smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C(=N[N-]c2nc3ccc([N+](=O)[O-])cc3s2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000001588836 551685237 /nfs/dbraw/zinc/68/52/37/551685237.db2.gz UOUMMVCGSXDIQE-UHFFFAOYSA-N -1 1 502.537 4.337 40 30 KIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccccc2)C(=S)N(c2ccc(I)cc2)C1=O ZINC000001619354 551686289 /nfs/dbraw/zinc/68/62/89/551686289.db2.gz SXSDAWBYZQOQRP-QOMWVZHYSA-N -1 1 556.385 4.433 40 30 KIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccc(I)cc2)C(=S)N(c2ccccc2OC)C1=O ZINC000001619360 551686214 /nfs/dbraw/zinc/68/62/14/551686214.db2.gz NDJINWKRWUMNDS-MEFGMAGPSA-N -1 1 586.411 4.441 40 30 KIEBMM COc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccc(I)cc3)C2=S)cc1 ZINC000004775955 552481507 /nfs/dbraw/zinc/48/15/07/552481507.db2.gz DOVMDFHFMWABDG-MEFGMAGPSA-N -1 1 586.411 4.441 40 30 KIEBMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)n1 ZINC000005345210 552497887 /nfs/dbraw/zinc/49/78/87/552497887.db2.gz JLACVTUEBDYSKG-UFFVCSGVSA-N -1 1 506.338 4.021 40 30 KIEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000012529228 553385421 /nfs/dbraw/zinc/38/54/21/553385421.db2.gz JGGMNMWKCIKWGQ-AFUMVMLFSA-N -1 1 514.560 4.484 40 30 KIEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1O ZINC000012529328 553385600 /nfs/dbraw/zinc/38/56/00/553385600.db2.gz NWBFCMDQVXXDKQ-FSJBWODESA-N -1 1 506.924 4.218 40 30 KIEBMM COc1cc(OC)c(OC)cc1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000012529329 553385661 /nfs/dbraw/zinc/38/56/61/553385661.db2.gz KAMTUOBBDYXMFG-AFUMVMLFSA-N -1 1 514.560 4.484 40 30 KIEBMM CCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1OC ZINC000012529331 553385630 /nfs/dbraw/zinc/38/56/30/553385630.db2.gz GZGZJYCTLVJYPM-BUVRLJJBSA-N -1 1 500.533 4.258 40 30 KIEBMM COc1cc(OC)c(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1 ZINC000012532533 553386816 /nfs/dbraw/zinc/38/68/16/553386816.db2.gz WUUDBNOLFNRLMF-AFUMVMLFSA-N -1 1 514.560 4.484 40 30 KIEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 ZINC000012533689 553387347 /nfs/dbraw/zinc/38/73/47/553387347.db2.gz OFBBDTGOCHHVOT-WYMPLXKRSA-N -1 1 506.443 4.141 40 30 KIEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012536139 553387677 /nfs/dbraw/zinc/38/76/77/553387677.db2.gz TUPDZYXUBDBLKW-YZSQISJMSA-N -1 1 509.588 4.295 40 30 KIEBMM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)cc(OC)c1O ZINC000012622527 553404067 /nfs/dbraw/zinc/40/40/67/553404067.db2.gz SGDWPQBBGQHIIU-FSJBWODESA-N -1 1 506.924 4.218 40 30 KIEBMM COc1ccccc1[N-]S(=O)(=O)c1cc(N=NC(C(C)=O)C(=O)Nc2ccc(Cl)cc2)ccc1C ZINC000013146072 553455141 /nfs/dbraw/zinc/45/51/41/553455141.db2.gz WKIIOBVVAJAMJQ-WEMUOSSPSA-N -1 1 514.991 4.453 40 30 KIEBMM CCN(CC)c1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])c(O)c1 ZINC000013527788 553469325 /nfs/dbraw/zinc/46/93/25/553469325.db2.gz DAYJXDAZKYPQLF-PCLIKHOPSA-N -1 1 513.576 4.402 40 30 KIEBMM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1)S(C)(=O)=O ZINC000014153863 553503819 /nfs/dbraw/zinc/50/38/19/553503819.db2.gz GKDZPJKXHVCETG-UHFFFAOYSA-N -1 1 513.641 4.309 40 30 KIEBMM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1)S(C)(=O)=O ZINC000014155094 553504785 /nfs/dbraw/zinc/50/47/85/553504785.db2.gz KUFLJXJBLUIBHU-UHFFFAOYSA-N -1 1 520.032 4.345 40 30 KIEBMM CNc1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014360104 553513774 /nfs/dbraw/zinc/51/37/74/553513774.db2.gz PDTHCNVCAOKNDA-FSJBWODESA-N -1 1 504.912 4.445 40 30 KIEBMM C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000015013943 553525637 /nfs/dbraw/zinc/52/56/37/553525637.db2.gz BJPQEFUASIXTJO-BOPFTXTBSA-N -1 1 501.402 4.240 40 30 KIEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000016688599 553573202 /nfs/dbraw/zinc/57/32/02/553573202.db2.gz BJPQEFUASIXTJO-GZTJUZNOSA-N -1 1 501.402 4.240 40 30 KIEBMM CCOc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccc(OC)cc3)C2=S)cc1 ZINC000016981984 553586066 /nfs/dbraw/zinc/58/60/66/553586066.db2.gz QXCWZCDFJDAAME-NFFVHWSESA-N -1 1 504.568 4.235 40 30 KIEBMM CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[n-]2)c(C#N)c1C ZINC000020167967 553600961 /nfs/dbraw/zinc/60/09/61/553600961.db2.gz XFPNGXZPPHSEQC-NUGSKGIGSA-N -1 1 503.997 4.053 40 30 KIEBMM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3ccc(Cl)cc3)[n-]1)CCC2 ZINC000020168350 553600989 /nfs/dbraw/zinc/60/09/89/553600989.db2.gz LIWYEBGCXBCLDY-AUEPDCJTSA-N -1 1 505.025 4.362 40 30 KIEBMM CCCCNC([O-])=NS(=O)(=O)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 ZINC000027563918 553834829 /nfs/dbraw/zinc/83/48/29/553834829.db2.gz BBJBWXWLIHQAGF-UHFFFAOYSA-N -1 1 507.609 4.127 40 30 KIEBMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 ZINC000027563918 553834826 /nfs/dbraw/zinc/83/48/26/553834826.db2.gz BBJBWXWLIHQAGF-UHFFFAOYSA-N -1 1 507.609 4.127 40 30 KIEBMM O=[N+]([O-])c1ccc(N=NCc2cc(Br)cc(I)c2[O-])c([N+](=O)[O-])c1 ZINC000059426241 554395198 /nfs/dbraw/zinc/39/51/98/554395198.db2.gz HSYSHTGQIMLYNC-OMCISZLKSA-N -1 1 507.038 4.022 40 30 KIEBMM C=CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000064654241 554513768 /nfs/dbraw/zinc/51/37/68/554513768.db2.gz PKMMWLYTDUYCLW-MFKUBSTISA-N -1 1 526.527 4.113 40 30 KIEBMM COc1ccc(Br)cc1CN=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000066148541 554529367 /nfs/dbraw/zinc/52/93/67/554529367.db2.gz MHOUGAWLXXEEIN-FSJBWODESA-N -1 1 549.359 4.311 40 30 KIEBMM CCOc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1O ZINC000072104516 553640352 /nfs/dbraw/zinc/64/03/52/553640352.db2.gz LAPZBEFOWGRXEN-WYMPLXKRSA-N -1 1 534.934 4.298 40 30 KIEBMM COc1cc(C=NN=C2S[C@@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)ccc1OCC(=O)[O-] ZINC000096021816 553717908 /nfs/dbraw/zinc/71/79/08/553717908.db2.gz DKHGRLZQZRJSSB-IYTHULRESA-N -1 1 551.552 4.115 40 30 KIEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O ZINC000097982384 554001878 /nfs/dbraw/zinc/00/18/78/554001878.db2.gz IEHUXFXBVGIUCN-DHRITJCHSA-N -1 1 548.961 4.438 40 30 KIEBMM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)cc(OC)c1OC(C)=O ZINC000097982385 554001949 /nfs/dbraw/zinc/00/19/49/554001949.db2.gz QAFKBNMAUGCARL-DHRITJCHSA-N -1 1 548.961 4.438 40 30 KIEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O ZINC000097982386 554001938 /nfs/dbraw/zinc/00/19/38/554001938.db2.gz VIKQZNGINQPUKD-VULFUBBASA-N -1 1 542.570 4.401 40 30 KIEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc2c(c1)NC(=O)CO2 ZINC000097997521 554040311 /nfs/dbraw/zinc/04/03/11/554040311.db2.gz MWYIFEJGLQOQGF-DHRITJCHSA-N -1 1 515.935 4.216 40 30 KIEBMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCCO)C(=O)C(=O)C3C(C)C)C(=CNCCO)C(=O)C(=O)C2C(C)C ZINC000100080673 291849303 /nfs/dbraw/zinc/84/93/03/291849303.db2.gz MTQWHAXTXSEPHK-JZTLMNBPSA-N -1 1 604.700 4.243 40 30 KIEBMM O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(I)cc(I)c1[O-] ZINC000100931105 554527534 /nfs/dbraw/zinc/52/75/34/554527534.db2.gz HKEARWWZJGWMJQ-NTUHNPAUSA-N -1 1 548.143 4.493 40 30 KIEBMM [O-]c1c(Br)cc(Br)cc1C=NN=c1nc(Nc2ccc(F)cc2)[nH]c(N2CCOCC2)n1 ZINC000100935078 554529225 /nfs/dbraw/zinc/52/92/25/554529225.db2.gz MVMNQSLSUFZJSM-BHGWPJFGSA-N -1 1 567.217 4.268 40 30 KIEBMM COc1cc(C=NN=C2S[C@H](CC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)ccc1OCC(=O)[O-] ZINC000100972360 554544450 /nfs/dbraw/zinc/54/44/50/554544450.db2.gz DKHGRLZQZRJSSB-TWRYLXJASA-N -1 1 551.552 4.115 40 30 KIEBMM Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000101736965 554833863 /nfs/dbraw/zinc/83/38/63/554833863.db2.gz KAQGFASVWDMITR-UDWIEESQSA-N -1 1 530.631 4.436 40 30 KIEBMM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCS(=O)(=O)c3ccc(F)cc32)c(C)c1 ZINC000102980440 555187611 /nfs/dbraw/zinc/18/76/11/555187611.db2.gz INJOIKWLTCGAPO-QQTULTPQSA-N -1 1 532.575 4.145 40 30 KIEBMM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCS(=O)(=O)c3ccc(F)cc32)c(C)c1 ZINC000102980444 555187638 /nfs/dbraw/zinc/18/76/38/555187638.db2.gz INJOIKWLTCGAPO-LKUDQCMESA-N -1 1 532.575 4.145 40 30 KIEBMM CCCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000102982278 555188426 /nfs/dbraw/zinc/18/84/26/555188426.db2.gz UAYOOACKUMMZNO-MFKUBSTISA-N -1 1 528.543 4.337 40 30 KIEBMM CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102982403 555188697 /nfs/dbraw/zinc/18/86/97/555188697.db2.gz YTAQLFAPMKCFLF-FSJBWODESA-N -1 1 533.906 4.492 40 30 KIEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000102982426 555188683 /nfs/dbraw/zinc/18/86/83/555188683.db2.gz PVBBANUBXSYTDO-WSDLNYQXSA-N -1 1 519.333 4.302 40 30 KIEBMM Cc1nn(-c2ccccc2)c(C)c1CN=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000102982453 555188780 /nfs/dbraw/zinc/18/87/80/555188780.db2.gz QZWDRHVWGSRZHI-CVKSISIWSA-N -1 1 534.554 4.342 40 30 KIEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000102983476 555189243 /nfs/dbraw/zinc/18/92/43/555189243.db2.gz KEWPUTRGSAZOEL-XIEYBQDHSA-N -1 1 543.627 4.016 40 30 KIEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc(Br)c1O ZINC000102983533 555189514 /nfs/dbraw/zinc/18/95/14/555189514.db2.gz TYYWDLYJFQMMIO-WSDLNYQXSA-N -1 1 521.349 4.318 40 30 KIEBMM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000102984049 555189983 /nfs/dbraw/zinc/18/99/83/555189983.db2.gz CLFQOEPQTIIFIJ-CFRMEGHHSA-N -1 1 584.596 4.038 40 30 KIEBMM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000102984052 555189850 /nfs/dbraw/zinc/18/98/50/555189850.db2.gz CLFQOEPQTIIFIJ-ZMOGYAJESA-N -1 1 584.596 4.038 40 30 KIEBMM O=[N+]([O-])c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000102984282 555190173 /nfs/dbraw/zinc/19/01/73/555190173.db2.gz RZPQQAXYRWTVDR-LSHDLFTRSA-N -1 1 519.879 4.132 40 30 KIEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3cc(OC)c(OC)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000102985419 555190413 /nfs/dbraw/zinc/19/04/13/555190413.db2.gz APWCUDXTDVNRLT-MFKUBSTISA-N -1 1 530.559 4.266 40 30 KIEBMM O=C(CSc1nnc(NN=Cc2ccco2)[n-]1)Nc1nnc(SCc2cccc(Br)c2)s1 ZINC000103564159 555450227 /nfs/dbraw/zinc/45/02/27/555450227.db2.gz LQQYKJVJNQUVNY-DNTJNYDQSA-N -1 1 551.477 4.481 40 30 KIEBMM CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3Cl)[n-]2)cc1 ZINC000103598175 555453953 /nfs/dbraw/zinc/45/39/53/555453953.db2.gz CSYBTVPOCOXQIX-MFKUBSTISA-N -1 1 550.110 4.494 40 30 KIEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000103794739 555481844 /nfs/dbraw/zinc/48/18/44/555481844.db2.gz XIYLEXKEQMLXDJ-OVCLIPMQSA-N -1 1 521.378 4.025 40 30 KIEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000103872812 571368233 /nfs/dbraw/zinc/36/82/33/571368233.db2.gz AKGUBCCODVHKPL-NTEUORMPSA-N -1 1 521.378 4.025 40 30 KIEBMM O=C(C(=O)c1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1)c1cccc(CC([O-])(C(F)(F)F)C(F)(F)F)n1 ZINC000104141849 571374715 /nfs/dbraw/zinc/37/47/15/571374715.db2.gz UGVGFKDBBOVAAZ-UHFFFAOYSA-N -1 1 572.302 4.339 40 30 KIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccccc2)C(=S)N(c2ccc(I)cc2)C1=O ZINC000104142281 571374675 /nfs/dbraw/zinc/37/46/75/571374675.db2.gz SXSDAWBYZQOQRP-LHLOQNFPSA-N -1 1 556.385 4.433 40 30 KIEBMM COc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccc(I)cc3)C2=S)cc1 ZINC000104142285 571374698 /nfs/dbraw/zinc/37/46/98/571374698.db2.gz DOVMDFHFMWABDG-SZXQPVLSSA-N -1 1 586.411 4.441 40 30 KIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccc(I)cc2)C(=S)N(c2ccccc2OC)C1=O ZINC000104142289 571374817 /nfs/dbraw/zinc/37/48/17/571374817.db2.gz NDJINWKRWUMNDS-SZXQPVLSSA-N -1 1 586.411 4.441 40 30 KIEBMM CCOc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccc(OC)cc3)C2=S)cc1 ZINC000104142303 571374824 /nfs/dbraw/zinc/37/48/24/571374824.db2.gz QXCWZCDFJDAAME-WEMUOSSPSA-N -1 1 504.568 4.235 40 30 KIEBMM CC(C=CC=CC=CC=CC=CC(=O)C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C ZINC000104270282 571378250 /nfs/dbraw/zinc/37/82/50/571378250.db2.gz HAZLQDHRVYLCDC-UVLFMMBASA-N -1 1 613.748 4.334 40 30 KIEBMM CC(C=CC=CC=CC=CC=CC(=O)C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C ZINC000104270288 571378237 /nfs/dbraw/zinc/37/82/37/571378237.db2.gz HAZLQDHRVYLCDC-SSWWRHHKSA-N -1 1 613.748 4.334 40 30 KIEBMM CC(C=CC=CC=CC=CC=CC(=O)C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C ZINC000104270293 571378222 /nfs/dbraw/zinc/37/82/22/571378222.db2.gz HAZLQDHRVYLCDC-LWUUTARLSA-N -1 1 613.748 4.334 40 30 KIEBMM CC(C=CC=CC=CC=CC=CC(=O)C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C ZINC000104270300 571378209 /nfs/dbraw/zinc/37/82/09/571378209.db2.gz HAZLQDHRVYLCDC-MTPSSIJRSA-N -1 1 613.748 4.334 40 30 KIEBMM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=C(C)c3ccc4c(c3)OCO4)[n-]1)CCCC2 ZINC000104784333 571386033 /nfs/dbraw/zinc/38/60/33/571386033.db2.gz HDDOEWTWDKPPTJ-UVHMKAGCSA-N -1 1 542.643 4.217 40 30 KIEBMM O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[n-]1)Nc1ccc(OC(F)(F)F)cc1 ZINC000104785081 571386141 /nfs/dbraw/zinc/38/61/41/571386141.db2.gz HIRSAJFPPDTBFT-LIMNOBDPSA-N -1 1 531.314 4.348 40 30 KIEBMM CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3OC)[n-]2)c(C#N)c1C ZINC000104787645 571386218 /nfs/dbraw/zinc/38/62/18/571386218.db2.gz LGJINACOFPEFHU-PGGKNCGUSA-N -1 1 578.474 4.171 40 30 KIEBMM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1)S(C)(=O)=O ZINC000105145401 571391790 /nfs/dbraw/zinc/39/17/90/571391790.db2.gz LQVOEJOPWIIXCW-UHFFFAOYSA-N -1 1 564.483 4.454 40 30 KIEBMM COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](C(=O)[O-])N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1C ZINC000212440088 571577020 /nfs/dbraw/zinc/57/70/20/571577020.db2.gz LNVHMIGZISCVKC-HHHXNRCGSA-N -1 1 622.744 4.328 40 30 KIEBMM COc1cc(Br)c([O-])c(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408592667 572268687 /nfs/dbraw/zinc/26/86/87/572268687.db2.gz ZZUQTKPMPXQCKO-CRCLCVMDSA-N -1 1 503.352 4.389 40 30 KIEBMM COc1cc(Br)c([O-])c(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408592670 572268708 /nfs/dbraw/zinc/26/87/08/572268708.db2.gz ZZUQTKPMPXQCKO-JOMPAZHXSA-N -1 1 503.352 4.389 40 30 KIEBMM COc1cc(Br)c([O-])c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408592673 572268722 /nfs/dbraw/zinc/26/87/22/572268722.db2.gz ZZUQTKPMPXQCKO-RDJAHTEYSA-N -1 1 503.352 4.389 40 30 KIEBMM C#CCOc1c(I)cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1OC ZINC000408631833 572287993 /nfs/dbraw/zinc/28/79/93/572287993.db2.gz GREBGTXKKHNGLY-OCKHKDLRSA-N -1 1 593.399 4.332 40 30 KIEBMM C#CCOc1c(Cl)cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1OC ZINC000408632830 572289419 /nfs/dbraw/zinc/28/94/19/572289419.db2.gz KRIQCOOCRFQHGE-OCKHKDLRSA-N -1 1 501.948 4.381 40 30 KIEBMM C#CCOc1ccc(Br)cc1C=C(Sc1nc(-c2cc(OC)cc(OC)c2)n[nH]1)C(=O)[O-] ZINC000408634700 572291704 /nfs/dbraw/zinc/29/17/04/572291704.db2.gz WOUFKOJBDYPSEA-ODLFYWEKSA-N -1 1 516.373 4.481 40 30 KIEBMM C=CCOc1c(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000408634856 572291946 /nfs/dbraw/zinc/29/19/46/572291946.db2.gz XHTVDWJYDDNLJZ-VXLYETTFSA-N -1 1 514.516 4.188 40 30 KIEBMM CN(C)c1nc(=NN=Cc2cc(Br)cc(I)c2[O-])nc(Nc2ccc(F)cc2)[nH]1 ZINC000408720852 1064272479 /nfs/dbraw/zinc/27/24/79/1064272479.db2.gz FXBFWCAXLUWPJF-LSFURLLWSA-N -1 1 572.180 4.339 40 30 KIEBMM CN(C)c1nc(N=NCc2cc(Br)cc(I)c2[O-])nc(Nc2ccc(F)cc2)n1 ZINC000408720852 1064272466 /nfs/dbraw/zinc/27/24/66/1064272466.db2.gz FXBFWCAXLUWPJF-LSFURLLWSA-N -1 1 572.180 4.339 40 30 KIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902428 1064273831 /nfs/dbraw/zinc/27/38/31/1064273831.db2.gz NLYJLZRVVPEUAS-LICLKQGHSA-N -1 1 501.948 4.039 40 30 KIEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408902585 1064274461 /nfs/dbraw/zinc/27/44/61/1064274461.db2.gz KORZEPKLRAXQPE-OVCLIPMQSA-N -1 1 648.235 4.427 40 30 KIEBMM