smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)N[O-])no2)cc1 ZINC000040880490 518840414 /nfs/dbraw/zinc/84/04/14/518840414.db2.gz WWGBHDIHIVGYLZ-UHFFFAOYSA-N -1 3 446.504 3.874 50 30 in-vitro IHEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)nc1 ZINC000065063363 518937287 /nfs/dbraw/zinc/93/72/87/518937287.db2.gz DBIMWKZIFLFWKV-UHFFFAOYSA-N -1 3 439.493 3.599 50 30 IHEAHM N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(C/C=C/c4ccccc4)CC3)c2c1 ZINC000040283380 526475213 /nfs/dbraw/zinc/47/52/13/526475213.db2.gz MDXQGPSGDWOEOD-BSBODGDASA-N -1 3 430.508 3.527 50 30 IHEAHM N#CC1=C([O-])NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=NC12CCCCC2 ZINC000002332632 555769591 /nfs/dbraw/zinc/76/95/91/555769591.db2.gz FGWABJMKANXOCG-HSZRJFAPSA-N -1 3 441.579 3.722 50 30 IHEAHM COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1[O-] ZINC000019791048 556915279 /nfs/dbraw/zinc/91/52/79/556915279.db2.gz HFAPFPNJQWWPFE-YDZHTSKRSA-N -1 3 432.362 3.932 50 30 IHEAHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000104036273 557141409 /nfs/dbraw/zinc/14/14/09/557141409.db2.gz GQSPQWUYJYVULG-GIJQJNRQSA-N -1 3 442.209 3.985 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000102596611 557357572 /nfs/dbraw/zinc/35/75/72/557357572.db2.gz NTGWHGIXQGAVCG-WOOAAIBNSA-N -1 3 449.375 3.718 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000102625563 557360006 /nfs/dbraw/zinc/36/00/06/557360006.db2.gz UDOZYEQIDLMIDE-WOOAAIBNSA-N -1 3 449.375 3.718 50 30 IHEAHM N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102758750 557384184 /nfs/dbraw/zinc/38/41/84/557384184.db2.gz WJEDZALXCNGPBU-BHDDXSALSA-N -1 3 440.415 3.518 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000102804006 557386043 /nfs/dbraw/zinc/38/60/43/557386043.db2.gz XITPQAQUCBVINP-JBCNATCCSA-N -1 3 434.448 3.935 50 30 IHEAHM Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000001276169 568775554 /nfs/dbraw/zinc/77/55/54/568775554.db2.gz HOBDVVZPGAIQEU-LGJNPRDNSA-N -1 3 438.447 3.712 50 30 IHEAHM COC(=O)[C@]([O-])(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC000002775711 569420927 /nfs/dbraw/zinc/42/09/27/569420927.db2.gz FNQUQVAQINANAR-LLVKDONJSA-N -1 3 427.219 3.519 50 30 IHEAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000008427434 569464217 /nfs/dbraw/zinc/46/42/17/569464217.db2.gz TUNKKUGGFVCHQO-PCLIKHOPSA-N -1 3 441.495 3.757 50 30 IHEAHM COc1ccc([C@@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000008972241 569492828 /nfs/dbraw/zinc/49/28/28/569492828.db2.gz WGXJDZBMJUHQTQ-FQEVSTJZSA-N -1 3 428.448 3.893 50 30 IHEAHM N#Cc1ccccc1NC(=O)CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000009227717 569513547 /nfs/dbraw/zinc/51/35/47/569513547.db2.gz VBSPLJLFJOERDZ-UHFFFAOYSA-N -1 3 430.287 3.542 50 30 IHEAHM N#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1 ZINC000009227717 569513548 /nfs/dbraw/zinc/51/35/48/569513548.db2.gz VBSPLJLFJOERDZ-UHFFFAOYSA-N -1 3 430.287 3.542 50 30 IHEAHM C=CCc1ccccc1OCCSc1nc(-c2cccc(OC)c2)nc2cc(=O)[n-]n21 ZINC000009641207 569555602 /nfs/dbraw/zinc/55/56/02/569555602.db2.gz IZWVGTFQKAXNDP-UHFFFAOYSA-N -1 3 434.521 3.993 50 30 IHEAHM CCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000009046462 521103140 /nfs/dbraw/zinc/10/31/40/521103140.db2.gz ZMSXHUBTNVBIIN-PYGAFPFSSA-N -1 3 428.489 3.565 50 30 IHEAHM CCN(Cc1ccccc1)c1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000000921375 521376877 /nfs/dbraw/zinc/37/68/77/521376877.db2.gz PXJMUYYXVZQMAI-NRFANRHFSA-N -1 3 442.519 3.654 50 30 IHEAHM Cc1nc(-c2ccc(CCNC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)s2)cs1 ZINC000012396874 526569516 /nfs/dbraw/zinc/56/95/16/526569516.db2.gz BSEDGNQLGUWNBJ-UHFFFAOYSA-N -1 3 426.567 3.648 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1C ZINC000102713966 557374483 /nfs/dbraw/zinc/37/44/83/557374483.db2.gz GAMNJDUIVKWXCQ-MRJHHRETSA-N -1 3 434.448 3.935 50 30 IHEAHM CCN(Cc1ccccc1)c1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000000921370 568637400 /nfs/dbraw/zinc/63/74/00/568637400.db2.gz PXJMUYYXVZQMAI-OAQYLSRUSA-N -1 3 442.519 3.654 50 30 IHEAHM N=C(NN=Cc1ccccc1[O-])S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000004017545 568758553 /nfs/dbraw/zinc/75/85/53/568758553.db2.gz PQUFGJUBXHHMJM-XYJSHWMKSA-N -1 3 437.308 3.623 50 30 IHEAHM N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc3oc4ccccc4c3cc2[O-])CC1 ZINC000025763971 568779662 /nfs/dbraw/zinc/77/96/62/568779662.db2.gz GNQHLZFUBOCMTK-UHFFFAOYSA-N -1 3 447.516 3.670 50 30 IHEAHM COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)c2nc3ccccc3[n-]2)cc1OC ZINC000006162704 568849079 /nfs/dbraw/zinc/84/90/79/568849079.db2.gz NUNRMEHAEVHLPY-XDHOZWIPSA-N -1 3 428.448 3.629 50 30 IHEAHM O=C(NCc1ccncc1)c1ccc2nc(C=C([O-])c3ccc(Cl)cc3)c(=O)[nH]c2c1 ZINC000020177000 569354545 /nfs/dbraw/zinc/35/45/45/569354545.db2.gz WQJOMPLKXBQDEW-NDENLUEZSA-N -1 3 432.867 3.796 50 30 IHEAHM CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)cc(OC)c3[O-])cc2)CC1 ZINC000004120986 569459967 /nfs/dbraw/zinc/45/99/67/569459967.db2.gz XFCGHTXAQMEXIS-OEAKJJBVSA-N -1 3 446.345 3.973 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036301295 520533135 /nfs/dbraw/zinc/53/31/35/520533135.db2.gz KINZJLAZCBLZRN-WOJGMQOQSA-N -1 3 427.478 3.953 50 30 IHEAHM COc1c2c(cc3c1[C@@H](C/C(=N/[O-])c1ccc(Br)cc1)N(C)CC3)OCO2 ZINC000020612410 521884524 /nfs/dbraw/zinc/88/45/24/521884524.db2.gz YYOWXGPJVVRYIL-GRVPHDJPSA-N -1 3 433.302 3.984 50 30 biogenic IHEAHM COC(=O)c1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738422 522173624 /nfs/dbraw/zinc/17/36/24/522173624.db2.gz WCGWATUZAVCABZ-HRAATJIYSA-N -1 3 446.463 3.844 50 30 IHEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722527 522965087 /nfs/dbraw/zinc/96/50/87/522965087.db2.gz VTWLKJJPYVTBLU-JEOXALJRSA-N -1 3 438.440 3.668 50 30 IHEAHM COc1ccccc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1 ZINC000012371713 524326889 /nfs/dbraw/zinc/32/68/89/524326889.db2.gz RNSRJNPCNIZYRL-HMAPJEAMSA-N -1 3 434.460 3.578 50 30 IHEAHM COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000861435 555572615 /nfs/dbraw/zinc/57/26/15/555572615.db2.gz KEQIRXZPJAGGIQ-XOBRGWDASA-N -1 3 447.915 3.744 50 30 biogenic IHEAHM COc1cc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O ZINC000001170661 555666505 /nfs/dbraw/zinc/66/65/05/555666505.db2.gz IZUOSGVKGSSFNV-JBOJMBJVSA-N -1 3 428.444 3.978 50 30 IHEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002896406 555860303 /nfs/dbraw/zinc/86/03/03/555860303.db2.gz VLVVVZGDGDEZFC-GOSISDBHSA-N -1 3 448.313 3.860 50 30 IHEAHM N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000229944096 556411960 /nfs/dbraw/zinc/41/19/60/556411960.db2.gz WJEDZALXCNGPBU-BDTNDASRSA-N -1 3 440.415 3.518 50 30 IHEAHM COc1ccccc1NC(=Nc1nc(C)cc(C)n1)[N-]S(=O)(=O)Cc1ccccc1 ZINC000018285455 556689311 /nfs/dbraw/zinc/68/93/11/556689311.db2.gz FWNCFXBUHRCQLO-UHFFFAOYSA-N -1 3 425.514 3.512 50 30 IHEAHM Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000001278053 568775838 /nfs/dbraw/zinc/77/58/38/568775838.db2.gz GEKKKLLQWWQQEB-LGJNPRDNSA-N -1 3 444.495 3.523 50 30 IHEAHM N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000001315865 568779489 /nfs/dbraw/zinc/77/94/89/568779489.db2.gz GMUJGWHJIQSGGT-YPAWHYETSA-N -1 3 440.415 3.518 50 30 IHEAHM COc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)cc(OC)c1OC ZINC000002235504 569212022 /nfs/dbraw/zinc/21/20/22/569212022.db2.gz QEAAVZGSLKYLKE-UHFFFAOYSA-N -1 3 431.539 3.651 50 30 IHEAHM COc1ccc(NC=C2C(=O)c3ccc(OC)cc3O[C@]2([O-])C(F)(F)C(F)F)cc1 ZINC000009303369 569521029 /nfs/dbraw/zinc/52/10/29/569521029.db2.gz XJMQNJAXEFCJTE-XIJQHFHMSA-N -1 3 427.350 3.864 50 30 IHEAHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)nc1C ZINC000046086971 518979554 /nfs/dbraw/zinc/97/95/54/518979554.db2.gz RTLFZYKHGOXYCZ-UHFFFAOYSA-N -1 3 429.454 3.719 50 30 IHEAHM COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020308992 524108733 /nfs/dbraw/zinc/10/87/33/524108733.db2.gz OJZWNBOWFFWEIZ-HXUWFJFHSA-N -1 3 444.915 3.584 50 30 IHEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780341 555554753 /nfs/dbraw/zinc/55/47/53/555554753.db2.gz VULYLHMDYLBPIG-SFHVURJKSA-N -1 3 432.270 3.955 50 30 IHEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780341 555554755 /nfs/dbraw/zinc/55/47/55/555554755.db2.gz VULYLHMDYLBPIG-SFHVURJKSA-N -1 3 432.270 3.955 50 30 IHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccnc3)nc(N3CCCCCC3)n2)cc1 ZINC000032929302 556668898 /nfs/dbraw/zinc/66/88/98/556668898.db2.gz YSLSGBOYGBBELR-HAHDFKILSA-N -1 3 433.476 3.745 50 30 IHEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018069257 557234992 /nfs/dbraw/zinc/23/49/92/557234992.db2.gz RPZFCVKTPLFZJU-ZLNRFVROSA-N -1 3 425.444 3.618 50 30 IHEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100123869 557319225 /nfs/dbraw/zinc/31/92/25/557319225.db2.gz RPZFCVKTPLFZJU-ZRBLBEILSA-N -1 3 425.444 3.618 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000102625568 557359975 /nfs/dbraw/zinc/35/99/75/557359975.db2.gz UDOZYEQIDLMIDE-LFVOPCPISA-N -1 3 449.375 3.718 50 30 IHEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102704793 557366074 /nfs/dbraw/zinc/36/60/74/557366074.db2.gz VYMFTDWYBAIULR-JBCNATCCSA-N -1 3 434.448 3.935 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1C ZINC000102713968 557374582 /nfs/dbraw/zinc/37/45/82/557374582.db2.gz GAMNJDUIVKWXCQ-JBCNATCCSA-N -1 3 434.448 3.935 50 30 IHEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102868202 557404821 /nfs/dbraw/zinc/40/48/21/557404821.db2.gz FPCNXUNSLVMWRO-YDJIHCHBSA-N -1 3 434.448 3.935 50 30 IHEAHM O=C([O-])CC1S/C(=N/N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000001058834 562920142 /nfs/dbraw/zinc/92/01/42/562920142.db2.gz TUYSAMYDJRRLGP-GDYTUPFQSA-N -1 3 432.299 3.762 50 30 IHEAHM Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001279548 562921144 /nfs/dbraw/zinc/92/11/44/562921144.db2.gz ISIPAHVMEJHZSV-AFUMVMLFSA-N -1 3 443.488 3.587 50 30 IHEAHM C=CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000001783256 568740079 /nfs/dbraw/zinc/74/00/79/568740079.db2.gz GEUBVBGPLFQJBK-ATVHPVEESA-N -1 3 441.490 3.706 50 30 IHEAHM Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000006023892 568740271 /nfs/dbraw/zinc/74/02/71/568740271.db2.gz VZLDAJDDNLFENO-AFUMVMLFSA-N -1 3 443.488 3.587 50 30 IHEAHM C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1[O-] ZINC000009169690 568817855 /nfs/dbraw/zinc/81/78/55/568817855.db2.gz OFMFLZHRICLKGE-UHFFFAOYSA-N -1 3 425.470 3.784 50 30 IHEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1c(Cl)cccc1Cl ZINC000006144053 568836802 /nfs/dbraw/zinc/83/68/02/568836802.db2.gz VTFVOGARUVYDAM-LSFURLLWSA-N -1 3 434.283 3.814 50 30 IHEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000006144054 568845997 /nfs/dbraw/zinc/84/59/97/568845997.db2.gz XZBLBRPMEILCII-LSFURLLWSA-N -1 3 434.283 3.814 50 30 IHEAHM C[S@](=O)Cc1ccc(Cl)c([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)c1 ZINC000225464159 569302944 /nfs/dbraw/zinc/30/29/44/569302944.db2.gz QQBUQLUFJBJGPB-QHCPKHFHSA-N -1 3 447.763 3.653 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000020309896 569359890 /nfs/dbraw/zinc/35/98/90/569359890.db2.gz AIMAHESQWNZWLS-FQEVSTJZSA-N -1 3 428.916 3.802 50 30 IHEAHM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000009232575 569513793 /nfs/dbraw/zinc/51/37/93/569513793.db2.gz WJEDZALXCNGPBU-YPAWHYETSA-N -1 3 440.415 3.518 50 30 IHEAHM C=CCN(C(=O)CSc1nc2c(nc[n-]c2=O)n1-c1ccc(C)cc1)c1ccccc1 ZINC000012462108 518733515 /nfs/dbraw/zinc/73/35/15/518733515.db2.gz HUCGVLJKTNWNCI-UHFFFAOYSA-N -1 3 431.521 3.729 50 30 biogenic,in-vitro IHEAHM COc1ccccc1-c1nc(NC(=O)Cc2nn(CC(C)C)c(=O)c3ccccc23)n[n-]1 ZINC000095477231 524278052 /nfs/dbraw/zinc/27/80/52/524278052.db2.gz VEBBIECXEMQZFJ-UHFFFAOYSA-N -1 3 432.484 3.677 50 30 IHEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055218 555730326 /nfs/dbraw/zinc/73/03/26/555730326.db2.gz IMHWUVHNQQRERU-IBGZPJMESA-N -1 3 449.931 3.848 50 30 IHEAHM COc1cc(/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(Br)c1[O-] ZINC000032654858 556546263 /nfs/dbraw/zinc/54/62/63/556546263.db2.gz BSWIAXNVNPWVFU-JAIQZWGSSA-N -1 3 441.347 3.773 50 30 IHEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055280 556719172 /nfs/dbraw/zinc/71/91/72/556719172.db2.gz QWKAHPGKRHHXIK-LJQANCHMSA-N -1 3 435.904 3.602 50 30 biogenic,in-vitro IHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1cccc(Cl)c1Cl ZINC000018200335 557249106 /nfs/dbraw/zinc/24/91/06/557249106.db2.gz BPVNKCUTJWIAMG-PSLIRLAXSA-N -1 3 444.274 3.921 50 30 IHEAHM O=C1c2ccccc2C2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201090 557249721 /nfs/dbraw/zinc/24/97/21/557249721.db2.gz QFOHSEUXOZFJTJ-HXUWFJFHSA-N -1 3 449.466 3.807 50 30 IHEAHM N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nc3c4ccccc4oc3c(=O)[n-]2)CC1 ZINC000036821980 569138273 /nfs/dbraw/zinc/13/82/73/569138273.db2.gz BDXDUSFYHZCLMV-UHFFFAOYSA-N -1 3 442.435 3.523 50 30 IHEAHM CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3cccs3)S2)cc1 ZINC000027569802 569273114 /nfs/dbraw/zinc/27/31/14/569273114.db2.gz PCVLTUGZATZTLU-SUVVMJBMSA-N -1 3 430.555 3.877 50 30 IHEAHM C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1[O-])sc1c2CCCC1 ZINC000008704578 569470267 /nfs/dbraw/zinc/47/02/67/569470267.db2.gz ALWWFSWBBJDIIX-UHFFFAOYSA-N -1 3 427.551 3.959 50 30 IHEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nc3c(s2)CCCCC3)ccc1Cl ZINC000021138763 518954452 /nfs/dbraw/zinc/95/44/52/518954452.db2.gz COHXUNGZRIVECX-UHFFFAOYSA-N -1 3 425.963 3.782 50 30 IHEAHM COc1c2c(cc3c1[C@H](C/C(=N/[O-])c1ccc(Br)cc1)N(C)CC3)OCO2 ZINC000020612408 521888706 /nfs/dbraw/zinc/88/87/06/521888706.db2.gz YYOWXGPJVVRYIL-AABCQZNVSA-N -1 3 433.302 3.984 50 30 biogenic IHEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722529 522931919 /nfs/dbraw/zinc/93/19/19/522931919.db2.gz VTWLKJJPYVTBLU-WYRIXSBYSA-N -1 3 438.440 3.668 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000009635952 556304199 /nfs/dbraw/zinc/30/41/99/556304199.db2.gz DMLWSTWMFPVYSI-ATVHPVEESA-N -1 3 427.478 3.953 50 30 IHEAHM N#Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000229941866 556411739 /nfs/dbraw/zinc/41/17/39/556411739.db2.gz GMUJGWHJIQSGGT-BHDDXSALSA-N -1 3 440.415 3.518 50 30 IHEAHM COP(=O)(OC)[C@]1([N-]S(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21 ZINC000003095794 556519619 /nfs/dbraw/zinc/51/96/19/556519619.db2.gz JZKXEBRUUSJKMP-GOSISDBHSA-N -1 3 441.829 3.623 50 30 IHEAHM COc1cc(/C=N/[O-])cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000016195577 556590128 /nfs/dbraw/zinc/59/01/28/556590128.db2.gz JPXWXDKHQGVTLP-CAOOACKPSA-N -1 3 428.182 3.595 50 30 IHEAHM COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCCN(C)C ZINC000020309220 557007086 /nfs/dbraw/zinc/00/70/86/557007086.db2.gz GVLRBZOIRRUWAL-HXUWFJFHSA-N -1 3 444.915 3.584 50 30 IHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(O)c2)cc1OC ZINC000018197113 557248659 /nfs/dbraw/zinc/24/86/59/557248659.db2.gz SJKYZCHAUVVFIT-XOBRGWDASA-N -1 3 433.464 3.796 50 30 IHEAHM O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccnc3ccccc31)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200547 557249004 /nfs/dbraw/zinc/24/90/04/557249004.db2.gz BXXGXMAIOMLODU-BUXKBTBVSA-N -1 3 442.500 3.631 50 30 IHEAHM C[C@H](OC(=O)c1[n-]nc(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N ZINC000084098261 568792747 /nfs/dbraw/zinc/79/27/47/568792747.db2.gz NKNLVTHKNVXCKQ-LBPRGKRZSA-N -1 3 439.269 3.895 50 30 IHEAHM C[C@H](OC(=O)c1n[n-]c(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N ZINC000084098261 568792748 /nfs/dbraw/zinc/79/27/48/568792748.db2.gz NKNLVTHKNVXCKQ-LBPRGKRZSA-N -1 3 439.269 3.895 50 30 IHEAHM C[C@@H](OC(=O)c1[n-]nc(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N ZINC000084098267 568792757 /nfs/dbraw/zinc/79/27/57/568792757.db2.gz NKNLVTHKNVXCKQ-GFCCVEGCSA-N -1 3 439.269 3.895 50 30 IHEAHM C[C@@H](OC(=O)c1n[n-]c(-c2ccccc2)c1Br)C(=O)Nc1ccccc1C#N ZINC000084098267 568792758 /nfs/dbraw/zinc/79/27/58/568792758.db2.gz NKNLVTHKNVXCKQ-GFCCVEGCSA-N -1 3 439.269 3.895 50 30 IHEAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)c1 ZINC000137885879 568894413 /nfs/dbraw/zinc/89/44/13/568894413.db2.gz HKOMONGSAWTIIM-RJGXRXQPSA-N -1 3 425.444 3.618 50 30 IHEAHM Cc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308945 569359677 /nfs/dbraw/zinc/35/96/77/569359677.db2.gz KBWSAEKCGARADP-HXUWFJFHSA-N -1 3 428.916 3.884 50 30 IHEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)NCCc2c[nH]cn2)n1 ZINC000008695126 569470248 /nfs/dbraw/zinc/47/02/48/569470248.db2.gz BNILVOFBGASUFK-UHFFFAOYSA-N -1 3 447.330 3.956 50 30 IHEAHM COC(=O)c1sc([N-]C(=S)NC(=O)c2cccc(Br)c2)c(C#N)c1C ZINC000008722633 569471793 /nfs/dbraw/zinc/47/17/93/569471793.db2.gz DJJPELIJBGWYBG-UHFFFAOYSA-N -1 3 438.328 3.604 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000009433826 569534622 /nfs/dbraw/zinc/53/46/22/569534622.db2.gz RWWWYDYDJFSHKW-LJQANCHMSA-N -1 3 449.375 3.875 50 30 IHEAHM COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036257628 522895319 /nfs/dbraw/zinc/89/53/19/522895319.db2.gz KBHDXQMHYHVAPS-GIJQJNRQSA-N -1 3 443.477 3.572 50 30 IHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1cccc(Cl)c1Cl ZINC000018200333 527434607 /nfs/dbraw/zinc/43/46/07/527434607.db2.gz BPVNKCUTJWIAMG-RFAUZJTJSA-N -1 3 444.274 3.921 50 30 IHEAHM O=C1[N-]/C(=N/N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Br)cc1 ZINC000015684687 556543328 /nfs/dbraw/zinc/54/33/28/556543328.db2.gz YXYBBKUWTBLQPW-HNIBHBHRSA-N -1 3 433.287 3.522 50 30 IHEAHM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([O-])c(Br)c1 ZINC000019804874 556917982 /nfs/dbraw/zinc/91/79/82/556917982.db2.gz GEAXELSUXLTGEK-KRWDZBQOSA-N -1 3 426.266 3.896 50 30 IHEAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)c1 ZINC000102760046 557384149 /nfs/dbraw/zinc/38/41/49/557384149.db2.gz HKOMONGSAWTIIM-DNVJHFABSA-N -1 3 425.444 3.618 50 30 IHEAHM N#Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000102762742 557385472 /nfs/dbraw/zinc/38/54/72/557385472.db2.gz GMUJGWHJIQSGGT-FDFHNCONSA-N -1 3 440.415 3.518 50 30 IHEAHM C=CCn1c(=O)[nH]nc1SCc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1 ZINC000079106728 569325897 /nfs/dbraw/zinc/32/58/97/569325897.db2.gz YNSQSGFOEQFLSS-UHFFFAOYSA-N -1 3 431.930 3.668 50 30 IHEAHM COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020308990 569359545 /nfs/dbraw/zinc/35/95/45/569359545.db2.gz OJZWNBOWFFWEIZ-FQEVSTJZSA-N -1 3 444.915 3.584 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1C ZINC000020310030 569359871 /nfs/dbraw/zinc/35/98/71/569359871.db2.gz LVDRGEDKZHMXIJ-NRFANRHFSA-N -1 3 426.488 3.678 50 30 IHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000008825543 569477387 /nfs/dbraw/zinc/47/73/87/569477387.db2.gz IENUKGSCRUCRMI-UHFFFAOYSA-N -1 3 432.354 3.527 50 30 IHEAHM COC(=O)c1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738426 522165789 /nfs/dbraw/zinc/16/57/89/522165789.db2.gz WCGWATUZAVCABZ-IERDGZPVSA-N -1 3 446.463 3.844 50 30 IHEAHM COc1cc(CN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)C2CC2)ccc1OC(F)F ZINC000012895757 522338706 /nfs/dbraw/zinc/33/87/06/522338706.db2.gz SFSGNGMDKMQVGW-UHFFFAOYSA-N -1 3 445.466 3.597 50 30 IHEAHM COc1ccc(/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)cc1CN1CCCCC1 ZINC000013548919 523455157 /nfs/dbraw/zinc/45/51/57/523455157.db2.gz OKFBNJOKKWKIEF-LGJNPRDNSA-N -1 3 449.486 3.599 50 30 IHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000069511664 525404686 /nfs/dbraw/zinc/40/46/86/525404686.db2.gz XWPWFDUWIHNFKH-XMMPIXPASA-N -1 3 440.503 3.756 50 30 IHEAHM O=S(=O)([N-]CC#Cc1ccccc1)c1cc(Br)ccc1Br ZINC000012882832 527209516 /nfs/dbraw/zinc/20/95/16/527209516.db2.gz QOZPCHWCVKVTPP-UHFFFAOYSA-N -1 3 429.133 3.542 50 30 IHEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055279 556719159 /nfs/dbraw/zinc/71/91/59/556719159.db2.gz QWKAHPGKRHHXIK-IBGZPJMESA-N -1 3 435.904 3.602 50 30 biogenic,in-vitro IHEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000102577883 557355168 /nfs/dbraw/zinc/35/51/68/557355168.db2.gz BEQBKTCFLJOROO-LJQANCHMSA-N -1 3 447.491 3.756 50 30 IHEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=S)SC1(C)C ZINC000015134502 568663917 /nfs/dbraw/zinc/66/39/17/568663917.db2.gz PBTBFOWOYBXYSB-OUSRSTGPSA-N -1 3 441.535 3.826 50 30 IHEAHM CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1c(F)cccc1Cl ZINC000006143376 568845655 /nfs/dbraw/zinc/84/56/55/568845655.db2.gz FAMNICSRPCRMPC-AUEPDCJTSA-N -1 3 431.855 3.690 50 30 IHEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000006244981 568881004 /nfs/dbraw/zinc/88/10/04/568881004.db2.gz JANMYBLABDRLED-NRFANRHFSA-N -1 3 428.444 3.960 50 30 IHEAHM Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc(Br)ccc1[O-] ZINC000252622274 569201892 /nfs/dbraw/zinc/20/18/92/569201892.db2.gz NRNMGTKNBQKUKI-UHFFFAOYSA-N -1 3 440.261 3.979 50 30 IHEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321661 525267887 /nfs/dbraw/zinc/26/78/87/525267887.db2.gz XGFQSSPXBYORQZ-ZMZPIMSZSA-N -1 3 438.440 3.668 50 30 IHEAHM N#Cc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[n-]3)CC2)cc1 ZINC000022804282 526615790 /nfs/dbraw/zinc/61/57/90/526615790.db2.gz QFQYZUUWKUWBPG-UHFFFAOYSA-N -1 3 441.560 3.841 50 30 IHEAHM COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000861434 555572742 /nfs/dbraw/zinc/57/27/42/555572742.db2.gz KEQIRXZPJAGGIQ-VBKZILBWSA-N -1 3 447.915 3.744 50 30 biogenic IHEAHM COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCCN(C)C ZINC000020309218 557007216 /nfs/dbraw/zinc/00/72/16/557007216.db2.gz GVLRBZOIRRUWAL-FQEVSTJZSA-N -1 3 444.915 3.584 50 30 IHEAHM COc1cc(OC)c([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000102577963 557355211 /nfs/dbraw/zinc/35/52/11/557355211.db2.gz XBRTVMWWMOPCJV-OAQYLSRUSA-N -1 3 447.491 3.756 50 30 IHEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=S)SC1(C)C ZINC000015134500 568663772 /nfs/dbraw/zinc/66/37/72/568663772.db2.gz PBTBFOWOYBXYSB-QVCFGMGWSA-N -1 3 441.535 3.826 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000001178564 568735911 /nfs/dbraw/zinc/73/59/11/568735911.db2.gz DMLWSTWMFPVYSI-SFQUDFHCSA-N -1 3 427.478 3.953 50 30 IHEAHM Cc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308943 569359674 /nfs/dbraw/zinc/35/96/74/569359674.db2.gz KBWSAEKCGARADP-FQEVSTJZSA-N -1 3 428.916 3.884 50 30 IHEAHM CCN1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])cc2)CC1 ZINC000009934839 569573728 /nfs/dbraw/zinc/57/37/28/569573728.db2.gz RAZZGOOUZIBABT-FYJGNVAPSA-N -1 3 433.306 3.955 50 30 IHEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc1 ZINC000012291679 519045648 /nfs/dbraw/zinc/04/56/48/519045648.db2.gz UXDSFGVYXADNHH-WFXMLNOXSA-N -1 3 434.414 3.664 50 30 IHEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722524 522932918 /nfs/dbraw/zinc/93/29/18/522932918.db2.gz VTWLKJJPYVTBLU-WLRWDXFRSA-N -1 3 438.440 3.668 50 30 IHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(O)c(O)c2)cc1OC ZINC000018197683 525230886 /nfs/dbraw/zinc/23/08/86/525230886.db2.gz IFSVTXKPPSYBTL-RBZFPXEDSA-N -1 3 449.463 3.502 50 30 IHEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)c(OC)c1 ZINC000001205238 555680262 /nfs/dbraw/zinc/68/02/62/555680262.db2.gz AOMXRHHDKDXTAV-GOSISDBHSA-N -1 3 432.270 3.955 50 30 IHEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)c(OC)c1 ZINC000001205238 555680264 /nfs/dbraw/zinc/68/02/64/555680264.db2.gz AOMXRHHDKDXTAV-GOSISDBHSA-N -1 3 432.270 3.955 50 30 IHEAHM C=CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)cc1 ZINC000001857340 568741823 /nfs/dbraw/zinc/74/18/23/568741823.db2.gz PWQJNARLLAUJTF-AQTBWJFISA-N -1 3 426.519 3.806 50 30 IHEAHM Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C#N ZINC000010217199 569153261 /nfs/dbraw/zinc/15/32/61/569153261.db2.gz CYHOQERVPHQUMZ-CQSZACIVSA-N -1 3 442.570 3.733 50 30 IHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1 ZINC000013005516 569306075 /nfs/dbraw/zinc/30/60/75/569306075.db2.gz KTJJTMSQXYHICC-UHFFFAOYSA-N -1 3 428.464 3.760 50 30 IHEAHM Cc1ccccc1OCc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n[n-]1 ZINC000008850226 569479324 /nfs/dbraw/zinc/47/93/24/569479324.db2.gz ZZOQHUKHSMUCOY-UHFFFAOYSA-N -1 3 425.539 3.845 50 30 IHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc(O)c3)nc(N3CCCCC3)n2)cc1 ZINC000008872670 569480991 /nfs/dbraw/zinc/48/09/91/569480991.db2.gz FKAMEPKSLPSAAH-HYARGMPZSA-N -1 3 434.460 3.665 50 30 IHEAHM Cc1ccc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)cc1C ZINC000029121277 556467845 /nfs/dbraw/zinc/46/78/45/556467845.db2.gz KAHCYUQJSPPFCU-UHFFFAOYSA-N -1 3 434.540 3.606 50 30 IHEAHM CCOc1cc(C#N)ccc1OCC(=O)N(CC)Cc1cc(Br)ccc1[O-] ZINC000072304695 556549227 /nfs/dbraw/zinc/54/92/27/556549227.db2.gz QXIZPFPWGWIBIW-UHFFFAOYSA-N -1 3 433.302 3.853 50 30 IHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000626576 556718513 /nfs/dbraw/zinc/71/85/13/556718513.db2.gz VPQRNZFGZFCEOA-KRWDZBQOSA-N -1 3 436.302 3.694 50 30 biogenic,in-vitro IHEAHM N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000018038351 557232233 /nfs/dbraw/zinc/23/22/33/557232233.db2.gz GMUJGWHJIQSGGT-BHIFYINESA-N -1 3 440.415 3.518 50 30 IHEAHM COc1cc(OC)c([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000102577960 557355125 /nfs/dbraw/zinc/35/51/25/557355125.db2.gz XBRTVMWWMOPCJV-NRFANRHFSA-N -1 3 447.491 3.756 50 30 IHEAHM C[S@](=O)Cc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1 ZINC000253415784 569266360 /nfs/dbraw/zinc/26/63/60/569266360.db2.gz LZYKGJBVTJSDKO-SANMLTNESA-N -1 3 436.864 3.910 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000020309913 569359944 /nfs/dbraw/zinc/35/99/44/569359944.db2.gz UQRAUJLYXCCLGK-HXUWFJFHSA-N -1 3 428.916 3.802 50 30 IHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1ccc(OC)cc1 ZINC000020310524 569360132 /nfs/dbraw/zinc/36/01/32/569360132.db2.gz KZMPXNDXMXRZCJ-QFIPXVFZSA-N -1 3 438.524 3.629 50 30 IHEAHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cc(Cl)ccc2OC)c(C#N)c1C ZINC000096593870 569402042 /nfs/dbraw/zinc/40/20/42/569402042.db2.gz PAOUHRVFMBCVOC-UHFFFAOYSA-N -1 3 437.930 3.894 50 30 IHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000008825873 569477493 /nfs/dbraw/zinc/47/74/93/569477493.db2.gz YPOSKIQSLGFLKV-QHCPKHFHSA-N -1 3 439.519 3.773 50 30 IHEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc1 ZINC000035993555 519045858 /nfs/dbraw/zinc/04/58/58/519045858.db2.gz UXDSFGVYXADNHH-LVCYWYKZSA-N -1 3 434.414 3.664 50 30 IHEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323092 522837188 /nfs/dbraw/zinc/83/71/88/522837188.db2.gz YMBHZJNKCBRMFF-PRWKNARSSA-N -1 3 438.440 3.668 50 30 IHEAHM Cc1ccc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)c1 ZINC000020665100 524187110 /nfs/dbraw/zinc/18/71/10/524187110.db2.gz PEFSNDXKTMGVMX-UHFFFAOYSA-N -1 3 442.512 3.886 50 30 IHEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390308 525400935 /nfs/dbraw/zinc/40/09/35/525400935.db2.gz CUHMFPRHYAFOJY-QRQCRPRQSA-N -1 3 446.463 3.829 50 30 IHEAHM O=C([O-])CC1S/C(=N\N=C\c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000012376745 527631254 /nfs/dbraw/zinc/63/12/54/527631254.db2.gz TUYSAMYDJRRLGP-CTFZSEFBSA-N -1 3 432.299 3.762 50 30 IHEAHM CC/N=C1\S/C(=C/c2cc(I)c([O-])c(OCC)c2)C(=O)N1CC ZINC000009311482 556279688 /nfs/dbraw/zinc/27/96/88/556279688.db2.gz KFFOFRMDGMBLSN-SIJMIEFHSA-N -1 3 446.310 3.708 50 30 IHEAHM N=C(Nc1ccc(F)cc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[n-]1 ZINC000018179869 556685933 /nfs/dbraw/zinc/68/59/33/556685933.db2.gz QKRVBYBLZTXTJM-UHFFFAOYSA-N -1 3 426.502 3.869 50 30 IHEAHM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102502147 557338649 /nfs/dbraw/zinc/33/86/49/557338649.db2.gz XYKYAEGUPKGAPG-YDJIHCHBSA-N -1 3 438.436 3.662 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878922 557407087 /nfs/dbraw/zinc/40/70/87/557407087.db2.gz TYALCQSCPYLKAP-MOBKVPTQSA-N -1 3 446.459 3.734 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000009242344 562968403 /nfs/dbraw/zinc/96/84/03/562968403.db2.gz HGLSHLFWZMAUEZ-NRFANRHFSA-N -1 3 446.459 3.890 50 30 IHEAHM COC(=O)[C@@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000003666764 568753922 /nfs/dbraw/zinc/75/39/22/568753922.db2.gz ULFIQYSSCLNWRW-INIZCTEOSA-N -1 3 443.246 3.557 50 30 IHEAHM COc1cccc(C=NNc2[n-]c(=O)nnc2C)c1OCc1ccc(Cl)c(Cl)c1 ZINC000006143388 568845650 /nfs/dbraw/zinc/84/56/50/568845650.db2.gz XMOLHQMCCBCXPF-LSFURLLWSA-N -1 3 434.283 3.814 50 30 IHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1cccc(Cl)c1Cl ZINC000018200338 569287930 /nfs/dbraw/zinc/28/79/30/569287930.db2.gz BPVNKCUTJWIAMG-VFZGTOFNSA-N -1 3 444.274 3.921 50 30 IHEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc(F)c1 ZINC000020309223 569359658 /nfs/dbraw/zinc/35/96/58/569359658.db2.gz UXCNGXUHCCEOPX-IBGZPJMESA-N -1 3 432.879 3.715 50 30 IHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309689 569359911 /nfs/dbraw/zinc/35/99/11/569359911.db2.gz OWSGWCJFPJTAMQ-HXUWFJFHSA-N -1 3 444.915 3.584 50 30 IHEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000002701503 569417421 /nfs/dbraw/zinc/41/74/21/569417421.db2.gz AJPAGXAXCZPQKE-HXUWFJFHSA-N -1 3 443.503 3.843 50 30 IHEAHM Cc1c(C#N)c([N-]C(=O)c2nn(C)c(C)c2Br)sc1C(=O)OC(C)C ZINC000002782266 569421182 /nfs/dbraw/zinc/42/11/82/569421182.db2.gz AWUFMYMCBFGHIT-UHFFFAOYSA-N -1 3 425.308 3.550 50 30 IHEAHM C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Br)ccc1[O-] ZINC000009226118 569513241 /nfs/dbraw/zinc/51/32/41/569513241.db2.gz POIXMPKVDLHKOS-UHFFFAOYSA-N -1 3 449.330 3.601 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2ccccc2[O-])C1=O ZINC000036301429 520535143 /nfs/dbraw/zinc/53/51/43/520535143.db2.gz DGZDGDXZYSXCMN-WOJGMQOQSA-N -1 3 427.478 3.953 50 30 IHEAHM COC(=O)c1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738429 522173474 /nfs/dbraw/zinc/17/34/74/522173474.db2.gz WCGWATUZAVCABZ-IIBYNOLFSA-N -1 3 446.463 3.844 50 30 IHEAHM COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308955 557007230 /nfs/dbraw/zinc/00/72/30/557007230.db2.gz SVHMBMOQQVXVOL-HXUWFJFHSA-N -1 3 444.915 3.584 50 30 IHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000102869284 557405132 /nfs/dbraw/zinc/40/51/32/557405132.db2.gz OKGXAIMMVZHVLZ-JBCNATCCSA-N -1 3 434.448 3.935 50 30 IHEAHM C[C@@H](OC(=O)c1[n-]nc(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1 ZINC000084069970 568791434 /nfs/dbraw/zinc/79/14/34/568791434.db2.gz VJNDMWQKGYBDMV-GFCCVEGCSA-N -1 3 439.269 3.895 50 30 IHEAHM C[C@@H](OC(=O)c1n[n-]c(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1 ZINC000084069970 568791435 /nfs/dbraw/zinc/79/14/35/568791435.db2.gz VJNDMWQKGYBDMV-GFCCVEGCSA-N -1 3 439.269 3.895 50 30 IHEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000006245001 568880981 /nfs/dbraw/zinc/88/09/81/568880981.db2.gz JANMYBLABDRLED-OAQYLSRUSA-N -1 3 428.444 3.960 50 30 IHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020310654 569360011 /nfs/dbraw/zinc/36/00/11/569360011.db2.gz HNFFFOARVXNNTJ-HXUWFJFHSA-N -1 3 428.916 3.966 50 30 IHEAHM C=C(C)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000031817391 569457961 /nfs/dbraw/zinc/45/79/61/569457961.db2.gz UJBHMEZMEGQNMI-QHCPKHFHSA-N -1 3 432.524 3.740 50 30 IHEAHM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)c(OC)c1OC ZINC000020590409 523419710 /nfs/dbraw/zinc/41/97/10/523419710.db2.gz CLFMYSXGZPUXSA-UNOMPAQXSA-N -1 3 425.481 3.938 50 30 IHEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055217 523968600 /nfs/dbraw/zinc/96/86/00/523968600.db2.gz IMHWUVHNQQRERU-LJQANCHMSA-N -1 3 449.931 3.848 50 30 IHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000069511660 525404818 /nfs/dbraw/zinc/40/48/18/525404818.db2.gz XWPWFDUWIHNFKH-DEOSSOPVSA-N -1 3 440.503 3.756 50 30 IHEAHM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([O-])c(Br)c1 ZINC000019804872 556917960 /nfs/dbraw/zinc/91/79/60/556917960.db2.gz GEAXELSUXLTGEK-QGZVFWFLSA-N -1 3 426.266 3.896 50 30 IHEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102609914 557361015 /nfs/dbraw/zinc/36/10/15/557361015.db2.gz ZGVIQQHVOBJJRB-JBCNATCCSA-N -1 3 446.415 3.935 50 30 IHEAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)c1 ZINC000102760042 557384298 /nfs/dbraw/zinc/38/42/98/557384298.db2.gz HKOMONGSAWTIIM-XPWALMASSA-N -1 3 425.444 3.618 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102803485 568621589 /nfs/dbraw/zinc/62/15/89/568621589.db2.gz GPDIGEPFFOOKNT-HOGKFDNTSA-N -1 3 446.459 3.734 50 30 IHEAHM Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C#N ZINC000010217195 569153227 /nfs/dbraw/zinc/15/32/27/569153227.db2.gz CYHOQERVPHQUMZ-AWEZNQCLSA-N -1 3 442.570 3.733 50 30 IHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccncc3)nc(N3CCCCCC3)n2)cc1 ZINC000252609351 569195372 /nfs/dbraw/zinc/19/53/72/569195372.db2.gz HSFSKIFLSHVZEY-UHFFFAOYSA-N -1 3 433.476 3.745 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000020309900 569359808 /nfs/dbraw/zinc/35/98/08/569359808.db2.gz AIMAHESQWNZWLS-HXUWFJFHSA-N -1 3 428.916 3.802 50 30 IHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1ccc(OC)cc1 ZINC000020310527 569360016 /nfs/dbraw/zinc/36/00/16/569360016.db2.gz KZMPXNDXMXRZCJ-JOCHJYFZSA-N -1 3 438.524 3.629 50 30 IHEAHM CCn1ncc(-c2ccnc3cc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)nn32)c1C ZINC000002798447 569422132 /nfs/dbraw/zinc/42/21/32/569422132.db2.gz QOEQHSXFYPSVKF-UHFFFAOYSA-N -1 3 431.525 3.985 50 30 IHEAHM CC(=O)N1CCc2c(C#N)c([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2C1 ZINC000009639552 569555181 /nfs/dbraw/zinc/55/51/81/569555181.db2.gz LFOJKCBRPMHNBA-UHFFFAOYSA-N -1 3 426.479 3.900 50 30 IHEAHM C=CCSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1 ZINC000009849139 569571303 /nfs/dbraw/zinc/57/13/03/569571303.db2.gz GYHMSRXWKHJQSB-UHFFFAOYSA-N -1 3 444.991 3.506 50 30 IHEAHM CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036258379 520537367 /nfs/dbraw/zinc/53/73/67/520537367.db2.gz PPXKYJXZOAYQIJ-VCHYOVAHSA-N -1 3 427.478 3.953 50 30 IHEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321659 525269668 /nfs/dbraw/zinc/26/96/68/525269668.db2.gz XGFQSSPXBYORQZ-VOJFVSQTSA-N -1 3 438.440 3.668 50 30 IHEAHM Cc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3[O-])nc(N3CCOCC3)n2)cc1 ZINC000015133351 568663785 /nfs/dbraw/zinc/66/37/85/568663785.db2.gz BHSCLEZCJBZDNA-YDZHTSKRSA-N -1 3 439.907 3.565 50 30 IHEAHM COc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc(OC)c1OC ZINC000002249842 569214849 /nfs/dbraw/zinc/21/48/49/569214849.db2.gz NNKJCFAJJYAGCW-LLVKDONJSA-N -1 3 445.566 3.897 50 30 IHEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000031818897 569458064 /nfs/dbraw/zinc/45/80/64/569458064.db2.gz DRXKLHPMDRVYDH-HSZRJFAPSA-N -1 3 432.524 3.740 50 30 IHEAHM CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000001037231 521487719 /nfs/dbraw/zinc/48/77/19/521487719.db2.gz SOZGVJSOSDKJIY-LPYMAVHISA-N -1 3 433.302 3.919 50 30 IHEAHM COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1O ZINC000012349334 522934091 /nfs/dbraw/zinc/93/40/91/522934091.db2.gz ZGICCFRYIPCTQR-BTDLBPIBSA-N -1 3 439.493 3.858 50 30 IHEAHM COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)c(OC)c1OC ZINC000037857508 523411218 /nfs/dbraw/zinc/41/12/18/523411218.db2.gz CLFMYSXGZPUXSA-XDHOZWIPSA-N -1 3 425.481 3.938 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000020606432 523567583 /nfs/dbraw/zinc/56/75/83/523567583.db2.gz PKQXUQPKSPXORB-OAQYLSRUSA-N -1 3 446.459 3.890 50 30 IHEAHM Cc1cc(S(=O)(=O)N(CCC(=O)N[O-])Cc2c(Cl)cccc2Cl)ccc1F ZINC000020665011 525393371 /nfs/dbraw/zinc/39/33/71/525393371.db2.gz RTQLXACSSYPQOI-UHFFFAOYSA-N -1 3 435.304 3.527 50 30 IHEAHM COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Br)c1[O-] ZINC000016050717 556581051 /nfs/dbraw/zinc/58/10/51/556581051.db2.gz LGMNQRXHBGQCMA-RUDMXATFSA-N -1 3 434.286 3.526 50 30 IHEAHM O=C1c2ccccc2C2=C1[C@@H](c1cccc(OCc3ccccc3)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201127 557249585 /nfs/dbraw/zinc/24/95/85/557249585.db2.gz CNQIXIFQGXTZCC-HXUWFJFHSA-N -1 3 449.466 3.807 50 30 IHEAHM CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2cccc(OC)c2[O-])C1=O ZINC000101178884 557262742 /nfs/dbraw/zinc/26/27/42/557262742.db2.gz VZEDHNJKXXERKN-MHWRWJLKSA-N -1 3 442.449 3.853 50 30 IHEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000102577881 557355175 /nfs/dbraw/zinc/35/51/75/557355175.db2.gz BEQBKTCFLJOROO-IBGZPJMESA-N -1 3 447.491 3.756 50 30 IHEAHM N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)c1 ZINC000015738987 568818714 /nfs/dbraw/zinc/81/87/14/568818714.db2.gz ZTLLDHJKPKDVQL-UHFFFAOYSA-N -1 3 425.897 3.942 50 30 IHEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000031817386 569457986 /nfs/dbraw/zinc/45/79/86/569457986.db2.gz UJBHMEZMEGQNMI-HSZRJFAPSA-N -1 3 432.524 3.740 50 30 IHEAHM COc1ccc(NC=C2C(=O)c3ccc(OC)cc3O[C@@]2([O-])C(F)(F)C(F)F)cc1 ZINC000009303372 569521002 /nfs/dbraw/zinc/52/10/02/569521002.db2.gz XJMQNJAXEFCJTE-XMUSRXTASA-N -1 3 427.350 3.864 50 30 IHEAHM C=CCN(C(=O)CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1C)c1ccccc1 ZINC000009490043 569540077 /nfs/dbraw/zinc/54/00/77/569540077.db2.gz QLRWEJJLZFVVAR-UHFFFAOYSA-N -1 3 431.521 3.729 50 30 IHEAHM C=CCN(C(=O)CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1C)c1ccccc1 ZINC000009490043 569540078 /nfs/dbraw/zinc/54/00/78/569540078.db2.gz QLRWEJJLZFVVAR-UHFFFAOYSA-N -1 3 431.521 3.729 50 30 IHEAHM C=CCc1cc(OCC)cc(CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1[O-] ZINC000040149264 519134377 /nfs/dbraw/zinc/13/43/77/519134377.db2.gz LGUFNBLSVLYIDP-UHFFFAOYSA-N -1 3 437.584 3.893 50 30 IHEAHM CCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000013551448 521110388 /nfs/dbraw/zinc/11/03/88/521110388.db2.gz ZMSXHUBTNVBIIN-YBNTXHARSA-N -1 3 428.489 3.565 50 30 IHEAHM COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1[O-] ZINC000013598146 521987827 /nfs/dbraw/zinc/98/78/27/521987827.db2.gz UJBOQTSCAQOGJW-WSDLNYQXSA-N -1 3 438.753 3.968 50 30 IHEAHM COc1cccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000013686122 526196749 /nfs/dbraw/zinc/19/67/49/526196749.db2.gz XSSKXJDHFLHRAH-KZKMUKRCSA-N -1 3 430.917 3.689 50 30 IHEAHM N#CCCN(C(=O)CN1CCC(C(=O)Nc2ccccc2[O-])CC1)c1cccc(Cl)c1 ZINC000012767179 526447937 /nfs/dbraw/zinc/44/79/37/526447937.db2.gz FAVDMQUSBVZHPR-UHFFFAOYSA-N -1 3 440.931 3.643 50 30 IHEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102609920 557360955 /nfs/dbraw/zinc/36/09/55/557360955.db2.gz ZGVIQQHVOBJJRB-MRJHHRETSA-N -1 3 446.415 3.935 50 30 IHEAHM O=C1[N-]/C(=N/N=C/c2ccc3c(c2)OCCO3)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000001452956 568818771 /nfs/dbraw/zinc/81/87/71/568818771.db2.gz ZROSCVUDXGRESW-TVSCDJBNSA-N -1 3 449.504 3.937 50 30 IHEAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000252628906 569203721 /nfs/dbraw/zinc/20/37/21/569203721.db2.gz TUNKKUGGFVCHQO-UHFFFAOYSA-N -1 3 441.495 3.757 50 30 IHEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccccc1F ZINC000020308987 569359539 /nfs/dbraw/zinc/35/95/39/569359539.db2.gz AVFPCUDRISVYNV-LJQANCHMSA-N -1 3 432.879 3.715 50 30 IHEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020308971 569359655 /nfs/dbraw/zinc/35/96/55/569359655.db2.gz YOEOLRXNRMKUKF-IBGZPJMESA-N -1 3 432.879 3.715 50 30 IHEAHM COc1ccccc1[C@H]1C(C(=O)c2cc(C)c(C)cc2[O-])=C(O)C(=O)N1CCCN(C)C ZINC000020309994 569359881 /nfs/dbraw/zinc/35/98/81/569359881.db2.gz UCAPSZZYEOFNQK-QFIPXVFZSA-N -1 3 438.524 3.548 50 30 IHEAHM COc1ccc(/C=N/OCc2nc3ccccc3c(=O)n2/N=C/c2ccccc2[O-])cc1 ZINC000003614159 569454973 /nfs/dbraw/zinc/45/49/73/569454973.db2.gz BEVSXDKCTALIMP-OAMFTAOGSA-N -1 3 428.448 3.544 50 30 IHEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009166919 569508900 /nfs/dbraw/zinc/50/89/00/569508900.db2.gz MSKJVWOADDBKPP-UHFFFAOYSA-N -1 3 430.526 3.742 50 30 IHEAHM C=CCC[C@@H](O)CN(CC=C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1 ZINC000036207166 518712104 /nfs/dbraw/zinc/71/21/04/518712104.db2.gz DSSPIYNHHBGXDN-MRXNPFEDSA-N -1 3 425.554 3.975 50 30 IHEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc1 ZINC000035993554 519044640 /nfs/dbraw/zinc/04/46/40/519044640.db2.gz UXDSFGVYXADNHH-BBTUJRGHSA-N -1 3 434.414 3.664 50 30 IHEAHM CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc(OC)cc3[O-])S2)cc1 ZINC000036257692 521123602 /nfs/dbraw/zinc/12/36/02/521123602.db2.gz SCCQLOJQCVVSER-WOJGMQOQSA-N -1 3 427.478 3.953 50 30 IHEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321660 525430096 /nfs/dbraw/zinc/43/00/96/525430096.db2.gz XGFQSSPXBYORQZ-BBATYDOGSA-N -1 3 438.440 3.668 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000013110781 525786193 /nfs/dbraw/zinc/78/61/93/525786193.db2.gz WNCVUAABIVHNGP-QFIPXVFZSA-N -1 3 446.459 3.890 50 30 IHEAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154827 527027376 /nfs/dbraw/zinc/02/73/76/527027376.db2.gz ZIFQHXQSHVDCLY-ZDUSSCGKSA-N -1 3 430.390 3.522 50 30 IHEAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154827 527027379 /nfs/dbraw/zinc/02/73/79/527027379.db2.gz ZIFQHXQSHVDCLY-ZDUSSCGKSA-N -1 3 430.390 3.522 50 30 IHEAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154827 527027386 /nfs/dbraw/zinc/02/73/86/527027386.db2.gz ZIFQHXQSHVDCLY-ZDUSSCGKSA-N -1 3 430.390 3.522 50 30 IHEAHM N#Cc1ccc(CN2CCN(Cc3nc(=O)c4cc(-c5ccccc5)sc4[n-]3)CC2)cc1 ZINC000022919242 556339063 /nfs/dbraw/zinc/33/90/63/556339063.db2.gz GQSDGUIUESILBI-UHFFFAOYSA-N -1 3 441.560 3.841 50 30 IHEAHM COP(=O)(OC)[C@@]1([N-]S(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21 ZINC000003095793 556519666 /nfs/dbraw/zinc/51/96/66/556519666.db2.gz JZKXEBRUUSJKMP-SFHVURJKSA-N -1 3 441.829 3.623 50 30 IHEAHM O=C1[N-]/C(=N/N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000015684690 556543233 /nfs/dbraw/zinc/54/32/33/556543233.db2.gz YXYBBKUWTBLQPW-SMLKNPDNSA-N -1 3 433.287 3.522 50 30 IHEAHM COc1cc(/C=N/S(=O)(=O)c2ccc(Br)cc2)cc(Br)c1[O-] ZINC000100904786 557199923 /nfs/dbraw/zinc/19/99/23/557199923.db2.gz UPVIQNLDVHYHMV-CAOOACKPSA-N -1 3 449.120 3.734 50 30 IHEAHM C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1[O-] ZINC000002853542 557323430 /nfs/dbraw/zinc/32/34/30/557323430.db2.gz HRRLFKNUFPIXBZ-UHFFFAOYSA-N -1 3 438.509 3.744 50 30 IHEAHM Cc1ccc([N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)c(CN(C)C)c1 ZINC000328594349 557338658 /nfs/dbraw/zinc/33/86/58/557338658.db2.gz FBLRJSWSSCZUOD-UHFFFAOYSA-N -1 3 426.311 3.631 50 30 IHEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3C)cc2OCC(C)(C)C1=O ZINC000009167182 569509044 /nfs/dbraw/zinc/50/90/44/569509044.db2.gz QUVYPFCJTUMSOX-UHFFFAOYSA-N -1 3 430.526 3.742 50 30 IHEAHM COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2CCC(C)C)cc(OC)c1[O-] ZINC000009575641 569547983 /nfs/dbraw/zinc/54/79/83/569547983.db2.gz BLEPLZLYJTYWAG-GZTJUZNOSA-N -1 3 431.510 3.684 50 30 IHEAHM C#CCOC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000036207621 518297304 /nfs/dbraw/zinc/29/73/04/518297304.db2.gz BMFLHZKZOFLPQN-IBGZPJMESA-N -1 3 439.581 3.510 50 30 IHEAHM C=CCC[C@H](O)CN(CC=C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1 ZINC000036207167 518722671 /nfs/dbraw/zinc/72/26/71/518722671.db2.gz DSSPIYNHHBGXDN-INIZCTEOSA-N -1 3 425.554 3.975 50 30 IHEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(C)cc2)cc1 ZINC000012291683 519045907 /nfs/dbraw/zinc/04/59/07/519045907.db2.gz UXDSFGVYXADNHH-LQWHRVPQSA-N -1 3 434.414 3.664 50 30 IHEAHM COc1cc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)cc(OC)c1OC ZINC000020573772 521965730 /nfs/dbraw/zinc/96/57/30/521965730.db2.gz BPNRYMZPCGSJCN-ZDLGFXPLSA-N -1 3 425.481 3.938 50 30 IHEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323093 522833400 /nfs/dbraw/zinc/83/34/00/522833400.db2.gz YMBHZJNKCBRMFF-GIPWTMENSA-N -1 3 438.440 3.668 50 30 IHEAHM COc1cc(C=NN2C(=S)N=NC2COc2ccccc2)cc(Br)c1[O-] ZINC000001243476 555687494 /nfs/dbraw/zinc/68/74/94/555687494.db2.gz VANNOQIAVNYVHP-DJKKODMXSA-N -1 3 435.303 3.505 50 30 IHEAHM Cc1cccc2c3nnc(N=NCc4cc(I)ccc4[O-])nc3[nH]c21 ZINC000016671794 556622116 /nfs/dbraw/zinc/62/21/16/556622116.db2.gz CMKLSJNEXVNPGC-UWVJOHFNSA-N -1 3 444.236 3.571 50 30 IHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(O)cc2)cc1OC ZINC000018197094 557248667 /nfs/dbraw/zinc/24/86/67/557248667.db2.gz SNWQMLMSNYJCKE-XOBRGWDASA-N -1 3 433.464 3.796 50 30 IHEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000102869282 557405030 /nfs/dbraw/zinc/40/50/30/557405030.db2.gz OKGXAIMMVZHVLZ-MRJHHRETSA-N -1 3 434.448 3.935 50 30 IHEAHM COc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc(OC)c1OC ZINC000002249841 569214826 /nfs/dbraw/zinc/21/48/26/569214826.db2.gz NNKJCFAJJYAGCW-NSHDSACASA-N -1 3 445.566 3.897 50 30 IHEAHM O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccnc3ccccc31)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200543 569287909 /nfs/dbraw/zinc/28/79/09/569287909.db2.gz BXXGXMAIOMLODU-HXPMCKFVSA-N -1 3 442.500 3.631 50 30 IHEAHM COc1ccc(OC)c(-c2csc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)c1 ZINC000020008375 569332233 /nfs/dbraw/zinc/33/22/33/569332233.db2.gz OOVUKNOCZUHFEQ-UHFFFAOYSA-N -1 3 438.509 3.575 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000009428153 569533496 /nfs/dbraw/zinc/53/34/96/569533496.db2.gz QTIFNOMQSVWRPI-IBGZPJMESA-N -1 3 449.375 3.875 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cccc(O)c2[O-])C1=O ZINC000036301307 520533603 /nfs/dbraw/zinc/53/36/03/520533603.db2.gz SDZQZVWOADIGBD-LICLKQGHSA-N -1 3 443.477 3.659 50 30 IHEAHM COc1ccccc1NC(=O)[C@@H]1CC(=O)[N-]/C(=N\N=C(/C)c2ccc(Cl)cc2)S1 ZINC000012469554 524618680 /nfs/dbraw/zinc/61/86/80/524618680.db2.gz HEMSFUWBFLKVIR-KZKMUKRCSA-N -1 3 430.917 3.689 50 30 IHEAHM O=C1CN(/N=C/c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)C(=O)[N-]1 ZINC000022078911 527001197 /nfs/dbraw/zinc/00/11/97/527001197.db2.gz PIMAFRQEIRPDAU-NUGSKGIGSA-N -1 3 428.279 3.791 50 30 IHEAHM COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000861432 555572637 /nfs/dbraw/zinc/57/26/37/555572637.db2.gz KEQIRXZPJAGGIQ-JLTOFOAXSA-N -1 3 447.915 3.744 50 30 biogenic IHEAHM COc1cc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O ZINC000001170659 555666511 /nfs/dbraw/zinc/66/65/11/555666511.db2.gz IZUOSGVKGSSFNV-XDQZKXAQSA-N -1 3 428.444 3.978 50 30 IHEAHM O=C1c2ccccc2C2=C1[C@H](c1cccc(OCc3ccccc3)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201129 557249576 /nfs/dbraw/zinc/24/95/76/557249576.db2.gz CNQIXIFQGXTZCC-FQEVSTJZSA-N -1 3 449.466 3.807 50 30 IHEAHM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000102502141 557338502 /nfs/dbraw/zinc/33/85/02/557338502.db2.gz XYKYAEGUPKGAPG-NHFXJNLRSA-N -1 3 438.436 3.662 50 30 IHEAHM Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001898640 562925317 /nfs/dbraw/zinc/92/53/17/562925317.db2.gz RVOOLNVVFOCGTD-FSJBWODESA-N -1 3 449.517 3.649 50 30 IHEAHM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000008926485 569292482 /nfs/dbraw/zinc/29/24/82/569292482.db2.gz PJWJMTTXEPNUIB-FQEVSTJZSA-N -1 3 438.436 3.818 50 30 IHEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc(F)cc1 ZINC000020308974 569359646 /nfs/dbraw/zinc/35/96/46/569359646.db2.gz YOEOLRXNRMKUKF-LJQANCHMSA-N -1 3 432.879 3.715 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1C ZINC000020309909 569359783 /nfs/dbraw/zinc/35/97/83/569359783.db2.gz UQRAUJLYXCCLGK-FQEVSTJZSA-N -1 3 428.916 3.802 50 30 IHEAHM N#Cc1cccc(S(=O)(=O)[N-]c2cc(-c3nnc4n3CCCCC4)c(F)cc2F)c1 ZINC000028245065 569409448 /nfs/dbraw/zinc/40/94/48/569409448.db2.gz WRXZROZWQQGARM-UHFFFAOYSA-N -1 3 429.452 3.622 50 30 IHEAHM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000245247578 569501114 /nfs/dbraw/zinc/50/11/14/569501114.db2.gz WJEDZALXCNGPBU-VSKRKVRLSA-N -1 3 440.415 3.518 50 30 IHEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171182 569509436 /nfs/dbraw/zinc/50/94/36/569509436.db2.gz WLDVIEIEIWBDEZ-UHFFFAOYSA-N -1 3 430.526 3.742 50 30 IHEAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(C#N)c3)c2)cc1 ZINC000009631471 569553752 /nfs/dbraw/zinc/55/37/52/569553752.db2.gz MOLLHKVNFYRTBQ-UHFFFAOYSA-N -1 3 437.477 3.629 50 30 IHEAHM CCN1CCN(c2ccc(/N=C/c3cc(I)ccc3[O-])cc2)CC1 ZINC000009934838 569573723 /nfs/dbraw/zinc/57/37/23/569573723.db2.gz HHHSUPLNYJAIAQ-KGENOOAVSA-N -1 3 435.309 3.889 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000020606434 523570240 /nfs/dbraw/zinc/57/02/40/523570240.db2.gz PKQXUQPKSPXORB-NRFANRHFSA-N -1 3 446.459 3.890 50 30 IHEAHM COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020308952 557007065 /nfs/dbraw/zinc/00/70/65/557007065.db2.gz SVHMBMOQQVXVOL-FQEVSTJZSA-N -1 3 444.915 3.584 50 30 IHEAHM COC(=O)[C@]([O-])(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000003666765 568753926 /nfs/dbraw/zinc/75/39/26/568753926.db2.gz ULFIQYSSCLNWRW-MRXNPFEDSA-N -1 3 443.246 3.557 50 30 IHEAHM Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001256528 568775185 /nfs/dbraw/zinc/77/51/85/568775185.db2.gz QTDDSZIPZCQXFI-RPPGKUMJSA-N -1 3 442.504 3.746 50 30 IHEAHM C=CCN1C(=O)S/C(=C\c2cc(I)c([O-])c(OCC)c2)C1=O ZINC000001115775 568833308 /nfs/dbraw/zinc/83/33/08/568833308.db2.gz MGIZEGGBMOLRPH-WQLSENKSSA-N -1 3 431.251 3.618 50 30 IHEAHM C=CCn1c(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)N(CC)CC)cc2[n-]c1=S ZINC000029166183 568864741 /nfs/dbraw/zinc/86/47/41/568864741.db2.gz DDNLMFKMKWOYME-OAQYLSRUSA-N -1 3 436.581 3.684 50 30 IHEAHM Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001790855 568907988 /nfs/dbraw/zinc/90/79/88/568907988.db2.gz RQEZPOWKYKRKGY-VULFUBBASA-N -1 3 428.496 3.817 50 30 IHEAHM C[S@@](=O)Cc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1 ZINC000253415783 569266349 /nfs/dbraw/zinc/26/63/49/569266349.db2.gz LZYKGJBVTJSDKO-AREMUKBSSA-N -1 3 436.864 3.910 50 30 IHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1 ZINC000013005946 569306094 /nfs/dbraw/zinc/30/60/94/569306094.db2.gz DCYGYYODFXHLGX-UHFFFAOYSA-N -1 3 443.529 3.718 50 30 IHEAHM C=CCN1C(=O)/C(=C\c2cc(I)c([O-])c(OCC)c2)SC1=S ZINC000009233759 569513936 /nfs/dbraw/zinc/51/39/36/569513936.db2.gz TVJJJSJKYCRVKW-XYOKQWHBSA-N -1 3 447.319 3.783 50 30 IHEAHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1 ZINC000009441840 569535414 /nfs/dbraw/zinc/53/54/14/569535414.db2.gz XRQMTRQRAMSVKH-UHFFFAOYSA-N -1 3 447.007 3.752 50 30 IHEAHM C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3CCCCC3)o2)cc1 ZINC000009640464 569555388 /nfs/dbraw/zinc/55/53/88/569555388.db2.gz LBUZWJVFJUYFJW-UHFFFAOYSA-N -1 3 430.530 3.732 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036258065 520541287 /nfs/dbraw/zinc/54/12/87/520541287.db2.gz GYDXXKBZLQWOSK-WOJGMQOQSA-N -1 3 427.478 3.953 50 30 IHEAHM CN1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)CC1 ZINC000012604890 523747664 /nfs/dbraw/zinc/74/76/64/523747664.db2.gz FZPMSVHGOFNZRG-UHFFFAOYSA-N -1 3 437.909 3.543 50 30 IHEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390305 525233186 /nfs/dbraw/zinc/23/31/86/525233186.db2.gz CUHMFPRHYAFOJY-OYHNWAKOSA-N -1 3 446.463 3.829 50 30 IHEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780342 555554724 /nfs/dbraw/zinc/55/47/24/555554724.db2.gz VULYLHMDYLBPIG-GOSISDBHSA-N -1 3 432.270 3.955 50 30 IHEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780342 555554727 /nfs/dbraw/zinc/55/47/27/555554727.db2.gz VULYLHMDYLBPIG-GOSISDBHSA-N -1 3 432.270 3.955 50 30 IHEAHM N#CC1=C([O-])NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=NC12CCCCC2 ZINC000002332634 555769600 /nfs/dbraw/zinc/76/96/00/555769600.db2.gz FGWABJMKANXOCG-QHCPKHFHSA-N -1 3 441.579 3.722 50 30 IHEAHM Cc1cc(C)nc(N=C([N-]C(=O)COc2ccccc2)NCCc2c[nH]c3ccccc23)n1 ZINC000009252748 556267295 /nfs/dbraw/zinc/26/72/95/556267295.db2.gz CACNSSXRUVRSSS-UHFFFAOYSA-N -1 3 442.523 3.781 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000015952670 556569142 /nfs/dbraw/zinc/56/91/42/556569142.db2.gz OEZWAYHNCIMUPY-JOCHJYFZSA-N -1 3 446.459 3.890 50 30 IHEAHM COc1cc([C@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000102487964 557331630 /nfs/dbraw/zinc/33/16/30/557331630.db2.gz BFDIHBPPVCXQBU-MRJHHRETSA-N -1 3 446.415 3.935 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000102596605 557357547 /nfs/dbraw/zinc/35/75/47/557357547.db2.gz NTGWHGIXQGAVCG-LFVOPCPISA-N -1 3 449.375 3.718 50 30 IHEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000103002678 557415385 /nfs/dbraw/zinc/41/53/85/557415385.db2.gz RPZFCVKTPLFZJU-YTFSRNRJSA-N -1 3 425.444 3.618 50 30 IHEAHM CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(Br)ccc2[O-])cc1 ZINC000016789664 568792798 /nfs/dbraw/zinc/79/27/98/568792798.db2.gz RQDAXBWZIGMSFN-VXLYETTFSA-N -1 3 434.319 3.678 50 30 IHEAHM CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21 ZINC000002246012 569214433 /nfs/dbraw/zinc/21/44/33/569214433.db2.gz GMGCGULDVOUAPG-MZJWZYIUSA-N -1 3 446.511 3.770 50 30 IHEAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)c1 ZINC000230034725 569418231 /nfs/dbraw/zinc/41/82/31/569418231.db2.gz HKOMONGSAWTIIM-YTFSRNRJSA-N -1 3 425.444 3.618 50 30 IHEAHM COC(=O)c1c2c(sc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)CCCCC2 ZINC000059253586 569460616 /nfs/dbraw/zinc/46/06/16/569460616.db2.gz UGUQZQBXCSDDHB-UHFFFAOYSA-N -1 3 427.526 3.552 50 30 IHEAHM C#CCOC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000036207622 518308262 /nfs/dbraw/zinc/30/82/62/518308262.db2.gz BMFLHZKZOFLPQN-LJQANCHMSA-N -1 3 439.581 3.510 50 30 IHEAHM COc1cccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000013686127 526199116 /nfs/dbraw/zinc/19/91/16/526199116.db2.gz XSSKXJDHFLHRAH-FQIOEHTJSA-N -1 3 430.917 3.689 50 30 IHEAHM N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(C/C=C/c4ccccc4)CC3)c2c1 ZINC000040283382 526474776 /nfs/dbraw/zinc/47/47/76/526474776.db2.gz MDXQGPSGDWOEOD-PTGVWUEVSA-N -1 3 430.508 3.527 50 30 IHEAHM COCc1cc(=O)[n-]c(NC(=NC(=O)c2ccc(C)cc2)Nc2cccc(Cl)c2)n1 ZINC000018096638 556683924 /nfs/dbraw/zinc/68/39/24/556683924.db2.gz UYMWVWXFJBNOCT-UHFFFAOYSA-N -1 3 425.876 3.599 50 30 IHEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001245665 568774725 /nfs/dbraw/zinc/77/47/25/568774725.db2.gz KXXCNAKGHJBTIC-SFHVURJKSA-N -1 3 429.270 3.897 50 30 IHEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001245665 568774726 /nfs/dbraw/zinc/77/47/26/568774726.db2.gz KXXCNAKGHJBTIC-SFHVURJKSA-N -1 3 429.270 3.897 50 30 IHEAHM COc1cccc(C([O-])=Cc2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)c1 ZINC000020156503 569353680 /nfs/dbraw/zinc/35/36/80/569353680.db2.gz WCMFCLBFBZJBAR-XKZIYDEJSA-N -1 3 445.450 3.895 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1C ZINC000020310066 569359822 /nfs/dbraw/zinc/35/98/22/569359822.db2.gz SRRYNPWHHIJTMI-OAQYLSRUSA-N -1 3 426.488 3.678 50 30 IHEAHM O=C(c1cccs1)C1=C([O-])C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000009424084 569532979 /nfs/dbraw/zinc/53/29/79/569532979.db2.gz FRNVARJLBZXDTF-INIZCTEOSA-N -1 3 442.320 3.642 50 30 IHEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nc3ccc(OC)cc3s2)ccc1Cl ZINC000012748263 518954799 /nfs/dbraw/zinc/95/47/99/518954799.db2.gz HGRPPAIRAIHFKJ-UHFFFAOYSA-N -1 3 437.930 3.675 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036257845 520535221 /nfs/dbraw/zinc/53/52/21/520535221.db2.gz AXGZIASPAQCIST-WOJGMQOQSA-N -1 3 427.478 3.953 50 30 IHEAHM COc1cc(/C=C\C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Br)c1[O-] ZINC000096298645 521981240 /nfs/dbraw/zinc/98/12/40/521981240.db2.gz LGMNQRXHBGQCMA-WTKPLQERSA-N -1 3 434.286 3.526 50 30 IHEAHM COc1cc(OC)c([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323094 522836222 /nfs/dbraw/zinc/83/62/22/522836222.db2.gz YMBHZJNKCBRMFF-BIBXISHDSA-N -1 3 438.440 3.668 50 30 IHEAHM COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Cl)c1[O-] ZINC000004119385 555964132 /nfs/dbraw/zinc/96/41/32/555964132.db2.gz XEAHUSFUKXXBIR-OEAKJJBVSA-N -1 3 445.955 3.666 50 30 IHEAHM Cc1cccc2c3nnc(N=NCc4cc(I)ccc4[O-])nc3[nH]c21 ZINC000008384596 556160315 /nfs/dbraw/zinc/16/03/15/556160315.db2.gz CMKLSJNEXVNPGC-UFWORHAWSA-N -1 3 444.236 3.571 50 30 IHEAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1 ZINC000017096418 556660261 /nfs/dbraw/zinc/66/02/61/556660261.db2.gz YBVGUUCQFWNNDT-LPYMAVHISA-N -1 3 429.429 3.625 50 30 IHEAHM N=C(NN=Cc1ccccc1[O-])S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000102104371 557312426 /nfs/dbraw/zinc/31/24/26/557312426.db2.gz PQUFGJUBXHHMJM-XUMUCCENSA-N -1 3 437.308 3.623 50 30 IHEAHM CCCCOC(=O)c1ccc(/N=C2\C=C(N3CCOCC3)C(=O)c3cccc([O-])c32)cc1 ZINC000002214581 569202933 /nfs/dbraw/zinc/20/29/33/569202933.db2.gz IUIMRKJHDFZSIF-LHLOQNFPSA-N -1 3 434.492 3.882 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1C ZINC000020310033 569359740 /nfs/dbraw/zinc/35/97/40/569359740.db2.gz LVDRGEDKZHMXIJ-OAQYLSRUSA-N -1 3 426.488 3.678 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1C ZINC000020310062 569359937 /nfs/dbraw/zinc/35/99/37/569359937.db2.gz SRRYNPWHHIJTMI-NRFANRHFSA-N -1 3 426.488 3.678 50 30 IHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1cccc(OC)c1 ZINC000020310560 569360090 /nfs/dbraw/zinc/36/00/90/569360090.db2.gz MKHODBFJTVSKQH-JOCHJYFZSA-N -1 3 438.524 3.629 50 30 IHEAHM C[C@@H](Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009635324 569554648 /nfs/dbraw/zinc/55/46/48/569554648.db2.gz IWMHYZQMMAMSHQ-OAHLLOKOSA-N -1 3 438.484 3.937 50 30 IHEAHM Cc1sc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c(C#N)c1C ZINC000009730382 569564455 /nfs/dbraw/zinc/56/44/55/569564455.db2.gz STPBGWYUDVACOX-UHFFFAOYSA-N -1 3 436.522 3.802 50 30 IHEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)OCc2nc(-c3cccs3)oc2C)ccc1F ZINC000040072551 518956278 /nfs/dbraw/zinc/95/62/78/518956278.db2.gz PDSUESLSHSLDPI-UHFFFAOYSA-N -1 3 436.486 3.672 50 30 IHEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390306 525400732 /nfs/dbraw/zinc/40/07/32/525400732.db2.gz CUHMFPRHYAFOJY-IVZQSRNASA-N -1 3 446.463 3.829 50 30 IHEAHM Cc1ccc(/C(=N/S(=O)(=O)c2ccc(C)cc2)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012312121 525938955 /nfs/dbraw/zinc/93/89/55/525938955.db2.gz YPBUSPXUDCSNJO-UHFFFAOYSA-N -1 3 442.562 3.726 50 30 IHEAHM CCOC(=O)C(=N[N-]c1ccccc1Cl)C(=O)CSc1nc(C)cc(C)c1C#N ZINC000020230095 557001766 /nfs/dbraw/zinc/00/17/66/557001766.db2.gz YTFIGRPGRYNVEF-BWAHOGKJSA-N -1 3 430.917 3.916 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878924 557407068 /nfs/dbraw/zinc/40/70/68/557407068.db2.gz TYALCQSCPYLKAP-HOGKFDNTSA-N -1 3 446.459 3.734 50 30 IHEAHM Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001875471 568917194 /nfs/dbraw/zinc/91/71/94/568917194.db2.gz ROYWMEWWBGZAGO-FSJBWODESA-N -1 3 449.517 3.649 50 30 IHEAHM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1[N+](=O)[O-] ZINC000008926484 569292463 /nfs/dbraw/zinc/29/24/63/569292463.db2.gz PJWJMTTXEPNUIB-HXUWFJFHSA-N -1 3 438.436 3.818 50 30 IHEAHM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)NCCc4ccccc4)cc3[nH]c2=O)cc1 ZINC000020177067 569354524 /nfs/dbraw/zinc/35/45/24/569354524.db2.gz VQTRXMYKRZPCDE-KQWNVCNZSA-N -1 3 441.487 3.799 50 30 biogenic IHEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc(F)c1 ZINC000020309225 569359622 /nfs/dbraw/zinc/35/96/22/569359622.db2.gz UXCNGXUHCCEOPX-LJQANCHMSA-N -1 3 432.879 3.715 50 30 IHEAHM COc1ccccc1[C@@H]1C(C(=O)c2cc(C)c(C)cc2[O-])=C(O)C(=O)N1CCCN(C)C ZINC000020309995 569359727 /nfs/dbraw/zinc/35/97/27/569359727.db2.gz UCAPSZZYEOFNQK-JOCHJYFZSA-N -1 3 438.524 3.548 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000020310073 569360116 /nfs/dbraw/zinc/36/01/16/569360116.db2.gz LIYVIZGLGQHEQA-OAQYLSRUSA-N -1 3 426.488 3.678 50 30 IHEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2nn(CC)cc2Br)c(C#N)c1C ZINC000002782494 569421214 /nfs/dbraw/zinc/42/12/14/569421214.db2.gz AWZRAIQUCCJMAT-UHFFFAOYSA-N -1 3 438.351 3.641 50 30 IHEAHM COc1cccc(C=NNc2[n-]c(=O)nnc2C)c1OCc1c(Cl)cccc1Cl ZINC000008927009 569487297 /nfs/dbraw/zinc/48/72/97/569487297.db2.gz HDRJTAKIKIYREJ-LSFURLLWSA-N -1 3 434.283 3.814 50 30 IHEAHM CCN1CCN(c2ccc(/N=C/c3ccc([O-])c(I)c3)cc2)CC1 ZINC000009934837 569573753 /nfs/dbraw/zinc/57/37/53/569573753.db2.gz LBYHEZOUPVIIKI-KGENOOAVSA-N -1 3 435.309 3.889 50 30 IHEAHM COc1cc(OC)c([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323091 522833057 /nfs/dbraw/zinc/83/30/57/522833057.db2.gz YMBHZJNKCBRMFF-YBTHPKLGSA-N -1 3 438.440 3.668 50 30 IHEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722532 522966269 /nfs/dbraw/zinc/96/62/69/522966269.db2.gz VTWLKJJPYVTBLU-NSPYISDASA-N -1 3 438.440 3.668 50 30 IHEAHM COc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000013552382 524591098 /nfs/dbraw/zinc/59/10/98/524591098.db2.gz KVWLISQWCUPDEW-KZKMUKRCSA-N -1 3 430.917 3.689 50 30 IHEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321662 525430409 /nfs/dbraw/zinc/43/04/09/525430409.db2.gz XGFQSSPXBYORQZ-ADLMAVQZSA-N -1 3 438.440 3.668 50 30 IHEAHM N#Cc1c([N-]C(=S)NC(=O)CCC(=O)OCCc2ccccc2)sc2c1CCCC2 ZINC000012137584 526529505 /nfs/dbraw/zinc/52/95/05/526529505.db2.gz VJZNPRDXNVKVOU-UHFFFAOYSA-N -1 3 441.578 3.878 50 30 IHEAHM O=C1[N-]/C(=N\N=C\c2ccc3c(c2)OCCO3)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192167 527043674 /nfs/dbraw/zinc/04/36/74/527043674.db2.gz ZROSCVUDXGRESW-HPMPDSITSA-N -1 3 449.504 3.937 50 30 IHEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)c(OC)c1 ZINC000001205237 555680282 /nfs/dbraw/zinc/68/02/82/555680282.db2.gz AOMXRHHDKDXTAV-SFHVURJKSA-N -1 3 432.270 3.955 50 30 IHEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)c(OC)c1 ZINC000001205237 555680283 /nfs/dbraw/zinc/68/02/83/555680283.db2.gz AOMXRHHDKDXTAV-SFHVURJKSA-N -1 3 432.270 3.955 50 30 IHEAHM [O-]c1ccc(Br)cc1C=NNc1cc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004119301 555964104 /nfs/dbraw/zinc/96/41/04/555964104.db2.gz PPYTWPWOPSVKLI-FYJGNVAPSA-N -1 3 431.338 3.591 50 30 IHEAHM COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1[O-] ZINC000002310052 556075512 /nfs/dbraw/zinc/07/55/12/556075512.db2.gz ICXLUPXTHSPICP-ODCIPOBUSA-N -1 3 434.315 3.696 50 30 IHEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000008927010 556234504 /nfs/dbraw/zinc/23/45/04/556234504.db2.gz ALQNRGIBURCXGH-LSFURLLWSA-N -1 3 434.283 3.814 50 30 IHEAHM O=C1c2ccccc2C2=C1[C@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201092 557249692 /nfs/dbraw/zinc/24/96/92/557249692.db2.gz QFOHSEUXOZFJTJ-FQEVSTJZSA-N -1 3 449.466 3.807 50 30 IHEAHM C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1[O-] ZINC000002853065 557313056 /nfs/dbraw/zinc/31/30/56/557313056.db2.gz CIFYKAGUHJRYGC-UHFFFAOYSA-N -1 3 425.470 3.784 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000102804007 557386013 /nfs/dbraw/zinc/38/60/13/557386013.db2.gz XITPQAQUCBVINP-MRJHHRETSA-N -1 3 434.448 3.935 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102803481 568621581 /nfs/dbraw/zinc/62/15/81/568621581.db2.gz GPDIGEPFFOOKNT-MOBKVPTQSA-N -1 3 446.459 3.734 50 30 IHEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102883621 568621799 /nfs/dbraw/zinc/62/17/99/568621799.db2.gz BWPBBGBQRSHPKH-JBCNATCCSA-N -1 3 434.448 3.935 50 30 IHEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1 ZINC000252627757 569203521 /nfs/dbraw/zinc/20/35/21/569203521.db2.gz SAZWCCCPOJQHKH-UHFFFAOYSA-N -1 3 448.487 3.968 50 30 IHEAHM C[S@@](=O)Cc1ccc(Cl)c([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)c1 ZINC000225464196 569302984 /nfs/dbraw/zinc/30/29/84/569302984.db2.gz QQBUQLUFJBJGPB-HSZRJFAPSA-N -1 3 447.763 3.653 50 30 IHEAHM O=C(c1cccs1)C1=C([O-])C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009424989 569533156 /nfs/dbraw/zinc/53/31/56/569533156.db2.gz FRNVARJLBZXDTF-MRXNPFEDSA-N -1 3 442.320 3.642 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000009428304 569533528 /nfs/dbraw/zinc/53/35/28/569533528.db2.gz RWWWYDYDJFSHKW-IBGZPJMESA-N -1 3 449.375 3.875 50 30 IHEAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154826 527018691 /nfs/dbraw/zinc/01/86/91/527018691.db2.gz ZIFQHXQSHVDCLY-CYBMUJFWSA-N -1 3 430.390 3.522 50 30 IHEAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154826 527018698 /nfs/dbraw/zinc/01/86/98/527018698.db2.gz ZIFQHXQSHVDCLY-CYBMUJFWSA-N -1 3 430.390 3.522 50 30 IHEAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154826 527018704 /nfs/dbraw/zinc/01/87/04/527018704.db2.gz ZIFQHXQSHVDCLY-CYBMUJFWSA-N -1 3 430.390 3.522 50 30 IHEAHM COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000861433 555572675 /nfs/dbraw/zinc/57/26/75/555572675.db2.gz KEQIRXZPJAGGIQ-VLIAUNLRSA-N -1 3 447.915 3.744 50 30 biogenic IHEAHM COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(Br)c1[O-] ZINC000001197790 555677345 /nfs/dbraw/zinc/67/73/45/555677345.db2.gz RONRAABPTZYDBC-RGVLZGJSSA-N -1 3 435.299 3.629 50 30 IHEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102883620 557408760 /nfs/dbraw/zinc/40/87/60/557408760.db2.gz BWPBBGBQRSHPKH-MRJHHRETSA-N -1 3 434.448 3.935 50 30 IHEAHM Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000002247103 569214510 /nfs/dbraw/zinc/21/45/10/569214510.db2.gz BFRJBJPALOXILD-RWPZCVJISA-N -1 3 436.475 3.685 50 30 IHEAHM COC(=O)[C@@]([O-])(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC000002775710 569420967 /nfs/dbraw/zinc/42/09/67/569420967.db2.gz FNQUQVAQINANAR-NSHDSACASA-N -1 3 427.219 3.519 50 30 IHEAHM COc1ccc([C@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000008972243 569492778 /nfs/dbraw/zinc/49/27/78/569492778.db2.gz WGXJDZBMJUHQTQ-HXUWFJFHSA-N -1 3 428.448 3.893 50 30 IHEAHM CCOC(=S)N=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000015660007 520389852 /nfs/dbraw/zinc/38/98/52/520389852.db2.gz NXRRNHRXZAQZSW-UHFFFAOYSA-N -1 3 427.345 3.907 50 30 IHEAHM COc1cc(/C=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1[O-] ZINC000013382291 522005991 /nfs/dbraw/zinc/00/59/91/522005991.db2.gz UJBOQTSCAQOGJW-UUYOSTAYSA-N -1 3 438.753 3.968 50 30 IHEAHM COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036257622 522895188 /nfs/dbraw/zinc/89/51/88/522895188.db2.gz ZWKQIIYFSZORQX-VCHYOVAHSA-N -1 3 427.478 3.871 50 30 IHEAHM Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)N[O-])cc2)ccc1F ZINC000020665122 525393692 /nfs/dbraw/zinc/39/36/92/525393692.db2.gz YUFAKZFPOYECPQ-UHFFFAOYSA-N -1 3 446.475 3.717 50 30 IHEAHM O=C(CSc1nnc(NN=Cc2c[nH]c3ccccc23)[n-]1)Nc1c(F)cccc1F ZINC000020608382 527048995 /nfs/dbraw/zinc/04/89/95/527048995.db2.gz AMWBUMFUQYKVGZ-NUGSKGIGSA-N -1 3 427.440 3.741 50 30 IHEAHM O=C(CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1)Nc1c(F)cccc1F ZINC000020608382 527049003 /nfs/dbraw/zinc/04/90/03/527049003.db2.gz AMWBUMFUQYKVGZ-NUGSKGIGSA-N -1 3 427.440 3.741 50 30 IHEAHM CN(C)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1 ZINC000032923229 556648259 /nfs/dbraw/zinc/64/82/59/556648259.db2.gz MBKSKRSWKOSLQW-HAHDFKILSA-N -1 3 447.503 3.636 50 30 IHEAHM O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccnc3ccccc31)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200549 557249127 /nfs/dbraw/zinc/24/91/27/557249127.db2.gz BXXGXMAIOMLODU-BLVKFPJESA-N -1 3 442.500 3.631 50 30 IHEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000103002683 557415496 /nfs/dbraw/zinc/41/54/96/557415496.db2.gz RPZFCVKTPLFZJU-DNVJHFABSA-N -1 3 425.444 3.618 50 30 IHEAHM C[C@H](OC(=O)c1[n-]nc(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1 ZINC000084069966 568791342 /nfs/dbraw/zinc/79/13/42/568791342.db2.gz VJNDMWQKGYBDMV-LBPRGKRZSA-N -1 3 439.269 3.895 50 30 IHEAHM C[C@H](OC(=O)c1n[n-]c(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1 ZINC000084069966 568791345 /nfs/dbraw/zinc/79/13/45/568791345.db2.gz VJNDMWQKGYBDMV-LBPRGKRZSA-N -1 3 439.269 3.895 50 30 IHEAHM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N(CC)CC)cc2[n-]c1=S ZINC000029166178 568864832 /nfs/dbraw/zinc/86/48/32/568864832.db2.gz DDNLMFKMKWOYME-NRFANRHFSA-N -1 3 436.581 3.684 50 30 IHEAHM COc1cc(Cl)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000252629699 569203849 /nfs/dbraw/zinc/20/38/49/569203849.db2.gz ULRQMMMNOIBXIR-UHFFFAOYSA-N -1 3 445.955 3.666 50 30 IHEAHM Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000002438872 569303985 /nfs/dbraw/zinc/30/39/85/569303985.db2.gz XRPXNBZIULILJP-VULFUBBASA-N -1 3 428.496 3.817 50 30 IHEAHM COc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020310016 569359845 /nfs/dbraw/zinc/35/98/45/569359845.db2.gz TZWUIZXLHLUMFL-QFIPXVFZSA-N -1 3 438.524 3.548 50 30 IHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cccc(OC)c1 ZINC000020310556 569360085 /nfs/dbraw/zinc/36/00/85/569360085.db2.gz MKHODBFJTVSKQH-QFIPXVFZSA-N -1 3 438.524 3.629 50 30 IHEAHM C=C(C)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000031818900 569458049 /nfs/dbraw/zinc/45/80/49/569458049.db2.gz DRXKLHPMDRVYDH-QHCPKHFHSA-N -1 3 432.524 3.740 50 30 IHEAHM C=C(C)Cn1c(SCC(=O)Nc2ccccc2[O-])nc2sc3c(c2c1=O)CCC3 ZINC000008704582 569470262 /nfs/dbraw/zinc/47/02/62/569470262.db2.gz PCZKZYGWVWOSIM-UHFFFAOYSA-N -1 3 427.551 3.959 50 30 IHEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OC)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171441 569509424 /nfs/dbraw/zinc/50/94/24/569509424.db2.gz FXUDXOIVXYGYBI-UHFFFAOYSA-N -1 3 430.526 3.742 50 30 IHEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000009428151 569533517 /nfs/dbraw/zinc/53/35/17/569533517.db2.gz QTIFNOMQSVWRPI-LJQANCHMSA-N -1 3 449.375 3.875 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccccc2[O-])C1=O ZINC000036301293 520535422 /nfs/dbraw/zinc/53/54/22/520535422.db2.gz HVAGHLPCNBSFQU-WOJGMQOQSA-N -1 3 427.478 3.953 50 30 IHEAHM CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036258370 520537385 /nfs/dbraw/zinc/53/73/85/520537385.db2.gz SPLIYDYUYYHJAV-VCHYOVAHSA-N -1 3 427.478 3.953 50 30 IHEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390307 525234221 /nfs/dbraw/zinc/23/42/21/525234221.db2.gz CUHMFPRHYAFOJY-NYHFZMIOSA-N -1 3 446.463 3.829 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000013110780 525786241 /nfs/dbraw/zinc/78/62/41/525786241.db2.gz WNCVUAABIVHNGP-JOCHJYFZSA-N -1 3 446.459 3.890 50 30 IHEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002896407 555860174 /nfs/dbraw/zinc/86/01/74/555860174.db2.gz VLVVVZGDGDEZFC-SFHVURJKSA-N -1 3 448.313 3.860 50 30 IHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000015952671 556569106 /nfs/dbraw/zinc/56/91/06/556569106.db2.gz OEZWAYHNCIMUPY-QFIPXVFZSA-N -1 3 446.459 3.890 50 30 IHEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000033697386 556622307 /nfs/dbraw/zinc/62/23/07/556622307.db2.gz WDGPKBANZWELSM-LJQANCHMSA-N -1 3 436.537 3.628 50 30 IHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1cccc(Cl)c1Cl ZINC000018200337 557249028 /nfs/dbraw/zinc/24/90/28/557249028.db2.gz BPVNKCUTJWIAMG-BJOHPYRUSA-N -1 3 444.274 3.921 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000102553066 557358546 /nfs/dbraw/zinc/35/85/46/557358546.db2.gz DKOUJTYWEQWMNS-MRJHHRETSA-N -1 3 446.459 3.734 50 30 IHEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102868197 557404649 /nfs/dbraw/zinc/40/46/49/557404649.db2.gz FPCNXUNSLVMWRO-NHFXJNLRSA-N -1 3 434.448 3.935 50 30 IHEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001245666 568774759 /nfs/dbraw/zinc/77/47/59/568774759.db2.gz KXXCNAKGHJBTIC-GOSISDBHSA-N -1 3 429.270 3.897 50 30 IHEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(Br)cc2)cc1 ZINC000001245666 568774760 /nfs/dbraw/zinc/77/47/60/568774760.db2.gz KXXCNAKGHJBTIC-GOSISDBHSA-N -1 3 429.270 3.897 50 30 IHEAHM CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3cccs3)S2)cc1 ZINC000027569798 569273082 /nfs/dbraw/zinc/27/30/82/569273082.db2.gz PCVLTUGZATZTLU-ICODJCHTSA-N -1 3 430.555 3.877 50 30 IHEAHM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)cc1 ZINC000020156483 569353673 /nfs/dbraw/zinc/35/36/73/569353673.db2.gz DKNAVFJDXWIQBQ-XKZIYDEJSA-N -1 3 445.450 3.895 50 30 IHEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccccc1F ZINC000020308985 569359688 /nfs/dbraw/zinc/35/96/88/569359688.db2.gz AVFPCUDRISVYNV-IBGZPJMESA-N -1 3 432.879 3.715 50 30 IHEAHM COc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020310019 569359876 /nfs/dbraw/zinc/35/98/76/569359876.db2.gz TZWUIZXLHLUMFL-JOCHJYFZSA-N -1 3 438.524 3.548 50 30 IHEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OCC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171232 569509432 /nfs/dbraw/zinc/50/94/32/569509432.db2.gz VPUKHMZSWMFCPD-UHFFFAOYSA-N -1 3 430.526 3.824 50 30 IHEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)nc1 ZINC000065063349 518938191 /nfs/dbraw/zinc/93/81/91/518938191.db2.gz ALMYLQHINANUIZ-UHFFFAOYSA-N -1 3 427.457 3.730 50 30 IHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000001123725 555639392 /nfs/dbraw/zinc/63/93/92/555639392.db2.gz ALTHFZGWMKPLDM-KRWDZBQOSA-N -1 3 443.381 3.907 50 30 biogenic,in-vitro IHEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000033697384 556622367 /nfs/dbraw/zinc/62/23/67/556622367.db2.gz WDGPKBANZWELSM-IBGZPJMESA-N -1 3 436.537 3.628 50 30 IHEAHM COc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[n-]2)cc1 ZINC000018120904 556684477 /nfs/dbraw/zinc/68/44/77/556684477.db2.gz VURAERUEFQROEA-UHFFFAOYSA-N -1 3 438.538 3.739 50 30 IHEAHM COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc([O-])cc3)C(=O)c3ccccc32)cc1 ZINC000100822369 557188577 /nfs/dbraw/zinc/18/85/77/557188577.db2.gz BQUUTNOUIXDXTN-DAFNUICNSA-N -1 3 434.473 3.771 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000102553073 557358572 /nfs/dbraw/zinc/35/85/72/557358572.db2.gz DKOUJTYWEQWMNS-JBCNATCCSA-N -1 3 446.459 3.734 50 30 IHEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102704788 557366106 /nfs/dbraw/zinc/36/61/06/557366106.db2.gz VYMFTDWYBAIULR-MRJHHRETSA-N -1 3 434.448 3.935 50 30 IHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000009242345 562968449 /nfs/dbraw/zinc/96/84/49/562968449.db2.gz HGLSHLFWZMAUEZ-OAQYLSRUSA-N -1 3 446.459 3.890 50 30 IHEAHM CCn1cc(Br)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)n1 ZINC000001002753 568649779 /nfs/dbraw/zinc/64/97/79/568649779.db2.gz JTMOQIUFOBBAGV-UHFFFAOYSA-N -1 3 438.376 3.604 50 30 IHEAHM C=CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000001826585 568915896 /nfs/dbraw/zinc/91/58/96/568915896.db2.gz YLBLZGCXPLHYJK-BOPFTXTBSA-N -1 3 441.490 3.706 50 30 IHEAHM Cc1cccc2c3nnc(N=NCc4cc(I)ccc4[O-])nc3[nH]c21 ZINC000252596779 569193289 /nfs/dbraw/zinc/19/32/89/569193289.db2.gz CMKLSJNEXVNPGC-UHFFFAOYSA-N -1 3 444.236 3.571 50 30 IHEAHM COc1ccccc1NC(=O)[C@H]1CC(=O)[N-]/C(=N\N=C(/C)c2ccc(Cl)cc2)S1 ZINC000008836239 569477994 /nfs/dbraw/zinc/47/79/94/569477994.db2.gz HEMSFUWBFLKVIR-FQIOEHTJSA-N -1 3 430.917 3.689 50 30 IHEAHM COC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccc(Br)s3)sc2C1 ZINC000009446675 569535940 /nfs/dbraw/zinc/53/59/40/569535940.db2.gz SJQGJADRYCOUCF-UHFFFAOYSA-N -1 3 426.317 3.821 50 30 IHEAHM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036257836 520535016 /nfs/dbraw/zinc/53/50/16/520535016.db2.gz GLCQPLWXDSOWOY-WOJGMQOQSA-N -1 3 427.478 3.953 50 30 IHEAHM COC(=O)c1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738418 522166962 /nfs/dbraw/zinc/16/69/62/522166962.db2.gz WCGWATUZAVCABZ-KKSFZXQISA-N -1 3 446.463 3.844 50 30 IHEAHM O=C([O-])CC1S/C(=N\N=C\c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000012376746 527636973 /nfs/dbraw/zinc/63/69/73/527636973.db2.gz TUYSAMYDJRRLGP-IIAOBIFASA-N -1 3 432.299 3.762 50 30 IHEAHM CC(=O)C(N=Nc1c(Br)cc(Br)cc1Br)=C(C)[O-] ZINC000000653424 555523779 /nfs/dbraw/zinc/52/37/79/555523779.db2.gz VCYYLYKRYQTPKX-UHFFFAOYSA-N -1 3 440.917 3.920 50 30 IHEAHM CC(=O)C(=N[N-]c1c(Br)cc(Br)cc1Br)C(C)=O ZINC000000653424 555523782 /nfs/dbraw/zinc/52/37/82/555523782.db2.gz VCYYLYKRYQTPKX-UHFFFAOYSA-N -1 3 440.917 3.920 50 30 IHEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1 ZINC000008427493 556169884 /nfs/dbraw/zinc/16/98/84/556169884.db2.gz SAZWCCCPOJQHKH-HZHRSRAPSA-N -1 3 448.487 3.968 50 30 IHEAHM Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=S)c2ccccc2[O-])cc1 ZINC000003074950 556968325 /nfs/dbraw/zinc/96/83/25/556968325.db2.gz PJPHBCKCFLBBSQ-HYARGMPZSA-N -1 3 426.519 3.768 50 30 IHEAHM C=CCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000002815565 557313751 /nfs/dbraw/zinc/31/37/51/557313751.db2.gz FPFNKSBSLPHFPM-ZROIWOOFSA-N -1 3 425.304 3.519 50 30 IHEAHM COc1cc([C@@H]2C(=C([O-])c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000102487953 557331344 /nfs/dbraw/zinc/33/13/44/557331344.db2.gz BFDIHBPPVCXQBU-JBCNATCCSA-N -1 3 446.415 3.935 50 30 IHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl ZINC000014673322 557347373 /nfs/dbraw/zinc/34/73/73/557347373.db2.gz MTWKRDVIIZBGGF-UHFFFAOYSA-N -1 3 444.322 3.986 50 30 IHEAHM Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001270820 568775665 /nfs/dbraw/zinc/77/56/65/568775665.db2.gz IVROTGMDOFKBDT-RPPGKUMJSA-N -1 3 442.504 3.746 50 30 IHEAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009635323 569554619 /nfs/dbraw/zinc/55/46/19/569554619.db2.gz IWMHYZQMMAMSHQ-HNNXBMFYSA-N -1 3 438.484 3.937 50 30 IHEAHM COc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000009762232 569566467 /nfs/dbraw/zinc/56/64/67/569566467.db2.gz KVWLISQWCUPDEW-FQIOEHTJSA-N -1 3 430.917 3.689 50 30 IHEAHM O=c1[n-]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000001123724 555639436 /nfs/dbraw/zinc/63/94/36/555639436.db2.gz ALTHFZGWMKPLDM-QGZVFWFLSA-N -1 3 443.381 3.907 50 30 biogenic,in-vitro IHEAHM COc1cc(Cl)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000008386977 556162443 /nfs/dbraw/zinc/16/24/43/556162443.db2.gz ULRQMMMNOIBXIR-OEAKJJBVSA-N -1 3 445.955 3.666 50 30 IHEAHM COc1cc(Br)cc(C=N[N-]c2nnc3c4cc(C)ccc4[nH]c3n2)c1O ZINC000015018355 556486931 /nfs/dbraw/zinc/48/69/31/556486931.db2.gz GVTYOCXAMGZWKG-DNTJNYDQSA-N -1 3 427.262 3.737 50 30 IHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000626580 556718447 /nfs/dbraw/zinc/71/84/47/556718447.db2.gz VPQRNZFGZFCEOA-QGZVFWFLSA-N -1 3 436.302 3.694 50 30 biogenic,in-vitro IHEAHM COC(=O)c1cc(/N=C/c2cc(Br)cc(OC)c2[O-])ccc1N1CCOCC1 ZINC000098086852 557122989 /nfs/dbraw/zinc/12/29/89/557122989.db2.gz PSMWUTRNJICWDD-WSDLNYQXSA-N -1 3 449.301 3.537 50 30 IHEAHM O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccnc3ccccc31)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200545 557248958 /nfs/dbraw/zinc/24/89/58/557248958.db2.gz BXXGXMAIOMLODU-CWTRNNRKSA-N -1 3 442.500 3.631 50 30 IHEAHM COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1[O-] ZINC000244659570 568915334 /nfs/dbraw/zinc/91/53/34/568915334.db2.gz HFAPFPNJQWWPFE-UHFFFAOYSA-N -1 3 432.362 3.932 50 30 IHEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000020310069 569359886 /nfs/dbraw/zinc/35/98/86/569359886.db2.gz LIYVIZGLGQHEQA-NRFANRHFSA-N -1 3 426.488 3.678 50 30 IHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309692 569359925 /nfs/dbraw/zinc/35/99/25/569359925.db2.gz OWSGWCJFPJTAMQ-FQEVSTJZSA-N -1 3 444.915 3.584 50 30 IHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020310651 569360104 /nfs/dbraw/zinc/36/01/04/569360104.db2.gz HNFFFOARVXNNTJ-FQEVSTJZSA-N -1 3 428.916 3.966 50 30 IHEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000002701504 569417472 /nfs/dbraw/zinc/41/74/72/569417472.db2.gz AJPAGXAXCZPQKE-FQEVSTJZSA-N -1 3 443.503 3.843 50 30 IHEAHM CCN(CC)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)c([O-])c1 ZINC000008815612 569476743 /nfs/dbraw/zinc/47/67/43/569476743.db2.gz YEQJIOJCOGIMBF-FSJBWODESA-N -1 3 436.451 3.893 50 30 IHEAHM