smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(I)c([O-])c(OC)c1 ZINC000000627117 551503976 /nfs/dbraw/zinc/50/39/76/551503976.db2.gz ODOKGIVATPGHJR-SFHVURJKSA-N -1 3 511.356 4.173 50 30 KIEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(I)c([O-])c(OC)c1 ZINC000000627123 551504038 /nfs/dbraw/zinc/50/40/38/551504038.db2.gz ODOKGIVATPGHJR-GOSISDBHSA-N -1 3 511.356 4.173 50 30 KIEAHM N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCCC2 ZINC000000862376 551551551 /nfs/dbraw/zinc/55/15/51/551551551.db2.gz JMCVGASJAJMFPN-UHFFFAOYSA-N -1 3 500.429 4.079 50 30 in-vitro KIEAHM COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cc(Br)ccc3[O-])c3nc4ccccc4nc32)cc1 ZINC000001874934 551721503 /nfs/dbraw/zinc/72/15/03/551721503.db2.gz GYEORSGYPSHGII-IBBHUPRXSA-N -1 3 559.424 4.498 50 30 KIEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055385 551739642 /nfs/dbraw/zinc/73/96/42/551739642.db2.gz QVNLDHCOOSUTDL-FQEVSTJZSA-N -1 3 508.409 4.347 50 30 KIEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055386 551739635 /nfs/dbraw/zinc/73/96/35/551739635.db2.gz QVNLDHCOOSUTDL-HXUWFJFHSA-N -1 3 508.409 4.347 50 30 KIEAHM Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1[O-] ZINC000002253802 551802112 /nfs/dbraw/zinc/80/21/12/551802112.db2.gz OEARTUAVZGYGNT-IPPBACCNSA-N -1 3 515.371 4.447 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2ccccc2)n1 ZINC000002319254 552093563 /nfs/dbraw/zinc/09/35/63/552093563.db2.gz JQFCAJKLHWSLPT-DSNGMDLFSA-N -1 3 524.625 4.096 50 30 KIEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)OCC)sc3[n-]2)nc2sc(CC)cc2c1=O ZINC000002655202 552148656 /nfs/dbraw/zinc/14/86/56/552148656.db2.gz YVERVVPZNFQXNQ-UHFFFAOYSA-N -1 3 502.643 4.282 50 30 KIEAHM C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccccc1[O-] ZINC000002857596 552202742 /nfs/dbraw/zinc/20/27/42/552202742.db2.gz BQFNYZNHMPEWQV-UHFFFAOYSA-N -1 3 506.369 4.481 50 30 KIEAHM C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc(Br)ccc1[O-] ZINC000002858054 552202981 /nfs/dbraw/zinc/20/29/81/552202981.db2.gz KLOGSVUTKKEFEE-UHFFFAOYSA-N -1 3 503.378 4.117 50 30 KIEAHM C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cc(Br)ccc1[O-] ZINC000002859182 552203238 /nfs/dbraw/zinc/20/32/38/552203238.db2.gz WBHZVZBFUMJVFC-UHFFFAOYSA-N -1 3 503.378 4.101 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002867220 552206105 /nfs/dbraw/zinc/20/61/05/552206105.db2.gz MUZWKYFYEVEVDA-VWLOTQADSA-N -1 3 549.571 4.223 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002867221 552206157 /nfs/dbraw/zinc/20/61/57/552206157.db2.gz MUZWKYFYEVEVDA-RUZDIDTESA-N -1 3 549.571 4.223 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002867226 552206164 /nfs/dbraw/zinc/20/61/64/552206164.db2.gz MLCQFICHIHFWER-VWLOTQADSA-N -1 3 567.561 4.049 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002867227 552206120 /nfs/dbraw/zinc/20/61/20/552206120.db2.gz MLCQFICHIHFWER-RUZDIDTESA-N -1 3 567.561 4.049 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(C(C)C)cc3)C(C)=C2C(C)=O)cc1 ZINC000002869071 552206395 /nfs/dbraw/zinc/20/63/95/552206395.db2.gz HESKXIFJTZQRBS-DEOSSOPVSA-N -1 3 537.560 4.258 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(C(C)C)cc3)C(C)=C2C(C)=O)cc1 ZINC000002869072 552206362 /nfs/dbraw/zinc/20/63/62/552206362.db2.gz HESKXIFJTZQRBS-XMMPIXPASA-N -1 3 537.560 4.258 50 30 KIEAHM N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000003291764 552340977 /nfs/dbraw/zinc/34/09/77/552340977.db2.gz RIJKNPCWQSWRSG-UHFFFAOYSA-N -1 3 518.378 4.139 50 30 KIEAHM N#Cc1ccc(CSc2nnc([N-]C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)s2)cc1 ZINC000003320192 552355269 /nfs/dbraw/zinc/35/52/69/552355269.db2.gz SDYKYVSRYMNKMR-UHFFFAOYSA-N -1 3 520.061 4.392 50 30 KIEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000003626765 552395655 /nfs/dbraw/zinc/39/56/55/552395655.db2.gz HZFFAPVTMJZPRG-NRFANRHFSA-N -1 3 516.925 4.198 50 30 KIEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000003626767 552395832 /nfs/dbraw/zinc/39/58/32/552395832.db2.gz HZFFAPVTMJZPRG-OAQYLSRUSA-N -1 3 516.925 4.198 50 30 KIEAHM CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004068213 291834098 /nfs/dbraw/zinc/83/40/98/291834098.db2.gz MVJJOQINSDLWDI-BTYIYWSLSA-N -1 3 506.393 4.244 50 30 biogenic KIEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004068214 291834123 /nfs/dbraw/zinc/83/41/23/291834123.db2.gz MVJJOQINSDLWDI-YCRPNKLZSA-N -1 3 506.393 4.244 50 30 biogenic KIEAHM CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004068215 552433235 /nfs/dbraw/zinc/43/32/35/552433235.db2.gz MVJJOQINSDLWDI-VFNWGFHPSA-N -1 3 506.393 4.244 50 30 biogenic KIEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004068216 552433243 /nfs/dbraw/zinc/43/32/43/552433243.db2.gz MVJJOQINSDLWDI-QVKFZJNVSA-N -1 3 506.393 4.244 50 30 biogenic KIEAHM O=C1CS/C(=N\N=C\c2cc(I)cc(I)c2OCc2ccccc2)[N-]1 ZINC000004118869 552438885 /nfs/dbraw/zinc/43/88/85/552438885.db2.gz ILDNJAAGYSPAPI-DNTJNYDQSA-N -1 3 577.185 4.028 50 30 KIEAHM CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Br)c1[O-] ZINC000004119358 552439245 /nfs/dbraw/zinc/43/92/45/552439245.db2.gz VFQJZTRTFOUPST-BUVRLJJBSA-N -1 3 504.433 4.165 50 30 KIEAHM [O-]c1c(I)cc(I)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004119360 552439240 /nfs/dbraw/zinc/43/92/40/552439240.db2.gz DUKLZIUNXVEDPI-YDZHTSKRSA-N -1 3 633.276 4.213 50 30 KIEAHM CCOC(=O)[C@@]([N-]c1nc2ccccc2nc1C(F)(F)F)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000005225854 552495803 /nfs/dbraw/zinc/49/58/03/552495803.db2.gz QICLERCCDFMZTO-LJQANCHMSA-N -1 3 504.362 4.451 50 30 biogenic KIEAHM CCOC(=O)[C@]([N-]c1nc2ccccc2nc1C(F)(F)F)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000005225858 552495866 /nfs/dbraw/zinc/49/58/66/552495866.db2.gz QICLERCCDFMZTO-IBGZPJMESA-N -1 3 504.362 4.451 50 30 biogenic KIEAHM CCOC(=O)[C@@]([N-]c1nc2ccccc2nc1C(F)(F)F)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000005225863 552495704 /nfs/dbraw/zinc/49/57/04/552495704.db2.gz MXLIPTHRSOTWRZ-LJQANCHMSA-N -1 3 504.362 4.451 50 30 biogenic KIEAHM CCOC(=O)[C@]([N-]c1nc2ccccc2nc1C(F)(F)F)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000005225867 552495724 /nfs/dbraw/zinc/49/57/24/552495724.db2.gz MXLIPTHRSOTWRZ-IBGZPJMESA-N -1 3 504.362 4.451 50 30 biogenic KIEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)c([O-])cc3O)nc(N3CCOCC3)n2)c(Br)c1 ZINC000006195180 552566888 /nfs/dbraw/zinc/56/68/88/552566888.db2.gz BNNWXWANMUGBOP-BHGWPJFGSA-N -1 3 579.253 4.142 50 30 KIEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(N3CCOCC3)n2)c(Br)c1 ZINC000006195186 552566878 /nfs/dbraw/zinc/56/68/78/552566878.db2.gz ISODFXFMIJAAIZ-WYMPLXKRSA-N -1 3 563.254 4.437 50 30 KIEAHM CCOc1cc(Br)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000006600347 552602548 /nfs/dbraw/zinc/60/25/48/552602548.db2.gz SEMNPCQVGCBBOE-BUVRLJJBSA-N -1 3 504.433 4.165 50 30 KIEAHM CCOc1cc(C=Nn2cnnc2N=NCc2cc(I)c(O)c(OCC)c2)cc(I)c1[O-] ZINC000008384926 552990306 /nfs/dbraw/zinc/99/03/06/552990306.db2.gz CBHXKKBVMAYJHB-FTBZIBIRSA-N -1 3 662.226 4.024 50 30 KIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(I)ccc3O)nc(N3CCCCC3)n2)cc1 ZINC000008386549 552992426 /nfs/dbraw/zinc/99/24/26/552992426.db2.gz UUYYIFAUIURLMN-YDZHTSKRSA-N -1 3 560.356 4.270 50 30 KIEAHM COCCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000008400487 553004659 /nfs/dbraw/zinc/00/46/59/553004659.db2.gz WPICIHHIHLWOSP-RDTAYAABSA-N -1 3 510.353 4.256 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(I)c1[O-] ZINC000008425920 553017304 /nfs/dbraw/zinc/01/73/04/553017304.db2.gz KDRLRRVSTMZKRF-RTOMEVGKSA-N -1 3 626.472 4.305 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(I)c1[O-] ZINC000008425921 553017256 /nfs/dbraw/zinc/01/72/56/553017256.db2.gz KDRLRRVSTMZKRF-NQDYMZAQSA-N -1 3 626.472 4.305 50 30 KIEAHM [O-]c1ccc(I)cc1CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1 ZINC000008427486 553019858 /nfs/dbraw/zinc/01/98/58/553019858.db2.gz ZKQJIQOGKFGSBX-CVKSISIWSA-N -1 3 567.391 4.361 50 30 KIEAHM COc1c(I)cc(I)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 ZINC000008427495 553020090 /nfs/dbraw/zinc/02/00/90/553020090.db2.gz PRAQACWOPXIZFV-WYMPLXKRSA-N -1 3 702.251 4.024 50 30 KIEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1 ZINC000008427603 553020345 /nfs/dbraw/zinc/02/03/45/553020345.db2.gz LRIQWLVIAXSEJO-RPPGKUMJSA-N -1 3 538.328 4.385 50 30 KIEAHM CCOc1ccccc1N1CCN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1 ZINC000008671601 553110464 /nfs/dbraw/zinc/11/04/64/553110464.db2.gz KRFBSLRVXFFDSV-VYIQYICTSA-N -1 3 523.636 4.222 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000008741583 553132839 /nfs/dbraw/zinc/13/28/39/553132839.db2.gz OSELEOGXZVQBFU-DNVJHFABSA-N -1 3 500.536 4.458 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000008741585 553132831 /nfs/dbraw/zinc/13/28/31/553132831.db2.gz NGCTWBZWYZCEQF-DNVJHFABSA-N -1 3 500.536 4.458 50 30 KIEAHM Cc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3[O-])nc(N3CCOCC3)n2)c(Br)c1 ZINC000008809825 553148206 /nfs/dbraw/zinc/14/82/06/553148206.db2.gz ACAMGPZTPOXVOD-MSXFZWOLSA-N -1 3 518.803 4.328 50 30 KIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@H]1c1ccc(Br)cc1 ZINC000008837683 553164436 /nfs/dbraw/zinc/16/44/36/553164436.db2.gz BDMDKDXCKRUPIS-IAMBOQNYSA-N -1 3 511.420 4.169 50 30 KIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@@H]1c1ccc(Br)cc1 ZINC000008837684 553164443 /nfs/dbraw/zinc/16/44/43/553164443.db2.gz BDMDKDXCKRUPIS-HFEWCJDKSA-N -1 3 511.420 4.169 50 30 KIEAHM [O-]c1ccc(Cl)cc1CN=Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 ZINC000008872895 553174371 /nfs/dbraw/zinc/17/43/71/553174371.db2.gz LLUHCYSEXUBENI-FSJBWODESA-N -1 3 504.776 4.019 50 30 KIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009174563 553216127 /nfs/dbraw/zinc/21/61/27/553216127.db2.gz OOWXBHUXBJMKBE-RUZDIDTESA-N -1 3 502.523 4.454 50 30 KIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009174571 553216180 /nfs/dbraw/zinc/21/61/80/553216180.db2.gz OOWXBHUXBJMKBE-VWLOTQADSA-N -1 3 502.523 4.454 50 30 KIEAHM C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccccc1[O-] ZINC000009235159 553225211 /nfs/dbraw/zinc/22/52/11/553225211.db2.gz OAVILNIGCVUQCZ-UHFFFAOYSA-N -1 3 519.549 4.423 50 30 KIEAHM Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(Br)ccc1[O-] ZINC000009235336 553225178 /nfs/dbraw/zinc/22/51/78/553225178.db2.gz LLRKOMMCPLOLIN-UHFFFAOYSA-N -1 3 504.435 4.493 50 30 KIEAHM COCCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000009311523 553239458 /nfs/dbraw/zinc/23/94/58/553239458.db2.gz WPICIHHIHLWOSP-JRLDGGGSSA-N -1 3 510.353 4.256 50 30 KIEAHM CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000009497445 553274751 /nfs/dbraw/zinc/27/47/51/553274751.db2.gz RLZVFCMAUFXKQR-NRFANRHFSA-N -1 3 519.436 4.016 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000009497449 553274777 /nfs/dbraw/zinc/27/47/77/553274777.db2.gz RLZVFCMAUFXKQR-OAQYLSRUSA-N -1 3 519.436 4.016 50 30 KIEAHM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000009559945 553280059 /nfs/dbraw/zinc/28/00/59/553280059.db2.gz BMLITUFUFVHIGG-HIFRSBDPSA-N -1 3 502.361 4.185 50 30 KIEAHM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000009559946 553280063 /nfs/dbraw/zinc/28/00/63/553280063.db2.gz BMLITUFUFVHIGG-ZFWWWQNUSA-N -1 3 502.361 4.185 50 30 KIEAHM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000009559947 553280072 /nfs/dbraw/zinc/28/00/72/553280072.db2.gz BMLITUFUFVHIGG-UKRRQHHQSA-N -1 3 502.361 4.185 50 30 KIEAHM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000009559948 553280104 /nfs/dbraw/zinc/28/01/04/553280104.db2.gz BMLITUFUFVHIGG-DZGCQCFKSA-N -1 3 502.361 4.185 50 30 KIEAHM COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)c([O-])c(OC)c2)c1 ZINC000009559997 553280083 /nfs/dbraw/zinc/28/00/83/553280083.db2.gz GVGCGZQDRUMMEB-CJNGLKHVSA-N -1 3 502.361 4.185 50 30 KIEAHM COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)c([O-])c(OC)c2)c1 ZINC000009559998 553280076 /nfs/dbraw/zinc/28/00/76/553280076.db2.gz GVGCGZQDRUMMEB-BBRMVZONSA-N -1 3 502.361 4.185 50 30 KIEAHM COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Br)c([O-])c(OC)c2)c1 ZINC000009559999 553280050 /nfs/dbraw/zinc/28/00/50/553280050.db2.gz GVGCGZQDRUMMEB-CZUORRHYSA-N -1 3 502.361 4.185 50 30 KIEAHM COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Br)c([O-])c(OC)c2)c1 ZINC000009560000 553280061 /nfs/dbraw/zinc/28/00/61/553280061.db2.gz GVGCGZQDRUMMEB-XJKSGUPXSA-N -1 3 502.361 4.185 50 30 KIEAHM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1)S(C)(=O)=O ZINC000010059746 553327517 /nfs/dbraw/zinc/32/75/17/553327517.db2.gz CAUDGLDQNGZUTN-UHFFFAOYSA-N -1 3 513.641 4.309 50 30 KIEAHM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1)S(C)(=O)=O ZINC000010060252 553327701 /nfs/dbraw/zinc/32/77/01/553327701.db2.gz RJQQJTDQEJLXQE-UHFFFAOYSA-N -1 3 513.641 4.309 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000012017333 553350236 /nfs/dbraw/zinc/35/02/36/553350236.db2.gz OSELEOGXZVQBFU-XPWALMASSA-N -1 3 500.536 4.458 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000012017335 553350260 /nfs/dbraw/zinc/35/02/60/553350260.db2.gz NGCTWBZWYZCEQF-XPWALMASSA-N -1 3 500.536 4.458 50 30 KIEAHM COc1ccc(Nc2nc(N=NCc3cccc(OC)c3O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000012370937 553360163 /nfs/dbraw/zinc/36/01/63/553360163.db2.gz CLZBFDIXUBQCDV-AFUMVMLFSA-N -1 3 502.491 4.436 50 30 KIEAHM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000012582508 553399295 /nfs/dbraw/zinc/39/92/95/553399295.db2.gz QGUQCLKJIVQOBH-UHFFFAOYSA-N -1 3 509.588 4.468 50 30 KIEAHM CCOC(=O)c1cc(C(=O)OCC)c(N=NC2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)[n-]c1=O ZINC000012860283 553422800 /nfs/dbraw/zinc/42/28/00/553422800.db2.gz WNTLDOHZDHZSAV-UHFFFAOYSA-N -1 3 584.464 4.044 50 30 KIEAHM O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1=CNNc1ncc(C(F)(F)F)cc1Cl ZINC000012955995 553429555 /nfs/dbraw/zinc/42/95/55/553429555.db2.gz NLKRJZJBGDXLTD-PHNRHXLDSA-N -1 3 572.253 4.025 50 30 KIEAHM O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1=CNNc1ncc(C(F)(F)F)cc1Cl ZINC000012956000 553429535 /nfs/dbraw/zinc/42/95/35/553429535.db2.gz NLKRJZJBGDXLTD-FKMGWFSBSA-N -1 3 572.253 4.025 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2ccccc2)n1 ZINC000013153932 553456860 /nfs/dbraw/zinc/45/68/60/553456860.db2.gz JQFCAJKLHWSLPT-GVAUOCQISA-N -1 3 524.625 4.287 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccccc23)n1 ZINC000014671512 553518914 /nfs/dbraw/zinc/51/89/14/553518914.db2.gz PPKKHLLRGPDYOG-SFHVURJKSA-N -1 3 509.570 4.036 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccccc23)n1 ZINC000014671513 553518951 /nfs/dbraw/zinc/51/89/51/553518951.db2.gz PPKKHLLRGPDYOG-GOSISDBHSA-N -1 3 509.570 4.036 50 30 KIEAHM COc1ccc(Nc2nc(N=NCc3ccc(OC)c(O)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921183 553521321 /nfs/dbraw/zinc/52/13/21/553521321.db2.gz WSRRAPHPZCNCJP-AFUMVMLFSA-N -1 3 502.491 4.436 50 30 KIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc4c(cc3[N+](=O)[O-])OCO4)nc(Nc3ccccc3)n2)cc1 ZINC000016490557 553566443 /nfs/dbraw/zinc/56/64/43/553566443.db2.gz OWYVVCOHTAGOGW-WYMPLXKRSA-N -1 3 515.446 4.350 50 30 KIEAHM Cc1c([N-]C(=S)N=C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000017527756 553597488 /nfs/dbraw/zinc/59/74/88/553597488.db2.gz GLJMFMJFZVUSSK-UHFFFAOYSA-N -1 3 540.070 4.480 50 30 KIEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000017991389 553601180 /nfs/dbraw/zinc/60/11/80/553601180.db2.gz VCVCBLFBVKPWFA-ZLNRFVROSA-N -1 3 504.340 4.380 50 30 KIEAHM CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000018045429 553602056 /nfs/dbraw/zinc/60/20/56/553602056.db2.gz MTLQGBQWJVRNLK-MOSHPQCFSA-N -1 3 511.427 4.086 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2)n1 ZINC000018121745 553605410 /nfs/dbraw/zinc/60/54/10/553605410.db2.gz JQFCAJKLHWSLPT-SDHOMARFSA-N -1 3 524.625 4.287 50 30 KIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1OC ZINC000018197099 553608958 /nfs/dbraw/zinc/60/89/58/553608958.db2.gz GJQSNYARVQLHHC-QKKBWIMNSA-N -1 3 507.543 4.117 50 30 KIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(OC)c(OC)cc2OC)cc1OC ZINC000018197686 553608964 /nfs/dbraw/zinc/60/89/64/553608964.db2.gz LBCPMTUWLTYNQZ-PSLXWICFSA-N -1 3 507.543 4.117 50 30 KIEAHM COc1ccc(OC)c([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000018198616 553609725 /nfs/dbraw/zinc/60/97/25/553609725.db2.gz JWALDSUVJPBPKN-XMHCIUCPSA-N -1 3 507.543 4.117 50 30 KIEAHM COc1cccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1OC ZINC000018198627 553609689 /nfs/dbraw/zinc/60/96/89/553609689.db2.gz CQEKMGNKUPUKKB-ZSEKCTLFSA-N -1 3 507.543 4.117 50 30 KIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200431 553610193 /nfs/dbraw/zinc/61/01/93/553610193.db2.gz NFSYKTFBSDOVIA-VBKZILBWSA-N -1 3 513.472 4.057 50 30 KIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200433 553610211 /nfs/dbraw/zinc/61/02/11/553610211.db2.gz NFSYKTFBSDOVIA-JLTOFOAXSA-N -1 3 513.472 4.057 50 30 KIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200434 553610207 /nfs/dbraw/zinc/61/02/07/553610207.db2.gz NFSYKTFBSDOVIA-XOBRGWDASA-N -1 3 513.472 4.057 50 30 KIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200436 553610231 /nfs/dbraw/zinc/61/02/31/553610231.db2.gz NFSYKTFBSDOVIA-VLIAUNLRSA-N -1 3 513.472 4.057 50 30 KIEAHM COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019830788 553622603 /nfs/dbraw/zinc/62/26/03/553622603.db2.gz DUPLURQYJYTWEE-YCRPNKLZSA-N -1 3 520.420 4.490 50 30 biogenic KIEAHM COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019830789 553622504 /nfs/dbraw/zinc/62/25/04/553622504.db2.gz DUPLURQYJYTWEE-BTYIYWSLSA-N -1 3 520.420 4.490 50 30 biogenic KIEAHM COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019830791 553622570 /nfs/dbraw/zinc/62/25/70/553622570.db2.gz DUPLURQYJYTWEE-QVKFZJNVSA-N -1 3 520.420 4.490 50 30 biogenic KIEAHM COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019830792 553622529 /nfs/dbraw/zinc/62/25/29/553622529.db2.gz DUPLURQYJYTWEE-VFNWGFHPSA-N -1 3 520.420 4.490 50 30 biogenic KIEAHM COc1ccc(N2C(=O)[C@@]([N-]S(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020069660 553675642 /nfs/dbraw/zinc/67/56/42/553675642.db2.gz QTDOSZMCIXQSSS-XMMPIXPASA-N -1 3 522.545 4.273 50 30 KIEAHM COc1ccc(N2C(=O)[C@]([N-]S(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020069662 553675660 /nfs/dbraw/zinc/67/56/60/553675660.db2.gz QTDOSZMCIXQSSS-DEOSSOPVSA-N -1 3 522.545 4.273 50 30 KIEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020069668 553675656 /nfs/dbraw/zinc/67/56/56/553675656.db2.gz DZJOSEVODKVIQN-HSZRJFAPSA-N -1 3 510.509 4.404 50 30 KIEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020069670 553675686 /nfs/dbraw/zinc/67/56/86/553675686.db2.gz DZJOSEVODKVIQN-QHCPKHFHSA-N -1 3 510.509 4.404 50 30 KIEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020069673 553675645 /nfs/dbraw/zinc/67/56/45/553675645.db2.gz XZSLYELVPYFZSV-XMMPIXPASA-N -1 3 506.546 4.260 50 30 KIEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020069674 553675716 /nfs/dbraw/zinc/67/57/16/553675716.db2.gz XZSLYELVPYFZSV-DEOSSOPVSA-N -1 3 506.546 4.260 50 30 KIEAHM COc1ccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000020071609 553676142 /nfs/dbraw/zinc/67/61/42/553676142.db2.gz QOQBGWPSSFTIMW-DHRITJCHSA-N -1 3 500.475 4.450 50 30 KIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000020085982 553686077 /nfs/dbraw/zinc/68/60/77/553686077.db2.gz RUQLXGKTFSDLHI-RCDICMHDSA-N -1 3 507.543 4.117 50 30 KIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000020085984 553686018 /nfs/dbraw/zinc/68/60/18/553686018.db2.gz RUQLXGKTFSDLHI-JLCFBVMHSA-N -1 3 507.543 4.117 50 30 KIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000020085986 553686063 /nfs/dbraw/zinc/68/60/63/553686063.db2.gz RUQLXGKTFSDLHI-FPTDNZKUSA-N -1 3 507.543 4.117 50 30 KIEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000020085988 553685994 /nfs/dbraw/zinc/68/59/94/553685994.db2.gz RUQLXGKTFSDLHI-PEBXRYMYSA-N -1 3 507.543 4.117 50 30 KIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1cccc(OC)c1 ZINC000020309298 553636719 /nfs/dbraw/zinc/63/67/19/553636719.db2.gz WNIZXLKFVHUYIQ-NRFANRHFSA-N -1 3 503.393 4.083 50 30 KIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1cccc(OC)c1 ZINC000020309301 553636877 /nfs/dbraw/zinc/63/68/77/553636877.db2.gz WNIZXLKFVHUYIQ-OAQYLSRUSA-N -1 3 503.393 4.083 50 30 KIEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1 ZINC000022017181 553722940 /nfs/dbraw/zinc/72/29/40/553722940.db2.gz DFOUOAGHZGLVGF-FSJBWODESA-N -1 3 504.776 4.019 50 30 KIEAHM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCN(Cc2ccccc2)CC1 ZINC000025329906 553806412 /nfs/dbraw/zinc/80/64/12/553806412.db2.gz NVTDVDYVDJVTOR-UHFFFAOYSA-N -1 3 509.588 4.468 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)CN2C(=O)c3ccccc3C2=O)Nc2ccc(OCCc3ccccc3)cc2)n1 ZINC000033354074 553928384 /nfs/dbraw/zinc/92/83/84/553928384.db2.gz BVSCWABYXXHWEQ-UHFFFAOYSA-N -1 3 548.603 4.227 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000033356485 553942068 /nfs/dbraw/zinc/94/20/68/553942068.db2.gz DUCCCPWNYVYFJO-XMMPIXPASA-N -1 3 553.534 4.054 50 30 KIEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000033356487 553942078 /nfs/dbraw/zinc/94/20/78/553942078.db2.gz DUCCCPWNYVYFJO-DEOSSOPVSA-N -1 3 553.534 4.054 50 30 KIEAHM C=CCOC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207739 554202709 /nfs/dbraw/zinc/20/27/09/554202709.db2.gz QEYXKUULSZWXFR-IBGZPJMESA-N -1 3 501.649 4.080 50 30 KIEAHM C=CCOC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207740 554202561 /nfs/dbraw/zinc/20/25/61/554202561.db2.gz QEYXKUULSZWXFR-LJQANCHMSA-N -1 3 501.649 4.080 50 30 KIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C[C@H](O)COc1ccccc1 ZINC000036207745 554202655 /nfs/dbraw/zinc/20/26/55/554202655.db2.gz KUYOBRKPPMEHLE-IBGZPJMESA-N -1 3 507.612 4.097 50 30 KIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C[C@@H](O)COc1ccccc1 ZINC000036207746 554202488 /nfs/dbraw/zinc/20/24/88/554202488.db2.gz KUYOBRKPPMEHLE-LJQANCHMSA-N -1 3 507.612 4.097 50 30 KIEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000053305809 554332898 /nfs/dbraw/zinc/33/28/98/554332898.db2.gz INAPBVVANKDCBK-CMJOXMDJSA-N -1 3 568.424 4.352 50 30 KIEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000053336053 554341408 /nfs/dbraw/zinc/34/14/08/554341408.db2.gz KJIFUNWXPORGSO-ASSNKEHSSA-N -1 3 532.387 4.102 50 30 KIEAHM COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000059211832 554385302 /nfs/dbraw/zinc/38/53/02/554385302.db2.gz TYCHYLIPHMEECH-DMZKTXOQSA-N -1 3 537.569 4.125 50 30 KIEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000059211833 554385389 /nfs/dbraw/zinc/38/53/89/554385389.db2.gz TYCHYLIPHMEECH-XMHCIUCPSA-N -1 3 537.569 4.125 50 30 KIEAHM COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000059211834 554385344 /nfs/dbraw/zinc/38/53/44/554385344.db2.gz TYCHYLIPHMEECH-MCMMXHMISA-N -1 3 537.569 4.125 50 30 KIEAHM COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(OC)c1OC ZINC000059211835 193891116 /nfs/dbraw/zinc/89/11/16/193891116.db2.gz TYCHYLIPHMEECH-WHEQGISXSA-N -1 3 537.569 4.125 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2ccccc2F)n1 ZINC000059735830 554427287 /nfs/dbraw/zinc/42/72/87/554427287.db2.gz VDWHKJGOAVYBHA-OTNCWRBYSA-N -1 3 542.615 4.426 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2F)n1 ZINC000059735836 554427237 /nfs/dbraw/zinc/42/72/37/554427237.db2.gz VDWHKJGOAVYBHA-HWBMXIPRSA-N -1 3 542.615 4.426 50 30 KIEAHM C=CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1cc(Br)ccc1[O-] ZINC000059758377 554428140 /nfs/dbraw/zinc/42/81/40/554428140.db2.gz KZCGPTMAWJDGHX-UHFFFAOYSA-N -1 3 530.448 4.167 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000097939639 553759970 /nfs/dbraw/zinc/75/99/70/553759970.db2.gz KUZARHMOMPKZLI-JBZDTAIVSA-N -1 3 538.062 4.354 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000097939641 553759991 /nfs/dbraw/zinc/75/99/91/553759991.db2.gz KUZARHMOMPKZLI-YIILKADPSA-N -1 3 538.062 4.354 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000097939720 553760762 /nfs/dbraw/zinc/76/07/62/553760762.db2.gz YDVYJVMSOKSNOX-JBZDTAIVSA-N -1 3 582.513 4.463 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000097939722 553760780 /nfs/dbraw/zinc/76/07/80/553760780.db2.gz YDVYJVMSOKSNOX-YIILKADPSA-N -1 3 582.513 4.463 50 30 KIEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097955005 553827079 /nfs/dbraw/zinc/82/70/79/553827079.db2.gz KJIFUNWXPORGSO-LRTDBIEQSA-N -1 3 532.387 4.102 50 30 KIEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097955006 553827026 /nfs/dbraw/zinc/82/70/26/553827026.db2.gz KJIFUNWXPORGSO-YEJXKQKISA-N -1 3 532.387 4.102 50 30 KIEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097955007 553827391 /nfs/dbraw/zinc/82/73/91/553827391.db2.gz KJIFUNWXPORGSO-ZSEKCTLFSA-N -1 3 532.387 4.102 50 30 KIEAHM CCCCCCCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000097968821 553934622 /nfs/dbraw/zinc/93/46/22/553934622.db2.gz MROPDPIBWSQZCG-MFKUBSTISA-N -1 3 519.444 4.478 50 30 KIEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000097969616 553943055 /nfs/dbraw/zinc/94/30/55/553943055.db2.gz INAPBVVANKDCBK-WNSKOXEYSA-N -1 3 568.424 4.352 50 30 KIEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000097969617 553942998 /nfs/dbraw/zinc/94/29/98/553942998.db2.gz INAPBVVANKDCBK-IQMFZBJNSA-N -1 3 568.424 4.352 50 30 KIEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000097969618 553942987 /nfs/dbraw/zinc/94/29/87/553942987.db2.gz INAPBVVANKDCBK-NPMXOYFQSA-N -1 3 568.424 4.352 50 30 KIEAHM Cc1ccc(Nc2nc(=NN=Cc3cc(I)cc(I)c3[O-])nc(N3CCOCC3)[nH]2)cc1 ZINC000098001367 554052250 /nfs/dbraw/zinc/05/22/50/554052250.db2.gz PEVANLAUDIHJKJ-WYMPLXKRSA-N -1 3 657.254 4.121 50 30 KIEAHM COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000098047301 554149276 /nfs/dbraw/zinc/14/92/76/554149276.db2.gz KMKDGYJEYYZAIS-JOCHJYFZSA-N -1 3 572.412 4.046 50 30 KIEAHM COc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000098047302 554149223 /nfs/dbraw/zinc/14/92/23/554149223.db2.gz KMKDGYJEYYZAIS-QFIPXVFZSA-N -1 3 572.412 4.046 50 30 KIEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N(Cc3ccco3)C[C@@H]3CCCO3)c([O-])c2c1 ZINC000098049792 554169063 /nfs/dbraw/zinc/16/90/63/554169063.db2.gz JYYCZNCPJZTSGV-QHCPKHFHSA-N -1 3 547.633 4.324 50 30 KIEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N(Cc3ccco3)C[C@H]3CCCO3)c([O-])c2c1 ZINC000098049793 554169148 /nfs/dbraw/zinc/16/91/48/554169148.db2.gz JYYCZNCPJZTSGV-HSZRJFAPSA-N -1 3 547.633 4.324 50 30 KIEAHM COc1c(Br)cc(Br)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCN(C)CC2)n1 ZINC000100028315 554184199 /nfs/dbraw/zinc/18/41/99/554184199.db2.gz HMXCQWUVCTWHKT-DHRITJCHSA-N -1 3 621.294 4.255 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(Br)c1[O-] ZINC000100083174 554207630 /nfs/dbraw/zinc/20/76/30/554207630.db2.gz PIDNOCSWFKSRGI-RTOMEVGKSA-N -1 3 579.472 4.463 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(Br)c1[O-] ZINC000100083177 554207601 /nfs/dbraw/zinc/20/76/01/554207601.db2.gz PIDNOCSWFKSRGI-NQDYMZAQSA-N -1 3 579.472 4.463 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2ccccc2F)n1 ZINC000100120151 554224121 /nfs/dbraw/zinc/22/41/21/554224121.db2.gz VDWHKJGOAVYBHA-FBLLAGFSSA-N -1 3 542.615 4.426 50 30 KIEAHM Cc1nonc1CN(C)c1nc(N=NCc2cc(Br)ccc2[O-])nc(Sc2ccccc2)n1 ZINC000100258923 554264976 /nfs/dbraw/zinc/26/49/76/554264976.db2.gz NZGKPAPXPZSXSX-FOKLQQMPSA-N -1 3 527.408 4.265 50 30 KIEAHM CCOc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])c(NCCO)c2)c1[O-] ZINC000100313263 554301852 /nfs/dbraw/zinc/30/18/52/554301852.db2.gz JYGKEWYKAXARIP-SSDVNMTOSA-N -1 3 546.216 4.159 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100326802 554310418 /nfs/dbraw/zinc/31/04/18/554310418.db2.gz PCYADXLCGQXVPN-ZJOUEHCJSA-N -1 3 504.329 4.172 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100326805 554310469 /nfs/dbraw/zinc/31/04/69/554310469.db2.gz PCYADXLCGQXVPN-ZVDOUQERSA-N -1 3 504.329 4.172 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100326807 554310386 /nfs/dbraw/zinc/31/03/86/554310386.db2.gz PCYADXLCGQXVPN-DYXWJJEUSA-N -1 3 504.329 4.172 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100326810 554310359 /nfs/dbraw/zinc/31/03/59/554310359.db2.gz PCYADXLCGQXVPN-SBHAEUEKSA-N -1 3 504.329 4.172 50 30 KIEAHM O=C1c2ccccc2C(=O)C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000100490666 554402689 /nfs/dbraw/zinc/40/26/89/554402689.db2.gz FLEADOARBNMRPR-UHFFFAOYSA-N -1 3 547.580 4.158 50 30 aggregator KIEAHM COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000100678303 554444962 /nfs/dbraw/zinc/44/49/62/554444962.db2.gz NQLRKRHMZCJAOM-OAQYLSRUSA-N -1 3 544.377 4.476 50 30 KIEAHM COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000100678308 554445014 /nfs/dbraw/zinc/44/50/14/554445014.db2.gz NQLRKRHMZCJAOM-NRFANRHFSA-N -1 3 544.377 4.476 50 30 KIEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100934139 554528646 /nfs/dbraw/zinc/52/86/46/554528646.db2.gz QBPWHNLWTABUHJ-XMMPIXPASA-N -1 3 524.536 4.399 50 30 KIEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(Cc3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100934142 554528654 /nfs/dbraw/zinc/52/86/54/554528654.db2.gz QBPWHNLWTABUHJ-DEOSSOPVSA-N -1 3 524.536 4.399 50 30 KIEAHM Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1[O-] ZINC000101009009 554557014 /nfs/dbraw/zinc/55/70/14/554557014.db2.gz FXJNKWUFPZIPKF-FJEPWZHXSA-N -1 3 529.398 4.490 50 30 KIEAHM COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cc(Br)ccc3[O-])c3nc4ccccc4nc32)cc1 ZINC000101011270 554557908 /nfs/dbraw/zinc/55/79/08/554557908.db2.gz XGPVFONKOYLPLY-AMVVHIIESA-N -1 3 545.397 4.456 50 30 KIEAHM Cc1c(C[NH2+]CC(=O)[O-])c(O)c(C(C)C)cc1[C@@]1(c2cc(C[NH2+]CC(=O)[O-])c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21 ZINC000101012781 554558495 /nfs/dbraw/zinc/55/84/95/554558495.db2.gz DCUJNNBJBQPOKF-YTTGMZPUSA-N -1 3 626.728 4.012 50 30 KIEAHM Cc1c(C[NH2+]CC(=O)[O-])c(O)c(C(C)C)cc1[C@]1(c2cc(C[NH2+]CC(=O)[O-])c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21 ZINC000101012784 554558507 /nfs/dbraw/zinc/55/85/07/554558507.db2.gz DCUJNNBJBQPOKF-JGCGQSQUSA-N -1 3 626.728 4.012 50 30 KIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101162902 554660586 /nfs/dbraw/zinc/66/05/86/554660586.db2.gz RFWQVFCFHARFAY-JOCHJYFZSA-N -1 3 563.445 4.101 50 30 KIEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101162905 554660540 /nfs/dbraw/zinc/66/05/40/554660540.db2.gz RFWQVFCFHARFAY-QFIPXVFZSA-N -1 3 563.445 4.101 50 30 KIEAHM CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000101162912 554660579 /nfs/dbraw/zinc/66/05/79/554660579.db2.gz YFSIPMMQUIQOJA-HSZRJFAPSA-N -1 3 547.446 4.482 50 30 KIEAHM CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3[O-])=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000101162913 554660516 /nfs/dbraw/zinc/66/05/16/554660516.db2.gz YFSIPMMQUIQOJA-QHCPKHFHSA-N -1 3 547.446 4.482 50 30 KIEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000101220772 554686851 /nfs/dbraw/zinc/68/68/51/554686851.db2.gz VCVCBLFBVKPWFA-ZRBLBEILSA-N -1 3 504.340 4.380 50 30 KIEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Cl)ccc4[O-])c(=O)n32)cc1OCC ZINC000101310631 554718469 /nfs/dbraw/zinc/71/84/69/554718469.db2.gz OARBFKWLJWIRKB-XSZPGNIMSA-N -1 3 555.052 4.121 50 30 KIEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Cl)ccc4[O-])c(=O)n32)cc1OCC ZINC000101310633 554718413 /nfs/dbraw/zinc/71/84/13/554718413.db2.gz OARBFKWLJWIRKB-XXMKCSCWSA-N -1 3 555.052 4.121 50 30 KIEAHM CCCCCCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000101461067 554778425 /nfs/dbraw/zinc/77/84/25/554778425.db2.gz HZNGJGXDWMHVFP-ZVHZXABRSA-N -1 3 505.417 4.088 50 30 KIEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(I)c1O ZINC000102046310 554870153 /nfs/dbraw/zinc/87/01/53/554870153.db2.gz JHOYBCRJWWZQCN-SFHVURJKSA-N -1 3 529.334 4.049 50 30 KIEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(I)c1O ZINC000102046313 554870184 /nfs/dbraw/zinc/87/01/84/554870184.db2.gz JHOYBCRJWWZQCN-GOSISDBHSA-N -1 3 529.334 4.049 50 30 KIEAHM COc1cc(OC)c([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1OC ZINC000102052841 554871986 /nfs/dbraw/zinc/87/19/86/554871986.db2.gz GAHOIOOVYOTWFD-NPMABZOXSA-N -1 3 537.569 4.125 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000102184446 554893815 /nfs/dbraw/zinc/89/38/15/554893815.db2.gz NGCTWBZWYZCEQF-RJGXRXQPSA-N -1 3 500.536 4.458 50 30 KIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102499184 554941884 /nfs/dbraw/zinc/94/18/84/554941884.db2.gz JHZWSZGATINKFN-JBCNATCCSA-N -1 3 510.568 4.421 50 30 KIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102499193 554941910 /nfs/dbraw/zinc/94/19/10/554941910.db2.gz JHZWSZGATINKFN-MRJHHRETSA-N -1 3 510.568 4.421 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000102554788 554963825 /nfs/dbraw/zinc/96/38/25/554963825.db2.gz KUZARHMOMPKZLI-WHIIXXIBSA-N -1 3 538.062 4.354 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000102555905 554964353 /nfs/dbraw/zinc/96/43/53/554964353.db2.gz YDVYJVMSOKSNOX-WHIIXXIBSA-N -1 3 582.513 4.463 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000102862173 555092170 /nfs/dbraw/zinc/09/21/70/555092170.db2.gz OSELEOGXZVQBFU-YTFSRNRJSA-N -1 3 500.536 4.458 50 30 KIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@H]1c1cccc(Br)c1 ZINC000102875874 555105874 /nfs/dbraw/zinc/10/58/74/555105874.db2.gz AVRIJGDVZNDQHU-IAMBOQNYSA-N -1 3 511.420 4.169 50 30 KIEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@@H]1c1cccc(Br)c1 ZINC000102875877 555105989 /nfs/dbraw/zinc/10/59/89/555105989.db2.gz AVRIJGDVZNDQHU-HFEWCJDKSA-N -1 3 511.420 4.169 50 30 KIEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000102883538 555112118 /nfs/dbraw/zinc/11/21/18/555112118.db2.gz GTDWPARDSGWEEX-BGJULJLKSA-N -1 3 568.424 4.195 50 30 KIEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000102883540 555111961 /nfs/dbraw/zinc/11/19/61/555111961.db2.gz GTDWPARDSGWEEX-JEFHYQBXSA-N -1 3 568.424 4.195 50 30 KIEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000102883542 555112064 /nfs/dbraw/zinc/11/20/64/555112064.db2.gz GTDWPARDSGWEEX-NMSSPVSYSA-N -1 3 568.424 4.195 50 30 KIEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000102883543 555112125 /nfs/dbraw/zinc/11/21/25/555112125.db2.gz GTDWPARDSGWEEX-PNHZJWGWSA-N -1 3 568.424 4.195 50 30 KIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102930006 555156123 /nfs/dbraw/zinc/15/61/23/555156123.db2.gz YDQDRGZWNNVUPE-NPJIAGGLSA-N -1 3 502.523 4.297 50 30 KIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102930009 555156486 /nfs/dbraw/zinc/15/64/86/555156486.db2.gz YDQDRGZWNNVUPE-IUKMQXEJSA-N -1 3 502.523 4.297 50 30 KIEAHM N#Cc1ccc(OCC(=O)N(C(=O)COc2ccc(C#N)cc2)c2ccc(N)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cc1 ZINC000102932375 555159904 /nfs/dbraw/zinc/15/99/04/555159904.db2.gz JOMYFCMXHNLBSS-UHFFFAOYSA-N -1 3 616.055 4.484 50 30 KIEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000102997999 555197176 /nfs/dbraw/zinc/19/71/76/555197176.db2.gz SAWCQVPEMPSKQD-UHFFFAOYSA-N -1 3 526.701 4.021 50 30 KIEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)[n-]2)CC1 ZINC000102998012 555197160 /nfs/dbraw/zinc/19/71/60/555197160.db2.gz HECYMBJKXHWWIF-UHFFFAOYSA-N -1 3 539.721 4.135 50 30 KIEAHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1 ZINC000103039221 555224091 /nfs/dbraw/zinc/22/40/91/555224091.db2.gz LFBBXGZWDKXOHB-UHFFFAOYSA-N -1 3 536.104 4.233 50 30 KIEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4C)CC3)cc(=O)[n-]2)CC1 ZINC000103109309 555284537 /nfs/dbraw/zinc/28/45/37/555284537.db2.gz SKVAUIRMRQJGKL-UHFFFAOYSA-N -1 3 522.738 4.190 50 30 KIEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4cccc(C)c4)CC3)cc(=O)[n-]2)CC1 ZINC000103307854 555356713 /nfs/dbraw/zinc/35/67/13/555356713.db2.gz IONLQYUWGOVJQY-UHFFFAOYSA-N -1 3 522.738 4.190 50 30 KIEAHM CCOC(=O)[C@@](NC(=O)Nc1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1)(Oc1ccc(F)cc1)C(F)(F)F ZINC000103539919 555437738 /nfs/dbraw/zinc/43/77/38/555437738.db2.gz YHXSURLGOBSUON-LEWJYISDSA-N -1 3 570.414 4.161 50 30 KIEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@@](Oc2ccc(F)cc2)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F ZINC000103539922 555437783 /nfs/dbraw/zinc/43/77/83/555437783.db2.gz YHXSURLGOBSUON-NHCUHLMSSA-N -1 3 570.414 4.161 50 30 KIEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)N[C@](Oc2ccc(F)cc2)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F ZINC000103539926 555437818 /nfs/dbraw/zinc/43/78/18/555437818.db2.gz YHXSURLGOBSUON-SFTDATJTSA-N -1 3 570.414 4.161 50 30 KIEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@](Oc2ccc(F)cc2)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F ZINC000103539928 555437773 /nfs/dbraw/zinc/43/77/73/555437773.db2.gz YHXSURLGOBSUON-RTWAWAEBSA-N -1 3 570.414 4.161 50 30 KIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854615 571365911 /nfs/dbraw/zinc/36/59/11/571365911.db2.gz DXXPXKXDAMLNDW-ZHHPLPSFSA-N -1 3 502.479 4.406 50 30 KIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854615 571365910 /nfs/dbraw/zinc/36/59/10/571365910.db2.gz DXXPXKXDAMLNDW-ZHHPLPSFSA-N -1 3 502.479 4.406 50 30 KIEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854619 571365935 /nfs/dbraw/zinc/36/59/35/571365935.db2.gz DXXPXKXDAMLNDW-AYWGPLOBSA-N -1 3 502.479 4.406 50 30 KIEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000103854619 571365933 /nfs/dbraw/zinc/36/59/33/571365933.db2.gz DXXPXKXDAMLNDW-AYWGPLOBSA-N -1 3 502.479 4.406 50 30 KIEAHM CN(C)c1nc(=NN=Cc2cc(Br)c([O-])c(Br)c2)nc(NCc2ccccc2)[nH]1 ZINC000104230522 571377485 /nfs/dbraw/zinc/37/74/85/571377485.db2.gz PODNZWXGZXABGE-FOKLQQMPSA-N -1 3 521.217 4.226 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000138302719 571451244 /nfs/dbraw/zinc/45/12/44/571451244.db2.gz PCYADXLCGQXVPN-IRFCIJBXSA-N -1 3 504.329 4.172 50 30 KIEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1OCC ZINC000150509658 571519625 /nfs/dbraw/zinc/51/96/25/571519625.db2.gz KSTHDJBQDIBXTQ-AQIZGWBQSA-N -1 3 629.529 4.239 50 30 KIEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1OCC ZINC000150509661 571519572 /nfs/dbraw/zinc/51/95/72/571519572.db2.gz KSTHDJBQDIBXTQ-ZDGAQAAHSA-N -1 3 629.529 4.239 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000169688914 571558389 /nfs/dbraw/zinc/55/83/89/571558389.db2.gz OSELEOGXZVQBFU-RJGXRXQPSA-N -1 3 500.536 4.458 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000169692377 571558650 /nfs/dbraw/zinc/55/86/50/571558650.db2.gz YDVYJVMSOKSNOX-DRWCTHJISA-N -1 3 582.513 4.463 50 30 KIEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000169693797 571558596 /nfs/dbraw/zinc/55/85/96/571558596.db2.gz KUZARHMOMPKZLI-DRWCTHJISA-N -1 3 538.062 4.354 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000221535312 571604192 /nfs/dbraw/zinc/60/41/92/571604192.db2.gz PCYADXLCGQXVPN-SFHLNBCPSA-N -1 3 504.329 4.172 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000221535371 571604108 /nfs/dbraw/zinc/60/41/08/571604108.db2.gz PCYADXLCGQXVPN-QKNQBKEWSA-N -1 3 504.329 4.172 50 30 KIEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000229967793 572174333 /nfs/dbraw/zinc/17/43/33/572174333.db2.gz NGCTWBZWYZCEQF-YTFSRNRJSA-N -1 3 500.536 4.458 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2)n1 ZINC000239121284 572190733 /nfs/dbraw/zinc/19/07/33/572190733.db2.gz JQFCAJKLHWSLPT-SDHSZQHLSA-N -1 3 524.625 4.287 50 30 KIEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2F)n1 ZINC000239231226 572192177 /nfs/dbraw/zinc/19/21/77/572192177.db2.gz VDWHKJGOAVYBHA-RQTOMXEWSA-N -1 3 542.615 4.426 50 30 KIEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3Cl)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000252428065 572260504 /nfs/dbraw/zinc/26/05/04/572260504.db2.gz PCYADXLCGQXVPN-SVFBPWRDSA-N -1 3 504.329 4.172 50 30 KIEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)c([O-])cc3O)nc(N3CCOCC3)n2)c(Br)c1 ZINC000252593865 572266759 /nfs/dbraw/zinc/26/67/59/572266759.db2.gz BNNWXWANMUGBOP-UHFFFAOYSA-N -1 3 579.253 4.142 50 30 KIEAHM CCOc1cc(C=Nn2cnnc2N=NCc2cc(I)c(O)c(OCC)c2)cc(I)c1[O-] ZINC000252595512 572266887 /nfs/dbraw/zinc/26/68/87/572266887.db2.gz CBHXKKBVMAYJHB-UHFFFAOYSA-N -1 3 662.226 4.024 50 30 KIEAHM [O-]c1c(I)cc(I)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252600757 572267367 /nfs/dbraw/zinc/26/73/67/572267367.db2.gz DUKLZIUNXVEDPI-UHFFFAOYSA-N -1 3 633.276 4.213 50 30 KIEAHM O=C1CSC(=NN=Cc2cc(I)cc(I)c2OCc2ccccc2)[N-]1 ZINC000252611572 572268347 /nfs/dbraw/zinc/26/83/47/572268347.db2.gz ILDNJAAGYSPAPI-UHFFFAOYSA-N -1 3 577.185 4.028 50 30 KIEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(N3CCOCC3)n2)c(Br)c1 ZINC000252612409 572268313 /nfs/dbraw/zinc/26/83/13/572268313.db2.gz ISODFXFMIJAAIZ-UHFFFAOYSA-N -1 3 563.254 4.437 50 30 KIEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1 ZINC000252619621 572269234 /nfs/dbraw/zinc/26/92/34/572269234.db2.gz LRIQWLVIAXSEJO-UHFFFAOYSA-N -1 3 538.328 4.385 50 30 KIEAHM COc1c(I)cc(I)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 ZINC000252624572 572270267 /nfs/dbraw/zinc/27/02/67/572270267.db2.gz PRAQACWOPXIZFV-UHFFFAOYSA-N -1 3 702.251 4.024 50 30 KIEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(I)ccc3O)nc(N3CCCCC3)n2)cc1 ZINC000252630118 572271236 /nfs/dbraw/zinc/27/12/36/572271236.db2.gz UUYYIFAUIURLMN-UHFFFAOYSA-N -1 3 560.356 4.270 50 30 KIEAHM COCCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000252634623 572271751 /nfs/dbraw/zinc/27/17/51/572271751.db2.gz WPICIHHIHLWOSP-OYBLBNEUSA-N -1 3 510.353 4.256 50 30 KIEAHM COCCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000252634624 572271704 /nfs/dbraw/zinc/27/17/04/572271704.db2.gz WPICIHHIHLWOSP-UBLAJHMLSA-N -1 3 510.353 4.256 50 30 KIEAHM COc1cc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c([O-])c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000252636701 572271965 /nfs/dbraw/zinc/27/19/65/572271965.db2.gz XLBOOGSNGUZVRS-UHFFFAOYSA-N -1 3 550.619 4.498 50 30 KIEAHM [O-]c1ccc(I)cc1CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1 ZINC000252642282 572272538 /nfs/dbraw/zinc/27/25/38/572272538.db2.gz ZKQJIQOGKFGSBX-UHFFFAOYSA-N -1 3 567.391 4.361 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(I)c1[O-] ZINC000252670311 572275904 /nfs/dbraw/zinc/27/59/04/572275904.db2.gz KDRLRRVSTMZKRF-RUZDIDTESA-N -1 3 626.472 4.305 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(I)c1[O-] ZINC000252670312 572275914 /nfs/dbraw/zinc/27/59/14/572275914.db2.gz KDRLRRVSTMZKRF-VWLOTQADSA-N -1 3 626.472 4.305 50 30 KIEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1OCC ZINC000252670481 572276047 /nfs/dbraw/zinc/27/60/47/572276047.db2.gz KSTHDJBQDIBXTQ-RUZDIDTESA-N -1 3 629.529 4.239 50 30 KIEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1OCC ZINC000252670482 572276029 /nfs/dbraw/zinc/27/60/29/572276029.db2.gz KSTHDJBQDIBXTQ-VWLOTQADSA-N -1 3 629.529 4.239 50 30 KIEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(Cl)ccc4[O-])c(=O)n32)cc1OCC ZINC000252671716 572277195 /nfs/dbraw/zinc/27/71/95/572277195.db2.gz OARBFKWLJWIRKB-RUZDIDTESA-N -1 3 555.052 4.121 50 30 KIEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(Cl)ccc4[O-])c(=O)n32)cc1OCC ZINC000252671717 572277113 /nfs/dbraw/zinc/27/71/13/572277113.db2.gz OARBFKWLJWIRKB-VWLOTQADSA-N -1 3 555.052 4.121 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(Br)c1[O-] ZINC000252672129 572277514 /nfs/dbraw/zinc/27/75/14/572277514.db2.gz PIDNOCSWFKSRGI-RUZDIDTESA-N -1 3 579.472 4.463 50 30 KIEAHM COc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)cc(Br)c1[O-] ZINC000252672130 572277509 /nfs/dbraw/zinc/27/75/09/572277509.db2.gz PIDNOCSWFKSRGI-VWLOTQADSA-N -1 3 579.472 4.463 50 30 KIEAHM