smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)cc([N+](=O)[O-])c1[O-] ZINC000001120741 551612988 /nfs/dbraw/zinc/61/29/88/551612988.db2.gz GKUKNQYOCJBLIZ-UHFFFAOYSA-N -1 0 528.514 3.430 50 5 KGBARM COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000001141070 551617147 /nfs/dbraw/zinc/61/71/47/551617147.db2.gz AVOYMNQURXXXNJ-UHFFFAOYSA-N -1 0 528.514 3.082 50 5 KGBARM COC(=O)[C@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccccc1C)C(F)(F)F ZINC000001898968 551729853 /nfs/dbraw/zinc/72/98/53/551729853.db2.gz YSCSYIIMEUAKFL-HXUWFJFHSA-N -1 0 558.516 3.466 50 5 KGBARM COC(=O)[C@@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccccc1C)C(F)(F)F ZINC000001898969 551729834 /nfs/dbraw/zinc/72/98/34/551729834.db2.gz YSCSYIIMEUAKFL-FQEVSTJZSA-N -1 0 558.516 3.466 50 5 KGBARM COC(=O)[C@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000002050301 551738328 /nfs/dbraw/zinc/73/83/28/551738328.db2.gz KQABVSUVPWFPQN-HXUWFJFHSA-N -1 0 574.515 3.166 50 5 KGBARM COC(=O)[C@@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000002050302 551738289 /nfs/dbraw/zinc/73/82/89/551738289.db2.gz KQABVSUVPWFPQN-FQEVSTJZSA-N -1 0 574.515 3.166 50 5 KGBARM COC(=O)[C@@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000002050303 551738331 /nfs/dbraw/zinc/73/83/31/551738331.db2.gz MXHZPMJKPTYEAE-IBGZPJMESA-N -1 0 562.479 3.297 50 5 KGBARM COC(=O)[C@]([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000002050304 551738302 /nfs/dbraw/zinc/73/83/02/551738302.db2.gz MXHZPMJKPTYEAE-LJQANCHMSA-N -1 0 562.479 3.297 50 5 KGBARM CSCC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000002117327 551769658 /nfs/dbraw/zinc/76/96/58/551769658.db2.gz HEZVUAKXVIXVMG-KMTKGMGQSA-N -1 0 522.377 3.451 50 5 KGBARM CSCC[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1)C(=O)[O-] ZINC000002117331 551769669 /nfs/dbraw/zinc/76/96/69/551769669.db2.gz HEZVUAKXVIXVMG-ZCWPUFOUSA-N -1 0 522.377 3.451 50 5 KGBARM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)c1 ZINC000002139593 1060052490 /nfs/dbraw/zinc/05/24/90/1060052490.db2.gz OJOMDXAGLRIWSM-DLBLZJNESA-N -1 0 542.573 3.496 50 5 KGBARM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)c1 ZINC000002139599 1060052529 /nfs/dbraw/zinc/05/25/29/1060052529.db2.gz OJOMDXAGLRIWSM-FCKOQQNDSA-N -1 0 542.573 3.496 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000002139857 1060052563 /nfs/dbraw/zinc/05/25/63/1060052563.db2.gz FGYWHDIWRJGITP-SQWSFHKJSA-N -1 0 511.581 3.134 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002139861 1060052447 /nfs/dbraw/zinc/05/24/47/1060052447.db2.gz FGYWHDIWRJGITP-JKALPCAWSA-N -1 0 511.581 3.134 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000002159055 551780312 /nfs/dbraw/zinc/78/03/12/551780312.db2.gz ZETRCKLTBJFHCA-DDYRAIOVSA-N -1 0 562.373 3.314 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000002159066 551780343 /nfs/dbraw/zinc/78/03/43/551780343.db2.gz ZETRCKLTBJFHCA-WSDUQJHMSA-N -1 0 562.373 3.314 50 5 KGBARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)s1 ZINC000002354131 552100450 /nfs/dbraw/zinc/10/04/50/552100450.db2.gz VBQCJVPGNXAREO-LFYBBSHMSA-N -1 0 518.602 3.336 50 5 KGBARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000002663089 552150845 /nfs/dbraw/zinc/15/08/45/552150845.db2.gz WTYQZKFMUDXQJI-UHFFFAOYSA-N -1 0 503.464 3.339 50 5 KGBARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000002845160 552200330 /nfs/dbraw/zinc/20/03/30/552200330.db2.gz AIHXAEAQXONHQA-UHFFFAOYSA-N -1 0 562.626 3.426 50 5 aggregator KGBARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c(OC)c1 ZINC000002845245 552200311 /nfs/dbraw/zinc/20/03/11/552200311.db2.gz DUDNNXZOSSZBKE-UHFFFAOYSA-N -1 0 578.625 3.126 50 5 KGBARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1 ZINC000002882999 552209027 /nfs/dbraw/zinc/20/90/27/552209027.db2.gz QQPMMKPMEUYTHL-UHFFFAOYSA-N -1 0 578.625 3.126 50 5 KGBARM O=C(Oc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003175225 552299635 /nfs/dbraw/zinc/29/96/35/552299635.db2.gz AYUWKINOIQJQLF-YYDVJCTNSA-N -1 0 530.415 3.313 50 5 KGBARM Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1[N+](=O)[O-] ZINC000003361535 552371210 /nfs/dbraw/zinc/37/12/10/552371210.db2.gz AWYBUVWNMOJVCG-UHFFFAOYSA-N -1 0 517.574 3.384 50 5 KGBARM COc1cc([N-]S(=O)(=O)c2ccc(Nc3cc(Cl)c4nonc4c3[N+](=O)[O-])cc2)nc(OC)n1 ZINC000004417389 552459812 /nfs/dbraw/zinc/45/98/12/552459812.db2.gz ZCOHFNHQEHHXQG-UHFFFAOYSA-N -1 0 507.872 3.136 50 5 KGBARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000006110427 552534533 /nfs/dbraw/zinc/53/45/33/552534533.db2.gz CJWDOYBKYMRSID-LFYBBSHMSA-N -1 0 512.573 3.329 50 5 KGBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000008400145 553003670 /nfs/dbraw/zinc/00/36/70/553003670.db2.gz HHYDAQYRUGXRHC-BLJGQIRFSA-N -1 0 571.567 3.278 50 5 KGBARM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000008400148 553003780 /nfs/dbraw/zinc/00/37/80/553003780.db2.gz HHYDAQYRUGXRHC-MLJBDGAYSA-N -1 0 571.567 3.278 50 5 KGBARM COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)c1 ZINC000008400162 553003728 /nfs/dbraw/zinc/00/37/28/553003728.db2.gz OJOMDXAGLRIWSM-NLZIUFDSSA-N -1 0 542.573 3.496 50 5 KGBARM COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4[O-])c(=O)n32)c1 ZINC000008400164 553003677 /nfs/dbraw/zinc/00/36/77/553003677.db2.gz OJOMDXAGLRIWSM-WLGHQHAYSA-N -1 0 542.573 3.496 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000008400242 553004216 /nfs/dbraw/zinc/00/42/16/553004216.db2.gz GBZPIDIZPHTMQT-JWWRODRKSA-N -1 0 604.435 3.192 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000008400246 553004201 /nfs/dbraw/zinc/00/42/01/553004201.db2.gz GBZPIDIZPHTMQT-ZAFGODJCSA-N -1 0 604.435 3.192 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000008400280 553004207 /nfs/dbraw/zinc/00/42/07/553004207.db2.gz FGYWHDIWRJGITP-VOMPUTFMSA-N -1 0 511.581 3.134 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000008400283 553004177 /nfs/dbraw/zinc/00/41/77/553004177.db2.gz FGYWHDIWRJGITP-YWFITGJYSA-N -1 0 511.581 3.134 50 5 KGBARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccccc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008455627 553073331 /nfs/dbraw/zinc/07/33/31/553073331.db2.gz MWFFXGVMTFYORY-ZKMPZPQNSA-N -1 0 523.509 3.266 50 5 KGBARM O=[N+]([O-])c1ccc(O[N-]S(=O)(=O)c2cc(Br)c(Br)s2)c([N+](=O)[O-])c1 ZINC000008626811 553104157 /nfs/dbraw/zinc/10/41/57/553104157.db2.gz FZCIWVDIPGXRKO-UHFFFAOYSA-N -1 0 503.106 3.362 50 5 KGBARM C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1 ZINC000008670836 553110211 /nfs/dbraw/zinc/11/02/11/553110211.db2.gz GWEGVOYITKNCGH-CQSZACIVSA-N -1 0 503.606 3.357 50 5 KGBARM C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1 ZINC000008670837 553110228 /nfs/dbraw/zinc/11/02/28/553110228.db2.gz GWEGVOYITKNCGH-AWEZNQCLSA-N -1 0 503.606 3.357 50 5 KGBARM O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000008685623 553114549 /nfs/dbraw/zinc/11/45/49/553114549.db2.gz DTJGVFGMEJPFHC-NRFANRHFSA-N -1 0 516.601 3.260 50 5 KGBARM O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000008685624 553114530 /nfs/dbraw/zinc/11/45/30/553114530.db2.gz DTJGVFGMEJPFHC-OAQYLSRUSA-N -1 0 516.601 3.260 50 5 KGBARM CN1C(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000008742600 553133357 /nfs/dbraw/zinc/13/33/57/553133357.db2.gz UVQQSAYSPBEFLS-UHFFFAOYSA-N -1 0 504.484 3.308 50 5 KGBARM CC(=O)[N-]S(=O)(=O)c1ccc(CCn2cc(OC(C)=O)c3c4nc5ccccc5n4c(C)nc32)cc1 ZINC000008871242 553171689 /nfs/dbraw/zinc/17/16/89/553171689.db2.gz OAYZVZWDABYTRO-UHFFFAOYSA-N -1 0 505.556 3.138 50 5 KGBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000009129111 553213279 /nfs/dbraw/zinc/21/32/79/553213279.db2.gz DZRGLNXCCCNLEP-UFHPHHKVSA-N -1 0 511.538 3.424 50 5 KGBARM Cc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000009129113 553213234 /nfs/dbraw/zinc/21/32/34/553213234.db2.gz DZRGLNXCCCNLEP-YWEHKCAJSA-N -1 0 511.538 3.424 50 5 KGBARM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)[N-]c3ccccc3[N+](=O)[O-])ccc1OCC)[nH]c2=O ZINC000009144986 553213993 /nfs/dbraw/zinc/21/39/93/553213993.db2.gz LLAVQJDMDSTZGW-UHFFFAOYSA-N -1 0 512.548 3.384 50 5 KGBARM O=C([O-])c1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c(NC(=O)COc2cccc([N+](=O)[O-])c2)c1 ZINC000009360453 553248340 /nfs/dbraw/zinc/24/83/40/553248340.db2.gz BGCZYSYHSLTPHR-UHFFFAOYSA-N -1 0 510.415 3.236 50 5 KGBARM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000009360589 553248286 /nfs/dbraw/zinc/24/82/86/553248286.db2.gz WDNXYEDIYPHMHU-ZLNRFVROSA-N -1 0 519.466 3.361 50 5 KGBARM CCOc1cc(/C=C2\NC(=O)[N-]C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000009846616 553312069 /nfs/dbraw/zinc/31/20/69/553312069.db2.gz CXHZBMLCPXSKRJ-NVNXTCNLSA-N -1 0 509.256 3.357 50 5 KGBARM COc1ccc(NC(=O)CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 ZINC000012520947 553382574 /nfs/dbraw/zinc/38/25/74/553382574.db2.gz VSJZNZOEOBAGQX-UHFFFAOYSA-N -1 0 512.544 3.423 50 5 KGBARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1N1CCOCC1 ZINC000012530190 553386010 /nfs/dbraw/zinc/38/60/10/553386010.db2.gz CDRWVEUIOQPRRW-UHFFFAOYSA-N -1 0 512.544 3.493 50 5 KGBARM CCN(CC(=O)NCc1cccs1)C(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012535927 553387552 /nfs/dbraw/zinc/38/75/52/553387552.db2.gz XSHJXMFYNOWHRW-UHFFFAOYSA-N -1 0 502.574 3.236 50 5 KGBARM Cc1c(NC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000012562622 553394967 /nfs/dbraw/zinc/39/49/67/553394967.db2.gz GAZJSODDFNZMBQ-UHFFFAOYSA-N -1 0 507.528 3.446 50 5 KGBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000012651073 553409544 /nfs/dbraw/zinc/40/95/44/553409544.db2.gz NJGKYSMYUHSGBC-UHFFFAOYSA-N -1 0 509.496 3.157 50 5 KGBARM O=C([O-])/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000013576930 553475177 /nfs/dbraw/zinc/47/51/77/553475177.db2.gz PHCSSODTPWOAOE-WGPCLECKSA-N -1 0 514.494 3.261 50 5 KGBARM O=C([O-])/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1 ZINC000013576975 553475209 /nfs/dbraw/zinc/47/52/09/553475209.db2.gz VWAQMLYAJHVEAF-CWTLDBBMSA-N -1 0 514.494 3.261 50 5 KGBARM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000013751884 553488072 /nfs/dbraw/zinc/48/80/72/553488072.db2.gz KYEKUJPSDLTDEW-XJUOHMSHSA-N -1 0 519.466 3.361 50 5 KGBARM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000013806393 553491798 /nfs/dbraw/zinc/49/17/98/553491798.db2.gz WDNXYEDIYPHMHU-ZRBLBEILSA-N -1 0 519.466 3.361 50 5 KGBARM O=C([O-])c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1 ZINC000013899583 553495457 /nfs/dbraw/zinc/49/54/57/553495457.db2.gz SYGQFPMXEDCOAR-UHFFFAOYSA-N -1 0 510.415 3.236 50 5 KGBARM CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc4c(c3)OCO4)C=C2C(=O)OC)cc([N+](=O)[O-])c1[O-] ZINC000016293816 553559409 /nfs/dbraw/zinc/55/94/09/553559409.db2.gz UQFJGCJYBGUTJU-UHFFFAOYSA-N -1 0 512.471 3.141 50 5 KGBARM COc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000016361777 553561223 /nfs/dbraw/zinc/56/12/23/553561223.db2.gz MXLJMUYMABQCQR-UHFFFAOYSA-N -1 0 504.455 3.262 50 5 KGBARM COc1ccccc1NC(=O)c1ccc(NCCN2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c([N+](=O)[O-])c1 ZINC000016362024 553561245 /nfs/dbraw/zinc/56/12/45/553561245.db2.gz PDHKVYIMQZLHNB-UHFFFAOYSA-N -1 0 504.455 3.262 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000016682408 553572385 /nfs/dbraw/zinc/57/23/85/553572385.db2.gz HRMCJRHHJWUSRI-PRWBYUBPSA-N -1 0 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O=C(Oc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000097984023 554013517 /nfs/dbraw/zinc/01/35/17/554013517.db2.gz AYUWKINOIQJQLF-PWHSHALESA-N -1 0 530.415 3.313 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000100188559 554243614 /nfs/dbraw/zinc/24/36/14/554243614.db2.gz PPPUNKUSHURUJC-RPXHZFJKSA-N -1 0 544.383 3.175 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000100188563 554243667 /nfs/dbraw/zinc/24/36/67/554243667.db2.gz PPPUNKUSHURUJC-DMVFFGLYSA-N -1 0 544.383 3.175 50 5 KGBARM COc1cc([N+](=O)[O-])cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1[O-] ZINC000100303849 554292271 /nfs/dbraw/zinc/29/22/71/554292271.db2.gz PSCVZNQMFHSWSD-KEBMYNNESA-N -1 0 543.985 3.463 50 5 KGBARM COc1cc([N+](=O)[O-])cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1[O-] ZINC000100303854 554292530 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554455473 /nfs/dbraw/zinc/45/54/73/554455473.db2.gz BMEHALREKCPOQK-IBGZPJMESA-N -1 0 513.491 3.415 50 5 KGBARM O=C(Nc1nc2ccccc2s1)C(=O)c1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100721534 554455627 /nfs/dbraw/zinc/45/56/27/554455627.db2.gz BMEHALREKCPOQK-LJQANCHMSA-N -1 0 513.491 3.415 50 5 KGBARM O=C(NCc1cccc(Cl)c1)C(=O)c1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100721539 554455609 /nfs/dbraw/zinc/45/56/09/554455609.db2.gz HSYVROJYFUQIOV-FQEVSTJZSA-N -1 0 504.886 3.137 50 5 KGBARM O=C(NCc1cccc(Cl)c1)C(=O)c1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100721541 554455727 /nfs/dbraw/zinc/45/57/27/554455727.db2.gz HSYVROJYFUQIOV-HXUWFJFHSA-N -1 0 504.886 3.137 50 5 KGBARM O=C(NCCc1ccc(Cl)cc1)C(=O)c1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100742102 554463185 /nfs/dbraw/zinc/46/31/85/554463185.db2.gz BUJTWSHWSIAUMH-NRFANRHFSA-N -1 0 518.913 3.179 50 5 KGBARM O=C(NCCc1ccc(Cl)cc1)C(=O)c1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100742105 554463145 /nfs/dbraw/zinc/46/31/45/554463145.db2.gz BUJTWSHWSIAUMH-OAQYLSRUSA-N -1 0 518.913 3.179 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000100747219 554465588 /nfs/dbraw/zinc/46/55/88/554465588.db2.gz VFSFZUMFCVGAAB-QVFHAIOXSA-N -1 0 604.435 3.192 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000100747223 554465541 /nfs/dbraw/zinc/46/55/41/554465541.db2.gz VFSFZUMFCVGAAB-HMEHKCSNSA-N -1 0 604.435 3.192 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000100942448 554533080 /nfs/dbraw/zinc/53/30/80/554533080.db2.gz PPPUNKUSHURUJC-WSDUQJHMSA-N -1 0 544.383 3.175 50 5 KGBARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000100942451 554533086 /nfs/dbraw/zinc/53/30/86/554533086.db2.gz 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