smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(Cl)cc1 ZINC000408963695 530039765 /nfs/dbraw/zinc/03/97/65/530039765.db2.gz ONLFWJWGNVEQDS-ZMMCEODWSA-N 0 2 389.820 4.188 40 30 GIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000008815988 204290771 /nfs/dbraw/zinc/29/07/71/204290771.db2.gz UGEIOKUWOFYKQB-QCLNCQLRSA-N 0 2 381.501 4.202 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)cc1 ZINC000101650774 523875113 /nfs/dbraw/zinc/87/51/13/523875113.db2.gz WRSZFGMVZALZFZ-VCGVYRDQSA-N 0 2 395.528 4.456 40 30 GIEBLN O=C(CC1S/C(=N/c2ccccc2)N(C2CC2)C1=O)Nc1cccc(Cl)c1 ZINC000102962177 527144336 /nfs/dbraw/zinc/14/43/36/527144336.db2.gz WVLFWOBWGYOGDY-OLRQPGBRSA-N 0 2 399.903 4.463 40 30 GIEBLN O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C2CC2)C1=O)Nc1cccc(Cl)c1 ZINC000102962177 527144352 /nfs/dbraw/zinc/14/43/52/527144352.db2.gz WVLFWOBWGYOGDY-OLRQPGBRSA-N 0 2 399.903 4.463 40 30 GIEBLN O=C(C[C@H]1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Cl)cc1 ZINC000002589873 527186152 /nfs/dbraw/zinc/18/61/52/527186152.db2.gz OTXXXOCLUVZRFE-DFMHBSKISA-N 0 2 397.887 4.200 40 30 GIEBLN O=C(CC1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Cl)cc1 ZINC000002589873 527186168 /nfs/dbraw/zinc/18/61/68/527186168.db2.gz OTXXXOCLUVZRFE-DFMHBSKISA-N 0 2 397.887 4.200 40 30 GIEBLN COc1cc(Cl)c(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000136431413 570496816 /nfs/dbraw/zinc/49/68/16/570496816.db2.gz WKWDOIBJOXROHK-GIHWDFNMSA-N 0 2 380.878 4.232 40 30 GIEBLN O=C1N/C(=N/c2cccc3ccccc32)S/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000006829887 206220191 /nfs/dbraw/zinc/22/01/91/206220191.db2.gz OXUGXWWTPMVFGM-WOJGMQOQSA-N 0 2 391.408 4.345 40 30 GIEBLN Cc1ccccc1/N=C1/SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000101649908 525042515 /nfs/dbraw/zinc/04/25/15/525042515.db2.gz NEEWPNYXSMQXEI-BFQBXFRASA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccccc1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000101649908 525042523 /nfs/dbraw/zinc/04/25/23/525042523.db2.gz NEEWPNYXSMQXEI-BFQBXFRASA-N 0 2 381.501 4.202 40 30 GIEBLN COc1ccc(/C=C\C(=O)c2c(O)c(Br)c(OC)cc2OC)cc1 ZINC000017328284 523431712 /nfs/dbraw/zinc/43/17/12/523431712.db2.gz ATIOPZIMMBXWPT-TWGQIWQCSA-N 0 2 393.233 4.077 40 30 GIEBLN C=CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000408981612 527363234 /nfs/dbraw/zinc/36/32/34/527363234.db2.gz BZRCCNNKVWQFAN-ZHZULCJRSA-N 0 2 399.450 4.056 40 30 GIEBLN C/C(=N\O)c1sc(Br)c(Br)c1Br ZINC000096525477 570755853 /nfs/dbraw/zinc/75/58/53/570755853.db2.gz XLORCBPWSYOERD-WTDSWWLTSA-N 0 2 377.883 4.234 40 30 GIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1O ZINC000038162072 821094781 /nfs/dbraw/zinc/09/47/81/821094781.db2.gz PFXPMZMUTXWDDU-AQTBWJFISA-N 0 2 376.412 4.190 40 30 GIEBLN CCCC/N=C1\SC(CC(=O)Nc2ccc(F)cc2)C(=O)N1CCCC ZINC000100918870 519887424 /nfs/dbraw/zinc/88/74/24/519887424.db2.gz YWASONMCGVRIGU-BSBNDGSWSA-N 0 2 379.501 4.055 40 30 GIEBLN CCCC/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CCCC ZINC000100918870 519887426 /nfs/dbraw/zinc/88/74/26/519887426.db2.gz YWASONMCGVRIGU-BSBNDGSWSA-N 0 2 379.501 4.055 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3C)C(=O)N2C)cc1 ZINC000101650809 523875867 /nfs/dbraw/zinc/87/58/67/523875867.db2.gz BGPVMXFKAFLVCZ-KHOFPDMRSA-N 0 2 381.501 4.148 40 30 GIEBLN Cc1ccccc1/N=C1/SC(CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101651215 525042356 /nfs/dbraw/zinc/04/23/56/525042356.db2.gz IDGYLGSOGMYVIV-MLSMKVKPSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101651215 525042365 /nfs/dbraw/zinc/04/23/65/525042365.db2.gz IDGYLGSOGMYVIV-MLSMKVKPSA-N 0 2 381.501 4.202 40 30 GIEBLN N=C1SC(=Cc2cc(Br)ccc2O)C(O)=C1c1nccs1 ZINC000136311764 570495920 /nfs/dbraw/zinc/49/59/20/570495920.db2.gz WOWLWWZFGIYJBK-MPFDYLAPSA-N 0 2 381.276 4.029 40 30 GIEBLN Oc1c(Cl)cc(Cl)cc1/C=N\NC(=S)N[C@H]1CCc2ccccc21 ZINC000016919402 570934885 /nfs/dbraw/zinc/93/48/85/570934885.db2.gz VUSKLHYALKQAMN-CIYLQVQQSA-N 0 2 380.300 4.185 40 30 GIEBLN Cc1nc(Cl)nc([C@@H](C#N)c2nc3ccccc3s2)c1Br ZINC000003128847 817418304 /nfs/dbraw/zinc/41/83/04/817418304.db2.gz LVZMYAIWCYSECQ-MRVPVSSYSA-N 0 2 379.670 4.466 40 30 GIEBLN CCOc1ccc(N=C2NC(=O)[C@H](CC(=O)c3ccc(Cl)cc3)S2)cc1 ZINC000016754309 520861185 /nfs/dbraw/zinc/86/11/85/520861185.db2.gz VAGWXKGRYKCILR-KRWDZBQOSA-N 0 2 388.876 4.231 40 30 GIEBLN CCOc1ccc(N=C2NC(=O)C(CC(=O)c3ccc(Cl)cc3)S2)cc1 ZINC000016754309 520861189 /nfs/dbraw/zinc/86/11/89/520861189.db2.gz VAGWXKGRYKCILR-KRWDZBQOSA-N 0 2 388.876 4.231 40 30 GIEBLN CCOc1ccc(N=C2NC(=O)[C@@H](CC(=O)c3ccc(Cl)cc3)S2)cc1 ZINC000016754307 520861546 /nfs/dbraw/zinc/86/15/46/520861546.db2.gz VAGWXKGRYKCILR-QGZVFWFLSA-N 0 2 388.876 4.231 40 30 GIEBLN CCOc1ccc(N=C2NC(=O)C(CC(=O)c3ccc(Cl)cc3)S2)cc1 ZINC000016754307 520861558 /nfs/dbraw/zinc/86/15/58/520861558.db2.gz VAGWXKGRYKCILR-QGZVFWFLSA-N 0 2 388.876 4.231 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C)cc1 ZINC000101650744 523874696 /nfs/dbraw/zinc/87/46/96/523874696.db2.gz DXLYXVVYUDPTLD-CCWVLBSLSA-N 0 2 395.528 4.456 40 30 GIEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3C)C(=O)N2C)cc1C ZINC000054979076 525971104 /nfs/dbraw/zinc/97/11/04/525971104.db2.gz QZQSOYGWLAUNRS-VEGAHXMMSA-N 0 2 381.501 4.202 40 30 GIEBLN CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409036686 528175514 /nfs/dbraw/zinc/17/55/14/528175514.db2.gz LIYZUMHLBRUQRW-UHFFFAOYSA-N 0 2 396.443 4.124 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)c(C)c3)C(=O)N2C)cc1 ZINC000101650756 523874885 /nfs/dbraw/zinc/87/48/85/523874885.db2.gz HDQPDJPOLYHNGH-RSTPCFTMSA-N 0 2 395.528 4.456 40 30 GIEBLN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1C ZINC000101651124 524880198 /nfs/dbraw/zinc/88/01/98/524880198.db2.gz MTNFYUOFQQVUIM-UFIXSJTLSA-N 0 2 387.892 4.239 40 30 GIEBLN Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C ZINC000101651124 524880212 /nfs/dbraw/zinc/88/02/12/524880212.db2.gz MTNFYUOFQQVUIM-UFIXSJTLSA-N 0 2 387.892 4.239 40 30 GIEBLN Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1 ZINC000059224274 230942845 /nfs/dbraw/zinc/94/28/45/230942845.db2.gz LXZSMVCZJURMNJ-CHHVJCJISA-N 0 2 389.820 4.154 40 30 GIEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408538183 231055391 /nfs/dbraw/zinc/05/53/91/231055391.db2.gz YYQNADGTHNNWEE-QGZVFWFLSA-N 0 2 391.814 4.095 40 30 GIEBLN N#C[C@@H](C(=O)C(=O)NC1C2CC3CC(C2)CC1C3)c1c(Cl)cccc1Cl ZINC000001613834 570266023 /nfs/dbraw/zinc/26/60/23/570266023.db2.gz UORPQFNFXXOTQB-INBLFIHXSA-N 0 2 391.298 4.111 40 30 GIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(N4CCCCC4)o3)SC2=N)s1 ZINC000136583069 570496849 /nfs/dbraw/zinc/49/68/49/570496849.db2.gz JTTLQUCQNBRYMZ-OPIFLLQFSA-N 0 2 388.518 4.102 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)c(C)c3)C(=O)N2C)cc1 ZINC000101650752 523874720 /nfs/dbraw/zinc/87/47/20/523874720.db2.gz HDQPDJPOLYHNGH-DRGFOCDESA-N 0 2 395.528 4.456 40 30 GIEBLN Cc1ccccc1/N=C1/SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000101649903 525042059 /nfs/dbraw/zinc/04/20/59/525042059.db2.gz NEEWPNYXSMQXEI-SIUCFOQUSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000101649903 525042069 /nfs/dbraw/zinc/04/20/69/525042069.db2.gz NEEWPNYXSMQXEI-SIUCFOQUSA-N 0 2 381.501 4.202 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3)C(=O)N2C)cc1 ZINC000101650812 523875247 /nfs/dbraw/zinc/87/52/47/523875247.db2.gz VEIBAXDVYDCVOL-MLSMKVKPSA-N 0 2 381.501 4.148 40 30 GIEBLN CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408907013 528944792 /nfs/dbraw/zinc/94/47/92/528944792.db2.gz FXXHLWXMWLFWRJ-KRICTJEJSA-N 0 2 383.429 4.233 40 30 GIEBLN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1Br ZINC000137372160 570499239 /nfs/dbraw/zinc/49/92/39/570499239.db2.gz CGFGQQNHCLVLQD-LVUZNEBMSA-N 0 2 395.303 4.332 40 30 GIEBLN Cc1nc(Cl)nc([C@H](C#N)c2nc3ccccc3s2)c1Br ZINC000003128848 570677031 /nfs/dbraw/zinc/67/70/31/570677031.db2.gz LVZMYAIWCYSECQ-QMMMGPOBSA-N 0 2 379.670 4.466 40 30 GIEBLN Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3O)S2)cc1 ZINC000408964063 231137112 /nfs/dbraw/zinc/13/71/12/231137112.db2.gz FOHRHHHOESHAID-VGOFMYFVSA-N 0 2 389.820 4.154 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)cc3)C(=O)N2C)cc1 ZINC000101650819 523874913 /nfs/dbraw/zinc/87/49/13/523874913.db2.gz COCLDVJSNZEWJZ-MLSMKVKPSA-N 0 2 381.501 4.148 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)cc1 ZINC000101650768 523875095 /nfs/dbraw/zinc/87/50/95/523875095.db2.gz WRSZFGMVZALZFZ-CWJYSFMFSA-N 0 2 395.528 4.456 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3)C(=O)N2C)cc1 ZINC000101650815 523875499 /nfs/dbraw/zinc/87/54/99/523875499.db2.gz VEIBAXDVYDCVOL-QCLNCQLRSA-N 0 2 381.501 4.148 40 30 GIEBLN Cc1ccc(N=Cc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1 ZINC000005543289 570444776 /nfs/dbraw/zinc/44/47/76/570444776.db2.gz FINYSLVZLFHIAU-GIDSKACHSA-N 0 2 376.372 4.025 40 30 GIEBLN CCCCCCCCCCCCC/C=C/[C@H](O)[C@H]([NH3+])CO[P@@](=O)([O-])O ZINC000040164194 570595927 /nfs/dbraw/zinc/59/59/27/570595927.db2.gz DUYSYHSSBDVJSM-MCXRAWCPSA-N 0 2 379.478 4.041 40 30 endogenous,in-man GIEBLN CCCCCCCCCCCCC/C=C/[C@H](O)[C@H]([NH3+])CO[P@](=O)([O-])O ZINC000040164194 570595931 /nfs/dbraw/zinc/59/59/31/570595931.db2.gz DUYSYHSSBDVJSM-MCXRAWCPSA-N 0 2 379.478 4.041 40 30 endogenous,in-man GIEBLN Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1CCc2ccccc21 ZINC000001709435 206390768 /nfs/dbraw/zinc/39/07/68/206390768.db2.gz VUSKLHYALKQAMN-UPWAIKHBSA-N 0 2 380.300 4.185 40 30 GIEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3cc(OC)c(OC)c(OC)c3)nc1-2 ZINC000409048405 533273843 /nfs/dbraw/zinc/27/38/43/533273843.db2.gz SUXPINOJXHEUFJ-JJFYIABZSA-N 0 2 396.468 4.499 40 30 GIEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3ccccc3C)N(C)C2=O)c1 ZINC000101651201 524139105 /nfs/dbraw/zinc/13/91/05/524139105.db2.gz VDFLWFNHMWXBMP-MLSMKVKPSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c1 ZINC000101651201 524139134 /nfs/dbraw/zinc/13/91/34/524139134.db2.gz VDFLWFNHMWXBMP-MLSMKVKPSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)c1 ZINC000101650936 524155913 /nfs/dbraw/zinc/15/59/13/524155913.db2.gz IJEKHIJYAMSLRV-VEGAHXMMSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)c1 ZINC000101650936 524155924 /nfs/dbraw/zinc/15/59/24/524155924.db2.gz IJEKHIJYAMSLRV-VEGAHXMMSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccccc1/N=C1/SC(CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101651218 525041178 /nfs/dbraw/zinc/04/11/78/525041178.db2.gz IDGYLGSOGMYVIV-QCLNCQLRSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101651218 525041193 /nfs/dbraw/zinc/04/11/93/525041193.db2.gz IDGYLGSOGMYVIV-QCLNCQLRSA-N 0 2 381.501 4.202 40 30 GIEBLN CC(C)N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408912229 528968806 /nfs/dbraw/zinc/96/88/06/528968806.db2.gz PLWPUCVOJUKUAK-KRICTJEJSA-N 0 2 383.429 4.313 40 30 GIEBLN CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H]([NH3+])CO[P@@](=O)([O-])O ZINC000032785912 570513918 /nfs/dbraw/zinc/51/39/18/570513918.db2.gz DUYSYHSSBDVJSM-DNWQSSKHSA-N 0 2 379.478 4.041 40 30 endogenous,in-man GIEBLN CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H]([NH3+])CO[P@](=O)([O-])O ZINC000032785912 570513921 /nfs/dbraw/zinc/51/39/21/570513921.db2.gz DUYSYHSSBDVJSM-DNWQSSKHSA-N 0 2 379.478 4.041 40 30 endogenous,in-man GIEBLN C=CCSc1nnc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)s1 ZINC000224232502 570383711 /nfs/dbraw/zinc/38/37/11/570383711.db2.gz FXVFLKFKAAVBSU-UHFFFAOYSA-N 0 2 396.346 4.065 40 30 GIEBLN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(I)cn1 ZINC000005331428 570434250 /nfs/dbraw/zinc/43/42/50/570434250.db2.gz DHSDDMMGEOQXGX-FZSIALSZSA-N 0 2 393.011 4.449 40 30 GIEBLN Oc1c(Cl)cc(Cl)cc1/C=N\NC(=S)N[C@@H]1CCc2ccccc21 ZINC000016919397 570934857 /nfs/dbraw/zinc/93/48/57/570934857.db2.gz VUSKLHYALKQAMN-WJHPISCYSA-N 0 2 380.300 4.185 40 30 GIEBLN N=C1SC(=Cc2ccc(O)c(Br)c2)C(O)=C1c1nccs1 ZINC000137608662 571048708 /nfs/dbraw/zinc/04/87/08/571048708.db2.gz MPIVTHIJCGLKFG-MPFDYLAPSA-N 0 2 381.276 4.029 40 30 GIEBLN Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1CCc2ccccc21 ZINC000001709437 206390565 /nfs/dbraw/zinc/39/05/65/206390565.db2.gz VUSKLHYALKQAMN-FULVDIRDSA-N 0 2 380.300 4.185 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3C)C(=O)N2C)cc1 ZINC000101650778 523875007 /nfs/dbraw/zinc/87/50/07/523875007.db2.gz JIIBMUKUYYJQJF-CWJYSFMFSA-N 0 2 395.528 4.456 40 30 GIEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C)c1 ZINC000101650926 524155449 /nfs/dbraw/zinc/15/54/49/524155449.db2.gz FISYBZGAKJTAAC-SIUCFOQUSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2C)c1 ZINC000101650926 524155453 /nfs/dbraw/zinc/15/54/53/524155453.db2.gz FISYBZGAKJTAAC-SIUCFOQUSA-N 0 2 381.501 4.202 40 30 GIEBLN CCCCCOc1ccc(C2=NOC(=O)/C2=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000100245462 520252080 /nfs/dbraw/zinc/25/20/80/520252080.db2.gz DJDBMWXQOKCGDG-AQTBWJFISA-N 0 2 396.399 4.214 40 30 biogenic,in-vitro GIEBLN O=C(CC1S/C(=N/c2ccccc2)N(C2CC2)C1=O)Nc1cccc(Cl)c1 ZINC000102962180 527184051 /nfs/dbraw/zinc/18/40/51/527184051.db2.gz WVLFWOBWGYOGDY-LRWZUSMTSA-N 0 2 399.903 4.463 40 30 GIEBLN O=C(C[C@H]1S/C(=N/c2ccccc2)N(C2CC2)C1=O)Nc1cccc(Cl)c1 ZINC000102962180 527184058 /nfs/dbraw/zinc/18/40/58/527184058.db2.gz WVLFWOBWGYOGDY-LRWZUSMTSA-N 0 2 399.903 4.463 40 30 GIEBLN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)S/C1=N/c1ccc(F)cc1 ZINC000409224046 528944765 /nfs/dbraw/zinc/94/47/65/528944765.db2.gz HGFAAOVYHJQWIG-WOLOTKMDSA-N 0 2 387.392 4.063 40 30 GIEBLN C=CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000083297175 570462824 /nfs/dbraw/zinc/46/28/24/570462824.db2.gz VWWPSMKDTFAGOC-FOWTUZBSSA-N 0 2 382.803 4.412 40 30 GIEBLN N=C1SC(=Cc2cc(Br)ccc2O)C(O)=C1c1nccs1 ZINC000034895810 821063371 /nfs/dbraw/zinc/06/33/71/821063371.db2.gz WOWLWWZFGIYJBK-JHLMFHBZSA-N 0 2 381.276 4.029 40 30 GIEBLN Cc1cc(C)cc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)c1 ZINC000408963044 231136322 /nfs/dbraw/zinc/13/63/22/231136322.db2.gz LVZLGZPRLNWOSM-CRURURDBSA-N 0 2 383.429 4.151 40 30 GIEBLN COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1 ZINC000014811033 522782301 /nfs/dbraw/zinc/78/23/01/522782301.db2.gz IVKGLRZLTNXWKF-VAWYXSNFSA-N 0 2 376.408 4.299 40 30 biogenic,in-vitro GIEBLN O=[N+]([O-])c1ccc(O)c(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 ZINC000036022875 570550919 /nfs/dbraw/zinc/55/09/19/570550919.db2.gz VYRSVYHYVJKUIN-OZDWGKQUSA-N 0 2 397.206 4.322 40 30 GIEBLN Oc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000408931169 231133371 /nfs/dbraw/zinc/13/33/71/231133371.db2.gz HYNDWHPUEWZSJG-RGVLZGJSSA-N 0 2 395.684 4.395 40 30 GIEBLN CCCC/N=C1\SC(CC(=O)Nc2ccc(F)cc2)C(=O)N1CCCC ZINC000100918867 519887500 /nfs/dbraw/zinc/88/75/00/519887500.db2.gz YWASONMCGVRIGU-XOMICKMZSA-N 0 2 379.501 4.055 40 30 GIEBLN CCCC/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CCCC ZINC000100918867 519887502 /nfs/dbraw/zinc/88/75/02/519887502.db2.gz YWASONMCGVRIGU-XOMICKMZSA-N 0 2 379.501 4.055 40 30 GIEBLN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2CCC#N)cc1 ZINC000014607834 570893691 /nfs/dbraw/zinc/89/36/91/570893691.db2.gz KMYLRDNWIZGBBS-UHFFFAOYSA-N 0 2 376.441 4.319 40 30 GIEBLN COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2CCC#N)cc1 ZINC000014607834 570893695 /nfs/dbraw/zinc/89/36/95/570893695.db2.gz KMYLRDNWIZGBBS-UHFFFAOYSA-N 0 2 376.441 4.319 40 30 GIEBLN CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(F)cc1 ZINC000408965611 528943279 /nfs/dbraw/zinc/94/32/79/528943279.db2.gz WHDTYEUBTRRLCV-UDIJICLVSA-N 0 2 387.392 4.063 40 30 GIEBLN CCCCC(=O)Nc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1OC ZINC000032115384 519913960 /nfs/dbraw/zinc/91/39/60/519913960.db2.gz LCPZNDUDZHYTGM-CIAFOILYSA-N 0 2 385.420 4.497 40 30 GIEBLN CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)S/C1=N/c1ccc(F)cc1 ZINC000409241991 528945583 /nfs/dbraw/zinc/94/55/83/528945583.db2.gz ZRBKLZZLVNOHKG-ZYVCTYRMSA-N 0 2 387.392 4.063 40 30 GIEBLN COc1c(Cc2cccc(O)c2O)c(O)cc(O)c1C(=O)/C=C/c1ccccc1 ZINC000031167284 820757799 /nfs/dbraw/zinc/75/77/99/820757799.db2.gz NXSCEUJCYRKPSK-ZHACJKMWSA-N 0 2 392.407 4.005 40 30 biogenic,in-vitro GIEBLN O=[N+]([O-])c1cccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1O ZINC000408731612 231107359 /nfs/dbraw/zinc/10/73/59/231107359.db2.gz MHOHUOBMGLVFSU-OZDWGKQUSA-N 0 2 397.206 4.322 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)cc3)C(=O)N2C)cc1 ZINC000101650824 523874983 /nfs/dbraw/zinc/87/49/83/523874983.db2.gz COCLDVJSNZEWJZ-QCLNCQLRSA-N 0 2 381.501 4.148 40 30 GIEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3ccccc3C)N(C)C2=O)c1 ZINC000101651197 524139439 /nfs/dbraw/zinc/13/94/39/524139439.db2.gz VDFLWFNHMWXBMP-QCLNCQLRSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c1 ZINC000101651197 524139448 /nfs/dbraw/zinc/13/94/48/524139448.db2.gz VDFLWFNHMWXBMP-QCLNCQLRSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3C)C(=O)N2C)c1 ZINC000101650949 524155852 /nfs/dbraw/zinc/15/58/52/524155852.db2.gz LQHFURDYYZKMEF-KHOFPDMRSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3cccc(C)c3C)C(=O)N2C)c1 ZINC000101650949 524155860 /nfs/dbraw/zinc/15/58/60/524155860.db2.gz LQHFURDYYZKMEF-KHOFPDMRSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000100261197 525091075 /nfs/dbraw/zinc/09/10/75/525091075.db2.gz SIEIFUCVPFCLTD-MLSMKVKPSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000100261197 525091088 /nfs/dbraw/zinc/09/10/88/525091088.db2.gz SIEIFUCVPFCLTD-MLSMKVKPSA-N 0 2 381.501 4.202 40 30 GIEBLN CCCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408913900 528163322 /nfs/dbraw/zinc/16/33/22/528163322.db2.gz VAKFMYDLMQVLEZ-QHHAONBESA-N 0 2 383.429 4.314 40 30 GIEBLN O=C1Nc2ccccc2C1=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000017221848 210208382 /nfs/dbraw/zinc/20/83/82/210208382.db2.gz FAHXHAUCRKEVJE-UHFFFAOYSA-N 0 2 389.267 4.307 40 30 GIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000100261189 525091968 /nfs/dbraw/zinc/09/19/68/525091968.db2.gz SIEIFUCVPFCLTD-QCLNCQLRSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000100261189 525091978 /nfs/dbraw/zinc/09/19/78/525091978.db2.gz SIEIFUCVPFCLTD-QCLNCQLRSA-N 0 2 381.501 4.202 40 30 GIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OC ZINC000059135043 570650129 /nfs/dbraw/zinc/65/01/29/570650129.db2.gz JVZTWUZYYXXYNZ-SFQUDFHCSA-N 0 2 380.375 4.070 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3cc(C)ccc3C)C(=O)N2C)cc1 ZINC000101650763 523875139 /nfs/dbraw/zinc/87/51/39/523875139.db2.gz GXUNUVIHUJIANH-VCGVYRDQSA-N 0 2 395.528 4.456 40 30 GIEBLN Cc1cc(C)c(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)c(C)c1 ZINC000408964289 231137614 /nfs/dbraw/zinc/13/76/14/231137614.db2.gz QOJLDHDJYWPWGR-LXBZPWOBSA-N 0 2 397.456 4.459 40 30 GIEBLN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1 ZINC000020315026 210328036 /nfs/dbraw/zinc/32/80/36/210328036.db2.gz VEDFWBLKXGLCMN-DGXIYAMASA-N 0 2 382.419 4.264 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C)cc1 ZINC000101650749 523875914 /nfs/dbraw/zinc/87/59/14/523875914.db2.gz DXLYXVVYUDPTLD-KGNHYALCSA-N 0 2 395.528 4.456 40 30 GIEBLN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1C ZINC000101651122 524878380 /nfs/dbraw/zinc/87/83/80/524878380.db2.gz MTNFYUOFQQVUIM-QKDOTCOFSA-N 0 2 387.892 4.239 40 30 GIEBLN Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C ZINC000101651122 524878392 /nfs/dbraw/zinc/87/83/92/524878392.db2.gz MTNFYUOFQQVUIM-QKDOTCOFSA-N 0 2 387.892 4.239 40 30 GIEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3C)C(=O)N2C)cc1C ZINC000054979075 525971017 /nfs/dbraw/zinc/97/10/17/525971017.db2.gz QZQSOYGWLAUNRS-KHOFPDMRSA-N 0 2 381.501 4.202 40 30 GIEBLN O=C(C=C(O)C(=O)Nc1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000100252145 527593254 /nfs/dbraw/zinc/59/32/54/527593254.db2.gz XVBMUSVDSOUATD-DHDCSXOGSA-N 0 2 380.625 4.366 40 30 GIEBLN N=C1SC(=Cc2ccc(O)c(Br)c2)C(O)=C1c1nccs1 ZINC000108922674 570769654 /nfs/dbraw/zinc/76/96/54/570769654.db2.gz MPIVTHIJCGLKFG-JHLMFHBZSA-N 0 2 381.276 4.029 40 30 GIEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3C)C(=O)N2C)c1 ZINC000101650943 524155767 /nfs/dbraw/zinc/15/57/67/524155767.db2.gz LQHFURDYYZKMEF-VEGAHXMMSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(C)c3C)C(=O)N2C)c1 ZINC000101650943 524155776 /nfs/dbraw/zinc/15/57/76/524155776.db2.gz LQHFURDYYZKMEF-VEGAHXMMSA-N 0 2 381.501 4.202 40 30 GIEBLN N#CCOc1cccc(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c1 ZINC000006225050 570472643 /nfs/dbraw/zinc/47/26/43/570472643.db2.gz ONDWITWIULYQFS-NTEUORMPSA-N 0 2 388.210 4.197 40 30 GIEBLN O=C(C[C@@H]1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Cl)cc1 ZINC000016739658 570932211 /nfs/dbraw/zinc/93/22/11/570932211.db2.gz OTXXXOCLUVZRFE-UTIZNNRUSA-N 0 2 397.887 4.200 40 30 GIEBLN O=C(CC1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Cl)cc1 ZINC000016739658 570932214 /nfs/dbraw/zinc/93/22/14/570932214.db2.gz OTXXXOCLUVZRFE-UTIZNNRUSA-N 0 2 397.887 4.200 40 30 GIEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408538182 231055136 /nfs/dbraw/zinc/05/51/36/231055136.db2.gz YYQNADGTHNNWEE-KRWDZBQOSA-N 0 2 391.814 4.095 40 30 GIEBLN C=CCSc1nnc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)s1 ZINC000222606999 519090717 /nfs/dbraw/zinc/09/07/17/519090717.db2.gz CKZBXBOSWXORIA-UHFFFAOYSA-N 0 2 399.563 4.057 40 30 GIEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)c1 ZINC000101650939 524155331 /nfs/dbraw/zinc/15/53/31/524155331.db2.gz IJEKHIJYAMSLRV-KHOFPDMRSA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)c1 ZINC000101650939 524155336 /nfs/dbraw/zinc/15/53/36/524155336.db2.gz IJEKHIJYAMSLRV-KHOFPDMRSA-N 0 2 381.501 4.202 40 30 GIEBLN N#CCCN1N=C(c2ccccc2)/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000013914408 221293028 /nfs/dbraw/zinc/29/30/28/221293028.db2.gz WCRNUGSBNVJVBK-ZROIWOOFSA-N 0 2 386.238 4.243 40 30 GIEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(OC)c([N+](=O)[O-])c3)nc1-2 ZINC000409045049 533274334 /nfs/dbraw/zinc/27/43/34/533274334.db2.gz XWLFJINTDLLHRB-JMIUGGIZSA-N 0 2 381.413 4.390 40 30 GIEBLN CC(C)/N=C1\S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)N1C(C)C ZINC000409202219 527387017 /nfs/dbraw/zinc/38/70/17/527387017.db2.gz QHBAFYCJDFTTHF-JTGLAQNZSA-N 0 2 383.857 4.043 40 30 GIEBLN CCc1nnc(C2=C(O)C(=Cc3cc(Cl)ccc3OC)SC2=N)s1 ZINC000135863620 570492874 /nfs/dbraw/zinc/49/28/74/570492874.db2.gz GIJHBFPGKDFVET-YKWRUIJSSA-N 0 2 379.894 4.180 40 30 GIEBLN CCc1ccccc1/N=C1\S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C ZINC000408913678 529563778 /nfs/dbraw/zinc/56/37/78/529563778.db2.gz NILFRDQYSWQZCR-KRICTJEJSA-N 0 2 383.429 4.097 40 30 GIEBLN CC(C)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3)C(=O)N2C)cc1 ZINC000101650662 519834312 /nfs/dbraw/zinc/83/43/12/519834312.db2.gz FQNWMKANXXVQKQ-QCLNCQLRSA-N 0 2 381.501 4.400 40 30 GIEBLN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H]([NH3+])CO[P@@](=O)([O-])O ZINC000036178158 519986964 /nfs/dbraw/zinc/98/69/64/519986964.db2.gz DUYSYHSSBDVJSM-NVGHFZOBSA-N 0 2 379.478 4.041 40 30 endogenous,in-man GIEBLN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H]([NH3+])CO[P@](=O)([O-])O ZINC000036178158 519986968 /nfs/dbraw/zinc/98/69/68/519986968.db2.gz DUYSYHSSBDVJSM-NVGHFZOBSA-N 0 2 379.478 4.041 40 30 endogenous,in-man GIEBLN N#C[C@H](C(=O)C(=O)NC1C2CC3CC(C2)CC1C3)c1c(Cl)cccc1Cl ZINC000006500122 570481937 /nfs/dbraw/zinc/48/19/37/570481937.db2.gz UORPQFNFXXOTQB-UKITTYSFSA-N 0 2 391.298 4.111 40 30 GIEBLN O=C(CC1S/C(=N\c2ccccc2Cl)NC1=O)Nc1ccc(Cl)cc1 ZINC000006513920 570482273 /nfs/dbraw/zinc/48/22/73/570482273.db2.gz NMVHQGBRMUKTAN-AWEZNQCLSA-N 0 2 394.283 4.241 40 30 GIEBLN O=C(C[C@@H]1S/C(=N\c2ccccc2Cl)NC1=O)Nc1ccc(Cl)cc1 ZINC000006513920 570482275 /nfs/dbraw/zinc/48/22/75/570482275.db2.gz NMVHQGBRMUKTAN-AWEZNQCLSA-N 0 2 394.283 4.241 40 30 GIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(Br)cc3)SC2=N)s1 ZINC000137199449 570498481 /nfs/dbraw/zinc/49/84/81/570498481.db2.gz PGSOGFPVEFKIJS-LNYDFZRASA-N 0 2 394.319 4.281 40 30 GIEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C)c1 ZINC000101650931 524155156 /nfs/dbraw/zinc/15/51/56/524155156.db2.gz FISYBZGAKJTAAC-BFQBXFRASA-N 0 2 381.501 4.202 40 30 GIEBLN Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2C)c1 ZINC000101650931 524155173 /nfs/dbraw/zinc/15/51/73/524155173.db2.gz FISYBZGAKJTAAC-BFQBXFRASA-N 0 2 381.501 4.202 40 30 GIEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408804183 526895830 /nfs/dbraw/zinc/89/58/30/526895830.db2.gz CXASWTURPJQDKE-HMMYKYKNSA-N 0 2 398.418 4.071 40 30 GIEBLN CC/N=C1/S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1CC ZINC000408929876 528829597 /nfs/dbraw/zinc/82/95/97/528829597.db2.gz PECFTZPRDWPMKK-SQNOIRBYSA-N 0 2 389.702 4.120 40 30 GIEBLN O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Br)c(N3CCCC3)o2)c1 ZINC000059678421 570660880 /nfs/dbraw/zinc/66/08/80/570660880.db2.gz BARDDHGFTNGNFU-RQZCQDPDSA-N 0 2 380.198 4.007 40 30 GIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000008815989 221060121 /nfs/dbraw/zinc/06/01/21/221060121.db2.gz UGEIOKUWOFYKQB-MLSMKVKPSA-N 0 2 381.501 4.202 40 30 GIEBLN CC(C)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3)C(=O)N2C)cc1 ZINC000101650655 519834271 /nfs/dbraw/zinc/83/42/71/519834271.db2.gz FQNWMKANXXVQKQ-MLSMKVKPSA-N 0 2 381.501 4.400 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3C)C(=O)N2C)cc1 ZINC000101650801 523875467 /nfs/dbraw/zinc/87/54/67/523875467.db2.gz BGPVMXFKAFLVCZ-VEGAHXMMSA-N 0 2 381.501 4.148 40 30 GIEBLN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1 ZINC000020315029 570252123 /nfs/dbraw/zinc/25/21/23/570252123.db2.gz VEDFWBLKXGLCMN-TWLJRWAQSA-N 0 2 382.419 4.264 40 30 GIEBLN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(Cl)c1O ZINC000135934993 570493664 /nfs/dbraw/zinc/49/36/64/570493664.db2.gz HITPHDHONRNZNT-HWWZCSJCSA-N 0 2 380.878 4.319 40 30 GIEBLN CCc1ccccc1/N=C1\S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1CC ZINC000408912747 529563946 /nfs/dbraw/zinc/56/39/46/529563946.db2.gz LRMGQTUKOIHMIO-KDWIEBRMSA-N 0 2 397.456 4.487 40 30 GIEBLN COc1cc(Br)c(O)c(C=NNc2nc3ccccc3s2)c1 ZINC000408590237 533487873 /nfs/dbraw/zinc/48/78/73/533487873.db2.gz OHRHDVMOQITIKT-CAOOACKPSA-N 0 2 378.251 4.219 40 30 GIEBLN COC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 ZINC000008205604 570524210 /nfs/dbraw/zinc/52/42/10/570524210.db2.gz YZLASFLZFWZQPZ-OEAKJJBVSA-N 0 2 390.395 4.428 40 30 GIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/N=C2/c3ccccc3-c3nc4ccccc4nc32)c1 ZINC000059488022 570658265 /nfs/dbraw/zinc/65/82/65/570658265.db2.gz QYDFLWSTCNCMKD-MEMCAEINSA-N 0 2 395.378 4.096 40 30 GIEBLN COc1ccc(/C=C/C(=O)c2c(O)c(Br)c(OC)cc2OC)cc1 ZINC000004805177 570897288 /nfs/dbraw/zinc/89/72/88/570897288.db2.gz ATIOPZIMMBXWPT-RMKNXTFCSA-N 0 2 393.233 4.077 40 30 GIEBLN Cc1ccc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1C ZINC000408964321 231137020 /nfs/dbraw/zinc/13/70/20/231137020.db2.gz QSRKHDNXYFZTFP-CRURURDBSA-N 0 2 383.429 4.151 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3C)C(=O)N2C)cc1 ZINC000101650784 523875292 /nfs/dbraw/zinc/87/52/92/523875292.db2.gz JIIBMUKUYYJQJF-VCGVYRDQSA-N 0 2 395.528 4.456 40 30 GIEBLN Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1 ZINC000408855854 231122915 /nfs/dbraw/zinc/12/29/15/231122915.db2.gz FIRACSNPLUPRAK-NVNXTCNLSA-N 0 2 389.820 4.154 40 30 GIEBLN O=S(=O)(Oc1c(Cl)cc(Cl)cc1/C=N/O)c1ccc(Cl)cc1 ZINC000409065263 231154310 /nfs/dbraw/zinc/15/43/10/231154310.db2.gz IMEXZZJZRDPIHA-REZTVBANSA-N 0 2 380.636 4.223 40 30 GIEBLN Oc1c(Br)cc(C=NNc2ccccc2)c(O)c1Br ZINC000409179409 231175193 /nfs/dbraw/zinc/17/51/93/231175193.db2.gz MWELHSMEZUKOFH-FRKPEAEDSA-N 0 2 386.043 4.069 40 30 GIEBLN Cc1cccc(C)c1N=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C ZINC000408964822 534672785 /nfs/dbraw/zinc/67/27/85/534672785.db2.gz SOQDLTIOPZVQBK-YRXZHPSBSA-N 0 2 383.429 4.151 40 30 GIEBLN CCc1ccc(/N=C2/SC(CC(=O)Nc3cc(C)ccc3C)C(=O)N2C)cc1 ZINC000101650761 523875001 /nfs/dbraw/zinc/87/50/01/523875001.db2.gz GXUNUVIHUJIANH-CWJYSFMFSA-N 0 2 395.528 4.456 40 30 GIEBLN O=C1Nc2ccccc2Oc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc21 ZINC000408721812 534803756 /nfs/dbraw/zinc/80/37/56/534803756.db2.gz ZHTUTVVQQKWBLM-SRZZPIQSSA-N 0 2 375.340 4.409 40 30 GIEBLN Cc1ccc(NN=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000101654481 524914832 /nfs/dbraw/zinc/91/48/32/524914832.db2.gz KCHIJMWWLUNRIY-FLFQWRMESA-N 0 2 399.410 4.122 40 30 GIEBLN O=C(CC1S/C(=N\c2ccccc2Cl)NC1=O)Nc1ccc(Cl)cc1 ZINC000006513921 570482325 /nfs/dbraw/zinc/48/23/25/570482325.db2.gz NMVHQGBRMUKTAN-CQSZACIVSA-N 0 2 394.283 4.241 40 30 GIEBLN O=C(C[C@H]1S/C(=N\c2ccccc2Cl)NC1=O)Nc1ccc(Cl)cc1 ZINC000006513921 570482331 /nfs/dbraw/zinc/48/23/31/570482331.db2.gz NMVHQGBRMUKTAN-CQSZACIVSA-N 0 2 394.283 4.241 40 30 GIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC ZINC000059135508 570650292 /nfs/dbraw/zinc/65/02/92/570650292.db2.gz FPFBHDFJNFCFTA-QGOAFFKASA-N 0 2 394.402 4.460 40 30 GIEBLN