XCPFCVBMMNUYEC-QFIPXVFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000000709206 555546082 /nfs/dbraw/zinc/54/60/82/555546082.db2.gz XCPFCVBMMNUYEC-QFIPXVFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000000856622 555571415 /nfs/dbraw/zinc/57/14/15/555571415.db2.gz YTUPVSGJHZRDSH-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000008743817 556208071 /nfs/dbraw/zinc/20/80/71/556208071.db2.gz HLTJGUWDKMKLNV-SFHVURJKSA-N -1 3 439.265 4.216 50 30 IIEAHM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559973 556298876 /nfs/dbraw/zinc/29/88/76/556298876.db2.gz PCDHBLFDPARJFZ-NEPJUHHUSA-N -1 3 448.338 4.229 50 30 IIEAHM O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000016995314 556652421 /nfs/dbraw/zinc/65/24/21/556652421.db2.gz VNBQSONCTGRHRZ-MJGXDETHSA-N -1 3 427.835 4.229 50 30 IIEAHM CCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccccc1I ZINC000098001312 557012284 /nfs/dbraw/zinc/01/22/84/557012284.db2.gz FXHLWLAORQAGIF-NBVRZTHBSA-N -1 3 436.359 4.295 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000102563177 557354388 /nfs/dbraw/zinc/35/43/88/557354388.db2.gz WQBGYEMABGEJMZ-MRJHHRETSA-N -1 3 430.416 4.230 50 30 IIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102708100 557367562 /nfs/dbraw/zinc/36/75/62/557367562.db2.gz ASPMIFPNVORWIU-HOGKFDNTSA-N -1 3 430.460 4.115 50 30 IIEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c1 ZINC000102799558 557389853 /nfs/dbraw/zinc/38/98/53/557389853.db2.gz VGLINGIOPYMULF-HOGKFDNTSA-N -1 3 433.435 4.469 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000104117348 557450665 /nfs/dbraw/zinc/45/06/65/557450665.db2.gz QDCYYZCLWQGUJX-MOBKVPTQSA-N -1 3 431.444 4.036 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000104117348 557450667 /nfs/dbraw/zinc/45/06/67/557450667.db2.gz QDCYYZCLWQGUJX-MOBKVPTQSA-N -1 3 431.444 4.036 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104130379 557450957 /nfs/dbraw/zinc/45/09/57/557450957.db2.gz WALQGOWJAIVHLY-JBCNATCCSA-N -1 3 430.416 4.230 50 30 IIEAHM CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1c(Cl)cccc1Cl ZINC000006143375 568845604 /nfs/dbraw/zinc/84/56/04/568845604.db2.gz OHIWQTMRXIPDMN-AUEPDCJTSA-N -1 3 448.310 4.204 50 30 IIEAHM COc1ccccc1NC(=O)c1sc([N-]C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C ZINC000002072174 569162155 /nfs/dbraw/zinc/16/21/55/569162155.db2.gz CYHQAPKLXHQOJT-UHFFFAOYSA-N -1 3 436.449 4.350 50 30 IIEAHM O=S(=O)(c1ccc(N=Cc2cc(Br)ccc2[O-])cc1)N1CCCCCC1 ZINC000252460781 569184608 /nfs/dbraw/zinc/18/46/08/569184608.db2.gz IEIAPWUXOWYOCM-UHFFFAOYSA-N -1 3 437.359 4.470 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=N[O-])c3ccccc32)cc1 ZINC000252593666 569192790 /nfs/dbraw/zinc/19/27/90/569192790.db2.gz BLFGYNNFNVQHRM-ZCOIRKDISA-N -1 3 438.483 4.096 50 30 IIEAHM CCOc1cc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc(Br)c1[O-] ZINC000328595449 569317696 /nfs/dbraw/zinc/31/76/96/569317696.db2.gz VISZKSMRCNJBJB-CQSZACIVSA-N -1 3 429.355 4.247 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000009446540 569535964 /nfs/dbraw/zinc/53/59/64/569535964.db2.gz YJJWTEMKLFVUAO-XCLFUZPHSA-N -1 3 447.516 4.261 50 30 IIEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002069373 518972647 /nfs/dbraw/zinc/97/26/47/518972647.db2.gz RMLZRUKGEGVRIK-IBGZPJMESA-N -1 3 431.916 4.387 50 30 IIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)c(OC)c1OC ZINC000020610591 523423196 /nfs/dbraw/zinc/42/31/96/523423196.db2.gz MSEOPMLEOSBVGK-MNAFEPAFSA-N -1 3 439.508 4.409 50 30 biogenic IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000000856651 555571461 /nfs/dbraw/zinc/57/14/61/555571461.db2.gz OEWSSAKLNIGHIQ-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000000856651 555571465 /nfs/dbraw/zinc/57/14/65/555571465.db2.gz OEWSSAKLNIGHIQ-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM CCOc1cccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000008432501 556171861 /nfs/dbraw/zinc/17/18/61/556171861.db2.gz VSXFWRNNVUDVKJ-PYGAFPFSSA-N -1 3 444.944 4.079 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009177688 556250152 /nfs/dbraw/zinc/25/01/52/556250152.db2.gz RCKXTXRCSJCFEA-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009560043 556299462 /nfs/dbraw/zinc/29/94/62/556299462.db2.gz QTTUOYCLTBQQHL-YOEHRIQHSA-N -1 3 441.911 4.457 50 30 IIEAHM CCCc1cc(=O)[n-]c(NC(=NC(=O)[C@H](CC)c2ccccc2)Nc2ccc(F)cc2)n1 ZINC000018154657 556685229 /nfs/dbraw/zinc/68/52/29/556685229.db2.gz ZXKMQTJBKZKECL-HXUWFJFHSA-N -1 3 435.503 4.462 50 30 IIEAHM CCCCCCCCCS(=O)(=O)[N-]/N=C/c1cccc(I)c1 ZINC000003151489 557163758 /nfs/dbraw/zinc/16/37/58/557163758.db2.gz PMXAGRGWZILBEY-NBVRZTHBSA-N -1 3 436.359 4.295 50 30 IIEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000011666791 557301181 /nfs/dbraw/zinc/30/11/81/557301181.db2.gz FLWHMGQOEZGBFQ-FXZATJRASA-N -1 3 449.518 4.275 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102674489 557363176 /nfs/dbraw/zinc/36/31/76/557363176.db2.gz OPGVMYVDPARICI-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102674489 557363177 /nfs/dbraw/zinc/36/31/77/557363177.db2.gz OPGVMYVDPARICI-AYWGPLOBSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102799946 557390216 /nfs/dbraw/zinc/39/02/16/557390216.db2.gz NRUJSZUDFBGJEB-AGGMBTAESA-N -1 3 430.416 4.230 50 30 IIEAHM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102801372 557390941 /nfs/dbraw/zinc/39/09/41/557390941.db2.gz SUQXCPCALRSUJC-GROYHEBESA-N -1 3 426.519 4.456 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102801882 557390998 /nfs/dbraw/zinc/39/09/98/557390998.db2.gz GTAFKLYLWHHSJZ-MRJHHRETSA-N -1 3 430.416 4.230 50 30 IIEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102931291 557412658 /nfs/dbraw/zinc/41/26/58/557412658.db2.gz OAPPSDUGUPSEIY-ZHHPLPSFSA-N -1 3 445.471 4.426 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000102584141 568621317 /nfs/dbraw/zinc/62/13/17/568621317.db2.gz MQBLTUUSRBXJPR-PLXCXRCESA-N -1 3 447.516 4.105 50 30 IIEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2cccnc2)nc1C ZINC000019137698 568745188 /nfs/dbraw/zinc/74/51/88/568745188.db2.gz LUSZWIPHPGDZPW-LJQANCHMSA-N -1 3 447.516 4.449 50 30 IIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C ZINC000001481291 568825195 /nfs/dbraw/zinc/82/51/95/568825195.db2.gz HWWUSBOFBMDUDP-GOSISDBHSA-N -1 3 448.500 4.329 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020308995 569359594 /nfs/dbraw/zinc/35/95/94/569359594.db2.gz MENDOWZVSBCBRO-IBGZPJMESA-N -1 3 449.334 4.229 50 30 IIEAHM CCOc1ncccc1C(=O)OCC(=O)[N-]c1oc(-c2ccco2)c(-c2ccco2)c1C#N ZINC000003331853 569446516 /nfs/dbraw/zinc/44/65/16/569446516.db2.gz LUHQKKPLSZSCAB-UHFFFAOYSA-N -1 3 447.403 4.260 50 30 IIEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008827592 569477668 /nfs/dbraw/zinc/47/76/68/569477668.db2.gz DCBSMIPMXNVGJL-OAQYLSRUSA-N -1 3 434.448 4.092 50 30 IIEAHM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000245239754 569500264 /nfs/dbraw/zinc/50/02/64/569500264.db2.gz CDNPVAMMBPNUFP-VSKRKVRLSA-N -1 3 429.863 4.263 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000009186529 569510162 /nfs/dbraw/zinc/51/01/62/569510162.db2.gz MNANDEJVIQCHFA-IBGZPJMESA-N -1 3 436.489 4.257 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009241587 569514701 /nfs/dbraw/zinc/51/47/01/569514701.db2.gz MNANDEJVIQCHFA-LJQANCHMSA-N -1 3 436.489 4.257 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009274895 569518275 /nfs/dbraw/zinc/51/82/75/569518275.db2.gz WTXCVDZJJLDEKA-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009274895 569518276 /nfs/dbraw/zinc/51/82/76/569518276.db2.gz WTXCVDZJJLDEKA-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009379956 569527789 /nfs/dbraw/zinc/52/77/89/569527789.db2.gz KLDZZYZQEFLDRG-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009379956 569527790 /nfs/dbraw/zinc/52/77/90/569527790.db2.gz KLDZZYZQEFLDRG-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1 ZINC000070010398 569528028 /nfs/dbraw/zinc/52/80/28/569528028.db2.gz RZRPVEQAXGIFED-UHFFFAOYSA-N -1 3 438.503 4.093 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)c(OC)c1 ZINC000009601040 569551547 /nfs/dbraw/zinc/55/15/47/569551547.db2.gz YMVHCLGQBUQOBZ-QFIPXVFZSA-N -1 3 430.460 4.190 50 30 IIEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)nc1 ZINC000065063501 518937525 /nfs/dbraw/zinc/93/75/25/518937525.db2.gz SNQIKTLUOQWYMC-UHFFFAOYSA-N -1 3 437.521 4.207 50 30 IIEAHM COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[n-]2)cc1 ZINC000035669694 523364783 /nfs/dbraw/zinc/36/47/83/523364783.db2.gz CWARRVCKERBTAT-MXAYSNPKSA-N -1 3 439.585 4.383 50 30 IIEAHM COc1ccc(C(C)=NNc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[n-]2)cc1 ZINC000035669694 523364792 /nfs/dbraw/zinc/36/47/92/523364792.db2.gz CWARRVCKERBTAT-MXAYSNPKSA-N -1 3 439.585 4.383 50 30 IIEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000012347028 525278995 /nfs/dbraw/zinc/27/89/95/525278995.db2.gz NARPXWHHAKVUDL-NRFANRHFSA-N -1 3 445.519 4.383 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409773 525401230 /nfs/dbraw/zinc/40/12/30/525401230.db2.gz FVCJBYZLNLYHJF-JLCFBVMHSA-N -1 3 448.479 4.075 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4[O-])nc3c1[C@@H]2c1ccco1 ZINC000009253647 556267347 /nfs/dbraw/zinc/26/73/47/556267347.db2.gz IJYTWBVKDVXQLZ-LJQANCHMSA-N -1 3 428.448 4.257 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009374857 556286724 /nfs/dbraw/zinc/28/67/24/556286724.db2.gz WPPXOBJNHVZTKO-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM CCOc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000009484417 556294567 /nfs/dbraw/zinc/29/45/67/556294567.db2.gz JITRCYJDYGHDSV-NRFANRHFSA-N -1 3 445.519 4.471 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000102512067 557350049 /nfs/dbraw/zinc/35/00/49/557350049.db2.gz WTGJDZASVJNKNH-WOOAAIBNSA-N -1 3 436.489 4.100 50 30 IIEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000102577256 557355229 /nfs/dbraw/zinc/35/52/29/557355229.db2.gz NPABCWWKNVJEKZ-FQEVSTJZSA-N -1 3 431.492 4.080 50 30 IIEAHM Cc1ccc(S(=O)(=O)C(F)(F)F)cc1[N-]C(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000001794221 568908165 /nfs/dbraw/zinc/90/81/65/568908165.db2.gz MHMGJAQRRFVSSN-UHFFFAOYSA-N -1 3 433.276 4.236 50 30 IIEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(-c3cccc([N+](=O)[O-])c3)o1)CCC2 ZINC000009289093 569295131 /nfs/dbraw/zinc/29/51/31/569295131.db2.gz PUZXNAJYCOEYQY-UHFFFAOYSA-N -1 3 438.490 4.403 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccc(F)cc1 ZINC000020309102 569359606 /nfs/dbraw/zinc/35/96/06/569359606.db2.gz GZNJCDWFDAVDAX-JOCHJYFZSA-N -1 3 448.494 4.215 50 30 IIEAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)cc2)cc1 ZINC000009224183 569513151 /nfs/dbraw/zinc/51/31/51/569513151.db2.gz BNUZCMLTSUQDQW-KRWDZBQOSA-N -1 3 435.505 4.074 50 30 IIEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000009460851 569536965 /nfs/dbraw/zinc/53/69/65/569536965.db2.gz MEWZUMFMSUUHEX-HXUWFJFHSA-N -1 3 434.448 4.092 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000010325881 569581021 /nfs/dbraw/zinc/58/10/21/569581021.db2.gz WONKBWRCBBWQLZ-IBGZPJMESA-N -1 3 430.464 4.274 50 30 IIEAHM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCC[C@H](C)C2)C1=O ZINC000020611175 522817960 /nfs/dbraw/zinc/81/79/60/522817960.db2.gz LDAULIJEXPLQTR-CEABSUDRSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)c(OC)c1OC ZINC000020610472 523421529 /nfs/dbraw/zinc/42/15/29/523421529.db2.gz KBVDOOXMWPDGPW-STZFKDTASA-N -1 3 439.508 4.410 50 30 biogenic IIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322462 525268594 /nfs/dbraw/zinc/26/85/94/525268594.db2.gz VPTUZPMVNOEBCF-ZSEKCTLFSA-N -1 3 436.443 4.205 50 30 IIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001196812 555676972 /nfs/dbraw/zinc/67/69/72/555676972.db2.gz FQDOMHUZZNXFEI-SFHVURJKSA-N -1 3 444.281 4.115 50 30 IIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001196812 555676975 /nfs/dbraw/zinc/67/69/75/555676975.db2.gz FQDOMHUZZNXFEI-SFHVURJKSA-N -1 3 444.281 4.115 50 30 IIEAHM CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1[O-] ZINC000006195821 556079935 /nfs/dbraw/zinc/07/99/35/556079935.db2.gz YHCAAJLICRLOSX-GOSISDBHSA-N -1 3 425.868 4.186 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009089062 556245869 /nfs/dbraw/zinc/24/58/69/556245869.db2.gz VDNUFFLQOUBNLS-QFIPXVFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009089062 556245871 /nfs/dbraw/zinc/24/58/71/556245871.db2.gz VDNUFFLQOUBNLS-QFIPXVFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1ccc(OC)c([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009484425 556294559 /nfs/dbraw/zinc/29/45/59/556294559.db2.gz CQCPWXHYTMYGIS-NRFANRHFSA-N -1 3 445.519 4.383 50 30 IIEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719233 557149198 /nfs/dbraw/zinc/14/91/98/557149198.db2.gz LJMGDPDHFDNDJQ-IBGZPJMESA-N -1 3 446.297 4.264 50 30 IIEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719233 557149199 /nfs/dbraw/zinc/14/91/99/557149199.db2.gz LJMGDPDHFDNDJQ-IBGZPJMESA-N -1 3 446.297 4.264 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000102663890 557362295 /nfs/dbraw/zinc/36/22/95/557362295.db2.gz MQBLTUUSRBXJPR-BIKSHUFOSA-N -1 3 447.516 4.105 50 30 IIEAHM C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1[O-] ZINC000001064167 568832918 /nfs/dbraw/zinc/83/29/18/568832918.db2.gz BPQALGNNHNBCBZ-UHFFFAOYSA-N -1 3 445.342 4.330 50 30 IIEAHM COC(=O)c1ccc(N=C2S/C(=C\c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000252597266 569193285 /nfs/dbraw/zinc/19/32/85/569193285.db2.gz CQUZGUGGTIEPEX-NOPVENIWSA-N -1 3 447.310 4.175 50 30 IIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)cc3)nc(N3CCCC3)n2)cc1 ZINC000252624240 569202639 /nfs/dbraw/zinc/20/26/39/569202639.db2.gz PJUJKVRBHYBTAF-UHFFFAOYSA-N -1 3 438.879 4.223 50 30 IIEAHM Cc1nn(-c2cc(C)cc(C)c2)c([N-]S(=O)(=O)c2cccc(C#N)c2)c1Br ZINC000225392884 569297207 /nfs/dbraw/zinc/29/72/07/569297207.db2.gz ANUFCIHWYQCWDY-UHFFFAOYSA-N -1 3 445.342 4.233 50 30 IIEAHM N#Cc1cccc(NC(=O)CSCc2nc(=O)c3c(-c4cccs4)csc3[n-]2)c1 ZINC000013129665 569311254 /nfs/dbraw/zinc/31/12/54/569311254.db2.gz HZRFTSQEWBZLCZ-UHFFFAOYSA-N -1 3 438.559 4.457 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020309100 569359589 /nfs/dbraw/zinc/35/95/89/569359589.db2.gz GZNJCDWFDAVDAX-QFIPXVFZSA-N -1 3 448.494 4.215 50 30 IIEAHM C=C(C[C@@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@@H]1CC=C(C)CC1 ZINC000002503868 569406050 /nfs/dbraw/zinc/40/60/50/569406050.db2.gz CYPGCXPAVMIZPQ-VQIMIIECSA-N -1 3 431.476 4.132 50 30 IIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009349900 569524812 /nfs/dbraw/zinc/52/48/12/569524812.db2.gz DDKBTICIHPIHDP-JOCHJYFZSA-N -1 3 448.475 4.482 50 30 IIEAHM COc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009612718 569552912 /nfs/dbraw/zinc/55/29/12/569552912.db2.gz QAJUNOIWRNZSPY-UHFFFAOYSA-N -1 3 441.896 4.273 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1nc2ccccc2[nH]1 ZINC000012346993 520258854 /nfs/dbraw/zinc/25/88/54/520258854.db2.gz WLLXHIXVIBYYRK-HXUWFJFHSA-N -1 3 425.492 4.243 50 30 IIEAHM CCOc1cc(/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc(Br)c1[O-] ZINC000060097797 520620241 /nfs/dbraw/zinc/62/02/41/520620241.db2.gz PUXAUKRSVHJZBO-VOTSOKGWSA-N -1 3 432.270 4.406 50 30 IIEAHM CCOc1cc(/C=C\C(=O)c2cccc(N3CCOC3=O)c2)cc(Br)c1[O-] ZINC000096180033 520638169 /nfs/dbraw/zinc/63/81/69/520638169.db2.gz PUXAUKRSVHJZBO-SREVYHEPSA-N -1 3 432.270 4.406 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000009446538 526354225 /nfs/dbraw/zinc/35/42/25/526354225.db2.gz YJJWTEMKLFVUAO-ZUOKHONESA-N -1 3 447.516 4.261 50 30 IIEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000000631183 555514878 /nfs/dbraw/zinc/51/48/78/555514878.db2.gz VSGDFFAKXNJWIJ-GOSISDBHSA-N -1 3 448.500 4.329 50 30 IIEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000000856621 555571379 /nfs/dbraw/zinc/57/13/79/555571379.db2.gz YTUPVSGJHZRDSH-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000009331962 556283035 /nfs/dbraw/zinc/28/30/35/556283035.db2.gz VNBQSONCTGRHRZ-RRDOOKONSA-N -1 3 427.835 4.229 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(C)s2)cc1OC ZINC000018200523 557248966 /nfs/dbraw/zinc/24/89/66/557248966.db2.gz HFNCOBYXLHFOAT-RBZFPXEDSA-N -1 3 437.521 4.461 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(C)s2)cc1OC ZINC000018200523 557248970 /nfs/dbraw/zinc/24/89/70/557248970.db2.gz HFNCOBYXLHFOAT-RBZFPXEDSA-N -1 3 437.521 4.461 50 30 IIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000101502804 557290111 /nfs/dbraw/zinc/29/01/11/557290111.db2.gz YUNWJQPQHRKNDP-MOBKVPTQSA-N -1 3 430.435 4.410 50 30 IIEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102674093 557363204 /nfs/dbraw/zinc/36/32/04/557363204.db2.gz IZCCMKLAWVBOIJ-UZTOYTNDSA-N -1 3 432.501 4.401 50 30 IIEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c1 ZINC000102799561 557389828 /nfs/dbraw/zinc/38/98/28/557389828.db2.gz VGLINGIOPYMULF-MOBKVPTQSA-N -1 3 433.435 4.469 50 30 IIEAHM O=C(C(=N[N-]c1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000100482243 557409040 /nfs/dbraw/zinc/40/90/40/557409040.db2.gz UWSJONFPLPIHFT-XKZIYDEJSA-N -1 3 444.163 4.140 50 30 IIEAHM O=C(C(N=Nc1cccc([N+](=O)[O-])c1)=C([O-])c1ccc(Br)cc1)C(F)(F)F ZINC000100482243 557409042 /nfs/dbraw/zinc/40/90/42/557409042.db2.gz UWSJONFPLPIHFT-XKZIYDEJSA-N -1 3 444.163 4.140 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000104124213 557450703 /nfs/dbraw/zinc/45/07/03/557450703.db2.gz QOAVIKVRZRWZRO-HOGKFDNTSA-N -1 3 433.435 4.469 50 30 IIEAHM Cc1cc(Cl)c(S(=O)(=O)[N-]NC2=CC(=O)C[C@@H](c3ccccc3)C2)c(Cl)c1 ZINC000000849599 557829590 /nfs/dbraw/zinc/82/95/90/557829590.db2.gz RZNLOJWINVOXJD-AWEZNQCLSA-N -1 3 425.337 4.115 50 30 IIEAHM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102886550 568621891 /nfs/dbraw/zinc/62/18/91/568621891.db2.gz MQDONNGRTVMOAT-YDJIHCHBSA-N -1 3 445.387 4.129 50 30 IIEAHM COc1cc(-c2nc3ccccn3c2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)ccc1[O-] ZINC000252624850 569202936 /nfs/dbraw/zinc/20/29/36/569202936.db2.gz PWMAPQSFNIUCCN-UHFFFAOYSA-N -1 3 432.392 4.103 50 30 IIEAHM C=C(C[C@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@@H]1CC=C(C)CC1 ZINC000002503870 569406016 /nfs/dbraw/zinc/40/60/16/569406016.db2.gz CYPGCXPAVMIZPQ-APWZRJJASA-N -1 3 431.476 4.132 50 30 IIEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)cc(OC)c1OC ZINC000008823674 569477103 /nfs/dbraw/zinc/47/71/03/569477103.db2.gz RJBFDKKIOKULIX-NDENLUEZSA-N -1 3 439.508 4.410 50 30 IIEAHM COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000008951441 569489845 /nfs/dbraw/zinc/48/98/45/569489845.db2.gz SZZBFHXXLAKSML-VYVDHXHBSA-N -1 3 436.603 4.201 50 30 IIEAHM CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N([O-])C(=O)NC2CCCCC2)cc1 ZINC000008951451 569489903 /nfs/dbraw/zinc/48/99/03/569489903.db2.gz ZPLUIBUKWQQWPS-OVBDPADQSA-N -1 3 449.646 4.258 50 30 IIEAHM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000245310990 569502597 /nfs/dbraw/zinc/50/25/97/569502597.db2.gz KYALBPLGYULVJR-VSKRKVRLSA-N -1 3 429.863 4.263 50 30 IIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OCC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171375 569509413 /nfs/dbraw/zinc/50/94/13/569509413.db2.gz PKPBMUGIWFJCMF-UHFFFAOYSA-N -1 3 444.553 4.132 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009233567 569513831 /nfs/dbraw/zinc/51/38/31/569513831.db2.gz JAMMAKZKGCTTMK-IBGZPJMESA-N -1 3 436.489 4.257 50 30 IIEAHM COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C([O-])=C(C#N)c1ccccn1 ZINC000009283003 569518793 /nfs/dbraw/zinc/51/87/93/569518793.db2.gz HTCDOZAECKEFBQ-INIZCTEOSA-N -1 3 431.835 4.034 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009356922 569525524 /nfs/dbraw/zinc/52/55/24/569525524.db2.gz MDIAWGIRUCOJDB-JOCHJYFZSA-N -1 3 443.459 4.444 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009356922 569525525 /nfs/dbraw/zinc/52/55/25/569525525.db2.gz MDIAWGIRUCOJDB-JOCHJYFZSA-N -1 3 443.459 4.444 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000009446537 569535933 /nfs/dbraw/zinc/53/59/33/569535933.db2.gz YJJWTEMKLFVUAO-RBZFPXEDSA-N -1 3 447.516 4.261 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000009462103 569537251 /nfs/dbraw/zinc/53/72/51/569537251.db2.gz FMKAGMPVLYSUOH-NRFANRHFSA-N -1 3 434.448 4.092 50 30 IIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@H]2c2ccc(F)cc2F)cc1 ZINC000058306426 521482819 /nfs/dbraw/zinc/48/28/19/521482819.db2.gz SUOFIXIKGHXPIB-LJQANCHMSA-N -1 3 427.403 4.021 50 30 IIEAHM COc1cc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCCCC3)C2=O)cc(OC)c1OC ZINC000037857553 521953131 /nfs/dbraw/zinc/95/31/31/521953131.db2.gz IJXOUIXKOZVUBR-YBFXNURJSA-N -1 3 439.508 4.329 50 30 IIEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000013153188 522936158 /nfs/dbraw/zinc/93/61/58/522936158.db2.gz ITVAUXZBTDQMOV-NRFANRHFSA-N -1 3 445.475 4.076 50 30 IIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267210 524130829 /nfs/dbraw/zinc/13/08/29/524130829.db2.gz WSEWRHAMOLPSPZ-XCLFUZPHSA-N -1 3 436.443 4.205 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009374860 556286802 /nfs/dbraw/zinc/28/68/02/556286802.db2.gz WPPXOBJNHVZTKO-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559975 556298926 /nfs/dbraw/zinc/29/89/26/556298926.db2.gz PCDHBLFDPARJFZ-RYUDHWBXSA-N -1 3 448.338 4.229 50 30 IIEAHM COc1ccc(/C=C/C(=O)c2ccc([O-])c(OC)c2)cc1Cn1cc(Br)cn1 ZINC000019637677 556836211 /nfs/dbraw/zinc/83/62/11/556836211.db2.gz HGBGZJTYHJBYAU-ZZXKWVIFSA-N -1 3 443.297 4.313 50 30 IIEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccccc1 ZINC000020309133 557007153 /nfs/dbraw/zinc/00/71/53/557007153.db2.gz HCBRSAUVYNVBHU-JOCHJYFZSA-N -1 3 430.504 4.075 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000101069974 557223704 /nfs/dbraw/zinc/22/37/04/557223704.db2.gz FHEKPGDURRNAAJ-GHNGSUTGSA-N -1 3 439.265 4.059 50 30 IIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccccc2)cc(OC)c1OC ZINC000018198567 557250276 /nfs/dbraw/zinc/25/02/76/557250276.db2.gz NPRVFBZURRTCEK-XOBRGWDASA-N -1 3 447.491 4.099 50 30 IIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccccc2)cc(OC)c1OC ZINC000018198567 557250280 /nfs/dbraw/zinc/25/02/80/557250280.db2.gz NPRVFBZURRTCEK-XOBRGWDASA-N -1 3 447.491 4.099 50 30 IIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102713293 557374447 /nfs/dbraw/zinc/37/44/47/557374447.db2.gz YQYVYNRTXDWTJK-HOGKFDNTSA-N -1 3 448.475 4.325 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000102865793 557404395 /nfs/dbraw/zinc/40/43/95/557404395.db2.gz HNWFRPNXQNHPJJ-HOGKFDNTSA-N -1 3 433.435 4.469 50 30 IIEAHM Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C#N ZINC000010217221 569153242 /nfs/dbraw/zinc/15/32/42/569153242.db2.gz HTRGPSALGSGRRE-UHFFFAOYSA-N -1 3 438.538 4.195 50 30 IIEAHM CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Cl)c([O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252606072 569194524 /nfs/dbraw/zinc/19/45/24/569194524.db2.gz GPETYRPKMNMIMC-FCBPJKEOSA-N -1 3 446.912 4.465 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000009446535 569535896 /nfs/dbraw/zinc/53/58/96/569535896.db2.gz YJJWTEMKLFVUAO-RNODOKPDSA-N -1 3 447.516 4.261 50 30 IIEAHM C=CCn1c(C)cc(-c2csc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)c1C ZINC000009960608 569575446 /nfs/dbraw/zinc/57/54/46/569575446.db2.gz XQPKYZCTMQKUHL-UHFFFAOYSA-N -1 3 435.553 4.163 50 30 IIEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020610771 520418972 /nfs/dbraw/zinc/41/89/72/520418972.db2.gz PMSVRLKPJXULKA-ODLFYWEKSA-N -1 3 427.497 4.266 50 30 biogenic IIEAHM COc1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000037857669 521952360 /nfs/dbraw/zinc/95/23/60/521952360.db2.gz UAOOACARZZJCKB-PZUDMAOCSA-N -1 3 439.508 4.409 50 30 IIEAHM COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624495 521969698 /nfs/dbraw/zinc/96/96/98/521969698.db2.gz PRHVTGINQACFIQ-RKQRPNFGSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321947 522931425 /nfs/dbraw/zinc/93/14/25/522931425.db2.gz WWCQCVKKSOVESX-XCLFUZPHSA-N -1 3 438.871 4.417 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(/C=N/[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000008427657 556169891 /nfs/dbraw/zinc/16/98/91/556169891.db2.gz BLFGYNNFNVQHRM-JWWWYMHVSA-N -1 3 438.483 4.096 50 30 IIEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719234 557149283 /nfs/dbraw/zinc/14/92/83/557149283.db2.gz LJMGDPDHFDNDJQ-LJQANCHMSA-N -1 3 446.297 4.264 50 30 IIEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719234 557149287 /nfs/dbraw/zinc/14/92/87/557149287.db2.gz LJMGDPDHFDNDJQ-LJQANCHMSA-N -1 3 446.297 4.264 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2sccc2C)cc1OC ZINC000018197299 557248835 /nfs/dbraw/zinc/24/88/35/557248835.db2.gz QEMVYAJREAOCLN-DJJJIMSYSA-N -1 3 437.521 4.461 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2sccc2C)cc1OC ZINC000018197299 557248840 /nfs/dbraw/zinc/24/88/40/557248840.db2.gz QEMVYAJREAOCLN-DJJJIMSYSA-N -1 3 437.521 4.461 50 30 IIEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313302 557272151 /nfs/dbraw/zinc/27/21/51/557272151.db2.gz ZDRPBMQYPQSMAS-HOGKFDNTSA-N -1 3 430.460 4.483 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 ZINC000102798893 557389412 /nfs/dbraw/zinc/38/94/12/557389412.db2.gz BDSFHJYBTDXPDF-GROYHEBESA-N -1 3 426.519 4.456 50 30 IIEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2cccnc2)nc1C ZINC000019137690 568745176 /nfs/dbraw/zinc/74/51/76/568745176.db2.gz LUSZWIPHPGDZPW-IBGZPJMESA-N -1 3 447.516 4.449 50 30 IIEAHM Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)cc1 ZINC000001294931 568778542 /nfs/dbraw/zinc/77/85/42/568778542.db2.gz JLQKXYXRBBDIJB-MZJWZYIUSA-N -1 3 436.475 4.315 50 30 IIEAHM CCOc1cccc(NC(=O)[C@H]2CC(=O)[N-]C(=NN=C(C)c3ccc(Cl)cc3)S2)c1 ZINC000252632412 569204812 /nfs/dbraw/zinc/20/48/12/569204812.db2.gz VSXFWRNNVUDVKJ-GOSISDBHSA-N -1 3 444.944 4.079 50 30 IIEAHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCCC3)cc1OC ZINC000002316307 569272587 /nfs/dbraw/zinc/27/25/87/569272587.db2.gz NADNFMQERZKEME-UHFFFAOYSA-N -1 3 429.567 4.423 50 30 IIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)cc3)nc(N3CCCC3)n2)cc1 ZINC000008872742 569481008 /nfs/dbraw/zinc/48/10/08/569481008.db2.gz PJUJKVRBHYBTAF-LPYMAVHISA-N -1 3 438.879 4.223 50 30 IIEAHM Cc1cc(C)nc([N-]/N=C/c2c(=O)n3cccc(C)c3nc2SCc2ccccc2)n1 ZINC000009090207 569501013 /nfs/dbraw/zinc/50/10/13/569501013.db2.gz XZCVRUGYAGBQAJ-ZMOGYAJESA-N -1 3 430.537 4.148 50 30 IIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171213 569509399 /nfs/dbraw/zinc/50/93/99/569509399.db2.gz CGNPRNUHMMTYGG-UHFFFAOYSA-N -1 3 428.554 4.350 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000009462101 569537261 /nfs/dbraw/zinc/53/72/61/569537261.db2.gz FMKAGMPVLYSUOH-OAQYLSRUSA-N -1 3 434.448 4.092 50 30 IIEAHM CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036301325 520533777 /nfs/dbraw/zinc/53/37/77/520533777.db2.gz IVABOXJRHFBHME-YBFXNURJSA-N -1 3 441.505 4.261 50 30 IIEAHM COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccccc1[O-] ZINC000067341127 524626357 /nfs/dbraw/zinc/62/63/57/524626357.db2.gz NIWQUJPHDHNUHE-AFUMVMLFSA-N -1 3 436.464 4.430 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380617 556287168 /nfs/dbraw/zinc/28/71/68/556287168.db2.gz POAYUYOSSYKIEK-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009560041 556299467 /nfs/dbraw/zinc/29/94/67/556299467.db2.gz QTTUOYCLTBQQHL-PBHICJAKSA-N -1 3 441.911 4.457 50 30 IIEAHM COc1cccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000018195343 557247680 /nfs/dbraw/zinc/24/76/80/557247680.db2.gz HUGHUCLSMAHGEB-HXUWFJFHSA-N -1 3 445.519 4.383 50 30 IIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101503826 557290224 /nfs/dbraw/zinc/29/02/24/557290224.db2.gz RORNBABCNDBEGQ-MOBKVPTQSA-N -1 3 430.435 4.410 50 30 IIEAHM C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1[O-] ZINC000002874490 557314451 /nfs/dbraw/zinc/31/44/51/557314451.db2.gz JTTRXSBUZPSYTL-UHFFFAOYSA-N -1 3 430.917 4.230 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000102627257 557360308 /nfs/dbraw/zinc/36/03/08/557360308.db2.gz PLGVNJCYVOBOSS-MRJHHRETSA-N -1 3 430.416 4.230 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000102627249 557360376 /nfs/dbraw/zinc/36/03/76/557360376.db2.gz PLGVNJCYVOBOSS-JBCNATCCSA-N -1 3 430.416 4.230 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1cccc(Oc2ccccc2)c1 ZINC000001009642 568651418 /nfs/dbraw/zinc/65/14/18/568651418.db2.gz LFLUYPGPXPKIJO-IBGZPJMESA-N -1 3 429.476 4.056 50 30 IIEAHM CCOc1cccc(NC(=O)[C@@H]2CC(=O)[N-]C(=NN=C(C)c3ccc(Cl)cc3)S2)c1 ZINC000252632413 569204871 /nfs/dbraw/zinc/20/48/71/569204871.db2.gz VSXFWRNNVUDVKJ-SFHVURJKSA-N -1 3 444.944 4.079 50 30 IIEAHM COc1cc(CN=Nc2ncnc3sc4c(c32)CCCC4)cc(Br)c1[O-] ZINC000004091300 569458911 /nfs/dbraw/zinc/45/89/11/569458911.db2.gz IGUFMPHHYJTNCJ-GZIVZEMBSA-N -1 3 433.331 4.493 50 30 IIEAHM CC(N=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1)c1ccccc1 ZINC000008872641 569481022 /nfs/dbraw/zinc/48/10/22/569481022.db2.gz JNEVEFZNXPQSJF-JVWAILMASA-N -1 3 432.488 4.350 50 30 IIEAHM CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N([O-])C(=O)NC2CCCCC2)cc1 ZINC000008951452 569489878 /nfs/dbraw/zinc/48/98/78/569489878.db2.gz ZPLUIBUKWQQWPS-SDLXJUDFSA-N -1 3 449.646 4.258 50 30 IIEAHM O=C(COc1ccccc1)N=C(N=c1[nH]c2ccccc2o1)[N-]C(=O)COc1ccccc1 ZINC000009057614 569499179 /nfs/dbraw/zinc/49/91/79/569499179.db2.gz IFSDWCAGYRPCAN-UHFFFAOYSA-N -1 3 444.447 4.237 50 30 IIEAHM O=C(COc1ccccc1)N=C([N-]C(=O)COc1ccccc1)Nc1nc2ccccc2o1 ZINC000009057614 569499180 /nfs/dbraw/zinc/49/91/80/569499180.db2.gz IFSDWCAGYRPCAN-UHFFFAOYSA-N -1 3 444.447 4.237 50 30 IIEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000013147155 522969115 /nfs/dbraw/zinc/96/91/15/522969115.db2.gz KKDWWLXJDHYFLJ-HXUWFJFHSA-N -1 3 447.491 4.168 50 30 IIEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000012347019 525440721 /nfs/dbraw/zinc/44/07/21/525440721.db2.gz NARPXWHHAKVUDL-OAQYLSRUSA-N -1 3 445.519 4.383 50 30 IIEAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc(OC)c3O)cc2)cc1 ZINC000000674108 555532861 /nfs/dbraw/zinc/53/28/61/555532861.db2.gz SNFYEJUOOFVVKO-HZHRSRAPSA-N -1 3 426.494 4.351 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000008741432 556207044 /nfs/dbraw/zinc/20/70/44/556207044.db2.gz PFLUNZKUXNEZGG-SFHVURJKSA-N -1 3 439.265 4.216 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4[O-])nc3c1[C@H]2c1cccnc1 ZINC000009429840 556291326 /nfs/dbraw/zinc/29/13/26/556291326.db2.gz PPFAXUZPLRNNHU-IBGZPJMESA-N -1 3 439.475 4.059 50 30 IIEAHM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559974 556298936 /nfs/dbraw/zinc/29/89/36/556298936.db2.gz PCDHBLFDPARJFZ-VXGBXAGGSA-N -1 3 448.338 4.229 50 30 IIEAHM Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1C[C@H](c1ccccc1)N(C)C ZINC000033377921 557218073 /nfs/dbraw/zinc/21/80/73/557218073.db2.gz CKBZLYCBSLDIOK-HSZRJFAPSA-N -1 3 439.581 4.410 50 30 IIEAHM O=C1c2ccccc2C2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201132 557249592 /nfs/dbraw/zinc/24/95/92/557249592.db2.gz CVRKIFLCWJCMSB-IBGZPJMESA-N -1 3 435.439 4.021 50 30 IIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000102584148 557355593 /nfs/dbraw/zinc/35/55/93/557355593.db2.gz MQBLTUUSRBXJPR-HHMRMRSTSA-N -1 3 447.516 4.105 50 30 IIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000102799780 557389761 /nfs/dbraw/zinc/38/97/61/557389761.db2.gz DPYWFBRBVMPKRR-HOGKFDNTSA-N -1 3 427.456 4.490 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102858401 557399116 /nfs/dbraw/zinc/39/91/16/557399116.db2.gz MLZJENYJAAZNLR-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102858401 557399119 /nfs/dbraw/zinc/39/91/19/557399119.db2.gz MLZJENYJAAZNLR-ZHHPLPSFSA-N -1 3 445.471 4.339 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000104101641 557450402 /nfs/dbraw/zinc/45/04/02/557450402.db2.gz ZMODLQBPEINKKJ-HOGKFDNTSA-N -1 3 431.444 4.036 50 30 IIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000104101641 557450404 /nfs/dbraw/zinc/45/04/04/557450404.db2.gz ZMODLQBPEINKKJ-HOGKFDNTSA-N -1 3 431.444 4.036 50 30 IIEAHM COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000001124961 568660131 /nfs/dbraw/zinc/66/01/31/568660131.db2.gz ASJNTPOOXZARKW-UHFFFAOYSA-N -1 3 438.372 4.443 50 30 IIEAHM C=C(C)CN(CC)Cc1cc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)ccc1OC ZINC000101250723 568791947 /nfs/dbraw/zinc/79/19/47/568791947.db2.gz IFHQLPZFIALOEH-UPVQGACJSA-N -1 3 433.552 4.263 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000006282472 568881899 /nfs/dbraw/zinc/88/18/99/568881899.db2.gz JUBGQCAQJMWQES-QFIPXVFZSA-N -1 3 431.444 4.192 50 30 IIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000006282472 568881900 /nfs/dbraw/zinc/88/19/00/568881900.db2.gz JUBGQCAQJMWQES-QFIPXVFZSA-N -1 3 431.444 4.192 50 30 IIEAHM Cc1ccc(C)c(S(=O)(=O)N(Cc2ccccc2C)CC2CCC(C(=O)N[O-])CC2)c1 ZINC000009490439 569184789 /nfs/dbraw/zinc/18/47/89/569184789.db2.gz GOVUSTFNQKOUBG-UHFFFAOYSA-N -1 3 444.597 4.115 50 30 IIEAHM CCOc1cc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846471 569479085 /nfs/dbraw/zinc/47/90/85/569479085.db2.gz IHQCEIPHLWJJAR-IBGZPJMESA-N -1 3 446.297 4.351 50 30 IIEAHM CCOc1cc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846471 569479086 /nfs/dbraw/zinc/47/90/86/569479086.db2.gz IHQCEIPHLWJJAR-IBGZPJMESA-N -1 3 446.297 4.351 50 30 IIEAHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000009434519 569534668 /nfs/dbraw/zinc/53/46/68/569534668.db2.gz JSXWDPXOBGWDSB-UHFFFAOYSA-N -1 3 428.322 4.148 50 30 IIEAHM CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2c([O-])cc(OC)cc2OC)C1=O ZINC000036258288 520537272 /nfs/dbraw/zinc/53/72/72/520537272.db2.gz ISEUHVDGVUNFRX-XDHOZWIPSA-N -1 3 441.505 4.261 50 30 IIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)c(OC)c1OC ZINC000020610593 523422262 /nfs/dbraw/zinc/42/22/62/523422262.db2.gz MSEOPMLEOSBVGK-PJMHOZITSA-N -1 3 439.508 4.409 50 30 biogenic IIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000858674 555572092 /nfs/dbraw/zinc/57/20/92/555572092.db2.gz KHKYJUBAGVNJRK-OAQYLSRUSA-N -1 3 430.416 4.392 50 30 IIEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002069372 555734254 /nfs/dbraw/zinc/73/42/54/555734254.db2.gz RMLZRUKGEGVRIK-LJQANCHMSA-N -1 3 431.916 4.387 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008972635 556237683 /nfs/dbraw/zinc/23/76/83/556237683.db2.gz CBUOARVLIZHVBP-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009110597 556247832 /nfs/dbraw/zinc/24/78/32/556247832.db2.gz XVYMAQQSDUEZSO-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009110598 556247894 /nfs/dbraw/zinc/24/78/94/556247894.db2.gz XVYMAQQSDUEZSO-NRFANRHFSA-N -1 3 430.416 4.386 50 30 IIEAHM COc1ccc(OC)c([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009484426 556294511 /nfs/dbraw/zinc/29/45/11/556294511.db2.gz CQCPWXHYTMYGIS-OAQYLSRUSA-N -1 3 445.519 4.383 50 30 IIEAHM CCCCCOc1ccc([N+](=O)[O-])cc1C(=O)[N-]c1nc2nc3ccccc3n2cc1C#N ZINC000005318695 556763112 /nfs/dbraw/zinc/76/31/12/556763112.db2.gz HRQDOZKTSDJKCI-UHFFFAOYSA-N -1 3 444.451 4.484 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102512059 557350088 /nfs/dbraw/zinc/35/00/88/557350088.db2.gz WTGJDZASVJNKNH-LFVOPCPISA-N -1 3 436.489 4.100 50 30 IIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 ZINC000102577461 557355187 /nfs/dbraw/zinc/35/51/87/557355187.db2.gz GGYCPDNLYPZIRU-SFHVURJKSA-N -1 3 436.309 4.493 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604344 557358193 /nfs/dbraw/zinc/35/81/93/557358193.db2.gz AVTQXXNUBIFVNP-MOBKVPTQSA-N -1 3 443.459 4.287 50 30 IIEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604344 557358194 /nfs/dbraw/zinc/35/81/94/557358194.db2.gz AVTQXXNUBIFVNP-MOBKVPTQSA-N -1 3 443.459 4.287 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102801880 557391005 /nfs/dbraw/zinc/39/10/05/557391005.db2.gz GTAFKLYLWHHSJZ-JBCNATCCSA-N -1 3 430.416 4.230 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104130383 557451141 /nfs/dbraw/zinc/45/11/41/557451141.db2.gz WALQGOWJAIVHLY-MRJHHRETSA-N -1 3 430.416 4.230 50 30 IIEAHM CC(C)(C)C(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000020312834 569359953 /nfs/dbraw/zinc/35/99/53/569359953.db2.gz YLJIJZLVEIFJJS-MRUKODCESA-N -1 3 445.291 4.380 50 30 IIEAHM CC(C)(C)C([O-])=C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000020312834 569359954 /nfs/dbraw/zinc/35/99/54/569359954.db2.gz YLJIJZLVEIFJJS-MRUKODCESA-N -1 3 445.291 4.380 50 30 IIEAHM CC(C)(C)C(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000020312834 569359955 /nfs/dbraw/zinc/35/99/55/569359955.db2.gz YLJIJZLVEIFJJS-MRUKODCESA-N -1 3 445.291 4.380 50 30 IIEAHM C=CCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc([O-])cc1)CC2 ZINC000096915619 569402500 /nfs/dbraw/zinc/40/25/00/569402500.db2.gz FREPMSFXIZKXAN-YWJBVVMDSA-N -1 3 428.488 4.275 50 30 IIEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(Cn3cc(Cl)cn3)o1)CCCC2 ZINC000002792884 569421973 /nfs/dbraw/zinc/42/19/73/569421973.db2.gz IMGZZYVAJWZIEI-UHFFFAOYSA-N -1 3 445.957 4.117 50 30 IIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000008826266 569477548 /nfs/dbraw/zinc/47/75/48/569477548.db2.gz JPHLZAWOVMEVDA-UHFFFAOYSA-N -1 3 432.446 4.054 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000009414248 569531940 /nfs/dbraw/zinc/53/19/40/569531940.db2.gz SOLKKZUCSLAJGB-OAQYLSRUSA-N -1 3 430.416 4.386 50 30 IIEAHM COc1cc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000009459431 569536808 /nfs/dbraw/zinc/53/68/08/569536808.db2.gz CBLIOMVPXHALBY-NRFANRHFSA-N -1 3 446.415 4.092 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C)n3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009601433 569551589 /nfs/dbraw/zinc/55/15/89/569551589.db2.gz ZYJBYUXPULAZEI-QHCPKHFHSA-N -1 3 443.503 4.248 50 30 IIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C)n3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009601433 569551590 /nfs/dbraw/zinc/55/15/90/569551590.db2.gz ZYJBYUXPULAZEI-QHCPKHFHSA-N -1 3 443.503 4.248 50 30 IIEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000012346949 522936054 /nfs/dbraw/zinc/93/60/54/522936054.db2.gz PXJYRRPEHXCVPD-FQEVSTJZSA-N -1 3 431.492 4.493 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409775 525400853 /nfs/dbraw/zinc/40/08/53/525400853.db2.gz FVCJBYZLNLYHJF-PEBXRYMYSA-N -1 3 448.479 4.075 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322221 525401683 /nfs/dbraw/zinc/40/16/83/525401683.db2.gz FQEJNSZXRWRVHH-QRQCRPRQSA-N -1 3 448.479 4.075 50 30 IIEAHM O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)N1CCCCCC1 ZINC000000672050 555531569 /nfs/dbraw/zinc/53/15/69/555531569.db2.gz IEIAPWUXOWYOCM-KGENOOAVSA-N -1 3 437.359 4.470 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000000856652 555571388 /nfs/dbraw/zinc/57/13/88/555571388.db2.gz OEWSSAKLNIGHIQ-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000000856652 555571391 /nfs/dbraw/zinc/57/13/91/555571391.db2.gz OEWSSAKLNIGHIQ-HSZRJFAPSA-N -1 3 445.471 4.495 50 30 IIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000858669 555572145 /nfs/dbraw/zinc/57/21/45/555572145.db2.gz KHKYJUBAGVNJRK-NRFANRHFSA-N -1 3 430.416 4.392 50 30 IIEAHM COc1cccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])c1 ZINC000008397943 556164527 /nfs/dbraw/zinc/16/45/27/556164527.db2.gz IXTWTQGUTCCHIH-AATRIKPKSA-N -1 3 440.087 4.182 50 30 IIEAHM N#CC(C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000032682227 556426721 /nfs/dbraw/zinc/42/67/21/556426721.db2.gz YWZOVAFQUUWUJT-INIZCTEOSA-N -1 3 429.860 4.165 50 30 IIEAHM COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c(OC)c3)S2)cc1 ZINC000015229886 556512959 /nfs/dbraw/zinc/51/29/59/556512959.db2.gz YTWIRGUKSGAOAG-DHDCSXOGSA-N -1 3 435.299 4.064 50 30 IIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195437 557247569 /nfs/dbraw/zinc/24/75/69/557247569.db2.gz KOBXNYIHHBLDMQ-LJQANCHMSA-N -1 3 430.464 4.274 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(C)s2)cc1OC ZINC000018200525 557249136 /nfs/dbraw/zinc/24/91/36/557249136.db2.gz HFNCOBYXLHFOAT-XCLFUZPHSA-N -1 3 437.521 4.461 50 30 IIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(C)s2)cc1OC ZINC000018200525 557249139 /nfs/dbraw/zinc/24/91/39/557249139.db2.gz HFNCOBYXLHFOAT-XCLFUZPHSA-N -1 3 437.521 4.461 50 30 IIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000102689238 557363877 /nfs/dbraw/zinc/36/38/77/557363877.db2.gz GOVXGMVYTVUIIY-LFVOPCPISA-N -1 3 438.823 4.463 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102803575 557386006 /nfs/dbraw/zinc/38/60/06/557386006.db2.gz HPXXMMKYTUGICK-MRJHHRETSA-N -1 3 443.503 4.409 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000104101650 557450398 /nfs/dbraw/zinc/45/03/98/557450398.db2.gz ZMODLQBPEINKKJ-MOBKVPTQSA-N -1 3 431.444 4.036 50 30 IIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000104101650 557450399 /nfs/dbraw/zinc/45/03/99/557450399.db2.gz ZMODLQBPEINKKJ-MOBKVPTQSA-N -1 3 431.444 4.036 50 30 IIEAHM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000008741399 562963883 /nfs/dbraw/zinc/96/38/83/562963883.db2.gz QNPNZYIZUBBANC-HXUWFJFHSA-N -1 3 436.489 4.252 50 30 IIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102885318 568621912 /nfs/dbraw/zinc/62/19/12/568621912.db2.gz KUVPVVGFQIARHV-MOBKVPTQSA-N -1 3 448.475 4.325 50 30 IIEAHM CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=N[O-])c4ccccc4C3c3ccccc32)cc1 ZINC000252593664 569192864 /nfs/dbraw/zinc/19/28/64/569192864.db2.gz BLFGYNNFNVQHRM-AYIBLLACSA-N -1 3 438.483 4.096 50 30 IIEAHM CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Cl)c([O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252606075 569194583 /nfs/dbraw/zinc/19/45/83/569194583.db2.gz GPETYRPKMNMIMC-RUTCVDLDSA-N -1 3 446.912 4.465 50 30 IIEAHM C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002411320 569300909 /nfs/dbraw/zinc/30/09/09/569300909.db2.gz QODLKGJSYOAAOM-DNVCBOLYSA-N -1 3 429.542 4.058 50 30 IIEAHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1Cl ZINC000022365139 518770011 /nfs/dbraw/zinc/77/00/11/518770011.db2.gz LAJAUZFQGUWTAE-UHFFFAOYSA-N -1 3 426.325 4.194 50 30 IIEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)nc1 ZINC000065063439 518936306 /nfs/dbraw/zinc/93/63/06/518936306.db2.gz IPUYXFYNPXNDHW-UHFFFAOYSA-N -1 3 437.521 4.207 50 30 IIEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)nc1 ZINC000065063512 518938327 /nfs/dbraw/zinc/93/83/27/518938327.db2.gz BBWNBEUPIGTNNN-UHFFFAOYSA-N -1 3 437.521 4.207 50 30 IIEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000012346935 522967926 /nfs/dbraw/zinc/96/79/26/522967926.db2.gz PXJYRRPEHXCVPD-HXUWFJFHSA-N -1 3 431.492 4.493 50 30 IIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)c(OC)c1OC ZINC000020610644 523421608 /nfs/dbraw/zinc/42/16/08/523421608.db2.gz MTFUWGHLTIXFFK-BKUYFWCQSA-N -1 3 439.508 4.266 50 30 biogenic IIEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267209 524186331 /nfs/dbraw/zinc/18/63/31/524186331.db2.gz WSEWRHAMOLPSPZ-ZUOKHONESA-N -1 3 436.443 4.205 50 30 IIEAHM COc1ccc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409853 524918979 /nfs/dbraw/zinc/91/89/79/524918979.db2.gz IDYKAKIUZQXTDA-LRTDBIEQSA-N -1 3 436.443 4.205 50 30 IIEAHM N#CC(=C([O-])C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000051104433 526504404 /nfs/dbraw/zinc/50/44/04/526504404.db2.gz ZKQOWLYMBHLYLI-ACQXMXPUSA-N -1 3 448.548 4.017 50 30 IIEAHM O=C(C(=N[N-]c1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000013686335 527593136 /nfs/dbraw/zinc/59/31/36/527593136.db2.gz UWSJONFPLPIHFT-LPYMAVHISA-N -1 3 444.163 4.140 50 30 IIEAHM O=C(C(N=Nc1cccc([N+](=O)[O-])c1)=C([O-])c1ccc(Br)cc1)C(F)(F)F ZINC000013686335 527593141 /nfs/dbraw/zinc/59/31/41/527593141.db2.gz UWSJONFPLPIHFT-LPYMAVHISA-N -1 3 444.163 4.140 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccccc2)cc1 ZINC000000702554 555543168 /nfs/dbraw/zinc/54/31/68/555543168.db2.gz NCLSYGZFDKZOQY-LJQANCHMSA-N -1 3 448.500 4.446 50 30 IIEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000008741431 556207007 /nfs/dbraw/zinc/20/70/07/556207007.db2.gz PFLUNZKUXNEZGG-GOSISDBHSA-N -1 3 439.265 4.216 50 30 IIEAHM CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc([O-])cc3)C(=O)c3ccccc32)cc1 ZINC000100822373 557188427 /nfs/dbraw/zinc/18/84/27/557188427.db2.gz CROXSUJZMYJLQH-ROMGYVFFSA-N -1 3 448.500 4.161 50 30 IIEAHM Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc([O-])cc3)C(=O)c3ccccc32)c(C)c1 ZINC000100822363 557188454 /nfs/dbraw/zinc/18/84/54/557188454.db2.gz MWMLLBVCAVJAIA-QLYXXIJNSA-N -1 3 432.501 4.379 50 30 IIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000102591506 557356973 /nfs/dbraw/zinc/35/69/73/557356973.db2.gz YZSXLTJZIWOPKW-AYWGPLOBSA-N -1 3 442.471 4.280 50 30 IIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000102591506 557356975 /nfs/dbraw/zinc/35/69/75/557356975.db2.gz YZSXLTJZIWOPKW-AYWGPLOBSA-N -1 3 442.471 4.280 50 30 IIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102799942 557390151 /nfs/dbraw/zinc/39/01/51/557390151.db2.gz NRUJSZUDFBGJEB-SADKCHQCSA-N -1 3 430.416 4.230 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104148124 557451904 /nfs/dbraw/zinc/45/19/04/557451904.db2.gz IDUPJRVAXOISAH-JBCNATCCSA-N -1 3 430.416 4.230 50 30 IIEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000020310090 569360124 /nfs/dbraw/zinc/36/01/24/569360124.db2.gz NKCNKEQLKCLQFB-OAQYLSRUSA-N -1 3 442.943 4.192 50 30 IIEAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872273 569480944 /nfs/dbraw/zinc/48/09/44/569480944.db2.gz SCFBWUWJHARKJD-KOEQRZSOSA-N -1 3 431.544 4.157 50 30 IIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171127 569509430 /nfs/dbraw/zinc/50/94/30/569509430.db2.gz KVUSLLIKGISTDL-UHFFFAOYSA-N -1 3 428.554 4.350 50 30 IIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009358890 569525692 /nfs/dbraw/zinc/52/56/92/569525692.db2.gz JIZVTCKKJBYBRL-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009358890 569525693 /nfs/dbraw/zinc/52/56/93/569525693.db2.gz JIZVTCKKJBYBRL-QHCPKHFHSA-N -1 3 445.471 4.495 50 30 IIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000009370558 569526843 /nfs/dbraw/zinc/52/68/43/569526843.db2.gz NBRMJHJNSBUKRI-OAQYLSRUSA-N -1 3 446.415 4.092 50 30 IIEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C ZINC000008951438 520633284 /nfs/dbraw/zinc/63/32/84/520633284.db2.gz ZUTGPWPIPLEPLX-YVJZOELXSA-N -1 3 432.974 4.452 50 30 IIEAHM CCOc1cc(C=NNc2nnc(SCc3cccc(Br)c3)[n-]2)ccc1O ZINC000036610983 520641099 /nfs/dbraw/zinc/64/10/99/520641099.db2.gz JYTLROSGFCTFFM-KEBDBYFISA-N -1 3 448.346 4.410 50 30 IIEAHM CCOc1cc(C=[NH+][N-]c2nnc(SCc3cccc(Br)c3)[n-]2)ccc1O ZINC000036610983 520641111 /nfs/dbraw/zinc/64/11/11/520641111.db2.gz JYTLROSGFCTFFM-KEBDBYFISA-N -1 3 448.346 4.410 50 30 IIEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000013147156 522935009 /nfs/dbraw/zinc/93/50/09/522935009.db2.gz KKDWWLXJDHYFLJ-FQEVSTJZSA-N -1 3 447.491 4.168 50 30 IIEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321946 522965109 /nfs/dbraw/zinc/96/51/09/522965109.db2.gz WWCQCVKKSOVESX-RNODOKPDSA-N -1 3 438.871 4.417 50 30 IIEAHM COc1ccc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409851 524919174 /nfs/dbraw/zinc/91/91/74/524919174.db2.gz IDYKAKIUZQXTDA-YEJXKQKISA-N -1 3 436.443 4.205 50 30 IIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322463 525431075 /nfs/dbraw/zinc/43/10/75/525431075.db2.gz VPTUZPMVNOEBCF-YEJXKQKISA-N -1 3 436.443 4.205 50 30 IIEAHM CCOc1cc(C=NNc2nc([O-])cs2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009805506 556309390 /nfs/dbraw/zinc/30/93/90/556309390.db2.gz NBIYOHWQBWDERK-ZMOGYAJESA-N -1 3 439.537 4.155 50 30 IIEAHM N#CC(C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000032682229 556426784 /nfs/dbraw/zinc/42/67/84/556426784.db2.gz YWZOVAFQUUWUJT-MRXNPFEDSA-N -1 3 429.860 4.165 50 30 IIEAHM Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)[N-]c3sc4c(c3C#N)CC[C@H](C)C4)nn21 ZINC000013644474 556705470 /nfs/dbraw/zinc/70/54/70/556705470.db2.gz AFEUWCZPVPHPNF-LBPRGKRZSA-N -1 3 445.552 4.057 50 30 IIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(F)cc2)cc1OC ZINC000018196949 557248631 /nfs/dbraw/zinc/24/86/31/557248631.db2.gz VUGFORQNRYQDNK-XOBRGWDASA-N -1 3 435.455 4.230 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102878995 557407523 /nfs/dbraw/zinc/40/75/23/557407523.db2.gz GPGARVZLKAFHHX-LFVOPCPISA-N -1 3 436.489 4.100 50 30 IIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000104130677 557451157 /nfs/dbraw/zinc/45/11/57/557451157.db2.gz VVORCNUQDVOYEZ-HOGKFDNTSA-N -1 3 433.435 4.469 50 30 IIEAHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1 ZINC000003662663 568753928 /nfs/dbraw/zinc/75/39/28/568753928.db2.gz BOZOGPIOQNHLII-KGENOOAVSA-N -1 3 436.533 4.499 50 30 IIEAHM CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21 ZINC000001897315 568917958 /nfs/dbraw/zinc/91/79/58/568917958.db2.gz OVIIMRSZNZEGEZ-LQKURTRISA-N -1 3 444.539 4.455 50 30 IIEAHM COc1ccc(C=NN=C2S/C(=C\c3c([O-])ccc4ccccc43)NC2=O)cc1OC ZINC000252628515 569203622 /nfs/dbraw/zinc/20/36/22/569203622.db2.gz SRXYLHWGBJCQDE-ANDLRLGZSA-N -1 3 433.489 4.157 50 30 IIEAHM Cc1ccc2c(c1)c(=O)[nH]c1c(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)c([O-])cn12 ZINC000009090919 569501209 /nfs/dbraw/zinc/50/12/09/569501209.db2.gz NDXOVMFHSIGWOG-UHFFFAOYSA-N -1 3 431.561 4.421 50 30 IIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(CCC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171120 569509405 /nfs/dbraw/zinc/50/94/05/569509405.db2.gz DLMGXWZVIPJRCS-UHFFFAOYSA-N -1 3 428.554 4.378 50 30 IIEAHM