smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O)c(Br)c2)C1=O ZINC000001175971 132240432 /nfs/dbraw/zinc/24/04/32/132240432.db2.gz FDMILZGXMZGIFW-XYOKQWHBSA-N 0 2 401.216 3.130 50 10 HGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)cc1O ZINC000002307004 132252202 /nfs/dbraw/zinc/25/22/02/132252202.db2.gz VJTXSGKZAHEYIL-NTUHNPAUSA-N 0 2 403.188 3.367 50 10 HGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)ccc1Br ZINC000008771960 132333248 /nfs/dbraw/zinc/33/32/48/132333248.db2.gz BBEAWKQFFWPMKX-YRNVUSSQSA-N 0 2 420.175 3.130 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1OC ZINC000009318916 536597507 /nfs/dbraw/zinc/59/75/07/536597507.db2.gz PZXSQQJICSMPJV-RIYZIHGNSA-N 0 2 420.343 3.389 50 10 HGCALN COc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000015836044 558755871 /nfs/dbraw/zinc/75/58/71/558755871.db2.gz GMDMEXBNAVEIRW-XFXZXTDPSA-N 0 2 419.206 3.263 50 10 HGCALN COc1cc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000016195091 559078477 /nfs/dbraw/zinc/07/84/77/559078477.db2.gz FHTZFOLPNCAGRD-OIXVIMQBSA-N 0 2 424.196 3.077 50 10 HGCALN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(S(N)(=O)=O)cc1 ZINC000100423356 559135036 /nfs/dbraw/zinc/13/50/36/559135036.db2.gz TVDLDSNUNFYMNR-UYRXBGFRSA-N 0 2 416.478 3.362 50 10 HGCALN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100423356 559135038 /nfs/dbraw/zinc/13/50/38/559135038.db2.gz TVDLDSNUNFYMNR-UYRXBGFRSA-N 0 2 416.478 3.362 50 10 HGCALN CCOC(=O)c1c[nH]nc1N=C(C)C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100109693 559151681 /nfs/dbraw/zinc/15/16/81/559151681.db2.gz RTVUULPELMRUGM-GDNBJRDFSA-N 0 2 410.459 3.305 50 10 HGCALN CCOC(=O)c1c[nH]nc1N=C(C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000100109693 559151683 /nfs/dbraw/zinc/15/16/83/559151683.db2.gz RTVUULPELMRUGM-GDNBJRDFSA-N 0 2 410.459 3.305 50 10 HGCALN COc1ccc(C=C2SC(=S)N(c3cc(O)n(-c4ccccc4)c3O)C2=O)cc1 ZINC000102801930 569041712 /nfs/dbraw/zinc/04/17/12/569041712.db2.gz GLFJCAHYRICIAR-PCJMVEANSA-N 0 2 424.503 3.229 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000009165742 132228604 /nfs/dbraw/zinc/22/86/04/132228604.db2.gz WAVCZCZIHBICOQ-BOFQVRIASA-N 0 2 418.478 3.119 50 10 HGCALN CCN(CC)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000001155736 132239512 /nfs/dbraw/zinc/23/95/12/132239512.db2.gz PSLKUJPUFJBRDX-CPNJWEJPSA-N 0 2 423.469 3.216 50 10 HGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1cccnc1 ZINC000001219275 132242975 /nfs/dbraw/zinc/24/29/75/132242975.db2.gz HMXNZVXECVTUMX-UDWIEESQSA-N 0 2 400.438 3.464 50 10 HGCALN COc1ccc(OC)c(C=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c1 ZINC000002282821 132251395 /nfs/dbraw/zinc/25/13/95/132251395.db2.gz LSIGTHRZKMKYDW-XNTDXEJSSA-N 0 2 412.398 3.228 50 10 HGCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000002810582 132257926 /nfs/dbraw/zinc/25/79/26/132257926.db2.gz LFKTVMPOHPAAAD-JXMROGBWSA-N 0 2 421.634 3.475 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1C ZINC000001184268 536598228 /nfs/dbraw/zinc/59/82/28/536598228.db2.gz HWFKOVCJAHFALT-XNTDXEJSSA-N 0 2 415.243 3.433 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1C ZINC000001176759 536598456 /nfs/dbraw/zinc/59/84/56/536598456.db2.gz JNGYSFIQQPBAKS-OQLLNIDSSA-N 0 2 415.243 3.433 50 10 HGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000019824244 558291038 /nfs/dbraw/zinc/29/10/38/558291038.db2.gz CRUVVIFJNKEJLO-ATVHPVEESA-N 0 2 408.845 3.120 50 10 HGCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1C ZINC000013655983 558559101 /nfs/dbraw/zinc/55/91/01/558559101.db2.gz SQNZSJFUVRJCCH-DHDCSXOGSA-N 0 2 402.248 3.071 50 10 HGCALN COc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1O ZINC000095531939 559087225 /nfs/dbraw/zinc/08/72/25/559087225.db2.gz KDYSIWUHBUPDMJ-NTUHNPAUSA-N 0 2 417.761 3.469 50 10 HGCALN O=C1C[C@@H](c2ccco2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221287 568705122 /nfs/dbraw/zinc/70/51/22/568705122.db2.gz IEJALJNGIFBPMB-JTQLQIEISA-N 0 2 422.345 3.316 50 10 biogenic HGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccco1)CC(=O)O2 ZINC000096221287 568705125 /nfs/dbraw/zinc/70/51/25/568705125.db2.gz IEJALJNGIFBPMB-JTQLQIEISA-N 0 2 422.345 3.316 50 10 biogenic HGCALN COc1cc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000001005562 568762378 /nfs/dbraw/zinc/76/23/78/568762378.db2.gz SOXHZDBSJMTDEC-VGOFMYFVSA-N 0 2 422.359 3.193 50 10 HGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1Cc1ccccc1F ZINC000002222842 569313311 /nfs/dbraw/zinc/31/33/11/569313311.db2.gz CHZOHIRDUPNPMW-PDGQHHTCSA-N 0 2 407.376 3.481 50 10 HGCALN COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001228830 132243217 /nfs/dbraw/zinc/24/32/17/132243217.db2.gz GRGGCAJTHAXZHH-LFIBNONCSA-N 0 2 419.393 3.470 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O ZINC000002998700 132261302 /nfs/dbraw/zinc/26/13/02/132261302.db2.gz RXDHDYWLLJTOOQ-IZZDOVSWSA-N 0 2 407.209 3.374 50 10 HGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)c1 ZINC000009310908 132338358 /nfs/dbraw/zinc/33/83/58/132338358.db2.gz ZYGNRFHQVSKPSH-RIYZIHGNSA-N 0 2 415.243 3.438 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1 ZINC000001203562 536598047 /nfs/dbraw/zinc/59/80/47/536598047.db2.gz VYGCLFDXXLEMQY-MHWRWJLKSA-N 0 2 415.243 3.433 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000004893429 536598198 /nfs/dbraw/zinc/59/81/98/536598198.db2.gz DDZVVXFCARXPSF-OQLLNIDSSA-N 0 2 401.216 3.124 50 10 HGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)ccc1Br ZINC000004704498 557584697 /nfs/dbraw/zinc/58/46/97/557584697.db2.gz BAWKKPGWYKDRNU-ZROIWOOFSA-N 0 2 401.216 3.130 50 10 HGCALN O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 ZINC000033839095 558771747 /nfs/dbraw/zinc/77/17/47/558771747.db2.gz VOCYGZAHYQXJOF-UHFFFAOYSA-N 0 2 420.377 3.060 50 10 HGCALN COC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1Cl ZINC000095471526 568626651 /nfs/dbraw/zinc/62/66/51/568626651.db2.gz QZSBQCFBQVPEJU-GDNBJRDFSA-N 0 2 413.817 3.014 50 10 HGCALN COc1ccc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000004181228 568949455 /nfs/dbraw/zinc/94/94/55/568949455.db2.gz QHCDRIIARXTOHD-WDZFZDKYSA-N 0 2 408.197 3.372 50 10 HGCALN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035640363 569047014 /nfs/dbraw/zinc/04/70/14/569047014.db2.gz NPACQAIKCDSDTI-NTUHNPAUSA-N 0 2 421.481 3.202 50 10 HGCALN COC(=O)c1ccccc1NS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000001773969 569052464 /nfs/dbraw/zinc/05/24/64/569052464.db2.gz MAFUYLANIWIOEC-UHFFFAOYSA-N 0 2 421.430 3.049 50 10 HGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)c(F)c3)C2=O)cc1 ZINC000001125727 132238219 /nfs/dbraw/zinc/23/82/19/132238219.db2.gz HQSXCKMMFCEKOC-SFQUDFHCSA-N 0 2 409.417 3.101 50 10 HGCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Br)cc2)C1=O ZINC000003189257 132263064 /nfs/dbraw/zinc/26/30/64/132263064.db2.gz KVULMKQBEHIMQQ-JLHYYAGUSA-N 0 2 401.216 3.124 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000009311307 132338506 /nfs/dbraw/zinc/33/85/06/132338506.db2.gz ZYFVPGKQNSNSOK-UYRXBGFRSA-N 0 2 416.393 3.360 50 10 HGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000009334723 132338787 /nfs/dbraw/zinc/33/87/87/132338787.db2.gz NFBQIRZWWVEEJM-ZROIWOOFSA-N 0 2 412.398 3.228 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000001211235 536598091 /nfs/dbraw/zinc/59/80/91/536598091.db2.gz YDWFEUKIXSZSOR-XNTDXEJSSA-N 0 2 415.243 3.433 50 10 HGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(OC)c1OC ZINC000013766227 558591332 /nfs/dbraw/zinc/59/13/32/558591332.db2.gz KUECVYDZDVEKMY-UVTDQMKNSA-N 0 2 400.362 3.358 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000018205246 560784306 /nfs/dbraw/zinc/78/43/06/560784306.db2.gz DMBNRBIUHRYQFY-LPGQDOADSA-N 0 2 416.437 3.056 50 10 HGCALN CCC(=O)Nc1nc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2s1 ZINC000015870019 569017134 /nfs/dbraw/zinc/01/71/34/569017134.db2.gz BVNISEABTXIRDI-UHFFFAOYSA-N 0 2 419.513 3.450 50 10 HGCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Cl ZINC000027519922 569328122 /nfs/dbraw/zinc/32/81/22/569328122.db2.gz BNSYFFCBBCNIRU-JYRVWZFOSA-N 0 2 422.622 3.472 50 10 HGCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=Cc1ccc[nH]1 ZINC000009042651 132227891 /nfs/dbraw/zinc/22/78/91/132227891.db2.gz ZOMCSULPGZDRID-WQLSENKSSA-N 0 2 407.167 3.126 50 10 HGCALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000006599820 132312039 /nfs/dbraw/zinc/31/20/39/132312039.db2.gz HQZDRNZCDYHGGL-WJDWOHSUSA-N 0 2 413.817 3.096 50 10 HGCALN COc1cc(OC)c(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c(OC)c1 ZINC000009360448 132339071 /nfs/dbraw/zinc/33/90/71/132339071.db2.gz FRYWHWALNSEUJV-KAMYIIQDSA-N 0 2 412.398 3.228 50 10 HGCALN COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000000753393 536632528 /nfs/dbraw/zinc/63/25/28/536632528.db2.gz MCSVFBMOUUJANJ-XNTDXEJSSA-N 0 2 415.243 3.433 50 10 HGCALN CCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684868 557581027 /nfs/dbraw/zinc/58/10/27/557581027.db2.gz FHRHOKRUBBUHET-LJQANCHMSA-N 0 2 411.414 3.481 50 10 HGCALN Cn1c(=O)oc2cc(S(=O)(=O)Nc3nc(-c4ccccn4)cs3)c(Cl)cc21 ZINC000009130762 557824663 /nfs/dbraw/zinc/82/46/63/557824663.db2.gz CKQIYGNTULWABN-UHFFFAOYSA-N 0 2 422.875 3.104 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000016956348 558810109 /nfs/dbraw/zinc/81/01/09/558810109.db2.gz USWMDMFBKOEGGC-XDPMZMSMSA-N 0 2 422.441 3.379 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(Br)c3)C2=O)cc1 ZINC000103255954 560840598 /nfs/dbraw/zinc/84/05/98/560840598.db2.gz ULUBIMWIUHJSDE-XNTDXEJSSA-N 0 2 400.232 3.336 50 10 HGCALN CCc1ccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000096594127 568763666 /nfs/dbraw/zinc/76/36/66/568763666.db2.gz WRTBLEWRJLQJEZ-XMHGGMMESA-N 0 2 402.454 3.029 50 10 HGCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)c1 ZINC000575443038 569028184 /nfs/dbraw/zinc/02/81/84/569028184.db2.gz QCZOVCXKOIADAF-JYRVWZFOSA-N 0 2 415.243 3.438 50 10 HGCALN COc1cccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)c1 ZINC000019361186 569420450 /nfs/dbraw/zinc/42/04/50/569420450.db2.gz YTUAMGOFABOYMX-UHFFFAOYSA-N 0 2 410.470 3.355 50 10 HGCALN COc1cccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)c1 ZINC000019361186 569420451 /nfs/dbraw/zinc/42/04/51/569420451.db2.gz YTUAMGOFABOYMX-UHFFFAOYSA-N 0 2 410.470 3.355 50 10 HGCALN O=C1CCCN1c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc21 ZINC000079501216 569432835 /nfs/dbraw/zinc/43/28/35/569432835.db2.gz JVVXXJOWWGPKRO-UHFFFAOYSA-N 0 2 408.892 3.272 50 10 HGCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c(OCC)c1 ZINC000001201345 132242149 /nfs/dbraw/zinc/24/21/49/132242149.db2.gz IOKJGRRHGGFUMU-LDADJPATSA-N 0 2 410.426 3.159 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1O ZINC000002810616 132257992 /nfs/dbraw/zinc/25/79/92/132257992.db2.gz KHTOOMDGBVRSPW-UXBLZVDNSA-N 0 2 407.209 3.374 50 10 HGCALN CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000004663708 132281608 /nfs/dbraw/zinc/28/16/08/132281608.db2.gz YWCUROCPEZRHNC-WJDWOHSUSA-N 0 2 414.259 3.182 50 10 HGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1O ZINC000002240567 535658311 /nfs/dbraw/zinc/65/83/11/535658311.db2.gz LNPOJQMIPPLYGN-ZSOIEALJSA-N 0 2 400.818 3.419 50 10 HGCALN COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000008693855 557800407 /nfs/dbraw/zinc/80/04/07/557800407.db2.gz NBJBGYVZDDHBBX-JOYOIKCWSA-N 0 2 423.560 3.181 50 10 HGCALN COC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000008693855 557800409 /nfs/dbraw/zinc/80/04/09/557800409.db2.gz NBJBGYVZDDHBBX-JOYOIKCWSA-N 0 2 423.560 3.181 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000016156666 558774135 /nfs/dbraw/zinc/77/41/35/558774135.db2.gz XNEPUFVOXNUGAD-FDIDWWNZSA-N 0 2 422.441 3.379 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=CN3c4ccc(F)cc4CC[C@H]3C)C2=O)c1 ZINC000096237517 568708708 /nfs/dbraw/zinc/70/87/08/568708708.db2.gz VDMOFCFXNZTUFD-FDIDITGRSA-N 0 2 409.417 3.142 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1 ZINC000009318975 132232521 /nfs/dbraw/zinc/23/25/21/132232521.db2.gz TZCSKTPYABFPMU-NVNXTCNLSA-N 0 2 412.398 3.228 50 10 HGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(OC)cc(OC)cc3OC)C2=O)cc1 ZINC000001305261 132243850 /nfs/dbraw/zinc/24/38/50/132243850.db2.gz PRMNWWHVGQVFBL-LFIBNONCSA-N 0 2 412.398 3.228 50 10 HGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000002307272 132252129 /nfs/dbraw/zinc/25/21/29/132252129.db2.gz XKAFAMMKMXHBFV-UYRXBGFRSA-N 0 2 414.421 3.377 50 10 HGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)c(C)c1 ZINC000002442361 132254817 /nfs/dbraw/zinc/25/48/17/132254817.db2.gz VJKMHAOQNYKZQV-XSFVSMFZSA-N 0 2 419.481 3.319 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)cc3)C2=O)c1 ZINC000004602356 132280131 /nfs/dbraw/zinc/28/01/31/132280131.db2.gz JRDQNYOGLNYFGR-DHDCSXOGSA-N 0 2 401.216 3.124 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1O ZINC000005186511 132303686 /nfs/dbraw/zinc/30/36/86/132303686.db2.gz RHACDXVBUOEVGD-VGOFMYFVSA-N 0 2 400.818 3.337 50 10 HGCALN COC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1Cl ZINC000005602878 132307051 /nfs/dbraw/zinc/30/70/51/132307051.db2.gz FHZOJCOPTVJWGH-GDNBJRDFSA-N 0 2 413.817 3.014 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1 ZINC000006302555 132310196 /nfs/dbraw/zinc/31/01/96/132310196.db2.gz URMOHGOARNUVOR-LCYFTJDESA-N 0 2 400.778 3.135 50 10 HGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3c(C)[nH]c4ccccc43)C2=O)c1 ZINC000009332861 132338804 /nfs/dbraw/zinc/33/88/04/132338804.db2.gz IEHGJDCVUQOWNE-WJDWOHSUSA-N 0 2 405.410 3.160 50 10 HGCALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)cc1 ZINC000001174055 536729302 /nfs/dbraw/zinc/72/93/02/536729302.db2.gz WSDYQXIQXKTNMP-CPNJWEJPSA-N 0 2 400.390 3.293 50 10 HGCALN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000001219137 536982271 /nfs/dbraw/zinc/98/22/71/536982271.db2.gz XTLZYUWOMOXLTI-XYOKQWHBSA-N 0 2 416.817 3.032 50 10 HGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008429927 557788149 /nfs/dbraw/zinc/78/81/49/557788149.db2.gz KNWSYLFSWRBILW-WQLSENKSSA-N 0 2 421.196 3.480 50 10 HGCALN CCOc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)sc2c1 ZINC000214325520 560886636 /nfs/dbraw/zinc/88/66/36/560886636.db2.gz VXYHMURZWRTPPX-SDNWHVSQSA-N 0 2 408.439 3.274 50 10 HGCALN CCc1ccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000211063880 568774614 /nfs/dbraw/zinc/77/46/14/568774614.db2.gz WRTBLEWRJLQJEZ-RGEXLXHISA-N 0 2 402.454 3.029 50 10 HGCALN Cc1nnc2ccc(N3N=C(C)C(=CNc4ccc(Cl)cc4Cl)C3=O)nn12 ZINC000036364989 569152617 /nfs/dbraw/zinc/15/26/17/569152617.db2.gz CXPZGVVKVADSAG-XYOKQWHBSA-N 0 2 402.245 3.458 50 10 HGCALN COCC[N@H+](Cc1c(O)ccc2ccc(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731505 569212349 /nfs/dbraw/zinc/21/23/49/569212349.db2.gz AFEKFINJFJAMSQ-AZUAARDMSA-N 0 2 400.519 3.212 50 10 biogenic HGCALN COCC[NH+](Cc1c(O)ccc2ccc(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524731505 569212350 /nfs/dbraw/zinc/21/23/50/569212350.db2.gz AFEKFINJFJAMSQ-AZUAARDMSA-N 0 2 400.519 3.212 50 10 biogenic HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001195080 132241415 /nfs/dbraw/zinc/24/14/15/132241415.db2.gz FQOVCJHQSWBYOK-RIYZIHGNSA-N 0 2 411.370 3.427 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1Br ZINC000000845439 523417359 /nfs/dbraw/zinc/41/73/59/523417359.db2.gz IKGKTOMPGISCRF-UKTHLTGXSA-N 0 2 415.243 3.433 50 10 HGCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1I ZINC000032109766 527081779 /nfs/dbraw/zinc/08/17/79/527081779.db2.gz VICRICGSXXZHJU-LCYFTJDESA-N 0 2 424.625 3.406 50 10 HGCALN CCCC[C@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000006657004 535012058 /nfs/dbraw/zinc/01/20/58/535012058.db2.gz HMOONHOADOQKQX-STZPCZCHSA-N 0 2 401.507 3.366 50 10 HGCALN COc1ccc(C=C2SC(=S)N(c3cc(O)n(-c4ccccc4)c3O)C2=O)cc1 ZINC000002711411 557745199 /nfs/dbraw/zinc/74/51/99/557745199.db2.gz GLFJCAHYRICIAR-FEEIMYBTSA-N 0 2 424.503 3.229 50 10 HGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1 ZINC000016993766 558811191 /nfs/dbraw/zinc/81/11/91/558811191.db2.gz OGOYKBIANQQJTM-YRNVUSSQSA-N 0 2 406.148 3.457 50 10 HGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc(OC)c1O ZINC000013774121 558868213 /nfs/dbraw/zinc/86/82/13/558868213.db2.gz SMGRDNSCUACZIW-NVNXTCNLSA-N 0 2 410.426 3.001 50 10 HGCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100257871 559190346 /nfs/dbraw/zinc/19/03/46/559190346.db2.gz WSSZSFBJFPMOGL-LDADJPATSA-N 0 2 418.906 3.309 50 10 HGCALN Cc1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])cc1C ZINC000103807749 560844469 /nfs/dbraw/zinc/84/44/69/560844469.db2.gz GBUNUWNJZFJVHR-NTEUORMPSA-N 0 2 414.805 3.444 50 10 HGCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1OC ZINC000020358045 568600467 /nfs/dbraw/zinc/60/04/67/568600467.db2.gz HNVYDWNRFCZXMU-UHFFFAOYSA-N 0 2 411.454 3.323 50 10 biogenic HGCALN COc1ccc(N2CC[NH+](Cc3cc(=O)oc4cc([O-])c(Cl)cc34)CC2)cc1 ZINC000054105955 569057629 /nfs/dbraw/zinc/05/76/29/569057629.db2.gz FIBZYEZDWUYPCZ-UHFFFAOYSA-N 0 2 400.862 3.483 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(OC)c(Cl)c3)C2=O)cc1 ZINC000017198391 569276659 /nfs/dbraw/zinc/27/66/59/569276659.db2.gz NIHKLCXMNKGCOQ-RVDMUPIBSA-N 0 2 415.833 3.326 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC ZINC000009332240 132232717 /nfs/dbraw/zinc/23/27/17/132232717.db2.gz NUQZODSKJUEHMI-RIYZIHGNSA-N 0 2 416.817 3.032 50 10 HGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3c(C)[nH]c4ccccc43)C2=O)c1 ZINC000002280038 132251350 /nfs/dbraw/zinc/25/13/50/132251350.db2.gz IEHGJDCVUQOWNE-LFIBNONCSA-N 0 2 405.410 3.160 50 10 HGCALN COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000004703297 132283881 /nfs/dbraw/zinc/28/38/81/132283881.db2.gz YXNIDPZRRAGWBX-XSFVSMFZSA-N 0 2 401.422 3.461 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cn(C(C)=O)c4ccccc34)C2=O)cc1 ZINC000000904397 521039400 /nfs/dbraw/zinc/03/94/00/521039400.db2.gz ATQJCGYYECPQPD-XDHOZWIPSA-N 0 2 417.421 3.367 50 10 HGCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(C(=O)OC)cc1 ZINC000009304357 557835500 /nfs/dbraw/zinc/83/55/00/557835500.db2.gz NSXLZDGQXTVHIT-ZHZULCJRSA-N 0 2 407.426 3.125 50 10 HGCALN COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O ZINC000016115976 558772634 /nfs/dbraw/zinc/77/26/34/558772634.db2.gz BYHMUTLNQCNBLY-QPEQYQDCSA-N 0 2 423.650 3.278 50 10 HGCALN Cc1ccc(-c2csc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)n2)cc1 ZINC000011615513 559114562 /nfs/dbraw/zinc/11/45/62/559114562.db2.gz YFDZROLBKRSYNM-UHFFFAOYSA-N 0 2 414.512 3.110 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1O ZINC000016156587 560859863 /nfs/dbraw/zinc/85/98/63/560859863.db2.gz YSXOHHRIZZWREZ-WUXMJOGZSA-N 0 2 417.761 3.469 50 10 HGCALN Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)c([N+](=O)[O-])c4)S3)CC2)c1 ZINC000036209051 569109996 /nfs/dbraw/zinc/10/99/96/569109996.db2.gz VPMBNCHJGHTGRG-CPNJWEJPSA-N 0 2 424.482 3.401 50 10 HGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000008970969 571197187 /nfs/dbraw/zinc/19/71/87/571197187.db2.gz ZYKGYMJLWTVNBJ-VOGRQWBCSA-N 0 2 409.421 3.260 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000008974734 571197554 /nfs/dbraw/zinc/19/75/54/571197554.db2.gz HGRYZDAVDKAXEH-YWXUCKCNSA-N 0 2 405.458 3.429 50 10 HGCALN CCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684867 557580988 /nfs/dbraw/zinc/58/09/88/557580988.db2.gz FHRHOKRUBBUHET-IBGZPJMESA-N 0 2 411.414 3.481 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNC34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000020790512 558413791 /nfs/dbraw/zinc/41/37/91/558413791.db2.gz AGKUAKQFARRGKY-UYRXBGFRSA-N 0 2 409.486 3.110 50 10 HGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1Cc1ccc(F)cc1 ZINC000013660053 558851519 /nfs/dbraw/zinc/85/15/19/558851519.db2.gz VBISVHVJDSZPSP-UNOMPAQXSA-N 0 2 407.376 3.481 50 10 HGCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccncc2)CC(=O)O1 ZINC000096114167 568693823 /nfs/dbraw/zinc/69/38/23/568693823.db2.gz CIKNPMUSQDPKAK-CYBMUJFWSA-N 0 2 417.373 3.413 50 10 biogenic HGCALN CCC(=O)Nc1nc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000015863379 569016083 /nfs/dbraw/zinc/01/60/83/569016083.db2.gz RSWWTMITHOBSFB-UHFFFAOYSA-N 0 2 419.513 3.450 50 10 HGCALN CC(=O)Nc1nc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2s1 ZINC000015870097 569017174 /nfs/dbraw/zinc/01/71/74/569017174.db2.gz LDWXFDVTCANWMR-UHFFFAOYSA-N 0 2 405.486 3.060 50 10 HGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000006885952 569169489 /nfs/dbraw/zinc/16/94/89/569169489.db2.gz XRVQGWOFWSOEHJ-ATVHPVEESA-N 0 2 408.845 3.120 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1O ZINC000001177565 132240390 /nfs/dbraw/zinc/24/03/90/132240390.db2.gz XXCIIABNRRBIQK-NTUHNPAUSA-N 0 2 400.818 3.337 50 10 HGCALN COc1cc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000001192650 132241434 /nfs/dbraw/zinc/24/14/34/132241434.db2.gz XRPJCUSVAHJIOV-GDNBJRDFSA-N 0 2 416.817 3.032 50 10 HGCALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001199371 132241889 /nfs/dbraw/zinc/24/18/89/132241889.db2.gz LRTOUMFQWFPFQC-MHWRWJLKSA-N 0 2 424.409 3.062 50 10 HGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)ccc1Br ZINC000001210730 132242561 /nfs/dbraw/zinc/24/25/61/132242561.db2.gz MFXOZCRPOHZSAF-UKTHLTGXSA-N 0 2 418.247 3.083 50 10 HGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(OC)c1OC ZINC000002287598 132251584 /nfs/dbraw/zinc/25/15/84/132251584.db2.gz HZSBWLJFKXDRGQ-ZRDIBKRKSA-N 0 2 400.362 3.358 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)s3)C2=O)c1 ZINC000004460096 132277329 /nfs/dbraw/zinc/27/73/29/132277329.db2.gz RNPLTGWAPZKTKS-WQLSENKSSA-N 0 2 407.245 3.186 50 10 HGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Cl)c(O)c(OC)c2)C1=O ZINC000004724291 132285873 /nfs/dbraw/zinc/28/58/73/132285873.db2.gz VVVUWUWTDQYKMW-JYRVWZFOSA-N 0 2 400.818 3.283 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3nnc(-c4ccccc4)s3)C2=O)c1 ZINC000004838022 132289974 /nfs/dbraw/zinc/28/99/74/132289974.db2.gz HJMVNUJREXMLEM-PTNGSMBKSA-N 0 2 405.439 3.092 50 10 HGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC ZINC000013773799 558592130 /nfs/dbraw/zinc/59/21/30/558592130.db2.gz NUQZODSKJUEHMI-ZSOIEALJSA-N 0 2 416.817 3.032 50 10 HGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c(OC)c1 ZINC000017029385 558812399 /nfs/dbraw/zinc/81/23/99/558812399.db2.gz BHBBKBBRGQLYES-DHDCSXOGSA-N 0 2 412.398 3.228 50 10 HGCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(OC)ccc1OC ZINC000004999623 559226242 /nfs/dbraw/zinc/22/62/42/559226242.db2.gz DGMXNJFZOPONBY-STZFKDTASA-N 0 2 409.442 3.356 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000102933567 560835746 /nfs/dbraw/zinc/83/57/46/560835746.db2.gz WAVCZCZIHBICOQ-YPOUMIDOSA-N 0 2 418.478 3.119 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000015769744 560856111 /nfs/dbraw/zinc/85/61/11/560856111.db2.gz YUCGLPIRWPWFNJ-VGOFMYFVSA-N 0 2 411.370 3.433 50 10 HGCALN CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCOCC2)c1[O-] ZINC000020789855 568643842 /nfs/dbraw/zinc/64/38/42/568643842.db2.gz DSYQEYPVKFDJDP-UHFFFAOYSA-N 0 2 405.454 3.437 50 10 HGCALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000006242363 569034570 /nfs/dbraw/zinc/03/45/70/569034570.db2.gz RTSIMANDKHVQJR-LDADJPATSA-N 0 2 407.426 3.059 50 10 HGCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)c(F)c3)C2=O)c1 ZINC000001135147 132238569 /nfs/dbraw/zinc/23/85/69/132238569.db2.gz WOBHCNIZBSCLAA-LDADJPATSA-N 0 2 423.444 3.491 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001207423 132242331 /nfs/dbraw/zinc/24/23/31/132242331.db2.gz RTDNNQZWEXCNES-RIYZIHGNSA-N 0 2 411.370 3.427 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3Br)C2=O)c1 ZINC000006860660 132319305 /nfs/dbraw/zinc/31/93/05/132319305.db2.gz OKPAMVIGXJBYJV-RAXLEYEMSA-N 0 2 400.232 3.336 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc(OC)c1O ZINC000009332871 132338748 /nfs/dbraw/zinc/33/87/48/132338748.db2.gz SMGRDNSCUACZIW-OVCLIPMQSA-N 0 2 410.426 3.001 50 10 HGCALN N=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356246 558357315 /nfs/dbraw/zinc/35/73/15/558357315.db2.gz DHNAPKMJRLFRCI-AHGASWNPSA-N 0 2 410.286 3.371 50 10 HGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000109626540 568429679 /nfs/dbraw/zinc/42/96/79/568429679.db2.gz XRVQGWOFWSOEHJ-SFQUDFHCSA-N 0 2 408.845 3.120 50 10 HGCALN CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl ZINC000000693332 132231036 /nfs/dbraw/zinc/23/10/36/132231036.db2.gz LFARTDMPRJJSBH-QPEQYQDCSA-N 0 2 414.801 3.134 50 10 HGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccc(F)cc1 ZINC000001095368 132237098 /nfs/dbraw/zinc/23/70/98/132237098.db2.gz UWPWFGVSVAMTRL-LICLKQGHSA-N 0 2 419.368 3.012 50 10 HGCALN CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000000874088 523305466 /nfs/dbraw/zinc/30/54/66/523305466.db2.gz BGZFVKMJVRHRBC-SXGWCWSVSA-N 0 2 403.394 3.056 50 10 HGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Cl)c1O ZINC000015837529 558756215 /nfs/dbraw/zinc/75/62/15/558756215.db2.gz UYEMZLBFEYSANV-XFFZJAGNSA-N 0 2 404.781 3.250 50 10 HGCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000004771048 559057349 /nfs/dbraw/zinc/05/73/49/559057349.db2.gz WJRWAXAVSKIVCC-MLPAPPSSSA-N 0 2 404.300 3.101 50 10 HGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C1=O ZINC000020391472 568604019 /nfs/dbraw/zinc/60/40/19/568604019.db2.gz CIYJBNZKEXNPPH-FCUDFIOSSA-N 0 2 405.458 3.429 50 10 HGCALN COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001192647 568823058 /nfs/dbraw/zinc/82/30/58/568823058.db2.gz AVMUPKVMGMDAJC-ZSOIEALJSA-N 0 2 416.817 3.032 50 10 HGCALN CC(=O)Nc1nc2c(cc(NS(=O)(=O)c3cccc4nsnc43)cc2C)s1 ZINC000015863383 569016116 /nfs/dbraw/zinc/01/61/16/569016116.db2.gz JOUNTKZRFPSYGU-UHFFFAOYSA-N 0 2 419.513 3.369 50 10 HGCALN O=C([O-])[C@@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc(C(=O)COc2ccccc2)c1O ZINC000004026907 569060801 /nfs/dbraw/zinc/06/08/01/569060801.db2.gz XBIJTXYSKHNOQK-HXUWFJFHSA-N 0 2 421.449 3.145 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O ZINC000001201117 132241843 /nfs/dbraw/zinc/24/18/43/132241843.db2.gz WCNUHXQPAMYCJM-CXUHLZMHSA-N 0 2 410.426 3.199 50 10 HGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)n1C ZINC000004754899 132287662 /nfs/dbraw/zinc/28/76/62/132287662.db2.gz HMMFTAGOEZZTCH-DHDCSXOGSA-N 0 2 416.275 3.379 50 10 HGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccccn1 ZINC000009265371 132337973 /nfs/dbraw/zinc/33/79/73/132337973.db2.gz AEKQKRLSYSONLQ-AQTBWJFISA-N 0 2 400.438 3.464 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)c1 ZINC000001203658 536597814 /nfs/dbraw/zinc/59/78/14/536597814.db2.gz KYCATNCMRCKFHQ-CXUHLZMHSA-N 0 2 415.243 3.433 50 10 HGCALN Cc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000013576563 558543570 /nfs/dbraw/zinc/54/35/70/558543570.db2.gz AKWMPYUACDSPOF-ZSOIEALJSA-N 0 2 402.204 3.127 50 10 HGCALN CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br ZINC000014010688 558613258 /nfs/dbraw/zinc/61/32/58/558613258.db2.gz YJGQGDLOHGXPNH-UVTDQMKNSA-N 0 2 414.259 3.182 50 10 HGCALN COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000014010799 558613320 /nfs/dbraw/zinc/61/33/20/558613320.db2.gz MVOWYCJJMZCYSG-UVTDQMKNSA-N 0 2 401.216 3.124 50 10 HGCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl ZINC000017166985 558824511 /nfs/dbraw/zinc/82/45/11/558824511.db2.gz LFARTDMPRJJSBH-NTUHNPAUSA-N 0 2 414.801 3.134 50 10 HGCALN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1 ZINC000011857456 559262420 /nfs/dbraw/zinc/26/24/20/559262420.db2.gz DCJRKRSPOHRJIQ-UHFFFAOYSA-N 0 2 401.469 3.250 50 10 HGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(Br)cn1 ZINC000017281755 560705578 /nfs/dbraw/zinc/70/55/78/560705578.db2.gz FTUCKSITLSRTJP-WQLSENKSSA-N 0 2 421.638 3.076 50 10 HGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNN2CCCC[C@@H]2c2cccnc2)C1=O ZINC000020391469 568604043 /nfs/dbraw/zinc/60/40/43/568604043.db2.gz CIYJBNZKEXNPPH-RBAUTDOXSA-N 0 2 405.458 3.429 50 10 HGCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1OC ZINC000020410369 568605187 /nfs/dbraw/zinc/60/51/87/568605187.db2.gz ZWFNWOXAYYWPMF-UHFFFAOYSA-N 0 2 424.497 3.239 50 10 biogenic HGCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1OC ZINC000020410369 568605190 /nfs/dbraw/zinc/60/51/90/568605190.db2.gz ZWFNWOXAYYWPMF-UHFFFAOYSA-N 0 2 424.497 3.239 50 10 biogenic HGCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2cccnc2)CC(=O)O1 ZINC000096114552 568694366 /nfs/dbraw/zinc/69/43/66/568694366.db2.gz AWCSCIFTABHQHU-CYBMUJFWSA-N 0 2 417.373 3.413 50 10 biogenic HGCALN O=C1OCc2cc(-c3ccc(/C=C4\C(=O)NN(c5ccc(F)cc5)C4=O)o3)ccc21 ZINC000002315919 569373077 /nfs/dbraw/zinc/37/30/77/569373077.db2.gz KFWRAQFSFXZXJK-VCHYOVAHSA-N 0 2 404.353 3.218 50 10 HGCALN COc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000008994346 571208170 /nfs/dbraw/zinc/20/81/70/571208170.db2.gz HETXIURXTGWMII-YWXUCKCNSA-N 0 2 421.457 3.129 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000009169849 132336866 /nfs/dbraw/zinc/33/68/66/132336866.db2.gz IQPDSBPMQLMZAL-BOFQVRIASA-N 0 2 402.410 3.383 50 10 HGCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)ccc1O ZINC000002281554 535659359 /nfs/dbraw/zinc/65/93/59/535659359.db2.gz MOWGNBISUVZTQT-NTEUORMPSA-N 0 2 412.398 3.315 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1C ZINC000001150722 536598551 /nfs/dbraw/zinc/59/85/51/536598551.db2.gz IBLLHNFYYPFTIZ-XNTDXEJSSA-N 0 2 400.818 3.332 50 10 HGCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4cccc(OC)c4)coc32)CC1 ZINC000020503701 558381324 /nfs/dbraw/zinc/38/13/24/558381324.db2.gz WYGUEBNTOGECHZ-UHFFFAOYSA-N 0 2 410.470 3.437 50 10 HGCALN Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000013566771 558541303 /nfs/dbraw/zinc/54/13/03/558541303.db2.gz AEZHUITXCOFDET-YBEGLDIGSA-N 0 2 404.879 3.014 50 10 HGCALN COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000013577250 558543840 /nfs/dbraw/zinc/54/38/40/558543840.db2.gz CUHWDVVYPFZCKT-XGICHPGQSA-N 0 2 423.650 3.278 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(Br)c3)C2=O)cc1 ZINC000015930210 558762522 /nfs/dbraw/zinc/76/25/22/558762522.db2.gz ULUBIMWIUHJSDE-GDNBJRDFSA-N 0 2 400.232 3.336 50 10 HGCALN CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c(O)c1 ZINC000016157493 558774051 /nfs/dbraw/zinc/77/40/51/558774051.db2.gz IKRVVZFMUCSRBH-DHDCSXOGSA-N 0 2 403.841 3.492 50 10 HGCALN CCCC[C@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000100164115 559167594 /nfs/dbraw/zinc/16/75/94/559167594.db2.gz HMOONHOADOQKQX-BYFYWULKSA-N 0 2 401.507 3.366 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000033417552 559167720 /nfs/dbraw/zinc/16/77/20/559167720.db2.gz OPGWHUKWAMGKGS-GEBKJHSDSA-N 0 2 416.437 3.056 50 10 HGCALN COC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1Cl ZINC000101350239 560793292 /nfs/dbraw/zinc/79/32/92/560793292.db2.gz FHZOJCOPTVJWGH-XNTDXEJSSA-N 0 2 413.817 3.014 50 10 HGCALN COc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c1O ZINC000015799682 560856185 /nfs/dbraw/zinc/85/61/85/560856185.db2.gz ICNIIGORNVGNFP-YRNVUSSQSA-N 0 2 417.374 3.120 50 10 HGCALN CCN(CC)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000095471470 568626711 /nfs/dbraw/zinc/62/67/11/568626711.db2.gz UGNVIRYUKFJQDC-RGEXLXHISA-N 0 2 420.469 3.056 50 10 HGCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccncc2)CC(=O)O1 ZINC000096114166 568694058 /nfs/dbraw/zinc/69/40/58/568694058.db2.gz CIKNPMUSQDPKAK-ZDUSSCGKSA-N 0 2 417.373 3.413 50 10 biogenic HGCALN O=C(Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1)c1ccco1 ZINC000001119833 568771174 /nfs/dbraw/zinc/77/11/74/568771174.db2.gz TWRZQCLSMNCJIY-ATVHPVEESA-N 0 2 420.352 3.304 50 10 HGCALN COc1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000019370024 569124429 /nfs/dbraw/zinc/12/44/29/569124429.db2.gz PFTPINSRVAPWOU-UHFFFAOYSA-N 0 2 410.470 3.355 50 10 HGCALN COc1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000019370024 569124431 /nfs/dbraw/zinc/12/44/31/569124431.db2.gz PFTPINSRVAPWOU-UHFFFAOYSA-N 0 2 410.470 3.355 50 10 HGCALN CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(C[NH+]2CCN(C)CC2)c1[O-] ZINC000019682122 569428381 /nfs/dbraw/zinc/42/83/81/569428381.db2.gz OHZHITNUDDGFOA-UHFFFAOYSA-N 0 2 418.497 3.352 50 10 HGCALN CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2c(CN2CC[NH+](C)CC2)c1[O-] ZINC000019682122 569428382 /nfs/dbraw/zinc/42/83/82/569428382.db2.gz OHZHITNUDDGFOA-UHFFFAOYSA-N 0 2 418.497 3.352 50 10 HGCALN CCN(CC)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000009016166 132227980 /nfs/dbraw/zinc/22/79/80/132227980.db2.gz XAUFRZIFNABNKM-HMMYKYKNSA-N 0 2 406.486 3.470 50 10 HGCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001220274 132242895 /nfs/dbraw/zinc/24/28/95/132242895.db2.gz BKPODOLNHJJRDQ-WUXMJOGZSA-N 0 2 421.634 3.475 50 10 HGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(F)cc3)C2=O)cc1 ZINC000004550448 132278364 /nfs/dbraw/zinc/27/83/64/132278364.db2.gz DIYMTSFSTRVFEO-UYRXBGFRSA-N 0 2 405.385 3.291 50 10 HGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C1=O ZINC000008968955 132334158 /nfs/dbraw/zinc/33/41/58/132334158.db2.gz CIYJBNZKEXNPPH-FLXZHSAZSA-N 0 2 405.458 3.429 50 10 HGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000009013439 132335025 /nfs/dbraw/zinc/33/50/25/132335025.db2.gz FAQNFJNBWQWYBB-XDHOZWIPSA-N 0 2 406.442 3.347 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O ZINC000001176253 557227844 /nfs/dbraw/zinc/22/78/44/557227844.db2.gz BBHWBMPTHWGEQY-GDNBJRDFSA-N 0 2 412.808 3.140 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)o3)C2=O)cc1 ZINC000004704539 557584667 /nfs/dbraw/zinc/58/46/67/557584667.db2.gz OWZXIWJSMUOSPB-JXAWBTAJSA-N 0 2 409.442 3.335 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000014011058 558613282 /nfs/dbraw/zinc/61/32/82/558613282.db2.gz PAEPGGWBQDADDM-WUXMJOGZSA-N 0 2 417.761 3.469 50 10 HGCALN COc1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000015013019 558701022 /nfs/dbraw/zinc/70/10/22/558701022.db2.gz IMKXIFUDFAVCJT-UYRXBGFRSA-N 0 2 405.385 3.291 50 10 HGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Cl)c1OC ZINC000015823311 558754661 /nfs/dbraw/zinc/75/46/61/558754661.db2.gz GQNZWDQABCHGNO-XFFZJAGNSA-N 0 2 404.781 3.163 50 10 HGCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1C(=O)OC ZINC000100423681 559199519 /nfs/dbraw/zinc/19/95/19/559199519.db2.gz LASJJVUJGXPARK-ZHZULCJRSA-N 0 2 407.426 3.125 50 10 HGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000103807742 560844428 /nfs/dbraw/zinc/84/44/28/560844428.db2.gz KNWSYLFSWRBILW-XYOKQWHBSA-N 0 2 421.196 3.480 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O ZINC000015837741 560857758 /nfs/dbraw/zinc/85/77/58/560857758.db2.gz YLDAHCGVPWIFRG-LFYBBSHMSA-N 0 2 417.761 3.469 50 10 HGCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(OC)cc4)coc32)CC1 ZINC000020393925 568603985 /nfs/dbraw/zinc/60/39/85/568603985.db2.gz QVVWKZPECLBDAN-UHFFFAOYSA-N 0 2 410.470 3.437 50 10 HGCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000015935198 569023109 /nfs/dbraw/zinc/02/31/09/569023109.db2.gz UXPDAIRBPHPGNP-WMZJFQQLSA-N 0 2 424.196 3.077 50 10 HGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000002958832 132260511 /nfs/dbraw/zinc/26/05/11/132260511.db2.gz YBDBHZRGLFIUFV-KPKJPENVSA-N 0 2 421.634 3.475 50 10 HGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000009046159 132335275 /nfs/dbraw/zinc/33/52/75/132335275.db2.gz WBFUWUXVIMDQIV-NTEUORMPSA-N 0 2 404.195 3.167 50 10 HGCALN CCN(CC)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000006511118 535475985 /nfs/dbraw/zinc/47/59/85/535475985.db2.gz DLCAAKFLITWBCM-RGEXLXHISA-N 0 2 420.469 3.056 50 10 HGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O ZINC000001200669 535658498 /nfs/dbraw/zinc/65/84/98/535658498.db2.gz UWADFGNQHMIBFB-ZSOIEALJSA-N 0 2 400.818 3.419 50 10 HGCALN COC(=O)c1cc(N=C(C)C2C(C)=NN(c3ccccc3)C2=O)cc(C(=O)OC)c1 ZINC000009306471 557835896 /nfs/dbraw/zinc/83/58/96/557835896.db2.gz KTHOIDYDGZOQNW-CPNJWEJPSA-N 0 2 407.426 3.368 50 10 HGCALN COC(=O)c1cc(N=C(C)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(C(=O)OC)c1 ZINC000009306471 557835897 /nfs/dbraw/zinc/83/58/97/557835897.db2.gz KTHOIDYDGZOQNW-CPNJWEJPSA-N 0 2 407.426 3.368 50 10 HGCALN COC(=O)c1cc(NC(C)=C2C(C)=NN(c3ccccc3)C2=O)cc(C(=O)OC)c1 ZINC000009306471 557835899 /nfs/dbraw/zinc/83/58/99/557835899.db2.gz KTHOIDYDGZOQNW-CPNJWEJPSA-N 0 2 407.426 3.368 50 10 HGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccccn1 ZINC000004739902 559043214 /nfs/dbraw/zinc/04/32/14/559043214.db2.gz AEKQKRLSYSONLQ-QGOAFFKASA-N 0 2 400.438 3.464 50 10 HGCALN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)Nc1cccnc1 ZINC000100423409 559135104 /nfs/dbraw/zinc/13/51/04/559135104.db2.gz NTENVWPETHUKKX-PDGQHHTCSA-N 0 2 407.455 3.343 50 10 HGCALN COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccnc1 ZINC000100423409 559135105 /nfs/dbraw/zinc/13/51/05/559135105.db2.gz NTENVWPETHUKKX-PDGQHHTCSA-N 0 2 407.455 3.343 50 10 HGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000004704234 560555682 /nfs/dbraw/zinc/55/56/82/560555682.db2.gz OEQTWVMRQCTMBL-LDADJPATSA-N 0 2 419.437 3.072 50 10 biogenic,in-vitro HGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000027501346 569326123 /nfs/dbraw/zinc/32/61/23/569326123.db2.gz GVXOEHBKUQSUFO-KMKOMSMNSA-N 0 2 422.180 3.092 50 10 HGCALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccnc1 ZINC000000786446 132232620 /nfs/dbraw/zinc/23/26/20/132232620.db2.gz CYOJNHOACHFSIJ-GRSHGNNSSA-N 0 2 404.401 3.295 50 10 HGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3C)C2=O)c1 ZINC000001125484 132238153 /nfs/dbraw/zinc/23/81/53/132238153.db2.gz RDLAJOJEKWYNFQ-KGENOOAVSA-N 0 2 419.481 3.115 50 10 HGCALN COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000001153763 132239323 /nfs/dbraw/zinc/23/93/23/132239323.db2.gz IMKXIFUDFAVCJT-CPNJWEJPSA-N 0 2 405.385 3.291 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)c1C ZINC000001175373 132240409 /nfs/dbraw/zinc/24/04/09/132240409.db2.gz AICNSSVLZXODAE-MDWZMJQESA-N 0 2 415.243 3.438 50 10 HGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000001175981 132240438 /nfs/dbraw/zinc/24/04/38/132240438.db2.gz MGVZOIVVTYNZMH-WUXMJOGZSA-N 0 2 421.634 3.475 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000001203278 132242145 /nfs/dbraw/zinc/24/21/45/132242145.db2.gz KBVLTKIEHZLPNA-UKTHLTGXSA-N 0 2 405.204 3.107 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1 ZINC000001207752 132242499 /nfs/dbraw/zinc/24/24/99/132242499.db2.gz JFUMORIYHDLHJB-MDWZMJQESA-N 0 2 401.216 3.130 50 10 HGCALN COc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)sc2c1 ZINC000006090321 132309184 /nfs/dbraw/zinc/30/91/84/132309184.db2.gz BJQRMTBZJPUWQN-UVTDQMKNSA-N 0 2 408.439 3.192 50 10 HGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1 ZINC000009322181 536184060 /nfs/dbraw/zinc/18/40/60/536184060.db2.gz SRLTWYJMBOIUCW-ZROIWOOFSA-N 0 2 415.243 3.384 50 10 HGCALN COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000009259179 536633611 /nfs/dbraw/zinc/63/36/11/536633611.db2.gz NWWBMGJDMVQRAP-NTEUORMPSA-N 0 2 419.206 3.263 50 10 HGCALN CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c(OCC)c1 ZINC000015722792 558749915 /nfs/dbraw/zinc/74/99/15/558749915.db2.gz IOKJGRRHGGFUMU-PDGQHHTCSA-N 0 2 410.426 3.159 50 10 HGCALN C[NH+]1CCN(Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)CC1 ZINC000019681964 558777026 /nfs/dbraw/zinc/77/70/26/558777026.db2.gz TYDMLNCOIUYTPA-UHFFFAOYSA-N 0 2 422.510 3.105 50 10 biogenic HGCALN CN1CC[NH+](Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)CC1 ZINC000019681964 558777027 /nfs/dbraw/zinc/77/70/27/558777027.db2.gz TYDMLNCOIUYTPA-UHFFFAOYSA-N 0 2 422.510 3.105 50 10 biogenic HGCALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3Br)C2=O)cc1 ZINC000017208346 560704028 /nfs/dbraw/zinc/70/40/28/560704028.db2.gz AVAFGFLTBBARQN-RAXLEYEMSA-N 0 2 416.231 3.037 50 10 HGCALN CCOc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)sc2c1 ZINC000018209983 560784403 /nfs/dbraw/zinc/78/44/03/560784403.db2.gz VXYHMURZWRTPPX-KAMYIIQDSA-N 0 2 408.439 3.274 50 10 HGCALN Cc1cc(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1O ZINC000002503798 568777547 /nfs/dbraw/zinc/77/75/47/568777547.db2.gz ADKNYRBKQZAQFK-UHFFFAOYSA-N 0 2 403.481 3.334 50 10 HGCALN CC(C)C(=O)N[C@@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004171956 568948256 /nfs/dbraw/zinc/94/82/56/568948256.db2.gz MTYJHTAENJWPFH-SFHVURJKSA-N 0 2 409.398 3.439 50 10 HGCALN Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)S2)CC1 ZINC000036213146 569112523 /nfs/dbraw/zinc/11/25/23/569112523.db2.gz DMBLRKFNZQOQOF-CPNJWEJPSA-N 0 2 424.482 3.401 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC ZINC000017027840 569272056 /nfs/dbraw/zinc/27/20/56/569272056.db2.gz YAIOSTLVRVQZIY-WQLSENKSSA-N 0 2 400.362 3.358 50 10 HGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 ZINC000008970967 571197287 /nfs/dbraw/zinc/19/72/87/571197287.db2.gz ZYKGYMJLWTVNBJ-LCJXNMAOSA-N 0 2 409.421 3.260 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c1 ZINC000008994927 571208439 /nfs/dbraw/zinc/20/84/39/571208439.db2.gz REFQSLAAQCHPOU-ZSFFSCSXSA-N 0 2 421.457 3.129 50 10 HGCALN COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000008743257 132333007 /nfs/dbraw/zinc/33/30/07/132333007.db2.gz YWQKZJSINSQMLH-LCYFTJDESA-N 0 2 412.398 3.228 50 10 HGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c(O)c1 ZINC000034235801 132792535 /nfs/dbraw/zinc/79/25/35/132792535.db2.gz CCCMYHPRPLNOQD-GHXNOFRVSA-N 0 2 403.188 3.367 50 10 HGCALN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001228837 536982298 /nfs/dbraw/zinc/98/22/98/536982298.db2.gz MVOWYCJJMZCYSG-GXDHUFHOSA-N 0 2 401.216 3.124 50 10 HGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1 ZINC000004704221 557584470 /nfs/dbraw/zinc/58/44/70/557584470.db2.gz ZXFJEOCNWLOULF-ZSOIEALJSA-N 0 2 400.818 3.283 50 10 HGCALN O=C1OCc2cc(-c3ccc(/C=C4/C(=O)NN(c5ccc(F)cc5)C4=O)o3)ccc21 ZINC000004871461 559194418 /nfs/dbraw/zinc/19/44/18/559194418.db2.gz KFWRAQFSFXZXJK-ZDLGFXPLSA-N 0 2 404.353 3.218 50 10 HGCALN CC1(C)OC(=O)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)O1 ZINC000005727787 560854683 /nfs/dbraw/zinc/85/46/83/560854683.db2.gz UQLQCHVTPSOEGB-UHFFFAOYSA-N 0 2 406.026 3.137 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=CN3c4ccc(F)cc4CC[C@@H]3C)C2=O)c1 ZINC000096237518 568708755 /nfs/dbraw/zinc/70/87/55/568708755.db2.gz VDMOFCFXNZTUFD-CYUIRQCWSA-N 0 2 409.417 3.142 50 10 HGCALN CC(C)C(=O)N[C@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004171957 568948284 /nfs/dbraw/zinc/94/82/84/568948284.db2.gz MTYJHTAENJWPFH-GOSISDBHSA-N 0 2 409.398 3.439 50 10 HGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)ccc1Br ZINC000001211801 132242538 /nfs/dbraw/zinc/24/25/38/132242538.db2.gz HKBFYKVZWOMMIC-NTEUORMPSA-N 0 2 401.216 3.130 50 10 HGCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(C(C)=O)c3ccccc23)C1=O ZINC000009166037 132336869 /nfs/dbraw/zinc/33/68/69/132336869.db2.gz UTJDHKCFAPTDPZ-SFQUDFHCSA-N 0 2 417.421 3.367 50 10 HGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)ccc1O ZINC000002236034 535658642 /nfs/dbraw/zinc/65/86/42/535658642.db2.gz WNLMFQLXFKEGMZ-JYRVWZFOSA-N 0 2 416.817 3.119 50 10 HGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000013785503 558593157 /nfs/dbraw/zinc/59/31/57/558593157.db2.gz RQZSXOKOFWKLHI-YBEGLDIGSA-N 0 2 420.352 3.481 50 10 HGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1 ZINC000100780397 559265747 /nfs/dbraw/zinc/26/57/47/559265747.db2.gz ZYAUHGFHHQGZAM-WOJGMQOQSA-N 0 2 406.442 3.149 50 10 HGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)ccc1Br ZINC000001000466 568761476 /nfs/dbraw/zinc/76/14/76/568761476.db2.gz BAWKKPGWYKDRNU-NTEUORMPSA-N 0 2 401.216 3.130 50 10 HGCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000006974468 569193028 /nfs/dbraw/zinc/19/30/28/569193028.db2.gz KIRYNGXCMRHHRL-QCDXTXTGSA-N 0 2 421.634 3.293 50 10 HGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])s3)C2=O)c1 ZINC000002290012 132251538 /nfs/dbraw/zinc/25/15/38/132251538.db2.gz XYHFPHPBHDRPSH-DHZHZOJOSA-N 0 2 403.372 3.180 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNNc3cc(Cl)ccc3Cl)C2=O)c1 ZINC000005548073 132306817 /nfs/dbraw/zinc/30/68/17/132306817.db2.gz PKLWKJOVZSNQRB-LCYFTJDESA-N 0 2 405.241 3.385 50 10 HGCALN CCCC[C@@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000006656835 535349650 /nfs/dbraw/zinc/34/96/50/535349650.db2.gz HMOONHOADOQKQX-JFPYRBRCSA-N 0 2 401.507 3.366 50 10 HGCALN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)c([N+](=O)[O-])c4)S3)CC2)cc1 ZINC000036218314 558798283 /nfs/dbraw/zinc/79/82/83/558798283.db2.gz SDVSNBQLJUVWGF-CPNJWEJPSA-N 0 2 424.482 3.401 50 10 HGCALN COc1cc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc(OC)c1O ZINC000001166228 568775706 /nfs/dbraw/zinc/77/57/06/568775706.db2.gz WBHYSTWRVBEENH-DXNYSGJVSA-N 0 2 409.225 3.178 50 10 HGCALN O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000019892927 569361630 /nfs/dbraw/zinc/36/16/30/569361630.db2.gz FFLTULRDHIPGKF-SDQBBNPISA-N 0 2 422.622 3.472 50 10 HGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000001213711 132242793 /nfs/dbraw/zinc/24/27/93/132242793.db2.gz PHZSOOWMYUHYKC-MDWZMJQESA-N 0 2 421.634 3.475 50 10 HGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 ZINC000008995413 132334647 /nfs/dbraw/zinc/33/46/47/132334647.db2.gz MTCKWCIOJAOOLD-YBEGLDIGSA-N 0 2 405.410 3.066 50 10 HGCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cccc(I)c1 ZINC000000725483 557073044 /nfs/dbraw/zinc/07/30/44/557073044.db2.gz UAPDJRFIZUXZLU-RIYZIHGNSA-N 0 2 424.625 3.406 50 10 HGCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000000842326 559287946 /nfs/dbraw/zinc/28/79/46/559287946.db2.gz PRCCJXJXZGPFRK-SDQBBNPISA-N 0 2 423.650 3.278 50 10 HGCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000211017008 568755934 /nfs/dbraw/zinc/75/59/34/568755934.db2.gz YJSXSNZFQDNJCJ-NTCAYCPXSA-N 0 2 408.845 3.120 50 10 HGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000022135483 568765033 /nfs/dbraw/zinc/76/50/33/568765033.db2.gz KJCLYBBKYDVCBI-KPKJPENVSA-N 0 2 421.634 3.475 50 10 HGCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000001205714 568823750 /nfs/dbraw/zinc/82/37/50/568823750.db2.gz FLSDTGLUUSCPAQ-SDQBBNPISA-N 0 2 423.650 3.278 50 10 HGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)c(C)n1C ZINC000001181865 132241003 /nfs/dbraw/zinc/24/10/03/132241003.db2.gz FIOXQUDJCUECLH-OQLLNIDSSA-N 0 2 416.275 3.379 50 10 HGCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Br)s2)C1=O ZINC000004460556 132277333 /nfs/dbraw/zinc/27/73/33/132277333.db2.gz KHUKKNGGCMZBPN-NTMALXAHSA-N 0 2 407.245 3.186 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OCC)c3)C2=O)cc1 ZINC000005023722 132298480 /nfs/dbraw/zinc/29/84/80/132298480.db2.gz BHHYQEFRFUEMBG-ATVHPVEESA-N 0 2 410.426 3.159 50 10 HGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1 ZINC000006897392 132319954 /nfs/dbraw/zinc/31/99/54/132319954.db2.gz ZYAUHGFHHQGZAM-WQRHYEAKSA-N 0 2 406.442 3.149 50 10 HGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1O ZINC000004704574 558912296 /nfs/dbraw/zinc/91/22/96/558912296.db2.gz TXWSWOCGUOEZDN-WUXMJOGZSA-N 0 2 407.209 3.374 50 10 HGCALN O=C(Nc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1)c1ccco1 ZINC000019079349 568752233 /nfs/dbraw/zinc/75/22/33/568752233.db2.gz GDEVKIARVIQMGL-UHFFFAOYSA-N 0 2 400.441 3.337 50 10 HGCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000096580377 568762445 /nfs/dbraw/zinc/76/24/45/568762445.db2.gz YJSXSNZFQDNJCJ-QINSGFPZSA-N 0 2 408.845 3.120 50 10 HGCALN CCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c(O)c1 ZINC000001438241 568965241 /nfs/dbraw/zinc/96/52/41/568965241.db2.gz IKRVVZFMUCSRBH-OQLLNIDSSA-N 0 2 403.841 3.492 50 10 HGCALN O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc(C(=O)COc2ccccc2)c1O ZINC000004026906 569060747 /nfs/dbraw/zinc/06/07/47/569060747.db2.gz XBIJTXYSKHNOQK-FQEVSTJZSA-N 0 2 421.449 3.145 50 10 biogenic HGCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000017028222 569272189 /nfs/dbraw/zinc/27/21/89/569272189.db2.gz QYEYNONOEONNJO-WJDWOHSUSA-N 0 2 424.409 3.387 50 10 HGCALN COc1ccc(-c2nc3ccccc3c(=O)n2NCc2cccc([N+](=O)[O-])c2O)cc1 ZINC000027532228 569367450 /nfs/dbraw/zinc/36/74/50/569367450.db2.gz FAWQVAWSVUEYEP-UHFFFAOYSA-N 0 2 418.409 3.430 50 10 HGCALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[NH+]2CCOCC2)c1[O-] ZINC000019720854 569429100 /nfs/dbraw/zinc/42/91/00/569429100.db2.gz GRHNVKMSVYIVFQ-UHFFFAOYSA-N 0 2 419.481 3.447 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)c(C)c1 ZINC000001175913 132240400 /nfs/dbraw/zinc/24/04/00/132240400.db2.gz GHNZWCFYKZLDTK-MDWZMJQESA-N 0 2 415.243 3.438 50 10 HGCALN CN(C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000001175930 132240448 /nfs/dbraw/zinc/24/04/48/132240448.db2.gz YYNTVEQXENLTEN-NBVRZTHBSA-N 0 2 418.428 3.349 50 10 HGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)cc3)C2=O)cc1 ZINC000001192479 132241361 /nfs/dbraw/zinc/24/13/61/132241361.db2.gz FOXKXNKGIUNCEB-XNTDXEJSSA-N 0 2 401.216 3.124 50 10 HGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000002208931 132249496 /nfs/dbraw/zinc/24/94/96/132249496.db2.gz XNEPUFVOXNUGAD-PCJMVEANSA-N 0 2 422.441 3.379 50 10 HGCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cccnc1 ZINC000002248759 132250422 /nfs/dbraw/zinc/25/04/22/132250422.db2.gz MMKYAUNGQPBARN-GZTJUZNOSA-N 0 2 404.401 3.295 50 10 HGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O)c(Br)c2)C1=O ZINC000015837738 132463074 /nfs/dbraw/zinc/46/30/74/132463074.db2.gz OPCFQMCPAJMISN-LCYFTJDESA-N 0 2 415.243 3.384 50 10 HGCALN CCC(=O)Nc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000005120423 535337360 /nfs/dbraw/zinc/33/73/60/535337360.db2.gz BYQJOSQBVXLIRN-FOWTUZBSSA-N 0 2 406.442 3.231 50 10 HGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1 ZINC000001180474 557230243 /nfs/dbraw/zinc/23/02/43/557230243.db2.gz MLYUCQIUKFDIHM-OQLLNIDSSA-N 0 2 401.216 3.124 50 10 HGCALN COc1ccc(C=C2SC(=S)N(c3cc(O)n(-c4ccccc4)c3O)C2=O)cc1 ZINC000012622656 558440066 /nfs/dbraw/zinc/44/00/66/558440066.db2.gz GLFJCAHYRICIAR-FDIDWWNZSA-N 0 2 424.503 3.229 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNn3c(C)cc4ccccc4c3=O)C2=O)cc1 ZINC000095471084 568626293 /nfs/dbraw/zinc/62/62/93/568626293.db2.gz GPHSDDNARAROIJ-PDGQHHTCSA-N 0 2 402.410 3.169 50 10 HGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000005976269 568833432 /nfs/dbraw/zinc/83/34/32/568833432.db2.gz XKAFAMMKMXHBFV-CPNJWEJPSA-N 0 2 414.421 3.377 50 10 HGCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CCN3CC)C1=O ZINC000002423010 132254418 /nfs/dbraw/zinc/25/44/18/132254418.db2.gz UICKWBYWZNECLN-VKAVYKQESA-N 0 2 405.454 3.339 50 10 HGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1O ZINC000001200181 535659747 /nfs/dbraw/zinc/65/97/47/535659747.db2.gz KGUSRUXHOCDKAG-ZSOIEALJSA-N 0 2 416.817 3.119 50 10 HGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(OC)c1OC ZINC000008738569 536597845 /nfs/dbraw/zinc/59/78/45/536597845.db2.gz GWTIFQMTIWSUJD-LFIBNONCSA-N 0 2 410.426 3.200 50 10 HGCALN COc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000016663378 536633191 /nfs/dbraw/zinc/63/31/91/536633191.db2.gz MCSVFBMOUUJANJ-GDNBJRDFSA-N 0 2 415.243 3.433 50 10 HGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1Br ZINC000015823239 558754726 /nfs/dbraw/zinc/75/47/26/558754726.db2.gz BFYJOMOZZFQVLG-FLIBITNWSA-N 0 2 419.206 3.263 50 10 HGCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100031374 559113462 /nfs/dbraw/zinc/11/34/62/559113462.db2.gz IQDMZUKRJXVFQP-LDADJPATSA-N 0 2 418.906 3.309 50 10 HGCALN COc1ccc(-c2csc(NS(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1 ZINC000011615620 559114748 /nfs/dbraw/zinc/11/47/48/559114748.db2.gz CDEZFFHQKHNFAT-UHFFFAOYSA-N 0 2 404.469 3.391 50 10 HGCALN CCCC[C@@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000100164111 559167495 /nfs/dbraw/zinc/16/74/95/559167495.db2.gz HMOONHOADOQKQX-VXNZKSKFSA-N 0 2 401.507 3.366 50 10 HGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000100720483 559259943 /nfs/dbraw/zinc/25/99/43/559259943.db2.gz WBFUWUXVIMDQIV-ZROIWOOFSA-N 0 2 404.195 3.167 50 10 HGCALN CCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1OC ZINC000005175582 559288553 /nfs/dbraw/zinc/28/85/53/559288553.db2.gz CGZUWYRMKGHPNZ-DHDCSXOGSA-N 0 2 400.818 3.125 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000033926080 560539860 /nfs/dbraw/zinc/53/98/60/560539860.db2.gz YUCGLPIRWPWFNJ-AUWJEWJLSA-N 0 2 411.370 3.433 50 10 HGCALN O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NCc1cc([N+](=O)[O-])ccc1O ZINC000014404004 569259835 /nfs/dbraw/zinc/25/98/35/569259835.db2.gz ZRDZZFBVRWODOP-UHFFFAOYSA-N 0 2 403.341 3.483 50 10 HGCALN COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000008994458 571208249 /nfs/dbraw/zinc/20/82/49/571208249.db2.gz SGBKBSWEXSPVOO-XYOKQWHBSA-N 0 2 400.362 3.358 50 10 HGCALN COc1cc(OC)c([N+](=O)[O-])cc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000001194914 132241352 /nfs/dbraw/zinc/24/13/52/132241352.db2.gz RBEHQQOAKPWMDI-RIYZIHGNSA-N 0 2 411.370 3.427 50 10 HGCALN O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000002993236 132261319 /nfs/dbraw/zinc/26/13/19/132261319.db2.gz KIQHFPAWMHIIRM-YHYXMXQVSA-N 0 2 422.180 3.274 50 10 HGCALN CCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(CC)cc3)C1=O)OCO2 ZINC000004679768 132282502 /nfs/dbraw/zinc/28/25/02/132282502.db2.gz SNZMZTBAHSQXFJ-SXGWCWSVSA-N 0 2 408.410 3.043 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1C ZINC000006131730 132309347 /nfs/dbraw/zinc/30/93/47/132309347.db2.gz XBXATDXVCOKQMW-UYRXBGFRSA-N 0 2 402.454 3.084 50 10 HGCALN COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000012382984 132359374 /nfs/dbraw/zinc/35/93/74/132359374.db2.gz QPKVXNYVHHBZAJ-BOPFTXTBSA-N 0 2 409.398 3.393 50 10 HGCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1C ZINC000013570345 558541986 /nfs/dbraw/zinc/54/19/86/558541986.db2.gz UYVWKLIMGOUIHM-OVCLIPMQSA-N 0 2 402.248 3.071 50 10 aggregator HGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Br)cn1 ZINC000095471514 568626548 /nfs/dbraw/zinc/62/65/48/568626548.db2.gz UPYJAWFNNNDXJF-WQLSENKSSA-N 0 2 421.638 3.076 50 10 HGCALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2cccnc2)CC(=O)O1 ZINC000096114551 568694272 /nfs/dbraw/zinc/69/42/72/568694272.db2.gz AWCSCIFTABHQHU-ZDUSSCGKSA-N 0 2 417.373 3.413 50 10 biogenic HGCALN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035640531 569047056 /nfs/dbraw/zinc/04/70/56/569047056.db2.gz ATHKQAYJQUCBPB-NTEUORMPSA-N 0 2 419.440 3.123 50 10 HGCALN COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000008738826 132332830 /nfs/dbraw/zinc/33/28/30/132332830.db2.gz GDQZVWPTOPKPIF-SXGWCWSVSA-N 0 2 410.426 3.200 50 10 HGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000008861773 132333794 /nfs/dbraw/zinc/33/37/94/132333794.db2.gz LJOCTDJMJVLBOX-WUXMJOGZSA-N 0 2 415.745 3.484 50 10 HGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(O)c(Br)c1 ZINC000009311329 132338462 /nfs/dbraw/zinc/33/84/62/132338462.db2.gz KJCLYBBKYDVCBI-GHXNOFRVSA-N 0 2 421.634 3.475 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1 ZINC000000852788 521036426 /nfs/dbraw/zinc/03/64/26/521036426.db2.gz QARRMTOPJAWRNQ-RIYZIHGNSA-N 0 2 416.817 3.119 50 10 HGCALN COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000000705278 536632660 /nfs/dbraw/zinc/63/26/60/536632660.db2.gz ALWJFAWHOHWKJN-XNTDXEJSSA-N 0 2 415.243 3.433 50 10 HGCALN COc1ccc(C=C2SC(=S)N(c3cc(O)n(-c4ccccc4)c3O)C2=O)cc1 ZINC000034846409 557468999 /nfs/dbraw/zinc/46/89/99/557468999.db2.gz GLFJCAHYRICIAR-KTZOAPACSA-N 0 2 424.503 3.229 50 10 HGCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cccc(I)c1 ZINC000000725484 568467443 /nfs/dbraw/zinc/46/74/43/568467443.db2.gz UAPDJRFIZUXZLU-ZSOIEALJSA-N 0 2 424.625 3.406 50 10 HGCALN COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c1=O ZINC000020393952 568604046 /nfs/dbraw/zinc/60/40/46/568604046.db2.gz QXDHBTYIYLAPSO-UHFFFAOYSA-N 0 2 410.470 3.355 50 10 HGCALN COc1ccccc1Oc1c(C)oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c1=O ZINC000020393952 568604047 /nfs/dbraw/zinc/60/40/47/568604047.db2.gz QXDHBTYIYLAPSO-UHFFFAOYSA-N 0 2 410.470 3.355 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c(OC)cc(OC)cc3OC)C2=O)c1 ZINC000017027392 569271815 /nfs/dbraw/zinc/27/18/15/569271815.db2.gz JXFQRHCOIZFTAB-LFIBNONCSA-N 0 2 412.398 3.228 50 10 HGCALN COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000000705251 536632868 /nfs/dbraw/zinc/63/28/68/536632868.db2.gz AHPXELALXOZLCI-GXDHUFHOSA-N 0 2 415.243 3.433 50 10 HGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1C ZINC000001172650 132240297 /nfs/dbraw/zinc/24/02/97/132240297.db2.gz IAVMYNPXULQGHF-RIYZIHGNSA-N 0 2 415.243 3.438 50 10 HGCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)cc1 ZINC000005026023 132298736 /nfs/dbraw/zinc/29/87/36/132298736.db2.gz KQFPOPYNVCLYDF-XNTDXEJSSA-N 0 2 410.382 3.084 50 10 HGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1nc2ccccc2[nH]1 ZINC000013774465 132459325 /nfs/dbraw/zinc/45/93/25/132459325.db2.gz OSNKFTUPLJIFQL-XFXZXTDPSA-N 0 2 411.215 3.196 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000000845445 523417482 /nfs/dbraw/zinc/41/74/82/523417482.db2.gz NHMZHNLPWHNFCB-NTEUORMPSA-N 0 2 415.243 3.433 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001225740 536598057 /nfs/dbraw/zinc/59/80/57/536598057.db2.gz YUGWOKCYIFDQEW-XNTDXEJSSA-N 0 2 401.216 3.124 50 10 HGCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000005611671 557665153 /nfs/dbraw/zinc/66/51/53/557665153.db2.gz WSSZSFBJFPMOGL-PDGQHHTCSA-N 0 2 418.906 3.309 50 10 HGCALN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000036103554 558797835 /nfs/dbraw/zinc/79/78/35/558797835.db2.gz XOGMBAMAADGXQA-NVNXTCNLSA-N 0 2 415.452 3.140 50 10 HGCALN COC(=O)c1cc(N=C(C)C2C(C)=NN(c3ccccc3)C2=O)cc(C(=O)OC)c1 ZINC000100423108 559199570 /nfs/dbraw/zinc/19/95/70/559199570.db2.gz KTHOIDYDGZOQNW-UYRXBGFRSA-N 0 2 407.426 3.368 50 10 HGCALN COC(=O)c1cc(N=C(C)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(C(=O)OC)c1 ZINC000100423108 559199571 /nfs/dbraw/zinc/19/95/71/559199571.db2.gz KTHOIDYDGZOQNW-UYRXBGFRSA-N 0 2 407.426 3.368 50 10 HGCALN COC(=O)c1cc(NC(C)=C2C(C)=NN(c3ccccc3)C2=O)cc(C(=O)OC)c1 ZINC000100423108 559199573 /nfs/dbraw/zinc/19/95/73/559199573.db2.gz KTHOIDYDGZOQNW-UYRXBGFRSA-N 0 2 407.426 3.368 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br ZINC000013039780 560791849 /nfs/dbraw/zinc/79/18/49/560791849.db2.gz KMFSDYKCRDMJRB-UKTHLTGXSA-N 0 2 401.216 3.124 50 10 HGCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(O)c(Br)c1 ZINC000034234828 568533634 /nfs/dbraw/zinc/53/36/34/568533634.db2.gz FOARFFYUNLVJIT-GHXNOFRVSA-N 0 2 403.188 3.367 50 10 HGCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc32)CC1 ZINC000020391835 568603868 /nfs/dbraw/zinc/60/38/68/568603868.db2.gz GPUCVLWFGMXDQH-UHFFFAOYSA-N 0 2 422.481 3.074 50 10 HGCALN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1 ZINC000001795676 569053220 /nfs/dbraw/zinc/05/32/20/569053220.db2.gz YNZLXCIQMJRNDG-UHFFFAOYSA-N 0 2 400.528 3.411 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c1 ZINC000008994926 571208417 /nfs/dbraw/zinc/20/84/17/571208417.db2.gz REFQSLAAQCHPOU-YWXUCKCNSA-N 0 2 421.457 3.129 50 10 HGCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000001093829 132236863 /nfs/dbraw/zinc/23/68/63/132236863.db2.gz PLLRMBGTNCKAOL-YBFXNURJSA-N 0 2 404.401 3.295 50 10 HGCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000001245307 132243224 /nfs/dbraw/zinc/24/32/24/132243224.db2.gz USGIZGNZBYCYBD-QGOAFFKASA-N 0 2 407.426 3.436 50 10 HGCALN CCN(CC)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000004718294 132285756 /nfs/dbraw/zinc/28/57/56/132285756.db2.gz XAUFRZIFNABNKM-HKWRFOASSA-N 0 2 406.486 3.265 50 10 HGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3coc4ccc(Cl)cc4c3=O)C2=O)cc1 ZINC000009318282 132338451 /nfs/dbraw/zinc/33/84/51/132338451.db2.gz PMSKFILYJOQJIJ-LZYBPNLTSA-N 0 2 424.796 3.121 50 10 HGCALN CCOC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000009330117 132338683 /nfs/dbraw/zinc/33/86/83/132338683.db2.gz RHKHRSNFSMAVQJ-SDNWHVSQSA-N 0 2 421.384 3.150 50 10 HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000013569901 558541754 /nfs/dbraw/zinc/54/17/54/558541754.db2.gz VAGHQCRTNFUFBR-NTUHNPAUSA-N 0 2 415.789 3.232 50 10 HGCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000017028625 558812380 /nfs/dbraw/zinc/81/23/80/558812380.db2.gz TUYCNXKEITUSPG-GZTJUZNOSA-N 0 2 424.409 3.387 50 10 HGCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000000865577 559292646 /nfs/dbraw/zinc/29/26/46/559292646.db2.gz KVOKWVVCBRCYSZ-KPKJPENVSA-N 0 2 422.622 3.472 50 10 HGCALN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000016309452 560859870 /nfs/dbraw/zinc/85/98/70/560859870.db2.gz YWCUROCPEZRHNC-LFIBNONCSA-N 0 2 414.259 3.182 50 10 HGCALN COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008835891 571123200 /nfs/dbraw/zinc/12/32/00/571123200.db2.gz BVKUPNBIPQGFGR-UHFFFAOYSA-N 0 2 421.430 3.049 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC)c(OC)c3)C2=O)cc1 ZINC000001086705 132236813 /nfs/dbraw/zinc/23/68/13/132236813.db2.gz FUWSPCLIIIEHQE-ATVHPVEESA-N 0 2 410.426 3.159 50 10 HGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1cccnc1 ZINC000001204345 132242388 /nfs/dbraw/zinc/24/23/88/132242388.db2.gz ZQXMEUDINYAYAP-XDHOZWIPSA-N 0 2 400.438 3.464 50 10 HGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OC ZINC000002276716 132251234 /nfs/dbraw/zinc/25/12/34/132251234.db2.gz UCDWLORSGLWTGD-RIYZIHGNSA-N 0 2 400.362 3.358 50 10 HGCALN Cc1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])cc1C ZINC000004457774 132277339 /nfs/dbraw/zinc/27/73/39/132277339.db2.gz GBUNUWNJZFJVHR-ZROIWOOFSA-N 0 2 414.805 3.444 50 10 HGCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(C)c3C)C2=O)c1 ZINC000004700186 132283708 /nfs/dbraw/zinc/28/37/08/132283708.db2.gz XEIKYDDGHHLBTQ-GZTJUZNOSA-N 0 2 411.458 3.106 50 10 HGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cccc(OC)c3OC)C2=O)c1 ZINC000009331298 132338640 /nfs/dbraw/zinc/33/86/40/132338640.db2.gz XAEKAWZXSKDKJK-UVTDQMKNSA-N 0 2 412.398 3.228 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)c1 ZINC000018271130 132466173 /nfs/dbraw/zinc/46/61/73/132466173.db2.gz WAWZALGVVBGSPT-KMTKGMGQSA-N 0 2 418.409 3.084 50 10 HGCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)c(OC)c4)coc32)CC1 ZINC000020567639 521686427 /nfs/dbraw/zinc/68/64/27/521686427.db2.gz YZDGDBVMPXJWAN-UHFFFAOYSA-N 0 2 424.497 3.320 50 10 biogenic HGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1O ZINC000004546339 536597286 /nfs/dbraw/zinc/59/72/86/536597286.db2.gz FIHDCUUBBTVPNV-JXMROGBWSA-N 0 2 407.209 3.374 50 10 HGCALN COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1ccco1 ZINC000001145382 557207545 /nfs/dbraw/zinc/20/75/45/557207545.db2.gz DSIFLCRZJBFRNA-YBEGLDIGSA-N 0 2 422.368 3.108 50 10 HGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(OC)c3)C2=O)cc1 ZINC000004704514 557584680 /nfs/dbraw/zinc/58/46/80/557584680.db2.gz QARRMTOPJAWRNQ-ZSOIEALJSA-N 0 2 416.817 3.119 50 10 HGCALN O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000013751600 558589913 /nfs/dbraw/zinc/58/99/13/558589913.db2.gz NLUOXRLVMCDWSA-QGOAFFKASA-N 0 2 410.455 3.093 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3Br)C2=O)c1 ZINC000101350216 560793263 /nfs/dbraw/zinc/79/32/63/560793263.db2.gz OKPAMVIGXJBYJV-JLHYYAGUSA-N 0 2 400.232 3.336 50 10 HGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc([N+](=O)[O-])cc3Cl)C2=O)c1 ZINC000095471459 568626721 /nfs/dbraw/zinc/62/67/21/568626721.db2.gz BQGIIWMOZOIYKO-UKTHLTGXSA-N 0 2 400.778 3.135 50 10 HGCALN CC(=O)Nc1nc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000015863380 569016127 /nfs/dbraw/zinc/01/61/27/569016127.db2.gz CEISMJOCNBUANF-UHFFFAOYSA-N 0 2 405.486 3.060 50 10 HGCALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c(OC)c1 ZINC000008741138 132332812 /nfs/dbraw/zinc/33/28/12/132332812.db2.gz ULDXKKBPKMLCRQ-CPNJWEJPSA-N 0 2 423.469 3.421 50 10 HGCALN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000033154746 521482160 /nfs/dbraw/zinc/48/21/60/521482160.db2.gz TUYCNXKEITUSPG-BOPFTXTBSA-N 0 2 424.409 3.387 50 10 HGCALN COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008693854 557800385 /nfs/dbraw/zinc/80/03/85/557800385.db2.gz NBJBGYVZDDHBBX-BXKDBHETSA-N 0 2 423.560 3.181 50 10 HGCALN COC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008693854 557800391 /nfs/dbraw/zinc/80/03/91/557800391.db2.gz NBJBGYVZDDHBBX-BXKDBHETSA-N 0 2 423.560 3.181 50 10 HGCALN COC(=O)c1sc(N=CC2C(C)=NN(c3ccccc3)C2=O)c(C(=O)OC)c1C ZINC000044827034 560897458 /nfs/dbraw/zinc/89/74/58/560897458.db2.gz IOSRIICGGZIKLL-UVTDQMKNSA-N 0 2 413.455 3.348 50 10 HGCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccnc1 ZINC000009010564 132227915 /nfs/dbraw/zinc/22/79/15/132227915.db2.gz CYOJNHOACHFSIJ-VXLYETTFSA-N 0 2 404.401 3.295 50 10 HGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)c1 ZINC000004064062 132270842 /nfs/dbraw/zinc/27/08/42/132270842.db2.gz PSJCMMIUBKEUQJ-OQLLNIDSSA-N 0 2 410.386 3.176 50 10 HGCALN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000013546646 558538026 /nfs/dbraw/zinc/53/80/26/558538026.db2.gz WDSBHYHZPZKTOS-DHDCSXOGSA-N 0 2 400.818 3.332 50 10 HGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3cccc(F)c3)C2=O)cc1 ZINC000004704227 558913486 /nfs/dbraw/zinc/91/34/86/558913486.db2.gz SKMDYQCOUXRDCL-UYRXBGFRSA-N 0 2 405.385 3.291 50 10 HGCALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000103861810 560844738 /nfs/dbraw/zinc/84/47/38/560844738.db2.gz HQZDRNZCDYHGGL-LFIBNONCSA-N 0 2 413.817 3.096 50 10 HGCALN O=C1C[C@H](c2ccco2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221290 568705301 /nfs/dbraw/zinc/70/53/01/568705301.db2.gz IEJALJNGIFBPMB-SNVBAGLBSA-N 0 2 422.345 3.316 50 10 biogenic HGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccco1)CC(=O)O2 ZINC000096221290 568705304 /nfs/dbraw/zinc/70/53/04/568705304.db2.gz IEJALJNGIFBPMB-SNVBAGLBSA-N 0 2 422.345 3.316 50 10 biogenic HGCALN