smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000001228922 817375933 /nfs/dbraw/zinc/37/59/33/817375933.db2.gz CFJBYQLQTWQRMT-WOJGMQOQSA-N 0 2 387.439 4.068 50 10 GICALN Cc1ccc(N2NC(=O)/C(=C/c3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000005173452 204116477 /nfs/dbraw/zinc/11/64/77/204116477.db2.gz ZGESILJGVOPOPY-MLPAPPSSSA-N 0 2 381.646 4.417 50 10 GICALN CCn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000009013984 204297347 /nfs/dbraw/zinc/29/73/47/204297347.db2.gz WZTNOMOTXLUTKH-LICLKQGHSA-N 0 2 393.830 4.185 50 10 GICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N2CCCCCC2)o1 ZINC000009164622 204301283 /nfs/dbraw/zinc/30/12/83/204301283.db2.gz DOYDRXLMKKPMGF-LGMDPLHJSA-N 0 2 397.406 4.306 50 10 GICALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)cc1 ZINC000009137953 204299946 /nfs/dbraw/zinc/29/99/46/204299946.db2.gz ZRERIJIHZPCICT-MFVBVHDHSA-N 0 2 394.427 4.421 50 10 GICALN O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1Cc1cccnc1 ZINC000001145792 570248366 /nfs/dbraw/zinc/24/83/66/570248366.db2.gz ABBFPCBDJOQDAM-MLPAPPSSSA-N 0 2 397.308 4.495 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(Oc4ccccc4)c3)C2=O)cc1 ZINC000001192736 570792546 /nfs/dbraw/zinc/79/25/46/570792546.db2.gz INBDLUHIBKOHGU-RCCKNPSSSA-N 0 2 398.418 4.454 50 10 GICALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c2ccccc21 ZINC000017247484 570929923 /nfs/dbraw/zinc/92/99/23/570929923.db2.gz LPUPIIHYMZYCBW-QGOAFFKASA-N 0 2 387.439 4.231 50 10 GICALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2Cl)c1 ZINC000005048540 204106703 /nfs/dbraw/zinc/10/67/03/204106703.db2.gz WAPKRRXCKDRCFX-UHFFFAOYSA-N 0 2 397.623 4.061 50 10 GICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc1 ZINC000008973982 204293907 /nfs/dbraw/zinc/29/39/07/204293907.db2.gz WLAYEVQKARRQJK-PDGQHHTCSA-N 0 2 389.411 4.084 50 10 GICALN O=C1NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)/C1=C/c1ccccc1 ZINC000001219180 136196118 /nfs/dbraw/zinc/19/61/18/136196118.db2.gz MDLKTJWXZGUNIL-XYOKQWHBSA-N 0 2 394.736 4.025 50 10 GICALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccsc1 ZINC000001180496 570255013 /nfs/dbraw/zinc/25/50/13/570255013.db2.gz RJGKMSIQAPIBBF-WUXMJOGZSA-N 0 2 377.219 4.017 50 10 GICALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-] ZINC000001213782 570258492 /nfs/dbraw/zinc/25/84/92/570258492.db2.gz XVPBHDOIZXGPNA-RIYZIHGNSA-N 0 2 385.763 4.063 50 10 GICALN COc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2C(C)=Nc2ccccn2)cc1 ZINC000100423826 570271977 /nfs/dbraw/zinc/27/19/77/570271977.db2.gz YWYPNRWSQDJWNZ-PGMHBOJBSA-N 0 2 384.439 4.227 50 10 GICALN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000100540776 570273091 /nfs/dbraw/zinc/27/30/91/570273091.db2.gz BXXFZVDWGLVIKW-NTUHNPAUSA-N 0 2 392.198 4.413 50 10 GICALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc1 ZINC000001202520 570257797 /nfs/dbraw/zinc/25/77/97/570257797.db2.gz IIUCPGKIHZLNOJ-XDHOZWIPSA-N 0 2 387.439 4.173 50 10 GICALN CC(C)C(=O)N[C@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000020032740 818610404 /nfs/dbraw/zinc/61/04/04/818610404.db2.gz DJFJLYKVUONBBD-QGZVFWFLSA-N 0 2 399.834 4.364 50 10 GICALN CC(C)C(=O)N[C@@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004171964 204029922 /nfs/dbraw/zinc/02/99/22/204029922.db2.gz RNDWNGLIJMAXHM-KRWDZBQOSA-N 0 2 399.834 4.364 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(Oc4ccccc4)c3)C2=O)cc1 ZINC000005043700 204106198 /nfs/dbraw/zinc/10/61/98/204106198.db2.gz INBDLUHIBKOHGU-QNGOZBTKSA-N 0 2 398.418 4.454 50 10 GICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000004473798 536184450 /nfs/dbraw/zinc/18/44/50/536184450.db2.gz VOQLKIJVUZKACQ-UVTDQMKNSA-N 0 2 389.238 4.222 50 10 GICALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(C)c3ccccc23)C1=O ZINC000008914736 204292421 /nfs/dbraw/zinc/29/24/21/204292421.db2.gz FTYATABXIAMONV-FOWTUZBSSA-N 0 2 389.411 4.084 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)cc1Cl ZINC000001173324 136196259 /nfs/dbraw/zinc/19/62/59/136196259.db2.gz BAADAOZSMWCDRX-WOJGMQOQSA-N 0 2 390.826 4.468 50 10 GICALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002596162 570291908 /nfs/dbraw/zinc/29/19/08/570291908.db2.gz ZGPOJPRGCVKXTR-LDADJPATSA-N 0 2 391.402 4.061 50 10 GICALN O=S(=O)(Nc1ccccc1Oc1ccccc1)c1cccc2nsnc21 ZINC000014257159 570839374 /nfs/dbraw/zinc/83/93/74/570839374.db2.gz LCYFHKUWRWCNBI-UHFFFAOYSA-N 0 2 383.454 4.284 50 10 GICALN Cc1c(Cl)cccc1NC1=NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)S1 ZINC000015723117 570902659 /nfs/dbraw/zinc/90/26/59/570902659.db2.gz CUWYTYCGRWBSTE-NVNXTCNLSA-N 0 2 389.820 4.345 50 10 GICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccc(Oc4ccccc4)c3)C2=O)c1 ZINC000001192815 817375539 /nfs/dbraw/zinc/37/55/39/817375539.db2.gz NERHABPSESEGGO-RCCKNPSSSA-N 0 2 398.418 4.454 50 10 GICALN CC(C)C(=O)N[C@@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000020032735 818610562 /nfs/dbraw/zinc/61/05/62/818610562.db2.gz DJFJLYKVUONBBD-KRWDZBQOSA-N 0 2 399.834 4.364 50 10 GICALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccsc1 ZINC000001186452 203894148 /nfs/dbraw/zinc/89/41/48/203894148.db2.gz GKWSBQQUIXFONZ-KPKJPENVSA-N 0 2 377.219 4.017 50 10 GICALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)cc1 ZINC000009137952 204299340 /nfs/dbraw/zinc/29/93/40/204299340.db2.gz ZRERIJIHZPCICT-GPLLRDDGSA-N 0 2 394.427 4.421 50 10 GICALN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1cccc2ccccc12 ZINC000001173970 136196162 /nfs/dbraw/zinc/19/61/62/136196162.db2.gz PNDHZVVLKBBGLP-WOJGMQOQSA-N 0 2 387.351 4.255 50 10 GICALN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001153756 570249461 /nfs/dbraw/zinc/24/94/61/570249461.db2.gz SXRXXFROOZKXJP-RNEAKCBISA-N 0 2 398.846 4.184 50 10 GICALN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1O ZINC000100147667 570267627 /nfs/dbraw/zinc/26/76/27/570267627.db2.gz JBIWSJYZHCHZIN-KPKJPENVSA-N 0 2 392.198 4.413 50 10 GICALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)C1=O ZINC000001172770 570790552 /nfs/dbraw/zinc/79/05/52/570790552.db2.gz SYRBIFBMFWRKTD-SFQUDFHCSA-N 0 2 390.370 4.061 50 10 GICALN O=C(c1cccs1)N1N=C(c2cc([N+](=O)[O-])ccc2O)C[C@H]1c1cccs1 ZINC000170614099 570871781 /nfs/dbraw/zinc/87/17/81/570871781.db2.gz QNOGBLFLANFRIB-AWEZNQCLSA-N 0 2 399.453 4.415 50 10 GICALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002277112 817382247 /nfs/dbraw/zinc/38/22/47/817382247.db2.gz WSUSXXWYVNTHRW-QGOAFFKASA-N 0 2 381.407 4.179 50 10 GICALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(C)C)cc3)C2=O)c1 ZINC000004209083 204032486 /nfs/dbraw/zinc/03/24/86/204032486.db2.gz PIEAVQCRSUNRTB-UDWIEESQSA-N 0 2 392.455 4.005 50 10 GICALN CCCC[C@H]([NH2+]Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O)C(=O)[O-] ZINC000004540337 204050842 /nfs/dbraw/zinc/05/08/42/204050842.db2.gz JAMZPQVTHJISEL-SFHVURJKSA-N 0 2 395.455 4.207 50 10 GICALN CC[C@@H](C)[C@@H]([NH2+]Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O)C(=O)[O-] ZINC000011866773 204360042 /nfs/dbraw/zinc/36/00/42/204360042.db2.gz IJFCFMROTGGCBB-LRTDBIEQSA-N 0 2 395.455 4.063 50 10 GICALN CCC(=O)N[C@@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684871 570392821 /nfs/dbraw/zinc/39/28/21/570392821.db2.gz WFKSFBVFFZAAHH-KRWDZBQOSA-N 0 2 385.807 4.118 50 10 GICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccccc2Cl)o1 ZINC000013940853 570806974 /nfs/dbraw/zinc/80/69/74/570806974.db2.gz GLBPJPNVNKLWRJ-VBKFSLOCSA-N 0 2 392.798 4.266 50 10 GICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1 ZINC000005035147 204106386 /nfs/dbraw/zinc/10/63/86/204106386.db2.gz CJRCCKZZVXPQES-RGEXLXHISA-N 0 2 386.407 4.175 50 10 GICALN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000008767118 204289590 /nfs/dbraw/zinc/28/95/90/204289590.db2.gz OGLBKKIVTXNERC-UNOMPAQXSA-N 0 2 387.439 4.471 50 10 GICALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000000977332 570233022 /nfs/dbraw/zinc/23/30/22/570233022.db2.gz YJWOJYAFDKAOQV-ASWACWRWSA-N 0 2 396.399 4.140 50 10 GICALN Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000013765795 570786656 /nfs/dbraw/zinc/78/66/56/570786656.db2.gz XIYVXYQRQLFNOT-SXGWCWSVSA-N 0 2 379.803 4.338 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 ZINC000017113091 570941707 /nfs/dbraw/zinc/94/17/07/570941707.db2.gz MHHBZCRYQHFAKS-LDADJPATSA-N 0 2 390.370 4.265 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)c([N+](=O)[O-])c3)C2=O)cc1C ZINC000005101267 570994727 /nfs/dbraw/zinc/99/47/27/570994727.db2.gz DDRJDCFRASNSAA-CXUHLZMHSA-N 0 2 379.372 4.027 50 10 GICALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)c1 ZINC000001153880 206361270 /nfs/dbraw/zinc/36/12/70/206361270.db2.gz QGFJVFPBNBXCRV-CPNJWEJPSA-N 0 2 386.407 4.230 50 10 GICALN CC[C@H](C)c1ccc(S(=O)(=O)Nc2c(F)c(F)c(O)c(F)c2F)cc1 ZINC000095971197 208249339 /nfs/dbraw/zinc/24/93/39/208249339.db2.gz SCAKNMNMSNMJRG-QMMMGPOBSA-N 0 2 377.359 4.263 50 10 GICALN CCOC(=O)c1c(C)c(C)sc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100508127 208377109 /nfs/dbraw/zinc/37/71/09/208377109.db2.gz ZEYJXAGLQQJIFN-LFIBNONCSA-N 0 2 383.473 4.260 50 10 GICALN CC(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000004819712 136196726 /nfs/dbraw/zinc/19/67/26/136196726.db2.gz LYQCJVDHVNUVTM-GZTJUZNOSA-N 0 2 379.372 4.225 50 10 GICALN O=c1c2ccc(O)c(O)c2oc(C(F)(F)F)c1-c1cnn(-c2ccccc2)c1 ZINC000005650195 570450375 /nfs/dbraw/zinc/45/03/75/570450375.db2.gz MCGZAKRKICGDRS-UHFFFAOYSA-N 0 2 388.301 4.076 50 10 GICALN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)coc32)C[C@H](C)O1 ZINC000013125314 570747480 /nfs/dbraw/zinc/74/74/80/570747480.db2.gz DWAXRXHFYJTINV-OKILXGFUSA-N 0 2 399.874 4.428 50 10 GICALN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)coc32)C[C@H](C)O1 ZINC000013125314 570747482 /nfs/dbraw/zinc/74/74/82/570747482.db2.gz DWAXRXHFYJTINV-OKILXGFUSA-N 0 2 399.874 4.428 50 10 GICALN O=C(c1cccs1)N1N=C(c2cc([N+](=O)[O-])ccc2O)C[C@@H]1c1cccs1 ZINC000170614100 570871766 /nfs/dbraw/zinc/87/17/66/570871766.db2.gz QNOGBLFLANFRIB-CQSZACIVSA-N 0 2 399.453 4.415 50 10 GICALN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000001155392 206361447 /nfs/dbraw/zinc/36/14/47/206361447.db2.gz FZRKIEXHWWUBOY-RBYWHNRPSA-N 0 2 392.455 4.147 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(C)C)cc3)C2=O)cc1C ZINC000001184057 206364220 /nfs/dbraw/zinc/36/42/20/206364220.db2.gz VHFYGTJZNZELNX-UDWIEESQSA-N 0 2 392.455 4.005 50 10 GICALN CC(C)n1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000015013017 207040745 /nfs/dbraw/zinc/04/07/45/207040745.db2.gz GIJIUZXEJBQRQF-WQRHYEAKSA-N 0 2 391.402 4.028 50 10 GICALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)o1 ZINC000008770110 221056376 /nfs/dbraw/zinc/05/63/76/221056376.db2.gz JLDVJTSQDQVIAY-SFQUDFHCSA-N 0 2 381.432 4.249 50 10 GICALN Cc1ccc(N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1Cl ZINC000000950637 136193119 /nfs/dbraw/zinc/19/31/19/136193119.db2.gz GZBDFNAYVRADFL-UYRXBGFRSA-N 0 2 397.931 4.441 50 10 GICALN CCn1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000002359043 570284242 /nfs/dbraw/zinc/28/42/42/570284242.db2.gz YOCIPWUXUNIZFP-XDHOZWIPSA-N 0 2 387.439 4.149 50 10 GICALN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1 ZINC000004322600 570367794 /nfs/dbraw/zinc/36/77/94/570367794.db2.gz KTUUHORZVGWSQT-ACRUOGEOSA-N 0 2 399.402 4.005 50 10 GICALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 ZINC000005033074 570401734 /nfs/dbraw/zinc/40/17/34/570401734.db2.gz LIHQDHFWDXOXLH-CPNJWEJPSA-N 0 2 387.439 4.231 50 10 GICALN O=C(Nc1cccc(Cl)c1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000005044411 570425489 /nfs/dbraw/zinc/42/54/89/570425489.db2.gz INRNBWXGWDSWCF-UHFFFAOYSA-N 0 2 377.783 4.073 50 10 GICALN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1C(=O)OC ZINC000012410903 570665471 /nfs/dbraw/zinc/66/54/71/570665471.db2.gz JTGSUXKEJBVPKB-LGMDPLHJSA-N 0 2 381.407 4.111 50 10 GICALN CCC(=O)N[C@@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684869 570830404 /nfs/dbraw/zinc/83/04/04/570830404.db2.gz HEHXZAPDZQSUBE-KRWDZBQOSA-N 0 2 385.807 4.118 50 10 GICALN CCCCC(=O)N[C@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002997747 817410921 /nfs/dbraw/zinc/41/09/21/817410921.db2.gz QXNREPNZBUGHLS-LJQANCHMSA-N 0 2 379.416 4.244 50 10 GICALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1 ZINC000001126715 206356657 /nfs/dbraw/zinc/35/66/57/206356657.db2.gz DSANRXTYZOALHS-BOPFTXTBSA-N 0 2 382.778 4.201 50 10 GICALN CC[C@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000001155394 206360931 /nfs/dbraw/zinc/36/09/31/206360931.db2.gz FZRKIEXHWWUBOY-UOEVCUDDSA-N 0 2 392.455 4.147 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Cl)c(Cl)c3)C2=O)cc1C ZINC000001176744 206364108 /nfs/dbraw/zinc/36/41/08/206364108.db2.gz STRDKDDYRAXQEU-RIYZIHGNSA-N 0 2 389.238 4.277 50 10 GICALN CN(C)c1ccc(C=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000027474720 207326302 /nfs/dbraw/zinc/32/63/02/207326302.db2.gz GILQKGOHAWHHJC-XMHGGMMESA-N 0 2 385.423 4.413 50 10 GICALN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2c(F)c(F)c(O)c(F)c2F)cc1 ZINC000095971196 208249230 /nfs/dbraw/zinc/24/92/30/208249230.db2.gz SCAKNMNMSNMJRG-MRVPVSSYSA-N 0 2 377.359 4.263 50 10 GICALN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2cccc3ccccc23)C1=O ZINC000001174195 136196282 /nfs/dbraw/zinc/19/62/82/136196282.db2.gz UQILXKCQPYZRJX-WOJGMQOQSA-N 0 2 390.826 4.468 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4ccccc4c3)C2=O)cc1C ZINC000103732626 136196619 /nfs/dbraw/zinc/19/66/19/136196619.db2.gz DSGOBWQPKQHPHS-DEDYPNTBSA-N 0 2 385.423 4.035 50 10 GICALN Cc1ccc(-n2cccc2)c(NS(=O)(=O)c2ccc(-c3ccno3)s2)c1 ZINC000012369351 570647600 /nfs/dbraw/zinc/64/76/00/570647600.db2.gz JEKRIKVKQQSTEA-UHFFFAOYSA-N 0 2 385.470 4.303 50 10 GICALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccccc3[N+](=O)[O-])C2=O)c(C)c1 ZINC000001228540 817375319 /nfs/dbraw/zinc/37/53/19/817375319.db2.gz KRBXEVIJLAZIIU-XNTDXEJSSA-N 0 2 379.372 4.027 50 10 GICALN O=C(c1cccs1)N1N=C(c2cccs2)C[C@@H]1c1cc([N+](=O)[O-])ccc1O ZINC000004248209 817512709 /nfs/dbraw/zinc/51/27/09/817512709.db2.gz UAXQIWPVIUPJAN-CQSZACIVSA-N 0 2 399.453 4.415 50 10 GICALN CC(C)n1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000001154134 206361030 /nfs/dbraw/zinc/36/10/30/206361030.db2.gz GIJIUZXEJBQRQF-WOJGMQOQSA-N 0 2 391.402 4.028 50 10 GICALN Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2OC(F)(F)F)c(Cl)c1 ZINC000170617701 570875056 /nfs/dbraw/zinc/87/50/56/570875056.db2.gz DOJKGBMNDXXRBO-UHFFFAOYSA-N 0 2 381.759 4.053 50 10 GICALN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1O ZINC000013914172 570902357 /nfs/dbraw/zinc/90/23/57/570902357.db2.gz JBIWSJYZHCHZIN-GHXNOFRVSA-N 0 2 392.198 4.413 50 10 GICALN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]([N+](=O)[O-])[C@@H]2c1ccccc1 ZINC000017293399 206257916 /nfs/dbraw/zinc/25/79/16/206257916.db2.gz KTUUHORZVGWSQT-PWRODBHTSA-N 0 2 399.402 4.005 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1 ZINC000004473920 570376507 /nfs/dbraw/zinc/37/65/07/570376507.db2.gz MHHBZCRYQHFAKS-PDGQHHTCSA-N 0 2 390.370 4.061 50 10 GICALN O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004535874 570382712 /nfs/dbraw/zinc/38/27/12/570382712.db2.gz ZVNXMCBLBISSKP-UHFFFAOYSA-N 0 2 377.783 4.073 50 10 biogenic,in-vitro GICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(Sc2ccccc2)o1 ZINC000004614295 570670198 /nfs/dbraw/zinc/67/01/98/570670198.db2.gz XQUMFWWBIGLTJU-LGMDPLHJSA-N 0 2 390.420 4.097 50 10 GICALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000013799387 570791278 /nfs/dbraw/zinc/79/12/78/570791278.db2.gz IRBFROZAKSDDSZ-PTNGSMBKSA-N 0 2 394.333 4.096 50 10 GICALN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2cccc3ccccc23)C1=O ZINC000004472008 570798263 /nfs/dbraw/zinc/79/82/63/570798263.db2.gz UQILXKCQPYZRJX-WQRHYEAKSA-N 0 2 390.826 4.468 50 10 GICALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(CC)CC)o2)C1=O ZINC000033332656 570988588 /nfs/dbraw/zinc/98/85/88/570988588.db2.gz PPRVOQQNPUZYPL-SSZFMOIBSA-N 0 2 381.432 4.195 50 10 GICALN O=C1c2ccccc2N[C@@H](c2cc([N+](=O)[O-])ccc2O)N1c1ccc(Cl)cn1 ZINC000054702778 570997604 /nfs/dbraw/zinc/99/76/04/570997604.db2.gz OMAAODBIZNYHLX-GOSISDBHSA-N 0 2 396.790 4.120 50 10 GICALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000002391747 817386755 /nfs/dbraw/zinc/38/67/55/817386755.db2.gz QBQJCOQXULYKGW-FOWTUZBSSA-N 0 2 391.402 4.061 50 10 GICALN CCCCC(=O)N[C@@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002997746 817410858 /nfs/dbraw/zinc/41/08/58/817410858.db2.gz QXNREPNZBUGHLS-IBGZPJMESA-N 0 2 379.416 4.244 50 10 GICALN COc1cc([C@H]2CC(c3cc(Cl)cc(Cl)c3O)=NN2)cc(OC)c1OC ZINC000001096602 206290801 /nfs/dbraw/zinc/29/08/01/206290801.db2.gz ZLDQGFVTZJSTLJ-CYBMUJFWSA-N 0 2 397.258 4.164 50 10 GICALN O=S(=O)(Nc1cc(Cl)c(O)c(Br)c1)c1ccc(Cl)cc1 ZINC000001234491 206368813 /nfs/dbraw/zinc/36/88/13/206368813.db2.gz ABQVNCMUXWSHAJ-UHFFFAOYSA-N 0 2 397.077 4.262 50 10 GICALN CC(C)C[C@@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096113853 209010125 /nfs/dbraw/zinc/01/01/25/209010125.db2.gz GVMBIOQRRDQPAK-CYBMUJFWSA-N 0 2 380.396 4.310 50 10 GICALN CC(C)C[C@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096113854 209010149 /nfs/dbraw/zinc/01/01/49/209010149.db2.gz GVMBIOQRRDQPAK-ZDUSSCGKSA-N 0 2 380.396 4.310 50 10 GICALN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@H]2c1ccccc1 ZINC000004322599 570367790 /nfs/dbraw/zinc/36/77/90/570367790.db2.gz KTUUHORZVGWSQT-HKBOAZHASA-N 0 2 399.402 4.005 50 10 GICALN Cc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1C[NH2+][C@H](CC(C)C)C(=O)[O-] ZINC000011866774 570441756 /nfs/dbraw/zinc/44/17/56/570441756.db2.gz WUDBIORGCCUMQZ-GOSISDBHSA-N 0 2 395.455 4.063 50 10 GICALN CCCC[C@@H]([NH2+]Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O)C(=O)[O-] ZINC000004540339 570851559 /nfs/dbraw/zinc/85/15/59/570851559.db2.gz JAMZPQVTHJISEL-GOSISDBHSA-N 0 2 395.455 4.207 50 10 GICALN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000015658602 570901091 /nfs/dbraw/zinc/90/10/91/570901091.db2.gz RSTSPQARZLWBCP-ATVHPVEESA-N 0 2 389.367 4.367 50 10 GICALN Cc1ccc([C@@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000002488178 817391650 /nfs/dbraw/zinc/39/16/50/817391650.db2.gz LOCHJSCJKJGDFV-GOSISDBHSA-N 0 2 379.416 4.019 50 10 GICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000017195509 207086414 /nfs/dbraw/zinc/08/64/14/207086414.db2.gz REUFEZWBAIAODS-BOPFTXTBSA-N 0 2 394.333 4.096 50 10 GICALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1ccc(Br)cn1 ZINC000095481259 208194352 /nfs/dbraw/zinc/19/43/52/208194352.db2.gz KIZFLXMZTGKJFW-YBEGLDIGSA-N 0 2 385.265 4.179 50 10 GICALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1 ZINC000008743494 570539513 /nfs/dbraw/zinc/53/95/13/570539513.db2.gz OMOBVRAYKIDWDA-KPENOIPVSA-N 0 2 380.400 4.118 50 10 GICALN Cc1cc(C)c(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c(C)c1 ZINC000002837346 817402775 /nfs/dbraw/zinc/40/27/75/817402775.db2.gz DGWRVIBFSZFGIK-WQRHYEAKSA-N 0 2 391.471 4.116 50 10 GICALN CC(C)c1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(C(C)C)c1O ZINC000000844921 206326962 /nfs/dbraw/zinc/32/69/62/206326962.db2.gz HCMUPBGDTAMZHI-UHFFFAOYSA-N 0 2 378.450 4.348 50 10 GICALN C[C@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)coc32)C[C@H](C)O1 ZINC000019791818 207161395 /nfs/dbraw/zinc/16/13/95/207161395.db2.gz DWAXRXHFYJTINV-KBPBESRZSA-N 0 2 399.874 4.428 50 10 GICALN CC(=O)n1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21 ZINC000023549769 207280660 /nfs/dbraw/zinc/28/06/60/207280660.db2.gz BFIZZJPWFCPCMH-WQRHYEAKSA-N 0 2 387.395 4.117 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc4ccccc43)C2=O)cc1C ZINC000101117627 570814468 /nfs/dbraw/zinc/81/44/68/570814468.db2.gz LVHPNRXEBZRKFT-UYRXBGFRSA-N 0 2 385.423 4.035 50 10 GICALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1ccc(Br)cn1 ZINC000101141309 570815747 /nfs/dbraw/zinc/81/57/47/570815747.db2.gz XMBAEISXLNWFDL-NTEUORMPSA-N 0 2 391.656 4.216 50 10 GICALN O=[N+]([O-])c1ccc([O-])c(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)c1 ZINC000019323981 570925337 /nfs/dbraw/zinc/92/53/37/570925337.db2.gz REGPZYVFGNBWRU-UHFFFAOYSA-N 0 2 389.455 4.317 50 10 GICALN O=[N+]([O-])c1ccc([O-])c(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)c1 ZINC000019323981 570925340 /nfs/dbraw/zinc/92/53/40/570925340.db2.gz REGPZYVFGNBWRU-UHFFFAOYSA-N 0 2 389.455 4.317 50 10 GICALN O=C1c2ccccc2N[C@H](c2cc([N+](=O)[O-])ccc2O)N1c1ccc(Cl)cn1 ZINC000054702779 570997682 /nfs/dbraw/zinc/99/76/82/570997682.db2.gz OMAAODBIZNYHLX-SFHVURJKSA-N 0 2 396.790 4.120 50 10 GICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2)o1 ZINC000002216250 209350743 /nfs/dbraw/zinc/35/07/43/209350743.db2.gz JEQQJOSEWPSNLQ-SFQUDFHCSA-N 0 2 392.798 4.266 50 10 GICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000001021773 209288353 /nfs/dbraw/zinc/28/83/53/209288353.db2.gz LTBOBBZKPODHCJ-NTUHNPAUSA-N 0 2 395.629 4.313 50 10 GICALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OC(C)C ZINC000000671163 136196033 /nfs/dbraw/zinc/19/60/33/136196033.db2.gz VGVXLECRUBSDHQ-GZTJUZNOSA-N 0 2 394.427 4.298 50 10 GICALN CCC(=O)N[C@H](/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004844972 570339333 /nfs/dbraw/zinc/33/93/33/570339333.db2.gz YACQKMUQBPGLOY-SXSDINLZSA-N 0 2 377.400 4.129 50 10 aggregator GICALN CCC(=O)N[C@@H](/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004844971 570339494 /nfs/dbraw/zinc/33/94/94/570339494.db2.gz YACQKMUQBPGLOY-DVQDXYAYSA-N 0 2 377.400 4.129 50 10 aggregator GICALN CC(C)CC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=N)S1 ZINC000004525894 570843032 /nfs/dbraw/zinc/84/30/32/570843032.db2.gz MJZKIHHYDNXGPX-RLZKIPSQSA-N 0 2 397.287 4.364 50 10 GICALN O=C(c1cccs1)N1N=C(c2cccs2)C[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000004248208 817512681 /nfs/dbraw/zinc/51/26/81/817512681.db2.gz UAXQIWPVIUPJAN-AWEZNQCLSA-N 0 2 399.453 4.415 50 10 GICALN CC(C)n1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000002447927 209364990 /nfs/dbraw/zinc/36/49/90/209364990.db2.gz SKCUFKAIIBOLTN-VCHYOVAHSA-N 0 2 391.402 4.232 50 10 GICALN Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000001200470 209313775 /nfs/dbraw/zinc/31/37/75/209313775.db2.gz OGLBKKIVTXNERC-XDHOZWIPSA-N 0 2 387.439 4.266 50 10 GICALN CC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000000869304 209274354 /nfs/dbraw/zinc/27/43/54/209274354.db2.gz MOAFFOYVQSXYTL-IBGZPJMESA-N 0 2 379.416 4.198 50 10 GICALN O=C(c1cccs1)N1N=C(c2ccc(O)c([N+](=O)[O-])c2)C[C@H]1c1cccs1 ZINC000328597182 209145169 /nfs/dbraw/zinc/14/51/69/209145169.db2.gz FHLHYRFWYNEMFF-AWEZNQCLSA-N 0 2 399.453 4.415 50 10 GICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1 ZINC000008769136 136195737 /nfs/dbraw/zinc/19/57/37/136195737.db2.gz CJRCCKZZVXPQES-XMHGGMMESA-N 0 2 386.407 4.380 50 10 GICALN Cn1c(SCC(=O)c2sc3ccccc3c2O)nnc1-c1ccc(O)cc1 ZINC000010493039 570571334 /nfs/dbraw/zinc/57/13/34/570571334.db2.gz CVMQKADDICLRGJ-UHFFFAOYSA-N 0 2 397.481 4.083 50 10 GICALN Cc1ccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)SC2=S)cc1C ZINC000037342262 570907472 /nfs/dbraw/zinc/90/74/72/570907472.db2.gz QABOCEVUKDSNRT-CXUHLZMHSA-N 0 2 386.454 4.323 50 10 GICALN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(Cl)c1 ZINC000015357264 210156269 /nfs/dbraw/zinc/15/62/69/210156269.db2.gz GRAFEKNCSDWHFX-AUWJEWJLSA-N 0 2 392.845 4.360 50 10 GICALN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(Cl)c1 ZINC000013534168 210064572 /nfs/dbraw/zinc/06/45/72/210064572.db2.gz GRAFEKNCSDWHFX-VGOFMYFVSA-N 0 2 392.845 4.360 50 10 GICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc(C(F)(F)F)c1 ZINC000001213623 209314587 /nfs/dbraw/zinc/31/45/87/209314587.db2.gz DESHGQABWYRKIV-NTEUORMPSA-N 0 2 394.736 4.025 50 10 GICALN COC(=O)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001202738 209313937 /nfs/dbraw/zinc/31/39/37/209313937.db2.gz FUQGESRRQDJLJH-LDADJPATSA-N 0 2 392.411 4.103 50 10 GICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2=O)cc1 ZINC000001163798 209308357 /nfs/dbraw/zinc/30/83/57/209308357.db2.gz BSSPBLQBAGHHGP-XMHGGMMESA-N 0 2 376.456 4.213 50 10 GICALN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])[C@H]2c1ccccc1 ZINC000000975013 209284983 /nfs/dbraw/zinc/28/49/83/209284983.db2.gz KTUUHORZVGWSQT-NJYVYQBISA-N 0 2 399.402 4.005 50 10 GICALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1ccc(Br)cn1 ZINC000100535685 211389005 /nfs/dbraw/zinc/38/90/05/211389005.db2.gz JGQKPLXZFMCCNG-NTEUORMPSA-N 0 2 391.656 4.216 50 10 GICALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)c1 ZINC000059104758 136155716 /nfs/dbraw/zinc/15/57/16/136155716.db2.gz MNKRUPRHQSKZBO-SDNWHVSQSA-N 0 2 386.429 4.052 50 10 GICALN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1cccc2ccccc12 ZINC000004819770 136196637 /nfs/dbraw/zinc/19/66/37/136196637.db2.gz AOTOFOIOGBGRBP-LDADJPATSA-N 0 2 387.351 4.255 50 10 GICALN CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000016694313 570495131 /nfs/dbraw/zinc/49/51/31/570495131.db2.gz BXXFZVDWGLVIKW-QPEQYQDCSA-N 0 2 392.198 4.413 50 10 GICALN CC[C@H](C)[C@H]([NH2+]Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O)C(=O)[O-] ZINC000004540333 570851453 /nfs/dbraw/zinc/85/14/53/570851453.db2.gz IJFCFMROTGGCBB-ZSEKCTLFSA-N 0 2 395.455 4.063 50 10 GICALN COc1ccc(OC)c(C=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c1 ZINC000033338976 570989461 /nfs/dbraw/zinc/98/94/61/570989461.db2.gz YQCFWMAOHYMBJP-BOPFTXTBSA-N 0 2 394.427 4.136 50 10 GICALN Cc1ccc(NC2=NC(=O)C(=Cc3ccc(O)c([N+](=O)[O-])c3)S2)cc1Cl ZINC000015722694 210163632 /nfs/dbraw/zinc/16/36/32/210163632.db2.gz CTSGMXFJPLDAQL-CHHVJCJISA-N 0 2 389.820 4.345 50 10 GICALN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1CCC1CCCCC1 ZINC000015011196 210143235 /nfs/dbraw/zinc/14/32/35/210143235.db2.gz URFFRLHZKVDCGO-WJDWOHSUSA-N 0 2 392.502 4.472 50 10 GICALN COc1cc(N=C(C)C2C(=O)N(c3ccccc3)N=C2C)c(OC)cc1Cl ZINC000100423103 211385506 /nfs/dbraw/zinc/38/55/06/211385506.db2.gz MIGNMSDVBHTYBW-UNOMPAQXSA-N 0 2 385.851 4.466 50 10 GICALN 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Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(Cl)cc3Cl)C2=O)c1 ZINC000004704550 570395668 /nfs/dbraw/zinc/39/56/68/570395668.db2.gz QCIJDHUJSAAKOC-OVCLIPMQSA-N 0 2 389.238 4.277 50 10 GICALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c2oc1=O ZINC000035686305 570417936 /nfs/dbraw/zinc/41/79/36/570417936.db2.gz QOCCZMVCBIWRAU-LJQANCHMSA-N 0 2 389.492 4.129 50 10 GICALN Cc1c(Cl)c(O)c(Cl)c(C)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004284242 570539971 /nfs/dbraw/zinc/53/99/71/570539971.db2.gz QQHUVHMYTHDBMH-UHFFFAOYSA-N 0 2 391.232 4.025 50 10 GICALN CC(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004171965 817507995 /nfs/dbraw/zinc/50/79/95/817507995.db2.gz RNDWNGLIJMAXHM-QGZVFWFLSA-N 0 2 399.834 4.364 50 10 GICALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cccc2ccccc12 ZINC000001173584 212224922 /nfs/dbraw/zinc/22/49/22/212224922.db2.gz SQRBHZIFOMAGRM-FOWTUZBSSA-N 0 2 376.799 4.160 50 10 GICALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1 ZINC000008743493 221054313 /nfs/dbraw/zinc/05/43/13/221054313.db2.gz OMOBVRAYKIDWDA-YUSFRKCESA-N 0 2 380.400 4.118 50 10 GICALN CCn1c(SCC(=O)c2sc3ccccc3c2O)nnc1-c1ccncc1 ZINC000019825320 570222877 /nfs/dbraw/zinc/22/28/77/570222877.db2.gz PTCCSHJYSNSPDA-UHFFFAOYSA-N 0 2 396.497 4.255 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Cl)cc3Cl)C2=O)cc1C ZINC000002789047 570302104 /nfs/dbraw/zinc/30/21/04/570302104.db2.gz YYBWHWYUDOOEKY-OVCLIPMQSA-N 0 2 389.238 4.277 50 10 GICALN CCCn1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21 ZINC000002394185 817386707 /nfs/dbraw/zinc/38/67/07/817386707.db2.gz KOSUVKFFDPDTGB-CPNJWEJPSA-N 0 2 387.439 4.231 50 10 GICALN O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccc(O)cc1 ZINC000038170659 821094440 /nfs/dbraw/zinc/09/44/40/821094440.db2.gz VRLOYLVADJJYMF-GHXNOFRVSA-N 0 2 377.183 4.206 50 10 GICALN CCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=N)S1 ZINC000004856018 220777182 /nfs/dbraw/zinc/77/71/82/220777182.db2.gz WPSHSPOIIKVHEH-MXWRNZDTSA-N 0 2 383.260 4.118 50 10 GICALN COc1cc(N=C(C)C2C(=O)N(c3ccccc3)N=C2C)c(OC)cc1Cl ZINC000013626058 221278020 /nfs/dbraw/zinc/27/80/20/221278020.db2.gz MIGNMSDVBHTYBW-XDHOZWIPSA-N 0 2 385.851 4.466 50 10 GICALN COc1cc(N=C(C)c2c(C)[nH]n(-c3ccccc3)c2=O)c(OC)cc1Cl ZINC000013626058 221278023 /nfs/dbraw/zinc/27/80/23/221278023.db2.gz MIGNMSDVBHTYBW-XDHOZWIPSA-N 0 2 385.851 4.466 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(C(C)C)c4ccccc34)C2=O)cc1 ZINC000002193274 570278454 /nfs/dbraw/zinc/27/84/54/570278454.db2.gz SOZVCXBJRCLJTQ-XDHOZWIPSA-N 0 2 387.439 4.401 50 10 GICALN CCC(=O)N[C@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684870 570830557 /nfs/dbraw/zinc/83/05/57/570830557.db2.gz HEHXZAPDZQSUBE-QGZVFWFLSA-N 0 2 385.807 4.118 50 10 GICALN Cc1sc(NS(=O)(=O)c2ccc(F)cc2F)nc1-c1ccc(F)cc1 ZINC000057692641 230938399 /nfs/dbraw/zinc/93/83/99/230938399.db2.gz CRJSXBXXBUAJQL-UHFFFAOYSA-N 0 2 384.404 4.337 50 10 GICALN CC(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000000869305 212191702 /nfs/dbraw/zinc/19/17/02/212191702.db2.gz MOAFFOYVQSXYTL-LJQANCHMSA-N 0 2 379.416 4.198 50 10 GICALN O=C(c1cccs1)N1N=C(c2ccc(O)c([N+](=O)[O-])c2)C[C@@H]1c1cccs1 ZINC000328597183 212083076 /nfs/dbraw/zinc/08/30/76/212083076.db2.gz FHLHYRFWYNEMFF-CQSZACIVSA-N 0 2 399.453 4.415 50 10 GICALN COc1ccc(-n2[nH]c(-c3ccccc3)c(C(C)=Nc3ccccn3)c2=O)cc1 ZINC000009423155 221080527 /nfs/dbraw/zinc/08/05/27/221080527.db2.gz GKVLNJQQTFELKZ-PGMHBOJBSA-N 0 2 384.439 4.227 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1Cl ZINC000017056166 221376892 /nfs/dbraw/zinc/37/68/92/221376892.db2.gz LNZIMGCXKYTXGF-NVNXTCNLSA-N 0 2 379.803 4.001 50 10 GICALN O=C1N=C(Nc2ccccc2Cl)SC1=Cc1cc([N+](=O)[O-])ccc1O ZINC000018209812 221390167 /nfs/dbraw/zinc/39/01/67/221390167.db2.gz RLGMJXCKTAMTNH-ZSOIEALJSA-N 0 2 375.793 4.036 50 10 GICALN CCc1cccc2c(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c[nH]c21 ZINC000020236064 570249312 /nfs/dbraw/zinc/24/93/12/570249312.db2.gz NOZJDCOYZAZIDR-YVLHZVERSA-N 0 2 377.375 4.376 50 10 GICALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cccn1-c1ccc(Cl)cc1 ZINC000009015588 570546777 /nfs/dbraw/zinc/54/67/77/570546777.db2.gz ZGRLTIRWFATKGY-QGOAFFKASA-N 0 2 391.814 4.002 50 10 GICALN Cc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1C[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000004540332 570851397 /nfs/dbraw/zinc/85/13/97/570851397.db2.gz WUDBIORGCCUMQZ-SFHVURJKSA-N 0 2 395.455 4.063 50 10 GICALN CCCCC(=O)N[C@H](c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002488173 817391000 /nfs/dbraw/zinc/39/10/00/817391000.db2.gz XUNLIRPMLDFKJY-KRWDZBQOSA-N 0 2 385.445 4.306 50 10 GICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)c(F)c3)C2=O)cc1 ZINC000001274603 212233782 /nfs/dbraw/zinc/23/37/82/212233782.db2.gz GPINXXXCYYBGLP-SFQUDFHCSA-N 0 2 393.418 4.241 50 10 GICALN COc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2Cl)cc1 ZINC000000851474 212189672 /nfs/dbraw/zinc/18/96/72/212189672.db2.gz WNBLCJJHDTUIHY-UHFFFAOYSA-N 0 2 382.652 4.162 50 10 GICALN O=S(=O)(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(F)cc1F ZINC000057721479 222036015 /nfs/dbraw/zinc/03/60/15/222036015.db2.gz KPECMNBHCFMUCP-UHFFFAOYSA-N 0 2 388.367 4.167 50 10 GICALN C[C@@H]1C[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)coc32)C[C@@H](C)O1 ZINC000019791817 570219531 /nfs/dbraw/zinc/21/95/31/570219531.db2.gz DWAXRXHFYJTINV-ZIAGYGMSSA-N 0 2 399.874 4.428 50 10 GICALN CCC(=O)N[C@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684872 570392967 /nfs/dbraw/zinc/39/29/67/570392967.db2.gz WFKSFBVFFZAAHH-QGZVFWFLSA-N 0 2 385.807 4.118 50 10 GICALN