smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000000635207 551505911 /nfs/dbraw/zinc/50/59/11/551505911.db2.gz BIJHJECCTRKZFF-IBGZPJMESA-N -1 0 528.970 4.692 50 30 KJEARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C(=O)[N-]C2=S)cc1 ZINC000000646054 551507705 /nfs/dbraw/zinc/50/77/05/551507705.db2.gz ORHXVGUGODXUQC-BKUYFWCQSA-N -1 0 516.648 4.746 50 30 KJEARM Cc1[n-]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000000647491 551508676 /nfs/dbraw/zinc/50/86/76/551508676.db2.gz YDXGXLKGRBEZJM-XLIONFOSSA-N -1 0 508.401 4.529 50 30 KJEARM Cc1[n-]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000000647493 551508658 /nfs/dbraw/zinc/50/86/58/551508658.db2.gz YDXGXLKGRBEZJM-YLJYHZDGSA-N -1 0 508.401 4.529 50 30 KJEARM Cc1[n-]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000000647495 551508671 /nfs/dbraw/zinc/50/86/71/551508671.db2.gz YDXGXLKGRBEZJM-PXNSSMCTSA-N -1 0 508.401 4.529 50 30 KJEARM Cc1[n-]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000000647497 551508692 /nfs/dbraw/zinc/50/86/92/551508692.db2.gz YDXGXLKGRBEZJM-FXAWDEMLSA-N -1 0 508.401 4.529 50 30 KJEARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(Br)cc1OCc1ccccc1C#N ZINC000000658567 551514505 /nfs/dbraw/zinc/51/45/05/551514505.db2.gz LRQBSYWCJYVIGJ-JMIUGGIZSA-N -1 0 566.408 4.879 50 30 KJEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000000665325 551517013 /nfs/dbraw/zinc/51/70/13/551517013.db2.gz MZKRYLBWHJNIHU-CXUHLZMHSA-N -1 0 510.171 4.983 50 30 KJEARM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1OCC(=O)[O-] ZINC000000665704 551517124 /nfs/dbraw/zinc/51/71/24/551517124.db2.gz RFSRLXDCESGBHU-UHFFFAOYSA-N -1 0 502.405 4.886 50 30 KJEARM COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c(Br)cc1OCC(=O)[O-] ZINC000000673126 551520121 /nfs/dbraw/zinc/52/01/21/551520121.db2.gz QMBFCJYTIRAXQW-UHFFFAOYSA-N -1 0 532.431 4.894 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000000702574 551529568 /nfs/dbraw/zinc/52/95/68/551529568.db2.gz VZHOOGLKDKBVLF-NRFANRHFSA-N -1 0 540.569 4.876 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000000702575 551529601 /nfs/dbraw/zinc/52/96/01/551529601.db2.gz VZHOOGLKDKBVLF-OAQYLSRUSA-N -1 0 540.569 4.876 50 30 KJEARM Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000000726767 551538388 /nfs/dbraw/zinc/53/83/88/551538388.db2.gz URACHUYAXRGUDO-WPWMEQJKSA-N -1 0 535.651 4.754 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1C ZINC000000728000 551538905 /nfs/dbraw/zinc/53/89/05/551538905.db2.gz KMIQMPAPFXRLRE-FQEVSTJZSA-N -1 0 510.543 4.867 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000000728001 551538891 /nfs/dbraw/zinc/53/88/91/551538891.db2.gz KMIQMPAPFXRLRE-HXUWFJFHSA-N -1 0 510.543 4.867 50 30 KJEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000000797772 551543259 /nfs/dbraw/zinc/54/32/59/551543259.db2.gz ANLUQDQKMXCVRE-VWLOTQADSA-N -1 0 511.530 4.714 50 30 KJEARM C#Cc1cccc(N2C(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)c4)cc3C2=O)c1 ZINC000000808579 551543686 /nfs/dbraw/zinc/54/36/86/551543686.db2.gz LDIGTSXWHNVHJD-UHFFFAOYSA-N -1 0 528.476 4.760 50 30 KJEARM CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000001037225 551598553 /nfs/dbraw/zinc/59/85/53/551598553.db2.gz KFKDNPFWTSCXLQ-FSJBWODESA-N -1 0 512.198 4.681 50 30 KJEARM COc1cc(NC(=S)N/N=C/c2cc(Br)cc(Br)c2[O-])c(OC)cc1Cl ZINC000001048201 551599377 /nfs/dbraw/zinc/59/93/77/551599377.db2.gz SYADWSOTSKEPFH-IFRROFPPSA-N -1 0 523.634 4.908 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(Br)c2)nc1C ZINC000001155446 551619404 /nfs/dbraw/zinc/61/94/04/551619404.db2.gz BTVMWVPSHSQMFH-INIZCTEOSA-N -1 0 517.357 4.685 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(Br)c2)nc1C ZINC000001155447 551619361 /nfs/dbraw/zinc/61/93/61/551619361.db2.gz BTVMWVPSHSQMFH-MRXNPFEDSA-N -1 0 517.357 4.685 50 30 KJEARM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000001431235 551670232 /nfs/dbraw/zinc/67/02/32/551670232.db2.gz DGLIFEVXUAOZRS-PUAOIOHZSA-N -1 0 522.554 4.631 50 30 KJEARM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000001431236 551670267 /nfs/dbraw/zinc/67/02/67/551670267.db2.gz DGLIFEVXUAOZRS-CPJLOUKISA-N -1 0 522.554 4.631 50 30 KJEARM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000001431237 551670196 /nfs/dbraw/zinc/67/01/96/551670196.db2.gz DGLIFEVXUAOZRS-IVCQMTBJSA-N -1 0 522.554 4.631 50 30 KJEARM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc([N+](=O)[O-])c1[O-] ZINC000001431238 551670279 /nfs/dbraw/zinc/67/02/79/551670279.db2.gz DGLIFEVXUAOZRS-LMKMVOKYSA-N -1 0 522.554 4.631 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001450194 551674924 /nfs/dbraw/zinc/67/49/24/551674924.db2.gz UVZZYJYXPQBMNM-NRFANRHFSA-N -1 0 522.535 4.707 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001450195 551675287 /nfs/dbraw/zinc/67/52/87/551675287.db2.gz UVZZYJYXPQBMNM-OAQYLSRUSA-N -1 0 522.535 4.707 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2cccc(Br)c2)nc1C ZINC000001450346 551675136 /nfs/dbraw/zinc/67/51/36/551675136.db2.gz ILDVKTSTCPAWOD-SFHVURJKSA-N -1 0 543.395 4.792 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2cccc(Br)c2)nc1C ZINC000001450347 551675212 /nfs/dbraw/zinc/67/52/12/551675212.db2.gz ILDVKTSTCPAWOD-GOSISDBHSA-N -1 0 543.395 4.792 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(Br)cc2)nc1C ZINC000001450350 551675199 /nfs/dbraw/zinc/67/51/99/551675199.db2.gz IFJBVNKGBIEAMG-SFHVURJKSA-N -1 0 543.395 4.792 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(Br)cc2)nc1C ZINC000001450351 551675268 /nfs/dbraw/zinc/67/52/68/551675268.db2.gz IFJBVNKGBIEAMG-GOSISDBHSA-N -1 0 543.395 4.792 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000001451283 551675548 /nfs/dbraw/zinc/67/55/48/551675548.db2.gz ACIZFJWTKAYXQB-FQEVSTJZSA-N -1 0 529.343 4.554 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000001451284 551675585 /nfs/dbraw/zinc/67/55/85/551675585.db2.gz ACIZFJWTKAYXQB-HXUWFJFHSA-N -1 0 529.343 4.554 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000001458596 551677391 /nfs/dbraw/zinc/67/73/91/551677391.db2.gz SLNYTMUCUOBFBR-FQEVSTJZSA-N -1 0 526.542 4.567 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000001458597 551677403 /nfs/dbraw/zinc/67/74/03/551677403.db2.gz SLNYTMUCUOBFBR-HXUWFJFHSA-N -1 0 526.542 4.567 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Br)c2)nc1C ZINC000001458653 551677252 /nfs/dbraw/zinc/67/72/52/551677252.db2.gz YQLSPTCRKDJEEP-INIZCTEOSA-N -1 0 517.357 4.767 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Br)c2)nc1C ZINC000001458654 551677332 /nfs/dbraw/zinc/67/73/32/551677332.db2.gz YQLSPTCRKDJEEP-MRXNPFEDSA-N -1 0 517.357 4.767 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2F)cc1C ZINC000001477147 551681241 /nfs/dbraw/zinc/68/12/41/551681241.db2.gz VQLIJYRHRAGMLK-FQEVSTJZSA-N -1 0 510.543 4.867 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2F)cc1C ZINC000001477148 551681210 /nfs/dbraw/zinc/68/12/10/551681210.db2.gz VQLIJYRHRAGMLK-HXUWFJFHSA-N -1 0 510.543 4.867 50 30 KJEARM N#CCCN(C(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc2nsnc21)C1CCCCC1 ZINC000001763501 551694662 /nfs/dbraw/zinc/69/46/62/551694662.db2.gz CUBZNNBHLBJGSG-UHFFFAOYSA-N -1 0 504.037 4.834 50 30 KJEARM O=c1[n-]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(Cl)c1)N2 ZINC000001790891 551701478 /nfs/dbraw/zinc/70/14/78/551701478.db2.gz XMJHCYUFLUFOBC-UHFFFAOYSA-N -1 0 506.765 4.511 50 30 KJEARM C=CCn1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000001815470 551707505 /nfs/dbraw/zinc/70/75/05/551707505.db2.gz MBDMEIAAZBRJCQ-UHFFFAOYSA-N -1 0 563.617 4.621 50 30 KJEARM O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])cc2)CC1 ZINC000001838905 551713325 /nfs/dbraw/zinc/71/33/25/551713325.db2.gz BZLQYRJQRPQNDU-ZVHZXABRSA-N -1 0 515.389 4.837 50 30 KJEARM C[C@H](NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N[C@@H](C)c3ccccc3)ccc1-2)c1ccccc1 ZINC000001875306 551721642 /nfs/dbraw/zinc/72/16/42/551721642.db2.gz DLIZEIUKNQTLLN-PMACEKPBSA-N -1 0 561.685 4.973 50 30 KJEARM C[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N[C@@H](C)c3ccccc3)ccc1-2)c1ccccc1 ZINC000001875307 551721563 /nfs/dbraw/zinc/72/15/63/551721563.db2.gz DLIZEIUKNQTLLN-BGYRXZFFSA-N -1 0 561.685 4.973 50 30 KJEARM C[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N[C@H](C)c3ccccc3)ccc1-2)c1ccccc1 ZINC000001875309 551721630 /nfs/dbraw/zinc/72/16/30/551721630.db2.gz DLIZEIUKNQTLLN-WOJBJXKFSA-N -1 0 561.685 4.973 50 30 KJEARM COC(=O)[C@](O)(c1ccc([N-]C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000001892999 551726948 /nfs/dbraw/zinc/72/69/48/551726948.db2.gz XWJIMVSKSHMLFL-GOSISDBHSA-N -1 0 562.385 4.589 50 30 KJEARM COC(=O)[C@@](O)(c1ccc([N-]C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000001893002 551726902 /nfs/dbraw/zinc/72/69/02/551726902.db2.gz XWJIMVSKSHMLFL-SFHVURJKSA-N -1 0 562.385 4.589 50 30 KJEARM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)[O-])ccc5C)o4)c(=O)n32)cc1 ZINC000002049361 551737300 /nfs/dbraw/zinc/73/73/00/551737300.db2.gz KNAMOYYVGRJTJV-ASZNLBCTSA-N -1 0 584.650 4.630 50 30 KJEARM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)[O-])ccc5C)o4)c(=O)n32)cc1 ZINC000002049363 551737284 /nfs/dbraw/zinc/73/72/84/551737284.db2.gz KNAMOYYVGRJTJV-YNMQQHPQSA-N -1 0 584.650 4.630 50 30 KJEARM CS(=O)(=O)c1ccc2nc([N-]C(NC(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F)sc2c1 ZINC000002050337 551738308 /nfs/dbraw/zinc/73/83/08/551738308.db2.gz GXVBFVXBNFSEGH-UHFFFAOYSA-N -1 0 515.432 4.502 50 30 KJEARM C#CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000002080521 551751251 /nfs/dbraw/zinc/75/12/51/551751251.db2.gz AIETZQZGPDQEOD-XDHOZWIPSA-N -1 0 563.369 4.637 50 30 KJEARM N#Cc1ccccc1COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1I ZINC000002080642 551751267 /nfs/dbraw/zinc/75/12/67/551751267.db2.gz NWTCSOFJNSKDQC-JAIQZWGSSA-N -1 0 583.382 4.712 50 30 KJEARM C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC ZINC000002116865 551769441 /nfs/dbraw/zinc/76/94/41/551769441.db2.gz WKPOKIGTYNSTPZ-UHFFFAOYSA-N -1 0 542.426 4.748 50 30 KJEARM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(OC)cc4OC)C3=O)c2C)cc1 ZINC000002117060 551769445 /nfs/dbraw/zinc/76/94/45/551769445.db2.gz BKKHSVGCACZZGZ-HZHRSRAPSA-N -1 0 517.607 4.507 50 30 KJEARM C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(OC)cc4OC)C3=O)c2C)cc1 ZINC000002117063 551769433 /nfs/dbraw/zinc/76/94/33/551769433.db2.gz BKKHSVGCACZZGZ-HAHDFKILSA-N -1 0 517.607 4.507 50 30 KJEARM COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1[N-]N=C(C#N)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000002148584 551777137 /nfs/dbraw/zinc/77/71/37/551777137.db2.gz WTXFDXHIONHJGH-XYGWBWBKSA-N -1 0 521.686 4.911 50 30 KJEARM C=CCn1c([N-]S(=O)(=O)c2ccc(F)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000002293476 552088921 /nfs/dbraw/zinc/08/89/21/552088921.db2.gz PTAVHGCFBKNBIT-UHFFFAOYSA-N -1 0 536.610 4.852 50 30 KJEARM C=CCn1c([N-]S(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000002327355 552095380 /nfs/dbraw/zinc/09/53/80/552095380.db2.gz DCIBEKBKAOZGMO-UHFFFAOYSA-N -1 0 518.620 4.713 50 30 aggregator KJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002397903 552110665 /nfs/dbraw/zinc/11/06/65/552110665.db2.gz GKBZOXSFCMQPIU-HHHXNRCGSA-N -1 0 509.528 4.960 50 30 KJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002397904 552110622 /nfs/dbraw/zinc/11/06/22/552110622.db2.gz GKBZOXSFCMQPIU-MHZLTWQESA-N -1 0 509.528 4.960 50 30 KJEARM O=S(=O)([N-]c1ncccn1)c1ccc(-c2ccc(C=NNC(=S)Nc3cccc(Cl)c3)o2)cc1 ZINC000002638358 1066517264 /nfs/dbraw/zinc/51/72/64/1066517264.db2.gz XGTSYFYOMLFFLT-UHFFFAOYSA-N -1 0 513.004 4.511 50 30 KJEARM O=C(Cc1ccc(Br)cc1)[N-]S(=O)(=O)c1ccc(CNC(=O)Cc2ccc(Br)cc2)cc1 ZINC000002728506 552167635 /nfs/dbraw/zinc/16/76/35/552167635.db2.gz FREFBQBUMOIHFO-UHFFFAOYSA-N -1 0 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O=C1C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccco1 ZINC000006017217 552519984 /nfs/dbraw/zinc/51/99/84/552519984.db2.gz QDCGFXHPANJLLV-FQEVSTJZSA-N -1 0 571.976 4.913 50 30 KJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006023326 552520112 /nfs/dbraw/zinc/52/01/12/552520112.db2.gz JQOLWTBGRSJSLO-XMMPIXPASA-N -1 0 591.623 4.984 50 30 KJEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1Br ZINC000006073541 552521290 /nfs/dbraw/zinc/52/12/90/552521290.db2.gz HCFQWYWUHLXZIJ-OQLLNIDSSA-N -1 0 522.218 4.608 50 30 KJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006143329 552545127 /nfs/dbraw/zinc/54/51/27/552545127.db2.gz JQOLWTBGRSJSLO-DEOSSOPVSA-N -1 0 591.623 4.984 50 30 KJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1O ZINC000006143330 552545189 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/nfs/dbraw/zinc/99/50/53/552995053.db2.gz SJKGPTMKQMRIRV-XDHOZWIPSA-N -1 0 563.369 4.637 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccccc4C#N)c3=O)n2)cc1 ZINC000008396555 552995565 /nfs/dbraw/zinc/99/55/65/552995565.db2.gz RGAZXRRBMAWBGH-KRUMMXJUSA-N -1 0 523.534 4.818 50 30 KJEARM COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c1=O ZINC000008396616 552995521 /nfs/dbraw/zinc/99/55/21/552995521.db2.gz GTOFAGXNUOWAKQ-MOHJPFBDSA-N -1 0 515.349 4.680 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccccc4OC)c3=O)n2)cc1 ZINC000008397582 552997017 /nfs/dbraw/zinc/99/70/17/552997017.db2.gz VCINLKDBVJJLBI-RMLRFSFXSA-N -1 0 528.550 4.955 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4cccc(OC)c4)c3=O)n2)cc1 ZINC000008397584 552997118 /nfs/dbraw/zinc/99/71/18/552997118.db2.gz JKOZTWPTIVLHFG-RMLRFSFXSA-N -1 0 528.550 4.955 50 30 KJEARM COc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccc(OC)cc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008397591 552997077 /nfs/dbraw/zinc/99/70/77/552997077.db2.gz YDSGBWUEIXCDTP-RMLRFSFXSA-N -1 0 528.550 4.955 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc([N+](=O)[O-])cc4OC)c3=O)n2)cc1 ZINC000008398101 552998332 /nfs/dbraw/zinc/99/83/32/552998332.db2.gz UJVSVVUOFLGLMO-OLFWJLLRSA-N -1 0 528.550 4.955 50 30 KJEARM COc1ccc(OC)c(N=Nc2c(=O)n(-c3nc(C(C)(C)C)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000008398428 552999139 /nfs/dbraw/zinc/99/91/39/552999139.db2.gz OOZYLTHSIAXAOZ-SZXQPVLSSA-N -1 0 508.560 4.585 50 30 KJEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cc2)no1 ZINC000008398730 552999638 /nfs/dbraw/zinc/99/96/38/552999638.db2.gz ATCMFYGBWBTTGQ-UHFFFAOYSA-N -1 0 561.329 4.621 50 30 KJEARM O=C([N-]S(=O)(=O)c1ccccc1Cl)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000008398911 553000115 /nfs/dbraw/zinc/00/01/15/553000115.db2.gz WYXIIZNRMSXKOL-UHFFFAOYSA-N -1 0 645.766 4.779 50 30 KJEARM CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(I)c1OC ZINC000008399665 553001808 /nfs/dbraw/zinc/00/18/08/553001808.db2.gz ZZNIWPNUOZYEMF-BIQZSBNKSA-N -1 0 538.363 4.631 50 30 KJEARM COCCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)S/C1=N\c1ccccc1 ZINC000008400497 553004648 /nfs/dbraw/zinc/00/46/48/553004648.db2.gz KUGIWPBSFZYPJX-NNIDOINMSA-N -1 0 570.259 4.925 50 30 KJEARM [O-]c1c(Br)cc(Br)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008427182 553019540 /nfs/dbraw/zinc/01/95/40/553019540.db2.gz XFDXQSAOVIQVNL-YDZHTSKRSA-N -1 0 539.276 4.529 50 30 KJEARM CCCCN(CCCC)c1nc([N-]N=C2c3ccccc3NC2=O)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000008427577 553020236 /nfs/dbraw/zinc/02/02/36/553020236.db2.gz AHSBKGYCXLBUDM-UHFFFAOYSA-N -1 0 503.567 4.698 50 30 KJEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3cccnc3)C2)cc1OC ZINC000008432796 553027169 /nfs/dbraw/zinc/02/71/69/553027169.db2.gz BOJMURBQDWGEOG-KEEVHDRGSA-N -1 0 527.577 4.864 50 30 KJEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3cccnc3)C2)cc1OC ZINC000008432797 553027147 /nfs/dbraw/zinc/02/71/47/553027147.db2.gz BOJMURBQDWGEOG-WRGVRERRSA-N -1 0 527.577 4.864 50 30 KJEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3cccnc3)C2)cc1OC ZINC000008432798 553027164 /nfs/dbraw/zinc/02/71/64/553027164.db2.gz BOJMURBQDWGEOG-PRAQEBQASA-N -1 0 527.577 4.864 50 30 KJEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3cccnc3)C2)cc1OC ZINC000008432799 553027110 /nfs/dbraw/zinc/02/71/10/553027110.db2.gz BOJMURBQDWGEOG-WENCNXQZSA-N -1 0 527.577 4.864 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000008433351 553028803 /nfs/dbraw/zinc/02/88/03/553028803.db2.gz RWDOEDUFXZXPRR-JOCHJYFZSA-N -1 0 582.631 4.754 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000008433352 553028750 /nfs/dbraw/zinc/02/87/50/553028750.db2.gz 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/nfs/dbraw/zinc/03/67/37/553036737.db2.gz IWYVGFIQOUCMCP-QFIPXVFZSA-N -1 0 532.387 4.690 50 30 KJEARM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 ZINC000008445294 553053901 /nfs/dbraw/zinc/05/39/01/553053901.db2.gz VSXNFFPEMXLPLH-ZGOFBEGVSA-N -1 0 605.068 4.975 50 30 KJEARM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(-c5cc(C(=O)[O-])ccc5Cl)o4)c(=O)n32)cc1 ZINC000008445295 553053882 /nfs/dbraw/zinc/05/38/82/553053882.db2.gz VSXNFFPEMXLPLH-BIWBSIMWSA-N -1 0 605.068 4.975 50 30 KJEARM CCCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccccc1 ZINC000008451864 553062236 /nfs/dbraw/zinc/06/22/36/553062236.db2.gz YZCZBHSNCHWDAB-XNJQSHTLSA-N -1 0 505.390 4.935 50 30 KJEARM CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2OCC(=O)[O-])C2=C1CCCC2=O ZINC000008461832 553075419 /nfs/dbraw/zinc/07/54/19/553075419.db2.gz FTNCWZXKFRDDIM-UHFFFAOYSA-N -1 0 539.220 4.718 50 30 KJEARM O=C([O-])COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000008461842 553075442 /nfs/dbraw/zinc/07/54/42/553075442.db2.gz XWPUIBAIDBRKIP-UHFFFAOYSA-N -1 0 526.177 4.803 50 30 KJEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)cc2)c1C ZINC000008576250 553078046 /nfs/dbraw/zinc/07/80/46/553078046.db2.gz FIZPWQXUGHNYCF-UHFFFAOYSA-N -1 0 562.576 4.808 50 30 KJEARM CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000008684320 553113422 /nfs/dbraw/zinc/11/34/22/553113422.db2.gz HJHTUVLNBHRHEL-DEOSSOPVSA-N -1 0 547.589 4.546 50 30 KJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC ZINC000008694698 553120398 /nfs/dbraw/zinc/12/03/98/553120398.db2.gz DDVXBJCJMIBODN-JOCHJYFZSA-N -1 0 538.350 4.947 50 30 KJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC ZINC000008694699 553120324 /nfs/dbraw/zinc/12/03/24/553120324.db2.gz DDVXBJCJMIBODN-QFIPXVFZSA-N -1 0 538.350 4.947 50 30 KJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000008694728 553120439 /nfs/dbraw/zinc/12/04/39/553120439.db2.gz KQLRVPZBINWVJQ-OAQYLSRUSA-N -1 0 502.361 4.681 50 30 KJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000008694729 553120373 /nfs/dbraw/zinc/12/03/73/553120373.db2.gz KQLRVPZBINWVJQ-NRFANRHFSA-N -1 0 502.361 4.681 50 30 KJEARM O=C(Nc1c(N=Nc2ccc(Cl)cc2)c(=O)[n-]n1C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008694843 553120842 /nfs/dbraw/zinc/12/08/42/553120842.db2.gz HTXFUWSKTMIOAC-HJRMTRJPSA-N -1 0 514.756 4.841 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000008744188 553133897 /nfs/dbraw/zinc/13/38/97/553133897.db2.gz FLJRZFCGJKFICT-SFHVURJKSA-N -1 0 500.374 4.791 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008744189 553133862 /nfs/dbraw/zinc/13/38/62/553133862.db2.gz FLJRZFCGJKFICT-GOSISDBHSA-N -1 0 500.374 4.791 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008827507 553156599 /nfs/dbraw/zinc/15/65/99/553156599.db2.gz BJCXVACXWBIWHA-LJQANCHMSA-N -1 0 507.524 4.546 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(OC(C)C)cc2)nc1C ZINC000008827803 553156976 /nfs/dbraw/zinc/15/69/76/553156976.db2.gz LUFITJUSNAGRGN-OAQYLSRUSA-N -1 0 522.579 4.817 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(OC(C)C)cc2)nc1C ZINC000008827804 553156997 /nfs/dbraw/zinc/15/69/97/553156997.db2.gz LUFITJUSNAGRGN-NRFANRHFSA-N -1 0 522.579 4.817 50 30 KJEARM CCCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000008827805 553157011 /nfs/dbraw/zinc/15/70/11/553157011.db2.gz PPXJDPPBTKDZBS-OAQYLSRUSA-N -1 0 522.579 4.818 50 30 KJEARM CCCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000008827806 553156927 /nfs/dbraw/zinc/15/69/27/553156927.db2.gz PPXJDPPBTKDZBS-NRFANRHFSA-N -1 0 522.579 4.818 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC ZINC000008837738 553164437 /nfs/dbraw/zinc/16/44/37/553164437.db2.gz HQKZDEUSULTAFT-HXUWFJFHSA-N -1 0 510.499 4.837 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccc(F)c2)nc1C ZINC000008837777 553164460 /nfs/dbraw/zinc/16/44/60/553164460.db2.gz DTCYRIJKUWATNC-HXUWFJFHSA-N -1 0 510.543 4.867 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc(F)c2)nc1C ZINC000008837778 553164444 /nfs/dbraw/zinc/16/44/44/553164444.db2.gz DTCYRIJKUWATNC-FQEVSTJZSA-N -1 0 510.543 4.867 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008837965 553164811 /nfs/dbraw/zinc/16/48/11/553164811.db2.gz FEYRVKRWDMKEHZ-QGZVFWFLSA-N -1 0 513.915 4.583 50 30 KJEARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)c1 ZINC000008843206 553165240 /nfs/dbraw/zinc/16/52/40/553165240.db2.gz UKOUMGWNPTYNLZ-CIAFOILYSA-N -1 0 516.351 4.875 50 30 KJEARM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000008845231 553165494 /nfs/dbraw/zinc/16/54/94/553165494.db2.gz IYBLSLYNSBCPEF-HSZRJFAPSA-N -1 0 521.595 4.970 50 30 KJEARM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000008845232 553165658 /nfs/dbraw/zinc/16/56/58/553165658.db2.gz IYBLSLYNSBCPEF-QHCPKHFHSA-N -1 0 521.595 4.970 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008858569 553169287 /nfs/dbraw/zinc/16/92/87/553169287.db2.gz MBPUAMKTBSWYKW-OAQYLSRUSA-N -1 0 522.579 4.818 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008858570 553169311 /nfs/dbraw/zinc/16/93/11/553169311.db2.gz MBPUAMKTBSWYKW-NRFANRHFSA-N -1 0 522.579 4.818 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008861784 553170530 /nfs/dbraw/zinc/17/05/30/553170530.db2.gz BJCXVACXWBIWHA-IBGZPJMESA-N -1 0 507.524 4.546 50 30 KJEARM COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2F)cc1 ZINC000008868992 553171012 /nfs/dbraw/zinc/17/10/12/553171012.db2.gz VGMBUWWOKBOBMA-DSWYMIRZSA-N -1 0 507.543 4.693 50 30 KJEARM COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2F)cc1 ZINC000008868994 553171027 /nfs/dbraw/zinc/17/10/27/553171027.db2.gz VGMBUWWOKBOBMA-RPHWMWBOSA-N -1 0 507.543 4.693 50 30 KJEARM COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2F)cc1 ZINC000008868997 553171081 /nfs/dbraw/zinc/17/10/81/553171081.db2.gz KJYMWRPQACPXNA-JVEWKGNHSA-N -1 0 521.570 4.736 50 30 KJEARM COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2F)cc1 ZINC000008868999 553171087 /nfs/dbraw/zinc/17/10/87/553171087.db2.gz KJYMWRPQACPXNA-DQHMDIJASA-N -1 0 521.570 4.736 50 30 KJEARM O=C(NCc1ccccc1)c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000008872076 553172225 /nfs/dbraw/zinc/17/22/25/553172225.db2.gz OEZNLBKWPRUKAV-MXNGAVTRSA-N -1 0 518.533 4.744 50 30 KJEARM Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)cc(Br)c3[O-])nc(N3CCOCC3)n2)c1 ZINC000008872724 553173795 /nfs/dbraw/zinc/17/37/95/553173795.db2.gz WDWKAFSVBLJHTC-BRJLIKDPSA-N -1 0 577.281 4.745 50 30 KJEARM O=C([O-])c1cc(-c2ccc(CN=Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)ccc1Cl ZINC000008872965 553174651 /nfs/dbraw/zinc/17/46/51/553174651.db2.gz XWDJOKMXZWOPKA-MUXKCCDJSA-N -1 0 537.939 4.649 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008892347 553176767 /nfs/dbraw/zinc/17/67/67/553176767.db2.gz SLZTZCUWMYHRFM-HXUWFJFHSA-N -1 0 517.332 4.581 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008892348 553176793 /nfs/dbraw/zinc/17/67/93/553176793.db2.gz SLZTZCUWMYHRFM-FQEVSTJZSA-N -1 0 517.332 4.581 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000008894821 553177791 /nfs/dbraw/zinc/17/77/91/553177791.db2.gz QQJCTNBJIOMUSF-HSZRJFAPSA-N -1 0 508.527 4.579 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000008894825 553177782 /nfs/dbraw/zinc/17/77/82/553177782.db2.gz QQJCTNBJIOMUSF-QHCPKHFHSA-N -1 0 508.527 4.579 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC ZINC000008903118 553182768 /nfs/dbraw/zinc/18/27/68/553182768.db2.gz HQKZDEUSULTAFT-FQEVSTJZSA-N -1 0 510.499 4.837 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008903969 553183230 /nfs/dbraw/zinc/18/32/30/553183230.db2.gz FEYRVKRWDMKEHZ-KRWDZBQOSA-N -1 0 513.915 4.583 50 30 KJEARM O=c1c(N=Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000008916059 553186588 /nfs/dbraw/zinc/18/65/88/553186588.db2.gz QLOAOYGVNXILTG-QYQHSDTDSA-N -1 0 513.495 4.846 50 30 KJEARM O=C(NCc1ccccc1)c1ccccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000008925908 553190773 /nfs/dbraw/zinc/19/07/73/553190773.db2.gz JSBZAMSUHRSUQU-QVAGMWBUSA-N -1 0 518.533 4.744 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@H]2c2cccc(F)c2)nc1C ZINC000008934695 553192890 /nfs/dbraw/zinc/19/28/90/553192890.db2.gz RDLWQKZUSXKOLA-GOSISDBHSA-N -1 0 516.934 4.822 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@@H]2c2cccc(F)c2)nc1C ZINC000008934696 553192858 /nfs/dbraw/zinc/19/28/58/553192858.db2.gz RDLWQKZUSXKOLA-SFHVURJKSA-N -1 0 516.934 4.822 50 30 KJEARM COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000008964796 553194769 /nfs/dbraw/zinc/19/47/69/553194769.db2.gz KMASJEGKTCPBQQ-HMILPKGGSA-N -1 0 514.534 4.832 50 30 biogenic KJEARM COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000008964797 553194791 /nfs/dbraw/zinc/19/47/91/553194791.db2.gz KMASJEGKTCPBQQ-VKGTZQKMSA-N -1 0 514.534 4.832 50 30 biogenic KJEARM COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000008964798 553194785 /nfs/dbraw/zinc/19/47/85/553194785.db2.gz KMASJEGKTCPBQQ-WHLCRQNOSA-N -1 0 514.534 4.832 50 30 biogenic KJEARM COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000008964799 553194772 /nfs/dbraw/zinc/19/47/72/553194772.db2.gz KMASJEGKTCPBQQ-GDJIYFAZSA-N -1 0 514.534 4.832 50 30 biogenic KJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccccc2)cc1 ZINC000009007993 553198493 /nfs/dbraw/zinc/19/84/93/553198493.db2.gz PQQIVPZEWSXUNC-OAQYLSRUSA-N -1 0 504.564 4.976 50 30 KJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccccc2)cc1 ZINC000009007994 553198483 /nfs/dbraw/zinc/19/84/83/553198483.db2.gz PQQIVPZEWSXUNC-NRFANRHFSA-N -1 0 504.564 4.976 50 30 KJEARM CCOC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2[O-])sc2c1CCN(C)C2 ZINC000009034169 553201947 /nfs/dbraw/zinc/20/19/47/553201947.db2.gz RFVQKNPBQDENEI-ODCIPOBUSA-N -1 0 502.228 4.894 50 30 KJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000009042530 553202620 /nfs/dbraw/zinc/20/26/20/553202620.db2.gz RYWXIJSGPLETOC-SFHVURJKSA-N -1 0 501.358 4.706 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C ZINC000009044222 553203177 /nfs/dbraw/zinc/20/31/77/553203177.db2.gz VTULZPLARPYIQU-HXUWFJFHSA-N -1 0 510.543 4.867 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)c(OCC)c2)nc1C ZINC000009045992 553203586 /nfs/dbraw/zinc/20/35/86/553203586.db2.gz WWIOUEZWCPRRCK-HXUWFJFHSA-N -1 0 508.552 4.515 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C ZINC000009045995 553203524 /nfs/dbraw/zinc/20/35/24/553203524.db2.gz WWIOUEZWCPRRCK-FQEVSTJZSA-N -1 0 508.552 4.515 50 30 KJEARM CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000009046146 553203755 /nfs/dbraw/zinc/20/37/55/553203755.db2.gz ZDRJDXKXGLBJRR-GDHFJQHYSA-N -1 0 503.580 4.944 50 30 KJEARM Cc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 ZINC000009046501 553203990 /nfs/dbraw/zinc/20/39/90/553203990.db2.gz BDYDHBFIDHJGBP-HXUWFJFHSA-N -1 0 510.618 4.853 50 30 KJEARM Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 ZINC000009046502 553203996 /nfs/dbraw/zinc/20/39/96/553203996.db2.gz BDYDHBFIDHJGBP-FQEVSTJZSA-N -1 0 510.618 4.853 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000009046528 553203971 /nfs/dbraw/zinc/20/39/71/553203971.db2.gz CJMSBRBWKIDTAS-FQEVSTJZSA-N -1 0 508.552 4.515 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009046529 553204035 /nfs/dbraw/zinc/20/40/35/553204035.db2.gz CJMSBRBWKIDTAS-HXUWFJFHSA-N -1 0 508.552 4.515 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000009065390 553205941 /nfs/dbraw/zinc/20/59/41/553205941.db2.gz VNBCZPBRYVSVJE-IBGZPJMESA-N -1 0 512.971 4.991 50 30 KJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009067429 553206435 /nfs/dbraw/zinc/20/64/35/553206435.db2.gz NHFGANCJBNZJHM-OAQYLSRUSA-N -1 0 520.563 4.682 50 30 KJEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009067431 553206326 /nfs/dbraw/zinc/20/63/26/553206326.db2.gz NHFGANCJBNZJHM-NRFANRHFSA-N -1 0 520.563 4.682 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000009085869 553208059 /nfs/dbraw/zinc/20/80/59/553208059.db2.gz CBIUDDSANIUKFP-LJQANCHMSA-N -1 0 512.971 4.991 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000009086007 553208277 /nfs/dbraw/zinc/20/82/77/553208277.db2.gz CBIUDDSANIUKFP-IBGZPJMESA-N -1 0 512.971 4.991 50 30 KJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000009123119 553212301 /nfs/dbraw/zinc/21/23/01/553212301.db2.gz 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ZINC000013551456 553470420 /nfs/dbraw/zinc/47/04/20/553470420.db2.gz QVTFOHWESRPZNG-QHCPKHFHSA-N -1 0 508.527 4.581 50 30 KJEARM O=c1[n-]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(Cl)c1)N2 ZINC000013748703 553487593 /nfs/dbraw/zinc/48/75/93/553487593.db2.gz IFTLDSQGONRJRO-UHFFFAOYSA-N -1 0 506.765 4.511 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(O)cc4)c3=O)n2)cc1 ZINC000013894534 553494385 /nfs/dbraw/zinc/49/43/85/553494385.db2.gz JLFVPFYCRQDFJG-NFFVHWSESA-N -1 0 514.523 4.652 50 30 KJEARM C=CCc1ccc(OCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2OCC)c(OC)c1 ZINC000013898186 553495064 /nfs/dbraw/zinc/49/50/64/553495064.db2.gz MVDGNNCGEBRZGR-HKOYGPOVSA-N -1 0 514.578 4.742 50 30 KJEARM N#CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2cccc(C(=O)[O-])c2)N=C1c1ccccc1 ZINC000013914855 553495627 /nfs/dbraw/zinc/49/56/27/553495627.db2.gz WYQUIYBJWYOTJG-QNGOZBTKSA-N -1 0 502.324 4.884 50 30 KJEARM CC(=O)N(C)c1ccc(N=Nc2c(=O)n(-c3nc(C(C)(C)C)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013940621 553496549 /nfs/dbraw/zinc/49/65/49/553496549.db2.gz NNCMGWOHGSIEFY-SLMZUGIISA-N -1 0 519.587 4.551 50 30 KJEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000015011672 553525430 /nfs/dbraw/zinc/52/54/30/553525430.db2.gz MZKRYLBWHJNIHU-SXGWCWSVSA-N -1 0 510.171 4.983 50 30 KJEARM COC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000015013037 553525647 /nfs/dbraw/zinc/52/56/47/553525647.db2.gz XZBZNQIVOCPDSS-CIQQQPKZSA-N -1 0 502.548 4.741 50 30 KJEARM CC(N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000015722084 553534908 /nfs/dbraw/zinc/53/49/08/553534908.db2.gz CNDRLQTWKWIHEP-VWLOTQADSA-N -1 0 532.637 4.970 50 30 KJEARM CC(C)Oc1c(I)cc(Br)cc1C=NNc1ccc(C(=O)[O-])cc1 ZINC000015930890 553542441 /nfs/dbraw/zinc/54/24/41/553542441.db2.gz HWVZEYCTTFWPOO-UKWGHVSLSA-N -1 0 503.134 4.985 50 30 KJEARM CCOc1cc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000016293813 553559372 /nfs/dbraw/zinc/55/93/72/553559372.db2.gz LNEIGYBVLWRFDZ-XMMPIXPASA-N -1 0 521.570 4.950 50 30 KJEARM CCOc1cc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000016293815 553559375 /nfs/dbraw/zinc/55/93/75/553559375.db2.gz LNEIGYBVLWRFDZ-DEOSSOPVSA-N -1 0 521.570 4.950 50 30 KJEARM C=CCOc1c(Br)cc(Br)cc1/C=C1/C(=O)[N-]N(c2ccc(C)c(C)c2)C1=O ZINC000016312198 553559995 /nfs/dbraw/zinc/55/99/95/553559995.db2.gz LURPKMHJBGDYEM-YVLHZVERSA-N -1 0 506.194 4.855 50 30 KJEARM O=C1c2ccccc2S/C1=C/c1cc(I)cc(I)c1[O-] ZINC000016524248 553566977 /nfs/dbraw/zinc/56/69/77/553566977.db2.gz QNZUALQVLBDZQZ-AWNIVKPZSA-N -1 0 506.102 4.931 50 30 KJEARM O=C([O-])c1cc(-c2ccc(CN=Nc3nc(Nc4ccc(F)cc4)nc(N4CCCCC4)n3)o2)ccc1O ZINC000016667896 553571465 /nfs/dbraw/zinc/57/14/65/553571465.db2.gz HIRFSGYHXXGKFD-RWPZCVJISA-N -1 0 517.521 4.854 50 30 KJEARM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2cccnc2)cc1 ZINC000016729537 553576000 /nfs/dbraw/zinc/57/60/00/553576000.db2.gz ZWVGXYDSOKZSQE-OAQYLSRUSA-N -1 0 521.595 4.985 50 30 KJEARM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2cccnc2)cc1 ZINC000016729541 553575895 /nfs/dbraw/zinc/57/58/95/553575895.db2.gz ZWVGXYDSOKZSQE-NRFANRHFSA-N -1 0 521.595 4.985 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@@H]2c2cccc(OC)c2)nc1C ZINC000016730184 553576337 /nfs/dbraw/zinc/57/63/37/553576337.db2.gz HSPKNIKYUYVXOT-FQEVSTJZSA-N -1 0 510.543 4.867 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)c(F)c3)[C@H]2c2cccc(OC)c2)nc1C ZINC000016730187 553576333 /nfs/dbraw/zinc/57/63/33/553576333.db2.gz HSPKNIKYUYVXOT-HXUWFJFHSA-N -1 0 510.543 4.867 50 30 KJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OC ZINC000016732201 553577453 /nfs/dbraw/zinc/57/74/53/553577453.db2.gz DANKIEVUWIJGCG-QFIPXVFZSA-N -1 0 522.579 4.853 50 30 KJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OC ZINC000016732204 553577546 /nfs/dbraw/zinc/57/75/46/553577546.db2.gz DANKIEVUWIJGCG-JOCHJYFZSA-N -1 0 522.579 4.853 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4cccc(OC)c4o3)[C@@H]2c2cccs2)nc1C ZINC000016741835 553580005 /nfs/dbraw/zinc/58/00/05/553580005.db2.gz VLYPUJJKNAOQNQ-KRWDZBQOSA-N -1 0 510.549 4.837 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4cccc(OC)c4o3)[C@H]2c2cccs2)nc1C ZINC000016741836 553580055 /nfs/dbraw/zinc/58/00/55/553580055.db2.gz VLYPUJJKNAOQNQ-QGZVFWFLSA-N -1 0 510.549 4.837 50 30 KJEARM C=CCc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c(OC)c1 ZINC000017194913 553590287 /nfs/dbraw/zinc/59/02/87/553590287.db2.gz BWMYOLUQCUXWQM-ULJHMMPZSA-N -1 0 525.561 4.917 50 30 KJEARM CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Br)cc1OCC(=O)[O-] ZINC000017376778 553595472 /nfs/dbraw/zinc/59/54/72/553595472.db2.gz XRRNYHPMYTYJSC-RUZDIDTESA-N -1 0 551.393 4.959 50 30 KJEARM COc1ccccc1-n1c2ncc(C(=O)c3cc(F)ccc3[O-])cc2c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O ZINC000017527673 553597354 /nfs/dbraw/zinc/59/73/54/553597354.db2.gz ANXVGJOWTSMGDK-UHFFFAOYSA-N -1 0 536.475 4.917 50 30 KJEARM COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018116902 553605068 /nfs/dbraw/zinc/60/50/68/553605068.db2.gz UMJYTQAFYQLMLK-DSWYMIRZSA-N -1 0 507.543 4.693 50 30 KJEARM COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018116904 553605035 /nfs/dbraw/zinc/60/50/35/553605035.db2.gz UMJYTQAFYQLMLK-RPHWMWBOSA-N -1 0 507.543 4.693 50 30 KJEARM O=C([O-])c1ccccc1[C@H]1c2ccc(O)c(I)c2OC2=C(I)C(=O)C=C[C@H]21 ZINC000018169855 553606897 /nfs/dbraw/zinc/60/68/97/553606897.db2.gz LPCDZXVQYLYOAA-XHDPSFHLSA-N -1 0 586.119 4.621 50 30 KJEARM O=C([O-])COc1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196380 553608605 /nfs/dbraw/zinc/60/86/05/553608605.db2.gz DOTYQIRKWCANRX-XDHUDOTRSA-N -1 0 513.575 4.649 50 30 KJEARM O=C([O-])COc1ccccc1[C@@H]1c2c(=O)n(-c3ccccc3)[nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018196382 553608665 /nfs/dbraw/zinc/60/86/65/553608665.db2.gz BEUCJCBNGKKQIM-FYSMJZIKSA-N -1 0 513.575 4.649 50 30 KJEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197467 553608886 /nfs/dbraw/zinc/60/88/86/553608886.db2.gz ZDJZOOSOCCJPLA-JLCFBVMHSA-N -1 0 500.536 4.799 50 30 KJEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197469 553608945 /nfs/dbraw/zinc/60/89/45/553608945.db2.gz ZDJZOOSOCCJPLA-PEBXRYMYSA-N -1 0 500.536 4.799 50 30 KJEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197471 553608985 /nfs/dbraw/zinc/60/89/85/553608985.db2.gz ZDJZOOSOCCJPLA-RCDICMHDSA-N -1 0 500.536 4.799 50 30 KJEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197472 553608912 /nfs/dbraw/zinc/60/89/12/553608912.db2.gz ZDJZOOSOCCJPLA-FPTDNZKUSA-N -1 0 500.536 4.799 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019787917 553616374 /nfs/dbraw/zinc/61/63/74/553616374.db2.gz KQDFQDVQOOJIKM-FQEVSTJZSA-N -1 0 517.332 4.581 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019787919 553616434 /nfs/dbraw/zinc/61/64/34/553616434.db2.gz KQDFQDVQOOJIKM-HXUWFJFHSA-N -1 0 517.332 4.581 50 30 KJEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000019804524 553617578 /nfs/dbraw/zinc/61/75/78/553617578.db2.gz ANLUQDQKMXCVRE-RUZDIDTESA-N -1 0 511.530 4.714 50 30 KJEARM COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019848267 553623654 /nfs/dbraw/zinc/62/36/54/553623654.db2.gz NYIZKFODZBTVMQ-NPMXOYFQSA-N -1 0 512.584 4.931 50 30 KJEARM COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000019848268 553623667 /nfs/dbraw/zinc/62/36/67/553623667.db2.gz NYIZKFODZBTVMQ-WNSKOXEYSA-N -1 0 512.584 4.931 50 30 KJEARM O=c1[n-]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 ZINC000019848648 553623681 /nfs/dbraw/zinc/62/36/81/553623681.db2.gz YAJGIZOTYKEAIS-UHFFFAOYSA-N -1 0 506.765 4.511 50 30 KJEARM O=c1[n-]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 ZINC000019848729 553623886 /nfs/dbraw/zinc/62/38/86/553623886.db2.gz PVUHDCPFXSWKIP-UHFFFAOYSA-N -1 0 506.765 4.511 50 30 KJEARM O=c1[n-]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 ZINC000020058621 553671645 /nfs/dbraw/zinc/67/16/45/553671645.db2.gz HTVPYQCATGHZGP-UHFFFAOYSA-N -1 0 506.765 4.511 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000020083148 553683355 /nfs/dbraw/zinc/68/33/55/553683355.db2.gz RZPOASGJTXQKGV-FQEVSTJZSA-N -1 0 517.332 4.581 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 ZINC000020083152 553683394 /nfs/dbraw/zinc/68/33/94/553683394.db2.gz RZPOASGJTXQKGV-HXUWFJFHSA-N -1 0 517.332 4.581 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020129899 553591435 /nfs/dbraw/zinc/59/14/35/553591435.db2.gz GVFDBECKWKPWGO-FQEVSTJZSA-N -1 0 517.332 4.581 50 30 KJEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020129902 553591308 /nfs/dbraw/zinc/59/13/08/553591308.db2.gz GVFDBECKWKPWGO-HXUWFJFHSA-N -1 0 517.332 4.581 50 30 KJEARM COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc(C(=O)[O-])cc4)nn32)cc1OC ZINC000020135296 553593566 /nfs/dbraw/zinc/59/35/66/553593566.db2.gz IZRXRCGPFRYVFW-QHCPKHFHSA-N -1 0 520.611 4.944 50 30 KJEARM CCNc1ccc(/C(c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])=C2\C=C/C(=[NH+]/CC)C(C)=C2)cc1C ZINC000020230453 553617038 /nfs/dbraw/zinc/61/70/38/553617038.db2.gz UZZRJWHLVOAXAU-WAQVYHALSA-N -1 0 516.641 4.699 50 30 KJEARM CN(C)C=CC(=O)C(Cc1c(F)cccc1Cl)=C([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 ZINC000020405774 553645870 /nfs/dbraw/zinc/64/58/70/553645870.db2.gz XXUYKWNKPIDRLX-SXSDINLZSA-N -1 0 510.875 4.644 50 30 KJEARM CN(C)C=CC(=O)C(Cc1c(F)cccc1Cl)=C([O-])c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 ZINC000020405776 553646036 /nfs/dbraw/zinc/64/60/36/553646036.db2.gz XXUYKWNKPIDRLX-DVQDXYAYSA-N -1 0 510.875 4.644 50 30 KJEARM CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000020573018 553674862 /nfs/dbraw/zinc/67/48/62/553674862.db2.gz LGDJISPSMCOJSZ-LJQANCHMSA-N -1 0 505.625 4.639 50 30 KJEARM CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000020573021 553674866 /nfs/dbraw/zinc/67/48/66/553674866.db2.gz LGDJISPSMCOJSZ-IBGZPJMESA-N -1 0 505.625 4.639 50 30 KJEARM CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O ZINC000026779541 553820895 /nfs/dbraw/zinc/82/08/95/553820895.db2.gz JYBSOUVATOIBQM-NRFANRHFSA-N -1 0 508.552 4.550 50 30 KJEARM CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O ZINC000026779544 553820781 /nfs/dbraw/zinc/82/07/81/553820781.db2.gz JYBSOUVATOIBQM-OAQYLSRUSA-N -1 0 508.552 4.550 50 30 KJEARM C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[n-]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027428713 553825636 /nfs/dbraw/zinc/82/56/36/553825636.db2.gz ATALOFNDEOCMKK-OITMNORJSA-N -1 0 534.432 4.952 50 30 fda KJEARM Cc1c(/N=C/c2ccc(-c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)o2)c(=O)n(-c2ccccc2)n1C ZINC000027548689 553833536 /nfs/dbraw/zinc/83/35/36/553833536.db2.gz SRMHDVHWLAYEEE-JVWAILMASA-N -1 0 519.608 4.752 50 30 KJEARM O=C1C=C/C(=C(\c2ccc(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br ZINC000029492236 553845728 /nfs/dbraw/zinc/84/57/28/553845728.db2.gz CEXGBCMYGDPODC-UNOMPAQXSA-N -1 0 512.175 4.621 50 30 KJEARM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000029748164 553849664 /nfs/dbraw/zinc/84/96/64/553849664.db2.gz ZMHVVIMSWCRRRY-UPCLLVRISA-N -1 0 542.610 4.702 50 30 KJEARM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000029748166 553849816 /nfs/dbraw/zinc/84/98/16/553849816.db2.gz ZMHVVIMSWCRRRY-FYSMJZIKSA-N -1 0 542.610 4.702 50 30 KJEARM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000029748168 553849649 /nfs/dbraw/zinc/84/96/49/553849649.db2.gz ZMHVVIMSWCRRRY-VOIUYBSRSA-N -1 0 542.610 4.702 50 30 KJEARM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OCC)c([O-])c([N+](=O)[O-])c1 ZINC000029748170 553849704 /nfs/dbraw/zinc/84/97/04/553849704.db2.gz ZMHVVIMSWCRRRY-GYCJOSAFSA-N -1 0 542.610 4.702 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4C(=O)N4CCOCC4)c3=O)n2)cc1 ZINC000033353271 553924204 /nfs/dbraw/zinc/92/42/04/553924204.db2.gz LRXIOGIXPUWKSH-MUGXBBEHSA-N -1 0 566.643 4.510 50 30 KJEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(-c4ccc(OC(C)=O)cc4)cc3)cc2)nc(OC)n1 ZINC000033353438 1066486653 /nfs/dbraw/zinc/48/66/53/1066486653.db2.gz KCMORUCZVKPETQ-OGLMXYFKSA-N -1 0 532.578 4.638 50 30 KJEARM Cc1cc(C)nc([N-]c2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)n1 ZINC000033353673 553926413 /nfs/dbraw/zinc/92/64/13/553926413.db2.gz JDPDZPKPWRIZAU-UHFFFAOYSA-N -1 0 534.261 4.766 50 30 KJEARM COc1ccc(CN=C(Nc2ccc(Cl)cc2)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000033353869 553927252 /nfs/dbraw/zinc/92/72/52/553927252.db2.gz QRENDNAVTODBDF-JOCHJYFZSA-N -1 0 523.998 4.889 50 30 KJEARM COC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000033663098 553966729 /nfs/dbraw/zinc/96/67/29/553966729.db2.gz XZBZNQIVOCPDSS-IEALRCHKSA-N -1 0 502.548 4.741 50 30 KJEARM CC(NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000033851866 553974805 /nfs/dbraw/zinc/97/48/05/553974805.db2.gz RSDSRRQRYNCVMT-XMMPIXPASA-N -1 0 518.610 4.580 50 30 KJEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[n-]2)cc1OC ZINC000034767445 554002999 /nfs/dbraw/zinc/00/29/99/554002999.db2.gz HUISWPIFRXISRA-UHFFFAOYSA-N -1 0 502.615 4.622 50 30 KJEARM CCCc1nc2sc3c(c2c(N2CCN(C(=O)N=S(=O)([O-])c4ccc(C)cc4)CC2)n1)CC[C@@H](C)C3 ZINC000034919943 554031351 /nfs/dbraw/zinc/03/13/51/554031351.db2.gz ODYCSNGTPZERSD-GOSISDBHSA-N -1 0 527.716 4.502 50 30 KJEARM CCCc1nc2sc3c(c2c(N2CCN(C(=O)N=S(=O)([O-])c4ccc(C)cc4)CC2)n1)CC[C@H](C)C3 ZINC000034919945 554031386 /nfs/dbraw/zinc/03/13/86/554031386.db2.gz ODYCSNGTPZERSD-SFHVURJKSA-N -1 0 527.716 4.502 50 30 KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361499 554044145 /nfs/dbraw/zinc/04/41/45/554044145.db2.gz ANJVUOUTSWDMRC-VPRRTIPASA-N -1 0 506.643 4.791 50 30 biogenic KJEARM C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3C#N)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000035886832 554088408 /nfs/dbraw/zinc/08/84/08/554088408.db2.gz PVYHAJPDZMYDJP-MRXNPFEDSA-N -1 0 515.513 4.688 50 30 KJEARM C[C@@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3C#N)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000035886834 554088432 /nfs/dbraw/zinc/08/84/32/554088432.db2.gz PVYHAJPDZMYDJP-INIZCTEOSA-N -1 0 515.513 4.688 50 30 KJEARM Cc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(Nc3ccc([N+](=O)[O-])cc3)[nH]2)cc1C ZINC000036020501 554139312 /nfs/dbraw/zinc/13/93/12/554139312.db2.gz YXHCIHIKVQJMMS-DHRITJCHSA-N -1 0 515.490 4.944 50 30 KJEARM O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000036162584 554199148 /nfs/dbraw/zinc/19/91/48/554199148.db2.gz PQDVSMKMWBHPGB-TURZUDJPSA-N -1 0 516.606 4.503 50 30 KJEARM O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000038141428 424774654 /nfs/dbraw/zinc/77/46/54/424774654.db2.gz YFSUTJLHUFNCNZ-UHFFFAOYSA-N -1 0 500.126 4.841 50 30 in-man KJEARM CC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000038141480 554264761 /nfs/dbraw/zinc/26/47/61/554264761.db2.gz CCEKAJIANROZEO-UHFFFAOYSA-N -1 0 527.196 4.893 50 30 in-vitro KJEARM Cc1cc([O-])c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000041584983 554296499 /nfs/dbraw/zinc/29/64/99/554296499.db2.gz ITFLAPKMBFTDBV-ZMFRSBBQSA-N -1 0 502.542 4.502 50 30 KJEARM COc1ccc(N2CCN(Cc3c4c(c(C)cc3[O-])C(=O)/C(=C/c3cccc(OC)c3OC)O4)CC2)cc1 ZINC000041585710 554296357 /nfs/dbraw/zinc/29/63/57/554296357.db2.gz DLCRSNPRNZYGMI-ONUIUJJFSA-N -1 0 516.594 4.665 50 30 KJEARM C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[n-]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043770782 554299884 /nfs/dbraw/zinc/29/98/84/554299884.db2.gz ATALOFNDEOCMKK-OCCQLPPTSA-N -1 0 534.432 4.952 50 30 KJEARM CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000044859335 554305967 /nfs/dbraw/zinc/30/59/67/554305967.db2.gz PJVGWAFOQAIKKL-DEOSSOPVSA-N -1 0 500.555 4.890 50 30 KJEARM CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000044859338 554305994 /nfs/dbraw/zinc/30/59/94/554305994.db2.gz PJVGWAFOQAIKKL-XMMPIXPASA-N -1 0 500.555 4.890 50 30 KJEARM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000049722989 562672803 /nfs/dbraw/zinc/67/28/03/562672803.db2.gz ZPDQFUYPBVXUKS-YADHBBJMSA-N -1 0 525.620 4.698 50 30 in-vitro,metabolite KJEARM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO ZINC000049781426 554325944 /nfs/dbraw/zinc/32/59/44/554325944.db2.gz HFJVKBVEKQHVTO-DHIUTWEWSA-N -1 0 512.621 4.639 50 30 in-vitro KJEARM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OC[C@@H](O)CO ZINC000049781427 554325922 /nfs/dbraw/zinc/32/59/22/554325922.db2.gz HFJVKBVEKQHVTO-XZOQPEGZSA-N -1 0 512.621 4.639 50 30 in-vitro KJEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C1=O ZINC000053275965 554330620 /nfs/dbraw/zinc/33/06/20/554330620.db2.gz OSMBYEYPUVLOPW-ZSOIEALJSA-N -1 0 538.167 4.578 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000053290464 554331087 /nfs/dbraw/zinc/33/10/87/554331087.db2.gz SNOXXUWAOCPAAX-QFIPXVFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000053290468 554331110 /nfs/dbraw/zinc/33/11/10/554331110.db2.gz SNOXXUWAOCPAAX-JOCHJYFZSA-N -1 0 552.605 4.745 50 30 KJEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 ZINC000053291368 554331651 /nfs/dbraw/zinc/33/16/51/554331651.db2.gz LALILTJPFQUMRM-QHCPKHFHSA-N -1 0 562.600 4.747 50 30 KJEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 ZINC000053291372 554331643 /nfs/dbraw/zinc/33/16/43/554331643.db2.gz LALILTJPFQUMRM-HSZRJFAPSA-N -1 0 562.600 4.747 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000053291733 554332097 /nfs/dbraw/zinc/33/20/97/554332097.db2.gz TXVZOFLBGVHKJG-FQEVSTJZSA-N -1 0 537.550 4.636 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000053291737 554331940 /nfs/dbraw/zinc/33/19/40/554331940.db2.gz TXVZOFLBGVHKJG-HXUWFJFHSA-N -1 0 537.550 4.636 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000053306000 554333095 /nfs/dbraw/zinc/33/30/95/554333095.db2.gz RHNWPMCNXYFINY-NRFANRHFSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000053306001 554333235 /nfs/dbraw/zinc/33/32/35/554333235.db2.gz RHNWPMCNXYFINY-OAQYLSRUSA-N -1 0 552.605 4.745 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)nc1C ZINC000053306214 554333483 /nfs/dbraw/zinc/33/34/83/554333483.db2.gz SFJDFDGCOVKUFM-HNNXBMFYSA-N -1 0 519.398 4.845 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)nc1C ZINC000053306216 554333531 /nfs/dbraw/zinc/33/35/31/554333531.db2.gz SFJDFDGCOVKUFM-OAHLLOKOSA-N -1 0 519.398 4.845 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000053306235 554333465 /nfs/dbraw/zinc/33/34/65/554333465.db2.gz IDUMHRFFNVWDKY-NRFANRHFSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000053306236 554333462 /nfs/dbraw/zinc/33/34/62/554333462.db2.gz IDUMHRFFNVWDKY-OAQYLSRUSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C ZINC000053306798 554334248 /nfs/dbraw/zinc/33/42/48/554334248.db2.gz BIODJJMHYTVQSK-QFIPXVFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(OC)cc2OC)nc1C ZINC000053306800 554334415 /nfs/dbraw/zinc/33/44/15/554334415.db2.gz BIODJJMHYTVQSK-JOCHJYFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000053308071 554335553 /nfs/dbraw/zinc/33/55/53/554335553.db2.gz IFKLBHRGKMNMEW-FQEVSTJZSA-N -1 0 537.550 4.636 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000053308074 554335487 /nfs/dbraw/zinc/33/54/87/554335487.db2.gz IFKLBHRGKMNMEW-HXUWFJFHSA-N -1 0 537.550 4.636 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C ZINC000053319121 554335977 /nfs/dbraw/zinc/33/59/77/554335977.db2.gz YUMLKOCBWJRWIT-QFIPXVFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2OC)nc1C ZINC000053319122 554335794 /nfs/dbraw/zinc/33/57/94/554335794.db2.gz YUMLKOCBWJRWIT-JOCHJYFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000053319130 554336023 /nfs/dbraw/zinc/33/60/23/554336023.db2.gz MHHWAVXFIBMVEY-QFIPXVFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000053319131 554336196 /nfs/dbraw/zinc/33/61/96/554336196.db2.gz MHHWAVXFIBMVEY-JOCHJYFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000053319136 554336230 /nfs/dbraw/zinc/33/62/30/554336230.db2.gz ZHPZDZUJKOTQGB-QFIPXVFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000053319137 554336284 /nfs/dbraw/zinc/33/62/84/554336284.db2.gz ZHPZDZUJKOTQGB-JOCHJYFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000053332560 554338921 /nfs/dbraw/zinc/33/89/21/554338921.db2.gz HPAQXLYRPODUHQ-FQEVSTJZSA-N -1 0 540.981 4.836 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C ZINC000053332564 554338992 /nfs/dbraw/zinc/33/89/92/554338992.db2.gz HPAQXLYRPODUHQ-HXUWFJFHSA-N -1 0 540.981 4.836 50 30 KJEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000053334738 554340306 /nfs/dbraw/zinc/34/03/06/554340306.db2.gz YJINIVHWFNYPQY-MCMMXHMISA-N -1 0 532.574 4.547 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000053335760 554341108 /nfs/dbraw/zinc/34/11/08/554341108.db2.gz NMIIVHBXWIJFNN-WNSKOXEYSA-N -1 0 574.611 4.687 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCC=C)c2)nc1C ZINC000053336573 554341875 /nfs/dbraw/zinc/34/18/75/554341875.db2.gz SIAXTARDZZRDJJ-DEOSSOPVSA-N -1 0 574.611 4.913 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC=C)c2)nc1C ZINC000053336577 554341843 /nfs/dbraw/zinc/34/18/43/554341843.db2.gz SIAXTARDZZRDJJ-XMMPIXPASA-N -1 0 574.611 4.913 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000053336648 554341892 /nfs/dbraw/zinc/34/18/92/554341892.db2.gz BMOZIGXBFHXYOX-QFIPXVFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000053336650 554341856 /nfs/dbraw/zinc/34/18/56/554341856.db2.gz BMOZIGXBFHXYOX-JOCHJYFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 ZINC000053337003 554342093 /nfs/dbraw/zinc/34/20/93/554342093.db2.gz MTCOGHZMGCFLJU-QFIPXVFZSA-N -1 0 550.589 4.581 50 30 KJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 ZINC000053337007 554342099 /nfs/dbraw/zinc/34/20/99/554342099.db2.gz MTCOGHZMGCFLJU-JOCHJYFZSA-N -1 0 550.589 4.581 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Br)c2)nc1C ZINC000053337265 554342140 /nfs/dbraw/zinc/34/21/40/554342140.db2.gz SRICTPRXGJHIKL-HNNXBMFYSA-N -1 0 519.398 4.845 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Br)c2)nc1C ZINC000053337269 554342119 /nfs/dbraw/zinc/34/21/19/554342119.db2.gz SRICTPRXGJHIKL-OAHLLOKOSA-N -1 0 519.398 4.845 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000053338702 554342694 /nfs/dbraw/zinc/34/26/94/554342694.db2.gz AWASQZDEZOGXRG-RCDICMHDSA-N -1 0 562.600 4.521 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000053339114 554343060 /nfs/dbraw/zinc/34/30/60/554343060.db2.gz YHXGPFKTSBOTEL-SFHVURJKSA-N -1 0 519.735 4.896 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000053339116 554343188 /nfs/dbraw/zinc/34/31/88/554343188.db2.gz YHXGPFKTSBOTEL-GOSISDBHSA-N -1 0 519.735 4.896 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCC)c2)nc1C ZINC000053339829 554343811 /nfs/dbraw/zinc/34/38/11/554343811.db2.gz QKHKOMYQGDOTPZ-QFIPXVFZSA-N -1 0 550.589 4.581 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC)c2)nc1C ZINC000053339833 554343754 /nfs/dbraw/zinc/34/37/54/554343754.db2.gz QKHKOMYQGDOTPZ-JOCHJYFZSA-N -1 0 550.589 4.581 50 30 KJEARM CCOC(=O)c1sc(NC(=S)Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccccc3)cc2)c(C(=O)OCC)c1C ZINC000059749725 554427986 /nfs/dbraw/zinc/42/79/86/554427986.db2.gz KCHSWVOHRJJMFE-UHFFFAOYSA-N -1 0 575.690 4.912 50 30 KJEARM CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccccc3)cc2)c(C(=O)OC)c1C ZINC000059768699 554428488 /nfs/dbraw/zinc/42/84/88/554428488.db2.gz LZTWMCAKHBKDAZ-UHFFFAOYSA-N -1 0 588.733 4.828 50 30 KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000070672548 553602418 /nfs/dbraw/zinc/60/24/18/553602418.db2.gz LCJDAFMZOUARBI-OZHCFEBESA-N -1 0 547.696 4.976 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000070672551 553602492 /nfs/dbraw/zinc/60/24/92/553602492.db2.gz LCJDAFMZOUARBI-MPVQRZSISA-N -1 0 547.696 4.976 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000070672850 553602797 /nfs/dbraw/zinc/60/27/97/553602797.db2.gz YPTHWRWDYUNCCA-HFCFCKRRSA-N -1 0 631.770 4.620 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000070672855 553602611 /nfs/dbraw/zinc/60/26/11/553602611.db2.gz YPTHWRWDYUNCCA-OLGCIBLLSA-N -1 0 631.770 4.620 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000070672860 553602658 /nfs/dbraw/zinc/60/26/58/553602658.db2.gz YPTHWRWDYUNCCA-JIMIQWKYSA-N -1 0 631.770 4.620 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000070672863 553602626 /nfs/dbraw/zinc/60/26/26/553602626.db2.gz YPTHWRWDYUNCCA-LCPFSVPGSA-N -1 0 631.770 4.620 50 30 biogenic KJEARM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)[O-])CC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070692025 553609157 /nfs/dbraw/zinc/60/91/57/553609157.db2.gz MUJURHRNYCAJHF-ZSNKUDKNSA-N -1 0 524.702 4.693 50 30 biogenic KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5ccccc5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070692181 553610124 /nfs/dbraw/zinc/61/01/24/553610124.db2.gz PNKPXMGPKYVKDW-CAZJTBESSA-N -1 0 522.686 4.885 50 30 biogenic KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5ccccc5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070692182 553610156 /nfs/dbraw/zinc/61/01/56/553610156.db2.gz PNKPXMGPKYVKDW-RTVLLHBVSA-N -1 0 522.686 4.885 50 30 biogenic KJEARM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070692249 553610611 /nfs/dbraw/zinc/61/06/11/553610611.db2.gz WZGWQGZYNVDWMU-NLNLZIIUSA-N -1 0 589.733 4.935 50 30 biogenic KJEARM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070692250 553610636 /nfs/dbraw/zinc/61/06/36/553610636.db2.gz WZGWQGZYNVDWMU-FGKJYSOWSA-N -1 0 589.733 4.935 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](CC(=O)[O-])c1ccccc1 ZINC000070697181 553612457 /nfs/dbraw/zinc/61/24/57/553612457.db2.gz QYFJLFPMQBZNPI-WYKKUMGASA-N -1 0 607.744 4.517 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](CC(=O)[O-])c1ccccc1 ZINC000070697188 553612492 /nfs/dbraw/zinc/61/24/92/553612492.db2.gz QYFJLFPMQBZNPI-LIHLSICNSA-N -1 0 607.744 4.517 50 30 biogenic KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070697658 553612948 /nfs/dbraw/zinc/61/29/48/553612948.db2.gz JVRXIUGBWIADGU-OVWMQURDSA-N -1 0 635.754 4.525 50 30 biogenic KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070697665 553613020 /nfs/dbraw/zinc/61/30/20/553613020.db2.gz JVRXIUGBWIADGU-RYCSEHIJSA-N -1 0 635.754 4.525 50 30 biogenic KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)[O-])c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070698254 553614131 /nfs/dbraw/zinc/61/41/31/553614131.db2.gz HUTBSIZUNYEZFU-WFLKTAJNSA-N -1 0 621.727 4.655 50 30 biogenic KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)[O-])c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070698261 553614154 /nfs/dbraw/zinc/61/41/54/553614154.db2.gz HUTBSIZUNYEZFU-LPXGFDOFSA-N -1 0 621.727 4.655 50 30 biogenic KJEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(c4ccccc4F)CC3)C2=O)c(OC)c1OC ZINC000071389131 553636153 /nfs/dbraw/zinc/63/61/53/553636153.db2.gz UAFQGQRJVZCQQL-XYGWBWBKSA-N -1 0 534.584 4.804 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])[C@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000079216814 553671331 /nfs/dbraw/zinc/67/13/31/553671331.db2.gz IMGXNHDLBBMAQV-ITDUTRCMSA-N -1 0 671.828 4.877 50 30 biogenic KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])[C@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000079216817 553671522 /nfs/dbraw/zinc/67/15/22/553671522.db2.gz IMGXNHDLBBMAQV-ZABSMWQUSA-N -1 0 671.828 4.877 50 30 biogenic KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])[C@@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000079216819 553671542 /nfs/dbraw/zinc/67/15/42/553671542.db2.gz IMGXNHDLBBMAQV-BSBWNATHSA-N -1 0 671.828 4.877 50 30 biogenic KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])[C@@H]2CCOC(C)(C)C2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000079216820 553671486 /nfs/dbraw/zinc/67/14/86/553671486.db2.gz IMGXNHDLBBMAQV-UXCAQGLESA-N -1 0 671.828 4.877 50 30 biogenic KJEARM COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)c2c1 ZINC000079221144 553671906 /nfs/dbraw/zinc/67/19/06/553671906.db2.gz HPRGABOKAJZYKL-PAZCXURHSA-N -1 0 662.780 4.689 50 30 biogenic KJEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000079221212 553671871 /nfs/dbraw/zinc/67/18/71/553671871.db2.gz ZEOALPPNSFEECQ-KKDQUPAJSA-N -1 0 692.850 4.833 50 30 biogenic KJEARM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000085540202 553683087 /nfs/dbraw/zinc/68/30/87/553683087.db2.gz XRWSZZJLZRKHHD-WVWIJVSJSA-N -1 0 748.299 4.694 50 30 world KJEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000095201973 553700761 /nfs/dbraw/zinc/70/07/61/553700761.db2.gz UCGZHKTWCRHHOS-PUAOIOHZSA-N -1 0 522.554 4.632 50 30 KJEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000095201974 553700701 /nfs/dbraw/zinc/70/07/01/553700701.db2.gz UCGZHKTWCRHHOS-CPJLOUKISA-N -1 0 522.554 4.632 50 30 KJEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000095201975 553700622 /nfs/dbraw/zinc/70/06/22/553700622.db2.gz UCGZHKTWCRHHOS-IVCQMTBJSA-N -1 0 522.554 4.632 50 30 KJEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000095201976 553700649 /nfs/dbraw/zinc/70/06/49/553700649.db2.gz UCGZHKTWCRHHOS-LMKMVOKYSA-N -1 0 522.554 4.632 50 30 KJEARM COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000095201983 553700769 /nfs/dbraw/zinc/70/07/69/553700769.db2.gz NYIZKFODZBTVMQ-CMJOXMDJSA-N -1 0 512.584 4.931 50 30 KJEARM COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000095201984 553700628 /nfs/dbraw/zinc/70/06/28/553700628.db2.gz NYIZKFODZBTVMQ-IQMFZBJNSA-N -1 0 512.584 4.931 50 30 KJEARM O=C(NCc1ccccc1)c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000095215279 553700734 /nfs/dbraw/zinc/70/07/34/553700734.db2.gz OEZNLBKWPRUKAV-QVAGMWBUSA-N -1 0 518.533 4.744 50 30 KJEARM CC(N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000095495897 553702449 /nfs/dbraw/zinc/70/24/49/553702449.db2.gz GHZOEWCLMLYIMI-DEOSSOPVSA-N -1 0 518.610 4.580 50 30 KJEARM C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000095627968 553706345 /nfs/dbraw/zinc/70/63/45/553706345.db2.gz XRWSZZJLZRKHHD-RPABVHLTSA-N -1 0 748.299 4.694 50 30 in-man KJEARM O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1Cl)Nc1nc(N2CCCCC2)ncc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000095696367 553708452 /nfs/dbraw/zinc/70/84/52/553708452.db2.gz NMWLLBNZIDJVCN-UHFFFAOYSA-N -1 0 620.924 4.719 50 30 KJEARM CCOC(=O)c1ccc(/N=C/c2cc(I)cc(I)c2[O-])cc1 ZINC000095719303 553709800 /nfs/dbraw/zinc/70/98/00/553709800.db2.gz LBSYTOQOYVWHII-DJKKODMXSA-N -1 0 521.092 4.529 50 30 KJEARM CCOc1ccccc1C(=O)NC([N-]c1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1OC)(C(F)(F)F)C(F)(F)F ZINC000095725695 553710637 /nfs/dbraw/zinc/71/06/37/553710637.db2.gz ZSGOLOIZXSIOTC-LJQANCHMSA-N -1 0 592.411 4.680 50 30 KJEARM CCOc1ccccc1C(=O)NC([N-]c1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1OC)(C(F)(F)F)C(F)(F)F ZINC000095725696 553710631 /nfs/dbraw/zinc/71/06/31/553710631.db2.gz ZSGOLOIZXSIOTC-IBGZPJMESA-N -1 0 592.411 4.680 50 30 KJEARM O=[N+]([O-])c1cc(S(=O)(=O)N=C(Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c2ccccc2)ccc1Cl ZINC000096021938 553718344 /nfs/dbraw/zinc/71/83/44/553718344.db2.gz NEVWRRAVHNDNHE-UHFFFAOYSA-N -1 0 578.053 4.753 50 30 KJEARM C=C(C)COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1OC ZINC000096114968 553725379 /nfs/dbraw/zinc/72/53/79/553725379.db2.gz CRIUDDZTXCNYMF-KRWDZBQOSA-N -1 0 516.502 4.981 50 30 biogenic KJEARM C=C(C)COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1OC ZINC000096114969 553725285 /nfs/dbraw/zinc/72/52/85/553725285.db2.gz CRIUDDZTXCNYMF-QGZVFWFLSA-N -1 0 516.502 4.981 50 30 biogenic KJEARM C=C(C)COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221000 553730193 /nfs/dbraw/zinc/73/01/93/553730193.db2.gz CMGOHAWKTWFEKG-KRWDZBQOSA-N -1 0 502.475 4.678 50 30 biogenic KJEARM C=C(C)COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221002 553730248 /nfs/dbraw/zinc/73/02/48/553730248.db2.gz CMGOHAWKTWFEKG-QGZVFWFLSA-N -1 0 502.475 4.678 50 30 biogenic KJEARM C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221562 553730627 /nfs/dbraw/zinc/73/06/27/553730627.db2.gz WPQAWTBDRHNPOW-KRWDZBQOSA-N -1 0 502.475 4.678 50 30 biogenic KJEARM C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221563 553730734 /nfs/dbraw/zinc/73/07/34/553730734.db2.gz WPQAWTBDRHNPOW-QGZVFWFLSA-N -1 0 502.475 4.678 50 30 biogenic KJEARM C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222602 553731276 /nfs/dbraw/zinc/73/12/76/553731276.db2.gz HIWYOVVDFOINAW-INIZCTEOSA-N -1 0 502.475 4.678 50 30 biogenic KJEARM C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222604 553731250 /nfs/dbraw/zinc/73/12/50/553731250.db2.gz HIWYOVVDFOINAW-MRXNPFEDSA-N -1 0 502.475 4.678 50 30 biogenic KJEARM CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])S/C1=N/c1ccc(OC)cc1 ZINC000097466921 553758867 /nfs/dbraw/zinc/75/88/67/553758867.db2.gz JYWHWHFNFNJHIS-QLIPUSLZSA-N -1 0 505.390 4.935 50 30 KJEARM COc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000097939602 553759664 /nfs/dbraw/zinc/75/96/64/553759664.db2.gz DDHPUECMFWLTQW-FYSMJZIKSA-N -1 0 542.610 4.700 50 30 KJEARM COc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000097939603 553759634 /nfs/dbraw/zinc/75/96/34/553759634.db2.gz DDHPUECMFWLTQW-UPCLLVRISA-N -1 0 542.610 4.700 50 30 KJEARM COc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000097939604 553759750 /nfs/dbraw/zinc/75/97/50/553759750.db2.gz DDHPUECMFWLTQW-GYCJOSAFSA-N -1 0 542.610 4.700 50 30 KJEARM COc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000097939605 553759732 /nfs/dbraw/zinc/75/97/32/553759732.db2.gz DDHPUECMFWLTQW-VOIUYBSRSA-N -1 0 542.610 4.700 50 30 KJEARM CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000097939738 553760845 /nfs/dbraw/zinc/76/08/45/553760845.db2.gz VWSCDOWIYZDYOF-XOVJRCOKSA-N -1 0 554.621 4.844 50 30 KJEARM CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000097939740 553760771 /nfs/dbraw/zinc/76/07/71/553760771.db2.gz VWSCDOWIYZDYOF-JTWNBILESA-N -1 0 554.621 4.844 50 30 KJEARM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939749 553761062 /nfs/dbraw/zinc/76/10/62/553761062.db2.gz CBUKRHRSYAIWNM-MYUZEXMDSA-N -1 0 566.607 4.647 50 30 KJEARM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939750 553760982 /nfs/dbraw/zinc/76/09/82/553760982.db2.gz CBUKRHRSYAIWNM-XRHLQHRESA-N -1 0 566.607 4.647 50 30 KJEARM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939751 553761073 /nfs/dbraw/zinc/76/10/73/553761073.db2.gz CBUKRHRSYAIWNM-CLYVBNDRSA-N -1 0 566.607 4.647 50 30 KJEARM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939752 553761020 /nfs/dbraw/zinc/76/10/20/553761020.db2.gz CBUKRHRSYAIWNM-DNOBIOAJSA-N -1 0 566.607 4.647 50 30 KJEARM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939772 553760988 /nfs/dbraw/zinc/76/09/88/553760988.db2.gz VYFAYGSOYMVZNR-WGDIFIGCSA-N -1 0 568.648 4.976 50 30 KJEARM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939773 553761006 /nfs/dbraw/zinc/76/10/06/553761006.db2.gz VYFAYGSOYMVZNR-QUGAMOGWSA-N -1 0 568.648 4.976 50 30 KJEARM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939774 553760997 /nfs/dbraw/zinc/76/09/97/553760997.db2.gz VYFAYGSOYMVZNR-MRDQGFSESA-N -1 0 568.648 4.976 50 30 KJEARM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1 ZINC000097939775 553761274 /nfs/dbraw/zinc/76/12/74/553761274.db2.gz VYFAYGSOYMVZNR-QLXKLKPCSA-N -1 0 568.648 4.976 50 30 KJEARM CC[C@@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097945717 553774077 /nfs/dbraw/zinc/77/40/77/553774077.db2.gz DEHJOEXNMGDLCP-BYPYZUCNSA-N -1 0 535.194 4.883 50 30 KJEARM CC[C@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097945718 553774080 /nfs/dbraw/zinc/77/40/80/553774080.db2.gz DEHJOEXNMGDLCP-SCSAIBSYSA-N -1 0 535.194 4.883 50 30 KJEARM CC(C)(CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097945719 553774139 /nfs/dbraw/zinc/77/41/39/553774139.db2.gz FASFYZLVMAGPRX-UHFFFAOYSA-N -1 0 535.194 4.883 50 30 KJEARM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097948315 553792806 /nfs/dbraw/zinc/79/28/06/553792806.db2.gz ZRIQXPUUVLTTAE-UHFFFAOYSA-N -1 0 563.370 4.781 50 30 KJEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cc2)nc(C)n1 ZINC000097948614 553795188 /nfs/dbraw/zinc/79/51/88/553795188.db2.gz GKJQQEVDCHRDGV-UHFFFAOYSA-N -1 0 586.383 4.731 50 30 KJEARM CNC(=NS(=O)(=O)c1c(C)c2c(c(C)c1C)OC(C)(C)C2)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000097950242 553803782 /nfs/dbraw/zinc/80/37/82/553803782.db2.gz JAUPJPAADXVUGQ-LJAQVGFWSA-N -1 0 662.809 4.951 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000097951549 553809672 /nfs/dbraw/zinc/80/96/72/553809672.db2.gz IRCJMNDDUHVDHQ-OAQYLSRUSA-N -1 0 549.561 4.802 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000097951550 553809592 /nfs/dbraw/zinc/80/95/92/553809592.db2.gz IRCJMNDDUHVDHQ-NRFANRHFSA-N -1 0 549.561 4.802 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000097951582 553809961 /nfs/dbraw/zinc/80/99/61/553809961.db2.gz FUYABROMPMVSJG-OAQYLSRUSA-N -1 0 524.327 4.934 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000097951583 553809897 /nfs/dbraw/zinc/80/98/97/553809897.db2.gz FUYABROMPMVSJG-NRFANRHFSA-N -1 0 524.327 4.934 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000097952669 553817826 /nfs/dbraw/zinc/81/78/26/553817826.db2.gz NAOXNQZKCFCIKX-HSZRJFAPSA-N -1 0 545.529 4.767 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000097952670 553817742 /nfs/dbraw/zinc/81/77/42/553817742.db2.gz NAOXNQZKCFCIKX-QHCPKHFHSA-N -1 0 545.529 4.767 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCc3ccccc3)cc2)s1 ZINC000097953063 553819086 /nfs/dbraw/zinc/81/90/86/553819086.db2.gz XSKKJTFLXCVTPO-RUZDIDTESA-N -1 0 541.585 4.980 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 ZINC000097953064 553819162 /nfs/dbraw/zinc/81/91/62/553819162.db2.gz XSKKJTFLXCVTPO-VWLOTQADSA-N -1 0 541.585 4.980 50 30 KJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097953139 553819495 /nfs/dbraw/zinc/81/94/95/553819495.db2.gz COJRWPUCFMTTGQ-HSZRJFAPSA-N -1 0 534.590 4.997 50 30 KJEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097953140 553819454 /nfs/dbraw/zinc/81/94/54/553819454.db2.gz COJRWPUCFMTTGQ-QHCPKHFHSA-N -1 0 534.590 4.997 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000097953986 553820359 /nfs/dbraw/zinc/82/03/59/553820359.db2.gz JFVHWITURIVVTQ-HSZRJFAPSA-N -1 0 545.529 4.767 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000097953987 553820463 /nfs/dbraw/zinc/82/04/63/553820463.db2.gz JFVHWITURIVVTQ-QHCPKHFHSA-N -1 0 545.529 4.767 50 30 KJEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097954055 553821028 /nfs/dbraw/zinc/82/10/28/553821028.db2.gz OMZKMPHQCCMVTN-HSZRJFAPSA-N -1 0 532.574 4.773 50 30 KJEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097954056 553821022 /nfs/dbraw/zinc/82/10/22/553821022.db2.gz OMZKMPHQCCMVTN-QHCPKHFHSA-N -1 0 532.574 4.773 50 30 KJEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000097954583 553824422 /nfs/dbraw/zinc/82/44/22/553824422.db2.gz YJINIVHWFNYPQY-WHEQGISXSA-N -1 0 532.574 4.547 50 30 KJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000097954584 553824370 /nfs/dbraw/zinc/82/43/70/553824370.db2.gz YJINIVHWFNYPQY-XMHCIUCPSA-N -1 0 532.574 4.547 50 30 KJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000097954585 553824392 /nfs/dbraw/zinc/82/43/92/553824392.db2.gz YJINIVHWFNYPQY-DMZKTXOQSA-N -1 0 532.574 4.547 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097955075 553828385 /nfs/dbraw/zinc/82/83/85/553828385.db2.gz FXKSGRRFCPGUPU-OAQYLSRUSA-N -1 0 643.468 4.825 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097955076 553828405 /nfs/dbraw/zinc/82/84/05/553828405.db2.gz FXKSGRRFCPGUPU-NRFANRHFSA-N -1 0 643.468 4.825 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000097955212 553829810 /nfs/dbraw/zinc/82/98/10/553829810.db2.gz QCFPXDOATKCVSL-HSZRJFAPSA-N -1 0 594.642 4.920 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000097955213 553829854 /nfs/dbraw/zinc/82/98/54/553829854.db2.gz QCFPXDOATKCVSL-QHCPKHFHSA-N -1 0 594.642 4.920 50 30 KJEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC ZINC000097955275 553830586 /nfs/dbraw/zinc/83/05/86/553830586.db2.gz HKXPGZCELMGXQW-XMMPIXPASA-N -1 0 592.626 4.756 50 30 KJEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC ZINC000097955276 553830683 /nfs/dbraw/zinc/83/06/83/553830683.db2.gz HKXPGZCELMGXQW-DEOSSOPVSA-N -1 0 592.626 4.756 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OCC)c2)nc1C ZINC000097955688 553832885 /nfs/dbraw/zinc/83/28/85/553832885.db2.gz WQNYLOXAULRVGO-JOCHJYFZSA-N -1 0 552.605 4.832 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OCC)c2)nc1C ZINC000097955689 553832892 /nfs/dbraw/zinc/83/28/92/553832892.db2.gz WQNYLOXAULRVGO-QFIPXVFZSA-N -1 0 552.605 4.832 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C ZINC000097955776 553833956 /nfs/dbraw/zinc/83/39/56/553833956.db2.gz FKTLDHBVVRCUKA-FKIZINRSSA-N -1 0 524.982 4.998 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000097955777 553833885 /nfs/dbraw/zinc/83/38/85/553833885.db2.gz FKTLDHBVVRCUKA-YUNKPMOVSA-N -1 0 524.982 4.998 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C ZINC000097955778 553833843 /nfs/dbraw/zinc/83/38/43/553833843.db2.gz FKTLDHBVVRCUKA-MPBGBICISA-N -1 0 524.982 4.998 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000097955779 553833925 /nfs/dbraw/zinc/83/39/25/553833925.db2.gz FKTLDHBVVRCUKA-ODXCJYRJSA-N -1 0 524.982 4.998 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000097956786 553841828 /nfs/dbraw/zinc/84/18/28/553841828.db2.gz YRFGYPQILMQRRC-HSZRJFAPSA-N -1 0 564.616 4.911 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000097956787 553841763 /nfs/dbraw/zinc/84/17/63/553841763.db2.gz YRFGYPQILMQRRC-QHCPKHFHSA-N -1 0 564.616 4.911 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OCC)c2)nc1C ZINC000097956811 553842248 /nfs/dbraw/zinc/84/22/48/553842248.db2.gz CHEPAEONKFLZKC-JOCHJYFZSA-N -1 0 552.605 4.832 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OCC)c2)nc1C ZINC000097956812 553842227 /nfs/dbraw/zinc/84/22/27/553842227.db2.gz CHEPAEONKFLZKC-QFIPXVFZSA-N -1 0 552.605 4.832 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000097956822 553842355 /nfs/dbraw/zinc/84/23/55/553842355.db2.gz NLFVVPLGYHJJIB-OAQYLSRUSA-N -1 0 549.561 4.802 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000097956823 553842349 /nfs/dbraw/zinc/84/23/49/553842349.db2.gz NLFVVPLGYHJJIB-NRFANRHFSA-N -1 0 549.561 4.802 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000097956830 553842293 /nfs/dbraw/zinc/84/22/93/553842293.db2.gz OSCUUDVWMYMWAD-HXUWFJFHSA-N -1 0 537.550 4.636 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000097956831 553842216 /nfs/dbraw/zinc/84/22/16/553842216.db2.gz OSCUUDVWMYMWAD-FQEVSTJZSA-N -1 0 537.550 4.636 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(OC)cc2OC)nc1C ZINC000097956834 553842339 /nfs/dbraw/zinc/84/23/39/553842339.db2.gz PSLOZABEPIAYRM-HSZRJFAPSA-N -1 0 564.616 4.911 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OC)cc2OC)nc1C ZINC000097956835 553842204 /nfs/dbraw/zinc/84/22/04/553842204.db2.gz PSLOZABEPIAYRM-QHCPKHFHSA-N -1 0 564.616 4.911 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000097956836 553842188 /nfs/dbraw/zinc/84/21/88/553842188.db2.gz HYQFAWAGWTYHIQ-HXUWFJFHSA-N -1 0 537.550 4.636 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000097956837 553842177 /nfs/dbraw/zinc/84/21/77/553842177.db2.gz HYQFAWAGWTYHIQ-FQEVSTJZSA-N -1 0 537.550 4.636 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(OC)cc2OC)nc1C ZINC000097956873 553842932 /nfs/dbraw/zinc/84/29/32/553842932.db2.gz XNYXFPVIAFZWRZ-HSZRJFAPSA-N -1 0 564.616 4.911 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C ZINC000097956874 553842995 /nfs/dbraw/zinc/84/29/95/553842995.db2.gz XNYXFPVIAFZWRZ-QHCPKHFHSA-N -1 0 564.616 4.911 50 30 KJEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097957875 553848990 /nfs/dbraw/zinc/84/89/90/553848990.db2.gz UHNBEHZUUDWQPO-HAIIOQGTSA-N -1 0 591.642 4.739 50 30 KJEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097957876 553848999 /nfs/dbraw/zinc/84/89/99/553848999.db2.gz UHNBEHZUUDWQPO-XIEXQXBSSA-N -1 0 591.642 4.739 50 30 KJEARM COc1ccc(-c2cnc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4C(=O)N4CCOCC4)c3=O)s2)cc1 ZINC000097958857 553858327 /nfs/dbraw/zinc/85/83/27/553858327.db2.gz HCCCHRYRZXVNMQ-KGGMANCPSA-N -1 0 566.643 4.510 50 30 KJEARM COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)[O-] ZINC000097959956 553867426 /nfs/dbraw/zinc/86/74/26/553867426.db2.gz GXSJTOZPTFVYHR-UHFFFAOYSA-N -1 0 579.431 4.736 50 30 KJEARM C=CCN1C(=O)S/C(=C\c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000097960192 553868948 /nfs/dbraw/zinc/86/89/48/553868948.db2.gz VYOATKBVWRFPTA-WOJGMQOQSA-N -1 0 551.358 4.799 50 30 KJEARM COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2)cc1OC ZINC000097960221 553869310 /nfs/dbraw/zinc/86/93/10/553869310.db2.gz YCZJAESECQMHHN-LKIAPMPTSA-N -1 0 533.606 4.605 50 30 KJEARM COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2)cc1OC ZINC000097960222 553869344 /nfs/dbraw/zinc/86/93/44/553869344.db2.gz YCZJAESECQMHHN-SUYRBLAESA-N -1 0 533.606 4.605 50 30 KJEARM COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccc(F)cc2)cc1OC ZINC000097960251 553869611 /nfs/dbraw/zinc/86/96/11/553869611.db2.gz JNVKGLRXPABWLK-UCSRTCPSSA-N -1 0 551.596 4.744 50 30 KJEARM COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccc(F)cc2)cc1OC ZINC000097960252 553869615 /nfs/dbraw/zinc/86/96/15/553869615.db2.gz JNVKGLRXPABWLK-XMWFGAJLSA-N -1 0 551.596 4.744 50 30 KJEARM COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2F)cc1OC ZINC000097960381 553871074 /nfs/dbraw/zinc/87/10/74/553871074.db2.gz UNWJGCJLQHDMEA-UCSRTCPSSA-N -1 0 551.596 4.744 50 30 KJEARM COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S/C2=N\c2ccccc2F)cc1OC ZINC000097960382 553871077 /nfs/dbraw/zinc/87/10/77/553871077.db2.gz UNWJGCJLQHDMEA-XMWFGAJLSA-N -1 0 551.596 4.744 50 30 KJEARM C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000097960562 553872647 /nfs/dbraw/zinc/87/26/47/553872647.db2.gz TVSWHGZZMQUICP-DHDCSXOGSA-N -1 0 522.270 4.510 50 30 KJEARM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1Br ZINC000097960597 553873028 /nfs/dbraw/zinc/87/30/28/553873028.db2.gz XMSMXNWSXIWYSX-AUWJEWJLSA-N -1 0 522.124 4.869 50 30 KJEARM C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000097960618 553873011 /nfs/dbraw/zinc/87/30/11/553873011.db2.gz XFSSCFJOFLRQGE-LICLKQGHSA-N -1 0 532.334 4.988 50 30 KJEARM C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000097960881 553874107 /nfs/dbraw/zinc/87/41/07/553874107.db2.gz ACCRUURCIQUAPS-YBEGLDIGSA-N -1 0 534.375 4.845 50 30 KJEARM C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000097960882 553874094 /nfs/dbraw/zinc/87/40/94/553874094.db2.gz CTEUXUOEGIODLZ-GDNBJRDFSA-N -1 0 520.348 4.536 50 30 KJEARM CCOC(=O)c1c(/N=C/c2cc(I)cc(I)c2[O-])sc2c1CCN(C)C2 ZINC000097961100 553875085 /nfs/dbraw/zinc/87/50/85/553875085.db2.gz OFPCLZGXOPKNBN-ODCIPOBUSA-N -1 0 596.228 4.578 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000097967022 553913180 /nfs/dbraw/zinc/91/31/80/553913180.db2.gz ASVKYHZEFZIBAL-QHCPKHFHSA-N -1 0 564.616 4.911 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000097967023 553913115 /nfs/dbraw/zinc/91/31/15/553913115.db2.gz ASVKYHZEFZIBAL-HSZRJFAPSA-N -1 0 564.616 4.911 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000097967045 553913056 /nfs/dbraw/zinc/91/30/56/553913056.db2.gz MJNGPUDHQFPTMZ-QHCPKHFHSA-N -1 0 594.642 4.920 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000097967046 553913048 /nfs/dbraw/zinc/91/30/48/553913048.db2.gz MJNGPUDHQFPTMZ-HSZRJFAPSA-N -1 0 594.642 4.920 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097967447 553918414 /nfs/dbraw/zinc/91/84/14/553918414.db2.gz AWASQZDEZOGXRG-FPTDNZKUSA-N -1 0 562.600 4.521 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097967448 553918477 /nfs/dbraw/zinc/91/84/77/553918477.db2.gz AWASQZDEZOGXRG-JLCFBVMHSA-N -1 0 562.600 4.521 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097967449 553918461 /nfs/dbraw/zinc/91/84/61/553918461.db2.gz AWASQZDEZOGXRG-PEBXRYMYSA-N -1 0 562.600 4.521 50 30 KJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 ZINC000097967608 553920524 /nfs/dbraw/zinc/92/05/24/553920524.db2.gz XPIVCKOIRANQGS-HSZRJFAPSA-N -1 0 564.616 4.971 50 30 KJEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 ZINC000097967609 553920689 /nfs/dbraw/zinc/92/06/89/553920689.db2.gz XPIVCKOIRANQGS-QHCPKHFHSA-N -1 0 564.616 4.971 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 ZINC000097968035 553926563 /nfs/dbraw/zinc/92/65/63/553926563.db2.gz MFBSZATYIBAVGC-AREMUKBSSA-N -1 0 571.611 4.988 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 ZINC000097968036 553926639 /nfs/dbraw/zinc/92/66/39/553926639.db2.gz MFBSZATYIBAVGC-SANMLTNESA-N -1 0 571.611 4.988 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000097969074 553936242 /nfs/dbraw/zinc/93/62/42/553936242.db2.gz PALYUTOMUNZYED-JOCHJYFZSA-N -1 0 582.631 4.754 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C ZINC000097969075 553936211 /nfs/dbraw/zinc/93/62/11/553936211.db2.gz PALYUTOMUNZYED-QFIPXVFZSA-N -1 0 582.631 4.754 50 30 KJEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097969267 553938712 /nfs/dbraw/zinc/93/87/12/553938712.db2.gz MLKZGWLPVXKONV-XMMPIXPASA-N -1 0 558.568 4.646 50 30 KJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097969268 553938863 /nfs/dbraw/zinc/93/88/63/553938863.db2.gz MLKZGWLPVXKONV-DEOSSOPVSA-N -1 0 558.568 4.646 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000097969285 553939152 /nfs/dbraw/zinc/93/91/52/553939152.db2.gz JDDCVYQXBNIJTA-RUZDIDTESA-N -1 0 590.610 4.885 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000097969286 553939408 /nfs/dbraw/zinc/93/94/08/553939408.db2.gz JDDCVYQXBNIJTA-VWLOTQADSA-N -1 0 590.610 4.885 50 30 KJEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC ZINC000097969470 553940984 /nfs/dbraw/zinc/94/09/84/553940984.db2.gz GZAIMTNOJXSGSC-JOCHJYFZSA-N -1 0 552.605 4.745 50 30 KJEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC ZINC000097969471 553941144 /nfs/dbraw/zinc/94/11/44/553941144.db2.gz GZAIMTNOJXSGSC-QFIPXVFZSA-N -1 0 552.605 4.745 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097969728 553944093 /nfs/dbraw/zinc/94/40/93/553944093.db2.gz NMIIVHBXWIJFNN-NPMXOYFQSA-N -1 0 574.611 4.687 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097969729 553944128 /nfs/dbraw/zinc/94/41/28/553944128.db2.gz NMIIVHBXWIJFNN-IQMFZBJNSA-N -1 0 574.611 4.687 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097969730 553944249 /nfs/dbraw/zinc/94/42/49/553944249.db2.gz NMIIVHBXWIJFNN-CMJOXMDJSA-N -1 0 574.611 4.687 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(O)c(OC)c3)sc2c1 ZINC000097969757 553944654 /nfs/dbraw/zinc/94/46/54/553944654.db2.gz FQZGWZYLOAHKIS-RUZDIDTESA-N -1 0 560.584 4.963 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(O)c(OC)c3)sc2c1 ZINC000097969758 553944600 /nfs/dbraw/zinc/94/46/00/553944600.db2.gz FQZGWZYLOAHKIS-VWLOTQADSA-N -1 0 560.584 4.963 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCC)c2)nc1C ZINC000097969817 553945578 /nfs/dbraw/zinc/94/55/78/553945578.db2.gz HPMCNAHIKOWARU-HSZRJFAPSA-N -1 0 562.600 4.747 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCC)c2)nc1C ZINC000097969818 553945629 /nfs/dbraw/zinc/94/56/29/553945629.db2.gz HPMCNAHIKOWARU-QHCPKHFHSA-N -1 0 562.600 4.747 50 30 KJEARM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 ZINC000097969827 553945437 /nfs/dbraw/zinc/94/54/37/553945437.db2.gz OWZOOXMMBKKALB-HSZRJFAPSA-N -1 0 564.616 4.971 50 30 KJEARM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 ZINC000097969828 553945646 /nfs/dbraw/zinc/94/56/46/553945646.db2.gz OWZOOXMMBKKALB-QHCPKHFHSA-N -1 0 564.616 4.971 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097969926 553946979 /nfs/dbraw/zinc/94/69/79/553946979.db2.gz HPOWXMWTRKMPIB-HXUWFJFHSA-N -1 0 631.457 4.659 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097969927 553946960 /nfs/dbraw/zinc/94/69/60/553946960.db2.gz HPOWXMWTRKMPIB-FQEVSTJZSA-N -1 0 631.457 4.659 50 30 KJEARM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC ZINC000097970392 553953214 /nfs/dbraw/zinc/95/32/14/553953214.db2.gz MYKWIIQYGTXYEB-XMMPIXPASA-N -1 0 594.642 4.980 50 30 KJEARM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC ZINC000097970393 553953265 /nfs/dbraw/zinc/95/32/65/553953265.db2.gz MYKWIIQYGTXYEB-DEOSSOPVSA-N -1 0 594.642 4.980 50 30 KJEARM [O-]c1c(I)cc(I)cc1C=NN1C(=S)N=NC1c1ccccc1Cl ZINC000097970451 553954051 /nfs/dbraw/zinc/95/40/51/553954051.db2.gz QUAPKDOROQSRFR-FBCYGCLPSA-N -1 0 582.592 4.684 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097970581 553955985 /nfs/dbraw/zinc/95/59/85/553955985.db2.gz RJXXYXCZPUEQDX-PRWKNARSSA-N -1 0 615.458 4.821 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097970582 553956394 /nfs/dbraw/zinc/95/63/94/553956394.db2.gz RJXXYXCZPUEQDX-YBTHPKLGSA-N -1 0 615.458 4.821 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097970583 553956229 /nfs/dbraw/zinc/95/62/29/553956229.db2.gz RJXXYXCZPUEQDX-BIBXISHDSA-N -1 0 615.458 4.821 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097970584 553956244 /nfs/dbraw/zinc/95/62/44/553956244.db2.gz RJXXYXCZPUEQDX-GIPWTMENSA-N -1 0 615.458 4.821 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C ZINC000097971029 553960660 /nfs/dbraw/zinc/96/06/60/553960660.db2.gz TVQRIRMVFHUXAJ-QFIPXVFZSA-N -1 0 550.589 4.608 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000097971030 553960581 /nfs/dbraw/zinc/96/05/81/553960581.db2.gz TVQRIRMVFHUXAJ-JOCHJYFZSA-N -1 0 550.589 4.608 50 30 KJEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)cc1OC ZINC000097971985 553964665 /nfs/dbraw/zinc/96/46/65/553964665.db2.gz IZGIOQFBNMDPOG-QGZVFWFLSA-N -1 0 564.543 4.647 50 30 biogenic KJEARM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)cc1OC ZINC000097971986 553964656 /nfs/dbraw/zinc/96/46/56/553964656.db2.gz IZGIOQFBNMDPOG-KRWDZBQOSA-N -1 0 564.543 4.647 50 30 biogenic KJEARM COc1cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)ccc1OCC(=O)Nc1ccccc1Cl ZINC000097981646 553995967 /nfs/dbraw/zinc/99/59/67/553995967.db2.gz YMFDWRWAXGQADI-JXMROGBWSA-N -1 0 525.941 4.734 50 30 KJEARM NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000097982663 554004263 /nfs/dbraw/zinc/00/42/63/554004263.db2.gz YXKOTXWFBXADQH-UHFFFAOYSA-N -1 0 574.507 4.547 50 30 KJEARM CCOC(=O)c1sc([N-]N=C2C(=O)Nc3cc(Br)cc(Br)c32)c(C(=O)OCC)c1C ZINC000097983357 554008740 /nfs/dbraw/zinc/00/87/40/554008740.db2.gz CQCLGIZORVTTCR-UHFFFAOYSA-N -1 0 559.236 4.703 50 30 KJEARM CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(NC(=O)N=S(=O)([O-])c2ccc(C)cc2)ccc1OC(F)F ZINC000097984505 554017168 /nfs/dbraw/zinc/01/71/68/554017168.db2.gz PHLGWUWPDNGFSX-UHFFFAOYSA-N -1 0 607.632 4.672 50 30 KJEARM CS(=O)([O-])=NC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 ZINC000097995791 554037635 /nfs/dbraw/zinc/03/76/35/554037635.db2.gz JKVGKTWFQFLTEN-UHFFFAOYSA-N -1 0 527.411 4.666 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(OC)cc4[N+](=O)[O-])c3=O)n2)cc1 ZINC000097997702 554040280 /nfs/dbraw/zinc/04/02/80/554040280.db2.gz SIFXTODWBWISEW-RMLRFSFXSA-N -1 0 528.550 4.955 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4Br)c3=O)n2)cc1 ZINC000097997802 554040518 /nfs/dbraw/zinc/04/05/18/554040518.db2.gz NPZWEZOVVBGWNP-MOHJPFBDSA-N -1 0 515.349 4.680 50 30 KJEARM [O-]c1c(I)cc(I)cc1C=NN=c1nc2[nH]onc-2nc1Nc1cccc(Br)c1 ZINC000098001298 554052253 /nfs/dbraw/zinc/05/22/53/554052253.db2.gz OBRUBRSCVLMMAU-QPSGOUHRSA-N -1 0 678.026 4.880 50 30 KJEARM O=C([O-])c1cc(-c2ccc(C=NN=c3nc4[nH]onc-4nc3Nc3ccc(Br)cc3)o2)ccc1O ZINC000098002648 554053972 /nfs/dbraw/zinc/05/39/72/554053972.db2.gz UQADKMXSTHQOPG-YSURURNPSA-N -1 0 536.302 4.629 50 30 KJEARM O=C([N-]C(=O)c1cccc(OC(F)(F)C(F)F)c1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000098005903 554059609 /nfs/dbraw/zinc/05/96/09/554059609.db2.gz DPFLHKMBFXGVFP-UHFFFAOYSA-N -1 0 572.865 4.679 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000098046353 554138322 /nfs/dbraw/zinc/13/83/22/554138322.db2.gz HBAIHYDEIGFMDU-GOSISDBHSA-N -1 0 530.400 4.723 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000098046354 554138364 /nfs/dbraw/zinc/13/83/64/554138364.db2.gz HBAIHYDEIGFMDU-SFHVURJKSA-N -1 0 530.400 4.723 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000098046547 554140795 /nfs/dbraw/zinc/14/07/95/554140795.db2.gz OSNAYSHYXXHYLI-GOSISDBHSA-N -1 0 542.367 4.852 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000098046548 554140748 /nfs/dbraw/zinc/14/07/48/554140748.db2.gz OSNAYSHYXXHYLI-SFHVURJKSA-N -1 0 542.367 4.852 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OCc3ccccc3)c2)s1 ZINC000098046608 554141517 /nfs/dbraw/zinc/14/15/17/554141517.db2.gz PSZIJKQYJAHGQS-RUZDIDTESA-N -1 0 541.585 4.980 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OCc3ccccc3)c2)s1 ZINC000098046609 554141671 /nfs/dbraw/zinc/14/16/71/554141671.db2.gz PSZIJKQYJAHGQS-VWLOTQADSA-N -1 0 541.585 4.980 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4cccc(OC)c4o3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000098046643 554142018 /nfs/dbraw/zinc/14/20/18/554142018.db2.gz ITOZZPIUYQSKLY-HXUWFJFHSA-N -1 0 534.546 4.784 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4cccc(OC)c4o3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000098046644 554141956 /nfs/dbraw/zinc/14/19/56/554141956.db2.gz ITOZZPIUYQSKLY-FQEVSTJZSA-N -1 0 534.546 4.784 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000098047438 554150974 /nfs/dbraw/zinc/15/09/74/554150974.db2.gz FPTHIAVOWVLPNF-JOCHJYFZSA-N -1 0 552.605 4.832 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000098047439 554150941 /nfs/dbraw/zinc/15/09/41/554150941.db2.gz FPTHIAVOWVLPNF-QFIPXVFZSA-N -1 0 552.605 4.832 50 30 KJEARM 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OFGCZDNGNHPJDB-NFFVHWSESA-N -1 0 543.521 4.854 50 30 KJEARM COc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccc(OC)cc4)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101430777 554770397 /nfs/dbraw/zinc/77/03/97/554770397.db2.gz YDSGBWUEIXCDTP-OLFWJLLRSA-N -1 0 528.550 4.955 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(NC(C)=O)cc4)c3=O)n2)cc1 ZINC000101444659 554773834 /nfs/dbraw/zinc/77/38/34/554773834.db2.gz RXWMBCDARYCRQP-GDWJVWIDSA-N -1 0 555.576 4.904 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccccc4[N+](=O)[O-])c3=O)n2)cc1 ZINC000101453834 554776124 /nfs/dbraw/zinc/77/61/24/554776124.db2.gz IQJZYLBJFFESES-NFFVHWSESA-N -1 0 543.521 4.854 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccccc4C#N)c3=O)n2)cc1 ZINC000101454291 554776296 /nfs/dbraw/zinc/77/62/96/554776296.db2.gz RGAZXRRBMAWBGH-BGABXYSRSA-N -1 0 523.534 4.818 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc([N+](=O)[O-])cc4)c3=O)n2)cc1 ZINC000101454779 554776799 /nfs/dbraw/zinc/77/67/99/554776799.db2.gz XBOFCRFKUAINST-NFFVHWSESA-N -1 0 543.521 4.854 50 30 KJEARM COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(C#N)cc4)c3=O)n2)cc1 ZINC000101469801 554781389 /nfs/dbraw/zinc/78/13/89/554781389.db2.gz VMCASHPLVKIMBY-KRUMMXJUSA-N -1 0 523.534 4.818 50 30 KJEARM C#CCN1C(=O)S/C(=C\c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C1=O ZINC000101631654 554811712 /nfs/dbraw/zinc/81/17/12/554811712.db2.gz SJKGPTMKQMRIRV-UNOMPAQXSA-N -1 0 563.369 4.637 50 30 KJEARM C#CCN1C(=O)S/C(=C\c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000101635346 554812664 /nfs/dbraw/zinc/81/26/64/554812664.db2.gz AIETZQZGPDQEOD-UNOMPAQXSA-N -1 0 563.369 4.637 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)c(C)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000101928995 554851814 /nfs/dbraw/zinc/85/18/14/554851814.db2.gz KSDXIKVDNWRPNZ-MRJHHRETSA-N -1 0 551.577 4.868 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)c(C)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000101928999 554851839 /nfs/dbraw/zinc/85/18/39/554851839.db2.gz KSDXIKVDNWRPNZ-JBCNATCCSA-N -1 0 551.577 4.868 50 30 KJEARM COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000102050774 554870937 /nfs/dbraw/zinc/87/09/37/554870937.db2.gz WSVOPHVIVLYTPP-FPTDNZKUSA-N -1 0 530.562 4.808 50 30 KJEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(OCC(=O)[O-])cc2)cc1OC ZINC000102051306 554871491 /nfs/dbraw/zinc/87/14/91/554871491.db2.gz WQUAWQIFRJYHFK-MMTVBGGISA-N -1 0 567.598 4.604 50 30 KJEARM O=C([N-]C1=NCCS1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000102056954 554872828 /nfs/dbraw/zinc/87/28/28/554872828.db2.gz YUYHBXKCXXEOBO-UHFFFAOYSA-N -1 0 530.228 4.918 50 30 KJEARM CC(C)CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102076792 554875081 /nfs/dbraw/zinc/87/50/81/554875081.db2.gz BOMYMPURCGHMSA-ZHHPLPSFSA-N -1 0 506.580 4.966 50 30 KJEARM CC(C)CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102076797 554875136 /nfs/dbraw/zinc/87/51/36/554875136.db2.gz BOMYMPURCGHMSA-AYWGPLOBSA-N -1 0 506.580 4.966 50 30 KJEARM N#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2cccc(C(=O)[O-])c2)N=C1c1ccccc1 ZINC000102165181 554890345 /nfs/dbraw/zinc/89/03/45/554890345.db2.gz WYQUIYBJWYOTJG-RCCKNPSSSA-N -1 0 502.324 4.884 50 30 KJEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(C5CCCCC5)cc4)ccc3n2)CC1 ZINC000102314293 554910539 /nfs/dbraw/zinc/91/05/39/554910539.db2.gz BDPFCRKICPPBPS-UHFFFAOYSA-N -1 0 547.681 4.817 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102483460 554937768 /nfs/dbraw/zinc/93/77/68/554937768.db2.gz NDIPOFQETKIBMI-HOGKFDNTSA-N -1 0 536.562 4.940 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102483468 554937721 /nfs/dbraw/zinc/93/77/21/554937721.db2.gz NDIPOFQETKIBMI-MOBKVPTQSA-N -1 0 536.562 4.940 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102484171 554937901 /nfs/dbraw/zinc/93/79/01/554937901.db2.gz RBVIGGXCKNOMBW-LFVOPCPISA-N -1 0 528.970 4.535 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102484177 554937910 /nfs/dbraw/zinc/93/79/10/554937910.db2.gz RBVIGGXCKNOMBW-WOOAAIBNSA-N -1 0 528.970 4.535 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102485021 554937985 /nfs/dbraw/zinc/93/79/85/554937985.db2.gz RHBZBCJJXNTLTB-HOGKFDNTSA-N -1 0 552.605 4.589 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102485027 554937919 /nfs/dbraw/zinc/93/79/19/554937919.db2.gz RHBZBCJJXNTLTB-MOBKVPTQSA-N -1 0 552.605 4.589 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102485880 554938330 /nfs/dbraw/zinc/93/83/30/554938330.db2.gz IRUIXPPCXIAMGZ-NHFXJNLRSA-N -1 0 510.543 4.792 50 30 KJEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102485891 554938252 /nfs/dbraw/zinc/93/82/52/554938252.db2.gz IRUIXPPCXIAMGZ-YDJIHCHBSA-N -1 0 510.543 4.792 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccccc2F)nc1C ZINC000102491912 554939463 /nfs/dbraw/zinc/93/94/63/554939463.db2.gz NEBRBPYTIAPLEX-YDJIHCHBSA-N -1 0 510.543 4.711 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2F)nc1C ZINC000102491923 554939679 /nfs/dbraw/zinc/93/96/79/554939679.db2.gz NEBRBPYTIAPLEX-NHFXJNLRSA-N -1 0 510.543 4.711 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102495472 554940288 /nfs/dbraw/zinc/94/02/88/554940288.db2.gz MOUCQKLVYSCJFY-JBCNATCCSA-N -1 0 506.536 4.932 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102495479 554940272 /nfs/dbraw/zinc/94/02/72/554940272.db2.gz MOUCQKLVYSCJFY-MRJHHRETSA-N -1 0 506.536 4.932 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102506938 554944866 /nfs/dbraw/zinc/94/48/66/554944866.db2.gz QKLDOCVEDZGYBG-JBCNATCCSA-N -1 0 522.535 4.550 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102506945 554944892 /nfs/dbraw/zinc/94/48/92/554944892.db2.gz QKLDOCVEDZGYBG-MRJHHRETSA-N -1 0 522.535 4.550 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)nc1C ZINC000102507532 554944937 /nfs/dbraw/zinc/94/49/37/554944937.db2.gz QHCHXRSFORGUDV-DPEHCCBOSA-N -1 0 519.398 4.688 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)nc1C ZINC000102507538 554944929 /nfs/dbraw/zinc/94/49/29/554944929.db2.gz QHCHXRSFORGUDV-IDTYTIONSA-N -1 0 519.398 4.688 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC ZINC000102512998 554947059 /nfs/dbraw/zinc/94/70/59/554947059.db2.gz ZYYLQBZQCPKUPG-MRJHHRETSA-N -1 0 524.526 4.989 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC ZINC000102513010 554947071 /nfs/dbraw/zinc/94/70/71/554947071.db2.gz ZYYLQBZQCPKUPG-JBCNATCCSA-N -1 0 524.526 4.989 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102513858 554947172 /nfs/dbraw/zinc/94/71/72/554947172.db2.gz QQBHDGWSFMIETM-JBCNATCCSA-N -1 0 505.483 4.979 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102513869 554947153 /nfs/dbraw/zinc/94/71/53/554947153.db2.gz QQBHDGWSFMIETM-MRJHHRETSA-N -1 0 505.483 4.979 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000102514588 554947637 /nfs/dbraw/zinc/94/76/37/554947637.db2.gz NSHOXHDAMMZDNS-WOOAAIBNSA-N -1 0 512.971 4.835 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000102514596 554947627 /nfs/dbraw/zinc/94/76/27/554947627.db2.gz NSHOXHDAMMZDNS-LFVOPCPISA-N -1 0 512.971 4.835 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102519449 554949375 /nfs/dbraw/zinc/94/93/75/554949375.db2.gz CEDGFQQBHCOCRA-SELCWUDQSA-N -1 0 516.934 4.666 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000102519458 554949312 /nfs/dbraw/zinc/94/93/12/554949312.db2.gz CEDGFQQBHCOCRA-GHNGSUTGSA-N -1 0 516.934 4.666 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccc(Br)c2)nc1C ZINC000102521973 554949920 /nfs/dbraw/zinc/94/99/20/554949920.db2.gz CMWCBPNORLXNOD-WOOAAIBNSA-N -1 0 557.422 4.944 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccc(Br)c2)nc1C ZINC000102521980 554949888 /nfs/dbraw/zinc/94/98/88/554949888.db2.gz CMWCBPNORLXNOD-LFVOPCPISA-N -1 0 557.422 4.944 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@H]2c2cccc(F)c2)nc1C ZINC000102523720 554950435 /nfs/dbraw/zinc/95/04/35/554950435.db2.gz LBMORPBRBXLCDR-SELCWUDQSA-N -1 0 516.934 4.666 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@@H]2c2cccc(F)c2)nc1C ZINC000102523728 554950451 /nfs/dbraw/zinc/95/04/51/554950451.db2.gz LBMORPBRBXLCDR-GHNGSUTGSA-N -1 0 516.934 4.666 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102523994 554950652 /nfs/dbraw/zinc/95/06/52/554950652.db2.gz UQUAHUIDPLHGNW-JBCNATCCSA-N -1 0 552.605 4.589 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000102524002 554950657 /nfs/dbraw/zinc/95/06/57/554950657.db2.gz UQUAHUIDPLHGNW-MRJHHRETSA-N -1 0 552.605 4.589 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@H]2c2ccccc2)nc1C ZINC000102526601 554952209 /nfs/dbraw/zinc/95/22/09/554952209.db2.gz HCKIFCFIBXIAGZ-LFVOPCPISA-N -1 0 512.971 4.917 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2)nc1C ZINC000102526607 554952223 /nfs/dbraw/zinc/95/22/23/554952223.db2.gz HCKIFCFIBXIAGZ-WOOAAIBNSA-N -1 0 512.971 4.917 50 30 KJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000102527495 554952833 /nfs/dbraw/zinc/95/28/33/554952833.db2.gz OGPACRMKZKZWFX-HOGKFDNTSA-N -1 0 532.387 4.533 50 30 KJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1OC ZINC000102527500 554952820 /nfs/dbraw/zinc/95/28/20/554952820.db2.gz OGPACRMKZKZWFX-MOBKVPTQSA-N -1 0 532.387 4.533 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102528235 554952753 /nfs/dbraw/zinc/95/27/53/554952753.db2.gz XNBWFNVGCOODJB-WOOAAIBNSA-N -1 0 512.971 4.835 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102528243 554953076 /nfs/dbraw/zinc/95/30/76/554953076.db2.gz XNBWFNVGCOODJB-LFVOPCPISA-N -1 0 512.971 4.835 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102528921 554953018 /nfs/dbraw/zinc/95/30/18/554953018.db2.gz HJEVSUSFWYTCGX-MRJHHRETSA-N -1 0 505.483 4.979 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102528928 554953153 /nfs/dbraw/zinc/95/31/53/554953153.db2.gz HJEVSUSFWYTCGX-JBCNATCCSA-N -1 0 505.483 4.979 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2cccc(Br)c2)nc1C ZINC000102529560 554953494 /nfs/dbraw/zinc/95/34/94/554953494.db2.gz WBEXCRYFIUJGDD-WOOAAIBNSA-N -1 0 557.422 4.944 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2cccc(Br)c2)nc1C ZINC000102529571 554953399 /nfs/dbraw/zinc/95/33/99/554953399.db2.gz WBEXCRYFIUJGDD-LFVOPCPISA-N -1 0 557.422 4.944 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102536874 554955950 /nfs/dbraw/zinc/95/59/50/554955950.db2.gz GENQBZICDMCHGJ-MRJHHRETSA-N -1 0 505.483 4.979 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102536883 554955919 /nfs/dbraw/zinc/95/59/19/554955919.db2.gz GENQBZICDMCHGJ-JBCNATCCSA-N -1 0 505.483 4.979 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102538174 554956211 /nfs/dbraw/zinc/95/62/11/554956211.db2.gz KCYVFXGCBFHELF-MOBKVPTQSA-N -1 0 517.519 4.848 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102538184 554956357 /nfs/dbraw/zinc/95/63/57/554956357.db2.gz KCYVFXGCBFHELF-HOGKFDNTSA-N -1 0 517.519 4.848 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)c(C)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102543286 554958156 /nfs/dbraw/zinc/95/81/56/554958156.db2.gz MLVMVNQMTUOWME-MRJHHRETSA-N -1 0 551.577 4.868 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)c(C)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102543292 554958172 /nfs/dbraw/zinc/95/81/72/554958172.db2.gz MLVMVNQMTUOWME-JBCNATCCSA-N -1 0 551.577 4.868 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102553718 554963515 /nfs/dbraw/zinc/96/35/15/554963515.db2.gz NSOLARVRPSXNKF-NPJIAGGLSA-N -1 0 572.595 4.879 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102553728 554963496 /nfs/dbraw/zinc/96/34/96/554963496.db2.gz NSOLARVRPSXNKF-IUKMQXEJSA-N -1 0 572.595 4.879 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102555807 554964323 /nfs/dbraw/zinc/96/43/23/554964323.db2.gz OCPQHIXBMCWAGH-MJIMAAISSA-N -1 0 524.982 4.841 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102555815 554964358 /nfs/dbraw/zinc/96/43/58/554964358.db2.gz OCPQHIXBMCWAGH-RTDSZZKTSA-N -1 0 524.982 4.841 50 30 KJEARM O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccco1 ZINC000102557315 554965293 /nfs/dbraw/zinc/96/52/93/554965293.db2.gz PWHBSHYVLYCBHV-WOOAAIBNSA-N -1 0 509.540 4.894 50 30 KJEARM O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccco1 ZINC000102557323 554965313 /nfs/dbraw/zinc/96/53/13/554965313.db2.gz PWHBSHYVLYCBHV-LFVOPCPISA-N -1 0 509.540 4.894 50 30 KJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@H]2c2cccnc2)o1 ZINC000102557938 554965669 /nfs/dbraw/zinc/96/56/69/554965669.db2.gz QUFJSXFFILVRFY-WOOAAIBNSA-N -1 0 508.556 4.892 50 30 KJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2cccnc2)o1 ZINC000102557948 554965545 /nfs/dbraw/zinc/96/55/45/554965545.db2.gz QUFJSXFFILVRFY-LFVOPCPISA-N -1 0 508.556 4.892 50 30 KJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 ZINC000102558483 554965911 /nfs/dbraw/zinc/96/59/11/554965911.db2.gz RDTJQVWLJUGXQQ-ZHHPLPSFSA-N -1 0 564.616 4.815 50 30 KJEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)c1 ZINC000102558488 554965799 /nfs/dbraw/zinc/96/57/99/554965799.db2.gz RDTJQVWLJUGXQQ-AYWGPLOBSA-N -1 0 564.616 4.815 50 30 KJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102559547 554967223 /nfs/dbraw/zinc/96/72/23/554967223.db2.gz UBUVTNFAJYNKTN-ZHHPLPSFSA-N -1 0 529.530 4.910 50 30 KJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102559552 554967120 /nfs/dbraw/zinc/96/71/20/554967120.db2.gz UBUVTNFAJYNKTN-AYWGPLOBSA-N -1 0 529.530 4.910 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Br)c2)s1 ZINC000102568777 554970089 /nfs/dbraw/zinc/97/00/89/554970089.db2.gz AIDJJXUMZQCOKR-LDQGIYSBSA-N -1 0 512.385 4.559 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Br)c2)s1 ZINC000102568786 554970052 /nfs/dbraw/zinc/97/00/52/554970052.db2.gz AIDJJXUMZQCOKR-CUJAVGSNSA-N -1 0 512.385 4.559 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(Br)cc2)s1 ZINC000102572277 554971065 /nfs/dbraw/zinc/97/10/65/554971065.db2.gz AHAXQCPLSJNHHP-LDQGIYSBSA-N -1 0 512.385 4.559 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(Br)cc2)s1 ZINC000102572285 554970984 /nfs/dbraw/zinc/97/09/84/554970984.db2.gz AHAXQCPLSJNHHP-CUJAVGSNSA-N -1 0 512.385 4.559 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000102580011 554972273 /nfs/dbraw/zinc/97/22/73/554972273.db2.gz IJPBWUUMMGVXJK-SELCWUDQSA-N -1 0 504.351 4.551 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000102580017 554972155 /nfs/dbraw/zinc/97/21/55/554972155.db2.gz IJPBWUUMMGVXJK-GHNGSUTGSA-N -1 0 504.351 4.551 50 30 KJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102585371 554973302 /nfs/dbraw/zinc/97/33/02/554973302.db2.gz KGCICHMIPZDVKM-YDJIHCHBSA-N -1 0 510.955 4.705 50 30 KJEARM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102585377 554973283 /nfs/dbraw/zinc/97/32/83/554973283.db2.gz KGCICHMIPZDVKM-NHFXJNLRSA-N -1 0 510.955 4.705 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 ZINC000102592846 554974459 /nfs/dbraw/zinc/97/44/59/554974459.db2.gz NYIYQMFJOCCTDQ-CJJGVWJISA-N -1 0 571.611 4.832 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1 ZINC000102592853 554974429 /nfs/dbraw/zinc/97/44/29/554974429.db2.gz NYIYQMFJOCCTDQ-CZNAVJSXSA-N -1 0 571.611 4.832 50 30 KJEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000102592959 554974407 /nfs/dbraw/zinc/97/44/07/554974407.db2.gz HWGDULCSNVYSQS-VWLOTQADSA-N -1 0 621.649 4.993 50 30 KJEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000102592962 554974472 /nfs/dbraw/zinc/97/44/72/554974472.db2.gz HWGDULCSNVYSQS-RUZDIDTESA-N -1 0 621.649 4.993 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OCc3ccccc3)cc2)s1 ZINC000102593709 554974907 /nfs/dbraw/zinc/97/49/07/554974907.db2.gz FEINZSOGBWXJLB-NPJIAGGLSA-N -1 0 541.585 4.823 50 30 KJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 ZINC000102593715 554974885 /nfs/dbraw/zinc/97/48/85/554974885.db2.gz FEINZSOGBWXJLB-IUKMQXEJSA-N -1 0 541.585 4.823 50 30 KJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccc(O)c2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102594932 554975922 /nfs/dbraw/zinc/97/59/22/554975922.db2.gz PFGDAYOTHCZSSE-ZHHPLPSFSA-N -1 0 559.625 4.934 50 30 KJEARM O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccc(O)c2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102594936 554975874 /nfs/dbraw/zinc/97/58/74/554975874.db2.gz PFGDAYOTHCZSSE-AYWGPLOBSA-N -1 0 559.625 4.934 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604621 554978456 /nfs/dbraw/zinc/97/84/56/554978456.db2.gz HNPFUMDOLRYYIX-MRJHHRETSA-N -1 0 524.327 4.777 50 30 KJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604625 554978433 /nfs/dbraw/zinc/97/84/33/554978433.db2.gz HNPFUMDOLRYYIX-JBCNATCCSA-N -1 0 524.327 4.777 50 30 KJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102605712 554978473 /nfs/dbraw/zinc/97/84/73/554978473.db2.gz IXEHZTBIMRWBOA-ZHHPLPSFSA-N -1 0 534.590 4.840 50 30 KJEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102605720 554978466 /nfs/dbraw/zinc/97/84/66/554978466.db2.gz IXEHZTBIMRWBOA-AYWGPLOBSA-N -1 0 534.590 4.840 50 30 KJEARM 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545.529 4.611 50 30 KJEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102623639 554987672 /nfs/dbraw/zinc/98/76/72/554987672.db2.gz ZAVRANYWLLCGAE-AYWGPLOBSA-N -1 0 545.529 4.611 50 30 KJEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000102650734 554995622 /nfs/dbraw/zinc/99/56/22/554995622.db2.gz IUMRIIKBMYOSGP-JBCNATCCSA-N -1 0 502.361 4.524 50 30 KJEARM COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000102650736 554995592 /nfs/dbraw/zinc/99/55/92/554995592.db2.gz IUMRIIKBMYOSGP-MRJHHRETSA-N -1 0 502.361 4.524 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C ZINC000102653853 554997416 /nfs/dbraw/zinc/99/74/16/554997416.db2.gz OCPQHIXBMCWAGH-XKACAACRSA-N -1 0 524.982 4.841 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)nc1C ZINC000102653856 554997386 /nfs/dbraw/zinc/99/73/86/554997386.db2.gz 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O=C1C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@H](c2cccnc2)C1=C([O-])c1ccccc1 ZINC000102890493 555125906 /nfs/dbraw/zinc/12/59/06/555125906.db2.gz MARHCTQCOBKAPI-YDJIHCHBSA-N -1 0 504.568 4.991 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(OC)cc2OC)nc1C ZINC000102891207 555126872 /nfs/dbraw/zinc/12/68/72/555126872.db2.gz WYMUNLNKOFMEEW-HOGKFDNTSA-N -1 0 552.605 4.589 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(OC)cc2OC)nc1C ZINC000102891209 555126810 /nfs/dbraw/zinc/12/68/10/555126810.db2.gz WYMUNLNKOFMEEW-MOBKVPTQSA-N -1 0 552.605 4.589 50 30 KJEARM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC ZINC000102893441 555130720 /nfs/dbraw/zinc/13/07/20/555130720.db2.gz SBVQOVWZJONBMY-SBXHHDGASA-N -1 0 594.642 4.823 50 30 KJEARM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC ZINC000102893444 555130785 /nfs/dbraw/zinc/13/07/85/555130785.db2.gz SBVQOVWZJONBMY-NXLSWJSLSA-N -1 0 594.642 4.823 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102894367 555132277 /nfs/dbraw/zinc/13/22/77/555132277.db2.gz AMZJPTMGFPIANP-SELCWUDQSA-N -1 0 519.735 4.739 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000102894370 555132246 /nfs/dbraw/zinc/13/22/46/555132246.db2.gz AMZJPTMGFPIANP-GHNGSUTGSA-N -1 0 519.735 4.739 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000102895152 555133771 /nfs/dbraw/zinc/13/37/71/555133771.db2.gz CJOOJLUMZZTLQU-CASWVYAXSA-N -1 0 615.458 4.665 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000102895154 555133754 /nfs/dbraw/zinc/13/37/54/555133754.db2.gz CJOOJLUMZZTLQU-VWSPMGKWSA-N -1 0 615.458 4.665 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000102895156 555133729 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512.971 4.835 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Br)c2)nc1C ZINC000102926462 555150923 /nfs/dbraw/zinc/15/09/23/555150923.db2.gz UQSRZVHFGMNOEK-IBOXJLQUSA-N -1 0 517.357 4.610 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Br)c2)nc1C ZINC000102926464 555150838 /nfs/dbraw/zinc/15/08/38/555150838.db2.gz UQSRZVHFGMNOEK-UYTDBDHRSA-N -1 0 517.357 4.610 50 30 KJEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102927521 555152176 /nfs/dbraw/zinc/15/21/76/555152176.db2.gz ADULWKQPJDXXHP-MOBKVPTQSA-N -1 0 518.522 4.857 50 30 KJEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102927525 555152221 /nfs/dbraw/zinc/15/22/21/555152221.db2.gz ADULWKQPJDXXHP-HOGKFDNTSA-N -1 0 518.522 4.857 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102927720 555152434 /nfs/dbraw/zinc/15/24/34/555152434.db2.gz YZTTZBJIJNUTHO-HOGKFDNTSA-N -1 0 506.536 4.932 50 30 KJEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102927722 555152418 /nfs/dbraw/zinc/15/24/18/555152418.db2.gz YZTTZBJIJNUTHO-MOBKVPTQSA-N -1 0 506.536 4.932 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Br)c2)nc1C ZINC000102928156 555153587 /nfs/dbraw/zinc/15/35/87/555153587.db2.gz QLCQJBBLIJANIL-DPEHCCBOSA-N -1 0 519.398 4.688 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Br)c2)nc1C ZINC000102928158 555153546 /nfs/dbraw/zinc/15/35/46/555153546.db2.gz QLCQJBBLIJANIL-IDTYTIONSA-N -1 0 519.398 4.688 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102928456 555153723 /nfs/dbraw/zinc/15/37/23/555153723.db2.gz ULDGDONNLYFMSN-MOBKVPTQSA-N -1 0 517.519 4.848 50 30 KJEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102928457 555153740 /nfs/dbraw/zinc/15/37/40/555153740.db2.gz ULDGDONNLYFMSN-HOGKFDNTSA-N -1 0 517.519 4.848 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(F)cc2)nc1C ZINC000102928601 555154243 /nfs/dbraw/zinc/15/42/43/555154243.db2.gz VWUIKGWZZRKQOK-YDJIHCHBSA-N -1 0 510.543 4.711 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(F)cc2)nc1C ZINC000102928603 555154233 /nfs/dbraw/zinc/15/42/33/555154233.db2.gz VWUIKGWZZRKQOK-NHFXJNLRSA-N -1 0 510.543 4.711 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(Br)cc2)nc1C ZINC000102928698 555154452 /nfs/dbraw/zinc/15/44/52/555154452.db2.gz XVAMQUAHYXDOMB-WOOAAIBNSA-N -1 0 557.422 4.944 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(Br)cc2)nc1C ZINC000102928700 555154501 /nfs/dbraw/zinc/15/45/01/555154501.db2.gz XVAMQUAHYXDOMB-LFVOPCPISA-N -1 0 557.422 4.944 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc(OC)c1OC ZINC000102930833 555158103 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COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102930880 555158086 /nfs/dbraw/zinc/15/80/86/555158086.db2.gz YYPIPOVKPWAXLM-SBXHHDGASA-N -1 0 591.623 4.827 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(Br)cc2)nc1C ZINC000102932313 555160058 /nfs/dbraw/zinc/16/00/58/555160058.db2.gz HJGDGNKHLYDONR-WOOAAIBNSA-N -1 0 557.422 4.944 50 30 KJEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(Br)cc2)nc1C ZINC000102932317 555160020 /nfs/dbraw/zinc/16/00/20/555160020.db2.gz HJGDGNKHLYDONR-LFVOPCPISA-N -1 0 557.422 4.944 50 30 KJEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O ZINC000102937647 555165664 /nfs/dbraw/zinc/16/56/64/555165664.db2.gz UOIREMRDAJOAGT-XMMPIXPASA-N -1 0 607.622 4.690 50 30 KJEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O ZINC000102937649 555165747 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/nfs/dbraw/zinc/19/45/46/555194546.db2.gz UGGWLIWCXOUUCM-UHFFFAOYSA-N -1 0 520.792 4.792 50 30 KJEARM N#CCCN(C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)OCCO2 ZINC000103105628 555282650 /nfs/dbraw/zinc/28/26/50/555282650.db2.gz BMVRWIKWAQEXBP-UHFFFAOYSA-N -1 0 590.441 4.669 50 30 KJEARM C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)[N-]c3cc(Cl)c(OC)cc3OC)c2)c1C ZINC000103133595 555303314 /nfs/dbraw/zinc/30/33/14/555303314.db2.gz UHACFRUSKJMOKK-UHFFFAOYSA-N -1 0 577.055 4.811 50 30 KJEARM CCCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccccc1 ZINC000103217580 555340805 /nfs/dbraw/zinc/34/08/05/555340805.db2.gz NCBGVDNIIHQXHH-XNJQSHTLSA-N -1 0 552.390 4.777 50 30 KJEARM O=C([O-])c1cccc(NC2=CC(=NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c1 ZINC000103467865 555420684 /nfs/dbraw/zinc/42/06/84/555420684.db2.gz UYPSOBHWCAJZIE-QOMWVZHYSA-N -1 0 511.353 4.518 50 30 KJEARM COc1cccc(N=Nc2c(N)[n-]n(C(=O)c3ccc(Cl)cc3)c2=NC(=O)c2ccc(Cl)cc2)c1 ZINC000103543528 555439625 /nfs/dbraw/zinc/43/96/25/555439625.db2.gz ZFVZYKYYUYCHQJ-PUZRTWEDSA-N -1 0 509.353 4.647 50 30 KJEARM Cc1cc(Br)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c(Br)c1 ZINC000103618551 1066470891 /nfs/dbraw/zinc/47/08/91/1066470891.db2.gz OIXLSQKCNFGEBH-UHFFFAOYSA-N -1 0 534.233 4.873 50 30 KJEARM COc1ccc(N2CCN(Cc3c4c(c(C)cc3[O-])C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)O4)CC2)cc1 ZINC000103895911 571368796 /nfs/dbraw/zinc/36/87/96/571368796.db2.gz VKVVSXODIFMGGD-MYYYXRDXSA-N -1 0 546.620 4.673 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(OCC)c(OC)c2)nc1C ZINC000103928925 571369985 /nfs/dbraw/zinc/36/99/85/571369985.db2.gz GHFSVRLUPFHWMD-ZHHPLPSFSA-N -1 0 566.632 4.979 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(OCC)c(OC)c2)nc1C ZINC000103928930 571369945 /nfs/dbraw/zinc/36/99/45/571369945.db2.gz GHFSVRLUPFHWMD-AYWGPLOBSA-N -1 0 566.632 4.979 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(F)cc2)nc1C ZINC000103928977 571370080 /nfs/dbraw/zinc/37/00/80/571370080.db2.gz ALIMDAWKCNLQQG-YDJIHCHBSA-N -1 0 510.543 4.711 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000103928982 571370172 /nfs/dbraw/zinc/37/01/72/571370172.db2.gz ALIMDAWKCNLQQG-NHFXJNLRSA-N -1 0 510.543 4.711 50 30 KJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000104100117 571373813 /nfs/dbraw/zinc/37/38/13/571373813.db2.gz SKSMRXPMDJQJBX-JBCNATCCSA-N -1 0 509.312 4.992 50 30 KJEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000104100120 571373835 /nfs/dbraw/zinc/37/38/35/571373835.db2.gz SKSMRXPMDJQJBX-MRJHHRETSA-N -1 0 509.312 4.992 50 30 KJEARM O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/[O-] ZINC000104168850 571375920 /nfs/dbraw/zinc/37/59/20/571375920.db2.gz AGJXXQNFXFUWPF-LGUFXXKBSA-N -1 0 517.332 4.889 50 30 KJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccc(Br)c1 ZINC000104192391 571376392 /nfs/dbraw/zinc/37/63/92/571376392.db2.gz ABLINDFOFIEBSR-MOBKVPTQSA-N -1 0 502.405 4.860 50 30 KJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccc(Br)c1 ZINC000104192398 571376449 /nfs/dbraw/zinc/37/64/49/571376449.db2.gz ABLINDFOFIEBSR-HOGKFDNTSA-N -1 0 502.405 4.860 50 30 KJEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccc3c(c2Br)OCO3)c([N+](=O)[O-])c1 ZINC000107121030 1066406102 /nfs/dbraw/zinc/40/61/02/1066406102.db2.gz RVEGBOFQIYZZHC-FOKLQQMPSA-N -1 0 518.345 4.946 50 30 KJEARM C=C(C)COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC ZINC000108447775 571423921 /nfs/dbraw/zinc/42/39/21/571423921.db2.gz GURRMZGELQQUSQ-INIZCTEOSA-N -1 0 532.501 4.687 50 30 biogenic KJEARM C=C(C)COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC ZINC000108447778 571423868 /nfs/dbraw/zinc/42/38/68/571423868.db2.gz GURRMZGELQQUSQ-MRXNPFEDSA-N -1 0 532.501 4.687 50 30 biogenic KJEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)cc1 ZINC000108448222 571424137 /nfs/dbraw/zinc/42/41/37/571424137.db2.gz LOBYOIOQWCHLJH-GOSISDBHSA-N -1 0 534.517 4.638 50 30 biogenic KJEARM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(=O)cc([O-])c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)cc1 ZINC000108448225 571424006 /nfs/dbraw/zinc/42/40/06/571424006.db2.gz LOBYOIOQWCHLJH-SFHVURJKSA-N -1 0 534.517 4.638 50 30 biogenic KJEARM C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108449800 571425049 /nfs/dbraw/zinc/42/50/49/571425049.db2.gz QGECHAFXHRIAAV-INIZCTEOSA-N -1 0 532.501 4.687 50 30 biogenic KJEARM C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108449801 571425008 /nfs/dbraw/zinc/42/50/08/571425008.db2.gz QGECHAFXHRIAAV-MRXNPFEDSA-N -1 0 532.501 4.687 50 30 biogenic KJEARM C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000108450874 571425451 /nfs/dbraw/zinc/42/54/51/571425451.db2.gz JUWMHFHTVSCACN-INIZCTEOSA-N -1 0 532.501 4.687 50 30 biogenic KJEARM C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000108450878 571425528 /nfs/dbraw/zinc/42/55/28/571425528.db2.gz JUWMHFHTVSCACN-MRXNPFEDSA-N -1 0 532.501 4.687 50 30 biogenic KJEARM N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C1=O)C[C@H](c1ccccc1)CC2 ZINC000113560851 571440006 /nfs/dbraw/zinc/44/00/06/571440006.db2.gz XGMANKCLDONPEV-FGBOUDTFSA-N -1 0 557.653 4.896 50 30 KJEARM N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C1=O)C[C@@H](c1ccccc1)CC2 ZINC000113560855 571440037 /nfs/dbraw/zinc/44/00/37/571440037.db2.gz XGMANKCLDONPEV-HFHNETEASA-N -1 0 557.653 4.896 50 30 KJEARM N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C1=O)C[C@H](c1ccccc1)CC2 ZINC000113560857 571440100 /nfs/dbraw/zinc/44/01/00/571440100.db2.gz XGMANKCLDONPEV-XASRWPKSSA-N -1 0 557.653 4.896 50 30 KJEARM N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3cccc(NC(=O)C=CC(=O)[O-])c3)C1=O)C[C@@H](c1ccccc1)CC2 ZINC000113560860 571440017 /nfs/dbraw/zinc/44/00/17/571440017.db2.gz XGMANKCLDONPEV-MQOXSENXSA-N -1 0 557.653 4.896 50 30 KJEARM N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C1=O)-c1ccccc1CC2 ZINC000113563818 571440625 /nfs/dbraw/zinc/44/06/25/571440625.db2.gz SNGFONLXENMJIA-NRFANRHFSA-N -1 0 531.615 4.613 50 30 KJEARM N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C1=O)-c1ccccc1CC2 ZINC000113563821 571440633 /nfs/dbraw/zinc/44/06/33/571440633.db2.gz SNGFONLXENMJIA-OAQYLSRUSA-N -1 0 531.615 4.613 50 30 KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5ccccc5)C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918764 571445098 /nfs/dbraw/zinc/44/50/98/571445098.db2.gz RSSUHIZNGFAGKJ-RTVLLHBVSA-N -1 0 520.670 4.661 50 30 biogenic KJEARM O=C1N/C(=N/N=C/c2cc(I)cc(I)c2[O-])S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000150350263 571461751 /nfs/dbraw/zinc/46/17/51/571461751.db2.gz DNCMNILSPPKQFD-LNZADJRVSA-N -1 0 699.062 4.866 50 30 KJEARM C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccccc3OC)c2)c1 ZINC000150438643 571497041 /nfs/dbraw/zinc/49/70/41/571497041.db2.gz FSXNCLUMMDFWGU-UHFFFAOYSA-N -1 0 692.816 4.975 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000150445292 571500393 /nfs/dbraw/zinc/50/03/93/571500393.db2.gz JLANNUUGLQQTMB-YDJIHCHBSA-N -1 0 631.457 4.502 50 30 KJEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000150445297 571500390 /nfs/dbraw/zinc/50/03/90/571500390.db2.gz JLANNUUGLQQTMB-NHFXJNLRSA-N -1 0 631.457 4.502 50 30 KJEARM O=C1C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000150447173 571501333 /nfs/dbraw/zinc/50/13/33/571501333.db2.gz RPPUOQSYRQXXOX-YDJIHCHBSA-N -1 0 616.427 4.866 50 30 KJEARM O=C1C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000150447182 571501319 /nfs/dbraw/zinc/50/13/19/571501319.db2.gz RPPUOQSYRQXXOX-NHFXJNLRSA-N -1 0 616.427 4.866 50 30 KJEARM CSc1nc(C2CC2)cc(C(=O)[N-]S(=O)(=O)c2ccc(CCNC(=O)c3cc(C4CC4)nc(SC)c3C#N)cc2)c1C#N ZINC000150451724 571503021 /nfs/dbraw/zinc/50/30/21/571503021.db2.gz BQVNYTPRSNASRP-UHFFFAOYSA-N -1 0 632.793 4.510 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000150463621 571507210 /nfs/dbraw/zinc/50/72/10/571507210.db2.gz PNIFNQMTGQKNTQ-JBCNATCCSA-N -1 0 643.468 4.669 50 30 KJEARM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000150463624 571507366 /nfs/dbraw/zinc/50/73/66/571507366.db2.gz PNIFNQMTGQKNTQ-MRJHHRETSA-N -1 0 643.468 4.669 50 30 KJEARM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Cl)c(OCC(=O)[O-])c(Cl)c4)c(=O)n32)cc1OCC ZINC000150509671 571519601 /nfs/dbraw/zinc/51/96/01/571519601.db2.gz DJCMHLZMQZTVLU-VZFFITARSA-N -1 0 647.533 4.532 50 30 KJEARM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(Cl)c(OCC(=O)[O-])c(Cl)c4)c(=O)n32)cc1OCC ZINC000150509674 571519835 /nfs/dbraw/zinc/51/98/35/571519835.db2.gz DJCMHLZMQZTVLU-WCDDXEHASA-N -1 0 647.533 4.532 50 30 KJEARM CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000169688512 571558496 /nfs/dbraw/zinc/55/84/96/571558496.db2.gz VWSCDOWIYZDYOF-LAVPKYONSA-N -1 0 554.621 4.844 50 30 KJEARM O=C(C=C([O-])c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000198714821 571568737 /nfs/dbraw/zinc/56/87/37/571568737.db2.gz QDXIDUIGRGOYHU-UHFFFAOYSA-N -1 0 506.436 4.704 50 30 KJEARM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000198718808 571568643 /nfs/dbraw/zinc/56/86/43/571568643.db2.gz AQCKVARJUSVGGB-SQHAQQRYSA-N -1 0 519.469 4.538 50 30 KJEARM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 ZINC000198718826 571568708 /nfs/dbraw/zinc/56/87/08/571568708.db2.gz AQCKVARJUSVGGB-IGKIAQTJSA-N -1 0 519.469 4.538 50 30 KJEARM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000198718843 571568726 /nfs/dbraw/zinc/56/87/26/571568726.db2.gz AQCKVARJUSVGGB-SHQCIBLASA-N -1 0 519.469 4.538 50 30 KJEARM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(=C([O-])c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 ZINC000198718864 571568660 /nfs/dbraw/zinc/56/86/60/571568660.db2.gz AQCKVARJUSVGGB-RPLLCQBOSA-N -1 0 519.469 4.538 50 30 KJEARM C=C(C)COc1cccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)c1 ZINC000217681688 1066506083 /nfs/dbraw/zinc/50/60/83/1066506083.db2.gz JOYNAVAKIJNZCV-DEOSSOPVSA-N -1 0 570.642 4.828 50 30 KJEARM C=C(C)COc1cccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)c1 ZINC000217681777 1066506308 /nfs/dbraw/zinc/50/63/08/1066506308.db2.gz JOYNAVAKIJNZCV-XMMPIXPASA-N -1 0 570.642 4.828 50 30 KJEARM C=C(C)COc1cccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)c1 ZINC000217847465 1066506729 /nfs/dbraw/zinc/50/67/29/1066506729.db2.gz SDFLIRPICAHGSX-QHCPKHFHSA-N -1 0 557.599 4.913 50 30 KJEARM C=C(C)COc1cccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)c1 ZINC000217847557 1066506785 /nfs/dbraw/zinc/50/67/85/1066506785.db2.gz SDFLIRPICAHGSX-HSZRJFAPSA-N -1 0 557.599 4.913 50 30 KJEARM COC(=O)C[C@H](c1ccc2ncccc2c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc3ncccc3c2)C(=O)C1=O ZINC000217942392 1066506892 /nfs/dbraw/zinc/50/68/92/1066506892.db2.gz GRYWMKXQVGPOQK-FGZHOGPDSA-N -1 0 566.566 4.553 50 30 KJEARM COC(=O)C[C@@H](c1ccc2ncccc2c1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2ccc3ncccc3c2)=C([O-])C1=O ZINC000217942600 1066506912 /nfs/dbraw/zinc/50/69/12/1066506912.db2.gz GRYWMKXQVGPOQK-VXKWHMMOSA-N -1 0 566.566 4.553 50 30 KJEARM COC(=O)C[C@H](c1ccnc2ccccc21)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccnc3ccccc32)C(=O)C1=O ZINC000217955627 571602792 /nfs/dbraw/zinc/60/27/92/571602792.db2.gz UMPQYZBNWXZNRS-SZPZYZBQSA-N -1 0 566.566 4.553 50 30 KJEARM COC(=O)C[C@H](c1ccnc2ccccc21)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccnc3ccccc32)C(=O)C1=O ZINC000217955710 571602743 /nfs/dbraw/zinc/60/27/43/571602743.db2.gz UMPQYZBNWXZNRS-FGZHOGPDSA-N -1 0 566.566 4.553 50 30 KJEARM COC(=O)C[C@@H](c1ccnc2ccccc21)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2ccnc3ccccc32)=C([O-])C1=O ZINC000217955786 571602756 /nfs/dbraw/zinc/60/27/56/571602756.db2.gz UMPQYZBNWXZNRS-VXKWHMMOSA-N -1 0 566.566 4.553 50 30 KJEARM COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217970211 571602737 /nfs/dbraw/zinc/60/27/37/571602737.db2.gz PFBRJLNJVXNHAQ-HSZRJFAPSA-N -1 0 516.546 4.863 50 30 KJEARM COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217970293 571602758 /nfs/dbraw/zinc/60/27/58/571602758.db2.gz 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CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)[O-])[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253488117 572291326 /nfs/dbraw/zinc/29/13/26/572291326.db2.gz XILLHXCTVDJURI-YZBALQFBSA-N -1 0 595.693 4.738 50 30 KJEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253498884 572292983 /nfs/dbraw/zinc/29/29/83/572292983.db2.gz ANJVUOUTSWDMRC-GSNGAPRZSA-N -1 0 506.643 4.791 50 30 KJEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253498885 572292964 /nfs/dbraw/zinc/29/29/64/572292964.db2.gz ANJVUOUTSWDMRC-YGVNXHBQSA-N -1 0 506.643 4.791 50 30 KJEARM CC[C@H](C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499245 572293382 /nfs/dbraw/zinc/29/33/82/572293382.db2.gz DLEAMLICSMSRRZ-NXUPNFRBSA-N -1 0 501.664 4.826 50 30 KJEARM CC[C@H](C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499249 572293342 /nfs/dbraw/zinc/29/33/42/572293342.db2.gz DLEAMLICSMSRRZ-XTKNTNJGSA-N -1 0 501.664 4.826 50 30 KJEARM CSCC[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499434 572293477 /nfs/dbraw/zinc/29/34/77/572293477.db2.gz HDTPISZMYXBJDM-AOBJTQGKSA-N -1 0 519.704 4.533 50 30 KJEARM CSCC[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499435 572293498 /nfs/dbraw/zinc/29/34/98/572293498.db2.gz HDTPISZMYXBJDM-UNKLSCTFSA-N -1 0 519.704 4.533 50 30 KJEARM CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499641 572293746 /nfs/dbraw/zinc/29/37/46/572293746.db2.gz LTTOESVXABLSII-QQTPRFGCSA-N -1 0 501.664 4.826 50 30 KJEARM CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499642 572293741 /nfs/dbraw/zinc/29/37/41/572293741.db2.gz LTTOESVXABLSII-ZMCLIAIYSA-N -1 0 501.664 4.826 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)[O-])c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253499900 572293909 /nfs/dbraw/zinc/29/39/09/572293909.db2.gz QYBSXKYHQWICLF-GCQNPBIGSA-N -1 0 518.654 4.628 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253499901 572293894 /nfs/dbraw/zinc/29/38/94/572293894.db2.gz QYBSXKYHQWICLF-LHJGNSBHSA-N -1 0 518.654 4.628 50 30 KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5ccccc5)C(=O)[O-])C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253499936 572293856 /nfs/dbraw/zinc/29/38/56/572293856.db2.gz RSSUHIZNGFAGKJ-SNYNMBLXSA-N -1 0 520.670 4.661 50 30 KJEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5ccccc5)C(=O)[O-])C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499937 572293936 /nfs/dbraw/zinc/29/39/36/572293936.db2.gz 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CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)[O-])c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253501759 572294922 /nfs/dbraw/zinc/29/49/22/572294922.db2.gz QDBYXULVNKQPIL-BQADJWNFSA-N -1 0 536.669 4.584 50 30 KJEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)[O-])c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253501761 572295015 /nfs/dbraw/zinc/29/50/15/572295015.db2.gz QDBYXULVNKQPIL-GXDVGPPESA-N -1 0 536.669 4.584 50 30 KJEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253501764 572294997 /nfs/dbraw/zinc/29/49/97/572294997.db2.gz QDBYXULVNKQPIL-OTPFHQPDSA-N -1 0 536.669 4.584 50 30 KJEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253501767 572294903 /nfs/dbraw/zinc/29/49/03/572294903.db2.gz QDBYXULVNKQPIL-SNGONWKZSA-N -1 0 536.669 4.584 50 30 KJEARM CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253501959 572295181 /nfs/dbraw/zinc/29/51/81/572295181.db2.gz QUDYJUDXMKCRBJ-ADBHISDKSA-N -1 0 571.759 4.791 50 30 KJEARM CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253501964 572295145 /nfs/dbraw/zinc/29/51/45/572295145.db2.gz QUDYJUDXMKCRBJ-JGUHFRLXSA-N -1 0 571.759 4.791 50 30 KJEARM CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253501966 572295165 /nfs/dbraw/zinc/29/51/65/572295165.db2.gz QUDYJUDXMKCRBJ-NDOFJEKKSA-N -1 0 571.759 4.791 50 30 KJEARM CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253501969 572295167 /nfs/dbraw/zinc/29/51/67/572295167.db2.gz QUDYJUDXMKCRBJ-NWVBPRIISA-N -1 0 571.759 4.791 50 30 KJEARM C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000253503157 572295845 /nfs/dbraw/zinc/29/58/45/572295845.db2.gz IDSULYHNJGZXKY-QGGXSMSKSA-N -1 0 706.877 4.631 50 30 KJEARM C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000253503162 572295855 /nfs/dbraw/zinc/29/58/55/572295855.db2.gz IDSULYHNJGZXKY-WFVWASAHSA-N -1 0 706.877 4.631 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253503222 572295905 /nfs/dbraw/zinc/29/59/05/572295905.db2.gz KGCTXKCLVFUXGT-FSZGAZNUSA-N -1 0 630.786 4.937 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253503226 572295899 /nfs/dbraw/zinc/29/58/99/572295899.db2.gz KGCTXKCLVFUXGT-OPWNFDKISA-N -1 0 630.786 4.937 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253503229 572295913 /nfs/dbraw/zinc/29/59/13/572295913.db2.gz KGCTXKCLVFUXGT-RRLDHWQSSA-N -1 0 630.786 4.937 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253503230 572295919 /nfs/dbraw/zinc/29/59/19/572295919.db2.gz KGCTXKCLVFUXGT-TVOXFQRTSA-N -1 0 630.786 4.937 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253503533 572296001 /nfs/dbraw/zinc/29/60/01/572296001.db2.gz QMTROCXDTJEAQE-CZILMYQDSA-N -1 0 550.696 4.830 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253503534 572296076 /nfs/dbraw/zinc/29/60/76/572296076.db2.gz QMTROCXDTJEAQE-DICGNRNJSA-N -1 0 550.696 4.830 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253503538 572296022 /nfs/dbraw/zinc/29/60/22/572296022.db2.gz QMTROCXDTJEAQE-HIFZFIGXSA-N -1 0 550.696 4.830 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253503541 572296024 /nfs/dbraw/zinc/29/60/24/572296024.db2.gz QMTROCXDTJEAQE-PMYRFQEGSA-N -1 0 550.696 4.830 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253504222 572296440 /nfs/dbraw/zinc/29/64/40/572296440.db2.gz BGBWJCDYVIPQIF-FSBBDULESA-N -1 0 571.718 4.980 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253504227 572296436 /nfs/dbraw/zinc/29/64/36/572296436.db2.gz BGBWJCDYVIPQIF-QREYCKTLSA-N -1 0 571.718 4.980 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253504231 572296479 /nfs/dbraw/zinc/29/64/79/572296479.db2.gz BGBWJCDYVIPQIF-ZRWYTJAISA-N -1 0 571.718 4.980 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253504247 572296473 /nfs/dbraw/zinc/29/64/73/572296473.db2.gz BGBWJCDYVIPQIF-ZSBZJWNPSA-N -1 0 571.718 4.980 50 30 KJEARM COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)c2c1 ZINC000253505039 572296866 /nfs/dbraw/zinc/29/68/66/572296866.db2.gz HPRGABOKAJZYKL-GOWKYKHOSA-N -1 0 662.780 4.689 50 30 KJEARM COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43C)c2c1 ZINC000253505041 572296826 /nfs/dbraw/zinc/29/68/26/572296826.db2.gz HPRGABOKAJZYKL-IZAOUDRISA-N -1 0 662.780 4.689 50 30 KJEARM COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)c2c1 ZINC000253505043 572296848 /nfs/dbraw/zinc/29/68/48/572296848.db2.gz HPRGABOKAJZYKL-RHBCYODLSA-N -1 0 662.780 4.689 50 30 KJEARM COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)c2c1 ZINC000253505044 572296833 /nfs/dbraw/zinc/29/68/33/572296833.db2.gz HPRGABOKAJZYKL-SBMJJMHESA-N -1 0 662.780 4.689 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])[C@@H]2CCOC(C)(C)C2)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253505204 572296972 /nfs/dbraw/zinc/29/69/72/572296972.db2.gz IMGXNHDLBBMAQV-ALUCEQMBSA-N -1 0 671.828 4.877 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])[C@@H]2CCOC(C)(C)C2)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253505208 572296917 /nfs/dbraw/zinc/29/69/17/572296917.db2.gz IMGXNHDLBBMAQV-FJHMGASUSA-N -1 0 671.828 4.877 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])[C@@H]2CCOC(C)(C)C2)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253505209 572296922 /nfs/dbraw/zinc/29/69/22/572296922.db2.gz IMGXNHDLBBMAQV-JIWASXIGSA-N -1 0 671.828 4.877 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])[C@@H]2CCOC(C)(C)C2)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253505212 572296927 /nfs/dbraw/zinc/29/69/27/572296927.db2.gz IMGXNHDLBBMAQV-SCUOKPEJSA-N -1 0 671.828 4.877 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253505368 572296985 /nfs/dbraw/zinc/29/69/85/572296985.db2.gz JVRXIUGBWIADGU-LHJJFSGBSA-N -1 0 635.754 4.525 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253505374 572297004 /nfs/dbraw/zinc/29/70/04/572297004.db2.gz JVRXIUGBWIADGU-MDOBVQJISA-N -1 0 635.754 4.525 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253505377 572297014 /nfs/dbraw/zinc/29/70/14/572297014.db2.gz JVRXIUGBWIADGU-RUCRRHEBSA-N -1 0 635.754 4.525 50 30 KJEARM CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253505380 572297036 /nfs/dbraw/zinc/29/70/36/572297036.db2.gz JVRXIUGBWIADGU-UKZGZESZSA-N -1 0 635.754 4.525 50 30 KJEARM COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253506946 572297631 /nfs/dbraw/zinc/29/76/31/572297631.db2.gz ZIMARCRHCBMDKZ-HETYYDJMSA-N -1 0 610.704 4.725 50 30 KJEARM COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253506948 572297646 /nfs/dbraw/zinc/29/76/46/572297646.db2.gz ZIMARCRHCBMDKZ-MSFKFTBPSA-N -1 0 610.704 4.725 50 30 KJEARM COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253506952 572297619 /nfs/dbraw/zinc/29/76/19/572297619.db2.gz ZIMARCRHCBMDKZ-PFMZHWSKSA-N -1 0 610.704 4.725 50 30 KJEARM COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253506956 572297649 /nfs/dbraw/zinc/29/76/49/572297649.db2.gz ZIMARCRHCBMDKZ-ZTACSUPTSA-N -1 0 610.704 4.725 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](Cc5ccccc5)C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253522763 572297725 /nfs/dbraw/zinc/29/77/25/572297725.db2.gz QOXQKEFDMRHFRC-ABYFGUBLSA-N -1 0 631.814 4.639 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](Cc5ccccc5)C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253522764 572297712 /nfs/dbraw/zinc/29/77/12/572297712.db2.gz QOXQKEFDMRHFRC-SCPMAKADSA-N -1 0 631.814 4.639 50 30 KJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](CC(=O)[O-])c1ccccc1 ZINC000253522773 572297787 /nfs/dbraw/zinc/29/77/87/572297787.db2.gz QYFJLFPMQBZNPI-MTDNDLCJSA-N -1 0 607.744 4.517 50 30 KJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](CC(=O)[O-])c1ccccc1 ZINC000253522774 572297838 /nfs/dbraw/zinc/29/78/38/572297838.db2.gz QYFJLFPMQBZNPI-ZUNAIJHDSA-N -1 0 607.744 4.517 50 30 KJEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533128 195477008 /nfs/dbraw/zinc/47/70/08/195477008.db2.gz BFCOXYSQFYFQOO-QSDDMECUSA-N -1 0 506.643 4.863 50 30 KJEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533129 195477004 /nfs/dbraw/zinc/47/70/04/195477004.db2.gz BFCOXYSQFYFQOO-SIYOOCKDSA-N -1 0 506.643 4.863 50 30 KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533130 572299212 /nfs/dbraw/zinc/29/92/12/572299212.db2.gz BFCOXYSQFYFQOO-VIORQXQQSA-N -1 0 506.643 4.863 50 30 KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)[O-])cc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533131 195477075 /nfs/dbraw/zinc/47/70/75/195477075.db2.gz BFCOXYSQFYFQOO-WUDNVTLISA-N -1 0 506.643 4.863 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6cc(O)ccc56)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533194 572299305 /nfs/dbraw/zinc/29/93/05/572299305.db2.gz CLJHTAZTBIYJPD-LLIBXTFBSA-N -1 0 587.717 4.685 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533196 195477193 /nfs/dbraw/zinc/47/71/93/195477193.db2.gz CLJHTAZTBIYJPD-UMGKPQBISA-N -1 0 587.717 4.685 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533198 572299289 /nfs/dbraw/zinc/29/92/89/572299289.db2.gz CLJHTAZTBIYJPD-UQOMCECYSA-N -1 0 587.717 4.685 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6cc(O)ccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533202 572299333 /nfs/dbraw/zinc/29/93/33/572299333.db2.gz CLJHTAZTBIYJPD-YDPOGKCHSA-N -1 0 587.717 4.685 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533412 572299448 /nfs/dbraw/zinc/29/94/48/572299448.db2.gz KGCTXKCLVFUXGT-BPUMJIRSSA-N -1 0 630.786 4.937 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253533415 572299404 /nfs/dbraw/zinc/29/94/04/572299404.db2.gz KGCTXKCLVFUXGT-LNXIQONRSA-N -1 0 630.786 4.937 50 30 KJEARM 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C[C@]12CC[C@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@@H](CC(=O)[O-])[C@@H]5CCOC(C)(C)C5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253533573 572299466 /nfs/dbraw/zinc/29/94/66/572299466.db2.gz NPOPXVKWJITPDM-OMHJTFQBSA-N -1 0 544.733 4.847 50 30 KJEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@@H](CC(=O)[O-])[C@@H]5CCOC(C)(C)C5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253533576 572299406 /nfs/dbraw/zinc/29/94/06/572299406.db2.gz NPOPXVKWJITPDM-PYHJJPIOSA-N -1 0 544.733 4.847 50 30 KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC5CCC(C(=O)[O-])CC5)C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533585 572299445 /nfs/dbraw/zinc/29/94/45/572299445.db2.gz NTTXCEDJMLRTGI-HOYQZOMESA-N -1 0 512.691 4.856 50 30 KJEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC5CCC(C(=O)[O-])CC5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533587 572299464 /nfs/dbraw/zinc/29/94/64/572299464.db2.gz NTTXCEDJMLRTGI-IZGAUZPQSA-N -1 0 512.691 4.856 50 30 KJEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC5CCC(C(=O)[O-])CC5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533590 572299442 /nfs/dbraw/zinc/29/94/42/572299442.db2.gz NTTXCEDJMLRTGI-JROCWALOSA-N -1 0 512.691 4.856 50 30 KJEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC5CCC(C(=O)[O-])CC5)C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533592 572299438 /nfs/dbraw/zinc/29/94/38/572299438.db2.gz NTTXCEDJMLRTGI-NXOXOZAHSA-N -1 0 512.691 4.856 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)[O-])[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533688 572299569 /nfs/dbraw/zinc/29/95/69/572299569.db2.gz QDZHOVYHXGERTQ-IGTBQFEBSA-N -1 0 568.755 4.851 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)[O-])[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533689 195478321 /nfs/dbraw/zinc/47/83/21/195478321.db2.gz QDZHOVYHXGERTQ-IINAQWEJSA-N -1 0 568.755 4.851 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)[O-])[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533692 572299509 /nfs/dbraw/zinc/29/95/09/572299509.db2.gz QDZHOVYHXGERTQ-OSJIWZOOSA-N -1 0 568.755 4.851 50 30 KJEARM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(=O)[O-])[C@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533697 572299558 /nfs/dbraw/zinc/29/95/58/572299558.db2.gz QDZHOVYHXGERTQ-ZIDXYAECSA-N -1 0 568.755 4.851 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253533734 572299572 /nfs/dbraw/zinc/29/95/72/572299572.db2.gz QMTROCXDTJEAQE-NYCATIIPSA-N -1 0 550.696 4.830 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253533736 195478556 /nfs/dbraw/zinc/47/85/56/195478556.db2.gz QMTROCXDTJEAQE-SANHCFDGSA-N -1 0 550.696 4.830 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533737 572299511 /nfs/dbraw/zinc/29/95/11/572299511.db2.gz QMTROCXDTJEAQE-VRUZJZQDSA-N -1 0 550.696 4.830 50 30 KJEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533740 572299570 /nfs/dbraw/zinc/29/95/70/572299570.db2.gz QMTROCXDTJEAQE-YXHUXNHLSA-N -1 0 550.696 4.830 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](Cc5ccccc5)C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533750 572299555 /nfs/dbraw/zinc/29/95/55/572299555.db2.gz QOXQKEFDMRHFRC-ACTBAYOXSA-N -1 0 631.814 4.639 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](Cc5ccccc5)C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533756 572299537 /nfs/dbraw/zinc/29/95/37/572299537.db2.gz QOXQKEFDMRHFRC-DSUXLHPJSA-N -1 0 631.814 4.639 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](Cc5ccccc5)C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533759 572299650 /nfs/dbraw/zinc/29/96/50/572299650.db2.gz QOXQKEFDMRHFRC-ICQQRILXSA-N -1 0 631.814 4.639 50 30 KJEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](Cc5ccccc5)C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533760 572299647 /nfs/dbraw/zinc/29/96/47/572299647.db2.gz QOXQKEFDMRHFRC-SDMAZRRPSA-N -1 0 631.814 4.639 50 30 KJEARM CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533763 195478599 /nfs/dbraw/zinc/47/85/99/195478599.db2.gz QUDYJUDXMKCRBJ-HGTDOBSBSA-N -1 0 571.759 4.791 50 30 KJEARM CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533766 572299645 /nfs/dbraw/zinc/29/96/45/572299645.db2.gz QUDYJUDXMKCRBJ-MUHHFPJRSA-N -1 0 571.759 4.791 50 30 KJEARM 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