smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OCc1ccc(C)cc1 ZINC000000661276 551516236 /nfs/dbraw/zinc/51/62/36/551516236.db2.gz SMZARLAZBDNILS-ZDLGFXPLSA-N -1 3 522.364 4.294 50 10 KICAHM COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cc(Br)ccc2[O-])cc(OC)c1OC ZINC000000668868 551518480 /nfs/dbraw/zinc/51/84/80/551518480.db2.gz FLHJHYBFOXZISQ-QFIPXVFZSA-N -1 3 528.359 4.092 50 10 KICAHM COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2[O-])cc(OC)c1OC ZINC000000668870 551518462 /nfs/dbraw/zinc/51/84/62/551518462.db2.gz FLHJHYBFOXZISQ-JOCHJYFZSA-N -1 3 528.359 4.092 50 10 KICAHM COc1cc(/C=C2\SC(N(C(C)=O)c3ccc(C)cc3)=NC2=O)cc(I)c1[O-] ZINC000000679309 551523480 /nfs/dbraw/zinc/52/34/80/551523480.db2.gz FPHOPWDDRPWABN-YVLHZVERSA-N -1 3 508.337 4.337 50 10 KICAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001011320 551596714 /nfs/dbraw/zinc/59/67/14/551596714.db2.gz PIXWZLKNRMEPFW-NXVVXOECSA-N -1 3 559.250 4.390 50 10 KICAHM O=C([N-]N1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S)c1cccnc1 ZINC000001242698 551630929 /nfs/dbraw/zinc/63/09/29/551630929.db2.gz ASPVOXNFJWREFL-VXPUYCOJSA-N -1 3 506.996 4.198 50 10 KICAHM O=C([N-]N1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S)c1ccncc1 ZINC000001242700 551630877 /nfs/dbraw/zinc/63/08/77/551630877.db2.gz JRRYHMCRVYCGJO-VXPUYCOJSA-N -1 3 506.996 4.198 50 10 KICAHM CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(I)c2[O-])N3)C1 ZINC000001246556 551631733 /nfs/dbraw/zinc/63/17/33/551631733.db2.gz RJASEQDTFXFBAS-CQSZACIVSA-N -1 3 520.190 4.238 50 10 KICAHM CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(I)c2[O-])N3)C1 ZINC000001246558 551631744 /nfs/dbraw/zinc/63/17/44/551631744.db2.gz RJASEQDTFXFBAS-AWEZNQCLSA-N -1 3 520.190 4.238 50 10 KICAHM COc1cc(Br)c(Br)c([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1[O-] ZINC000001250478 551632522 /nfs/dbraw/zinc/63/25/22/551632522.db2.gz XOPSHRVEBZDZOT-OAHLLOKOSA-N -1 3 503.216 4.404 50 10 KICAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc(OC)c1OC ZINC000001269288 551634395 /nfs/dbraw/zinc/63/43/95/551634395.db2.gz NGQOWFBOYQKQRE-YBEGLDIGSA-N -1 3 509.403 4.021 50 10 KICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000001315986 551640607 /nfs/dbraw/zinc/64/06/07/551640607.db2.gz LJXNRCKOTYLNFS-QPPCPWFDSA-N -1 3 509.518 4.166 50 10 KICAHM O=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1c([O-])ccc2ccccc21)c1ccncc1 ZINC000002747267 552174517 /nfs/dbraw/zinc/17/45/17/552174517.db2.gz XKPNUPLGUBPPMI-QFIPXVFZSA-N -1 3 536.329 4.457 50 10 KICAHM O=C(NN1C(=O)c2cc(I)ccc2N[C@H]1c1c([O-])ccc2ccccc21)c1ccncc1 ZINC000002747268 552174513 /nfs/dbraw/zinc/17/45/13/552174513.db2.gz XKPNUPLGUBPPMI-JOCHJYFZSA-N -1 3 536.329 4.457 50 10 KICAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000002959889 552233501 /nfs/dbraw/zinc/23/35/01/552233501.db2.gz WNZSTZVIDAYJGH-DSITVLBTSA-N -1 3 563.452 4.174 50 10 KICAHM Cc1cc(C(=O)COC(=O)C[N-]S(=O)(=O)C=Cc2ccccc2)c(C)n1-c1ccc(Br)cc1 ZINC000003298779 552344909 /nfs/dbraw/zinc/34/49/09/552344909.db2.gz DTEHDPQHHAMTCV-OUKQBFOZSA-N -1 3 531.428 4.173 50 10 KICAHM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c([O-])c2c1 ZINC000006181015 552561321 /nfs/dbraw/zinc/56/13/21/552561321.db2.gz QVCCLUZYSAEFMW-UHFFFAOYSA-N -1 3 560.676 4.023 50 10 KICAHM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008425664 553016297 /nfs/dbraw/zinc/01/62/97/553016297.db2.gz VSEWLBDMCFSVPO-VWLOTQADSA-N -1 3 562.051 4.074 50 10 KICAHM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008425665 553016282 /nfs/dbraw/zinc/01/62/82/553016282.db2.gz VSEWLBDMCFSVPO-RUZDIDTESA-N -1 3 562.051 4.074 50 10 KICAHM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)cc(C)c2[O-])N3)C1 ZINC000008921701 553190056 /nfs/dbraw/zinc/19/00/56/553190056.db2.gz LBBPVYSKIKKNKQ-INIZCTEOSA-N -1 3 513.357 4.310 50 10 KICAHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000009009273 553199199 /nfs/dbraw/zinc/19/91/99/553199199.db2.gz LJXNRCKOTYLNFS-GFQWBHFJSA-N -1 3 509.518 4.166 50 10 KICAHM COc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(I)c1[O-] ZINC000009232599 553223858 /nfs/dbraw/zinc/22/38/58/553223858.db2.gz WYIPEBWPHKBIAL-MHWRWJLKSA-N -1 3 512.394 4.477 50 10 KICAHM CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000009350754 553245332 /nfs/dbraw/zinc/24/53/32/553245332.db2.gz VCSOTDHJBQNBCX-HAVVHWLPSA-N -1 3 508.644 4.464 50 10 KICAHM O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000009487672 553272916 /nfs/dbraw/zinc/27/29/16/553272916.db2.gz RGTNXIYIQXCACV-HXFQDRMMSA-N -1 3 515.953 4.043 50 10 KICAHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000009487673 553272913 /nfs/dbraw/zinc/27/29/13/553272913.db2.gz RGTNXIYIQXCACV-TVQWTUMOSA-N -1 3 515.953 4.043 50 10 KICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(OC)cc12 ZINC000009972257 553323056 /nfs/dbraw/zinc/32/30/56/553323056.db2.gz NZXPVWLSLOPFPN-IWIPYMOSSA-N -1 3 503.584 4.158 50 10 KICAHM O=C([N-]c1cccc2c1C(=O)c1ccccc1C2=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000011617173 553339849 /nfs/dbraw/zinc/33/98/49/553339849.db2.gz CCPUKNRQXKIKHT-UHFFFAOYSA-N -1 3 502.438 4.398 50 10 KICAHM Cc1cc(C(=O)COC(=O)C[N-]S(=O)(=O)C=Cc2ccccc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000013101101 553447683 /nfs/dbraw/zinc/44/76/83/553447683.db2.gz UBQUARBUDBGAQA-OUKQBFOZSA-N -1 3 518.538 4.012 50 10 KICAHM COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3n[n-]c(-c4cccs4)n3)c2C)c1 ZINC000013133976 553451875 /nfs/dbraw/zinc/45/18/75/553451875.db2.gz NQPDDLVBACIQAF-UHFFFAOYSA-N -1 3 510.597 4.489 50 10 KICAHM O=C1C2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000013748345 553487522 /nfs/dbraw/zinc/48/75/22/553487522.db2.gz SEKXHFOHRWWZLY-NJDAHSKKSA-N -1 3 510.300 4.114 50 10 KICAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000013748347 553487504 /nfs/dbraw/zinc/48/75/04/553487504.db2.gz SEKXHFOHRWWZLY-QHAWAJNXSA-N -1 3 510.300 4.114 50 10 KICAHM CCOc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc(I)c1[O-] ZINC000013880305 553493879 /nfs/dbraw/zinc/49/38/79/553493879.db2.gz YLVOHSFOTATTBF-OQLLNIDSSA-N -1 3 500.383 4.351 50 10 KICAHM COc1cc(/C=C2/SC(N(C(C)=O)c3ccc(C)cc3)=NC2=O)cc(I)c1[O-] ZINC000013915404 553495624 /nfs/dbraw/zinc/49/56/24/553495624.db2.gz FPHOPWDDRPWABN-LICLKQGHSA-N -1 3 508.337 4.337 50 10 KICAHM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)cc(C)c2[O-])N3)C1 ZINC000015947010 553545068 /nfs/dbraw/zinc/54/50/68/553545068.db2.gz LBBPVYSKIKKNKQ-MRXNPFEDSA-N -1 3 513.357 4.310 50 10 KICAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C ZINC000020546456 553670939 /nfs/dbraw/zinc/67/09/39/553670939.db2.gz MTYRNJBYRTZUPC-VWDBNSKXSA-N -1 3 509.562 4.007 50 10 KICAHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000020547030 553670900 /nfs/dbraw/zinc/67/09/00/553670900.db2.gz RGTNXIYIQXCACV-IMBSWCNGSA-N -1 3 515.953 4.043 50 10 KICAHM O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000020547032 553671009 /nfs/dbraw/zinc/67/10/09/553671009.db2.gz RGTNXIYIQXCACV-NLJXWPIHSA-N -1 3 515.953 4.043 50 10 KICAHM CCN1CCN(Cc2c([O-])ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020611599 553679473 /nfs/dbraw/zinc/67/94/73/553679473.db2.gz RCAZFRAZCTXMQB-UHFFFAOYSA-N -1 3 511.372 4.172 50 10 biogenic KICAHM O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000025719052 553813054 /nfs/dbraw/zinc/81/30/54/553813054.db2.gz BRKKNMRYSHEZTL-UHFFFAOYSA-N -1 3 515.351 4.232 50 10 KICAHM COc1cc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2[O-])cc(OC)c1OC ZINC000027532138 553831973 /nfs/dbraw/zinc/83/19/73/553831973.db2.gz SUKUKVSJHMQRQM-UHFFFAOYSA-N -1 3 512.360 4.301 50 10 KICAHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2cc(OC)ccc2OC)[C@]12C(=O)Nc1ccccc12 ZINC000034262427 553981249 /nfs/dbraw/zinc/98/12/49/553981249.db2.gz PCBLPBFRJXVKJK-KWYVSSJISA-N -1 3 524.573 4.275 50 10 biogenic KICAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(Cc4ccc(N(C)C)cc4)CC3)nc2)cc1Cl ZINC000034682164 553985637 /nfs/dbraw/zinc/98/56/37/553985637.db2.gz YKZSTNHJILXCNF-UHFFFAOYSA-N -1 3 500.068 4.232 50 10 KICAHM CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(-c3cccnc3)c([O-])c(CN(C)C)c21 ZINC000085392412 553678902 /nfs/dbraw/zinc/67/89/02/553678902.db2.gz MFTZETFOLWIEQS-UHFFFAOYSA-N -1 3 507.612 4.158 50 10 KICAHM CC1(C)O[C@@H]2O[C@H](Cc3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(OCc3ccccc3)[C@@H]2O1 ZINC000096581922 553756431 /nfs/dbraw/zinc/75/64/31/553756431.db2.gz BIVCHQIPWNAXLK-GSNXVLNOSA-N -1 3 516.546 4.268 50 10 KICAHM CC1(C)O[C@H]2[C@@H](O[C@H](Cc3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@@]2(C)OCc2ccccc2)O1 ZINC000096581924 553756384 /nfs/dbraw/zinc/75/63/84/553756384.db2.gz BIVCHQIPWNAXLK-JOPQPDRSSA-N -1 3 516.546 4.268 50 10 KICAHM O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000097956736 553841155 /nfs/dbraw/zinc/84/11/55/553841155.db2.gz YHCPPBZNPZUVIH-HXFQDRMMSA-N -1 3 560.404 4.152 50 10 KICAHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000097956737 553841091 /nfs/dbraw/zinc/84/10/91/553841091.db2.gz YHCPPBZNPZUVIH-TVQWTUMOSA-N -1 3 560.404 4.152 50 10 KICAHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(I)c1OCc1ccc(C)cc1 ZINC000097966251 553907768 /nfs/dbraw/zinc/90/77/68/553907768.db2.gz SMZARLAZBDNILS-VCHYOVAHSA-N -1 3 522.364 4.294 50 10 KICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(OC)cc12 ZINC000100206097 554248074 /nfs/dbraw/zinc/24/80/74/554248074.db2.gz NZXPVWLSLOPFPN-BUVRLJJBSA-N -1 3 503.584 4.158 50 10 KICAHM O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3O)C2=O)SC1=S)Nc1ccccc1[O-] ZINC000100297957 554289365 /nfs/dbraw/zinc/28/93/65/554289365.db2.gz XUNLAMNTWBFDMW-QURGRASLSA-N -1 3 616.768 4.168 50 10 KICAHM O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000101075999 554577516 /nfs/dbraw/zinc/57/75/16/554577516.db2.gz YHCPPBZNPZUVIH-NLJXWPIHSA-N -1 3 560.404 4.152 50 10 KICAHM O=C([O-])[C@@]1(Cc2c[nH]c3ccccc23)[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000101076000 554577453 /nfs/dbraw/zinc/57/74/53/554577453.db2.gz YHCPPBZNPZUVIH-IMBSWCNGSA-N -1 3 560.404 4.152 50 10 KICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101098778 554585448 /nfs/dbraw/zinc/58/54/48/554585448.db2.gz YJWXLCQNNLSQFQ-SGNDLWITSA-N -1 3 533.426 4.083 50 10 KICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101098781 554585457 /nfs/dbraw/zinc/58/54/57/554585457.db2.gz YJWXLCQNNLSQFQ-SMIHKQSGSA-N -1 3 533.426 4.083 50 10 KICAHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000101339319 554735089 /nfs/dbraw/zinc/73/50/89/554735089.db2.gz IIVZPOSHWDJSRJ-VWDBNSKXSA-N -1 3 509.562 4.007 50 10 KICAHM CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c([O-])c(CN3CCN(CCO)CC3)c21 ZINC000102704504 555014008 /nfs/dbraw/zinc/01/40/08/555014008.db2.gz QUGPPKZOIQJFAI-UHFFFAOYSA-N -1 3 562.530 4.225 50 10 KICAHM CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c([O-])c(CN3CCN(CCOCCO)CC3)c21 ZINC000102704507 555013967 /nfs/dbraw/zinc/01/39/67/555013967.db2.gz LUOXSAOUEWBVQE-UHFFFAOYSA-N -1 3 606.583 4.242 50 10 KICAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102732190 555024136 /nfs/dbraw/zinc/02/41/36/555024136.db2.gz SEKXHFOHRWWZLY-PCCBWWKXSA-N -1 3 510.300 4.114 50 10 KICAHM COc1ccc(N2CCN(CCCNC(=O)Cc3csc(Nc4[n-]c(=S)nc5ccccc54)n3)CC2)cc1 ZINC000102742227 555031067 /nfs/dbraw/zinc/03/10/67/555031067.db2.gz SMYSJVZECKPVFM-UHFFFAOYSA-N -1 3 549.726 4.372 50 10 KICAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102744925 555036351 /nfs/dbraw/zinc/03/63/51/555036351.db2.gz WNZSTZVIDAYJGH-SDHSZQHLSA-N -1 3 563.452 4.174 50 10 KICAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1C ZINC000102778980 555064799 /nfs/dbraw/zinc/06/47/99/555064799.db2.gz MTYRNJBYRTZUPC-YRIIQKNPSA-N -1 3 509.562 4.007 50 10 KICAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1C ZINC000102778984 555064759 /nfs/dbraw/zinc/06/47/59/555064759.db2.gz MTYRNJBYRTZUPC-TUAOVVRQSA-N -1 3 509.562 4.007 50 10 KICAHM CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)cc(I)c2[O-])N3)C1 ZINC000102857739 555088748 /nfs/dbraw/zinc/08/87/48/555088748.db2.gz YYBDKEHRUREFDD-AWEZNQCLSA-N -1 3 567.190 4.080 50 10 KICAHM CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)cc(I)c2[O-])N3)C1 ZINC000102857745 555088771 /nfs/dbraw/zinc/08/87/71/555088771.db2.gz YYBDKEHRUREFDD-CQSZACIVSA-N -1 3 567.190 4.080 50 10 KICAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000102864799 555094632 /nfs/dbraw/zinc/09/46/32/555094632.db2.gz RYPUVJTXNMPBRA-RJGXRXQPSA-N -1 3 505.596 4.269 50 10 KICAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000102864802 555094606 /nfs/dbraw/zinc/09/46/06/555094606.db2.gz RYPUVJTXNMPBRA-XPWALMASSA-N -1 3 505.596 4.269 50 10 KICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000103588305 555452142 /nfs/dbraw/zinc/45/21/42/555452142.db2.gz YJWXLCQNNLSQFQ-WXFUMESZSA-N -1 3 533.426 4.083 50 10 KICAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000103588309 555452205 /nfs/dbraw/zinc/45/22/05/555452205.db2.gz YJWXLCQNNLSQFQ-TZRRMPRUSA-N -1 3 533.426 4.083 50 10 KICAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000104784289 571386008 /nfs/dbraw/zinc/38/60/08/571386008.db2.gz WNZSTZVIDAYJGH-UBFVSLLYSA-N -1 3 563.452 4.174 50 10 KICAHM O=C1C2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000137791178 571450723 /nfs/dbraw/zinc/45/07/23/571450723.db2.gz SEKXHFOHRWWZLY-PWRODBHTSA-N -1 3 510.300 4.114 50 10 KICAHM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1C ZINC000229878435 572164347 /nfs/dbraw/zinc/16/43/47/572164347.db2.gz MTYRNJBYRTZUPC-OKUYAMHMSA-N -1 3 509.562 4.007 50 10 KICAHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2[O-])[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000229885048 572165008 /nfs/dbraw/zinc/16/50/08/572165008.db2.gz IIVZPOSHWDJSRJ-OKUYAMHMSA-N -1 3 509.562 4.007 50 10 KICAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000229968047 572174525 /nfs/dbraw/zinc/17/45/25/572174525.db2.gz RYPUVJTXNMPBRA-YTFSRNRJSA-N -1 3 505.596 4.269 50 10 KICAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000238924316 572189552 /nfs/dbraw/zinc/18/95/52/572189552.db2.gz RYPUVJTXNMPBRA-DNVJHFABSA-N -1 3 505.596 4.269 50 10 KICAHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000245325965 572232088 /nfs/dbraw/zinc/23/20/88/572232088.db2.gz IIVZPOSHWDJSRJ-TUAOVVRQSA-N -1 3 509.562 4.007 50 10 KICAHM Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000245325967 572231982 /nfs/dbraw/zinc/23/19/82/572231982.db2.gz IIVZPOSHWDJSRJ-YRIIQKNPSA-N -1 3 509.562 4.007 50 10 KICAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])N(C(=O)c2cccc(Br)c2)N[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000245343691 572239750 /nfs/dbraw/zinc/23/97/50/572239750.db2.gz WNZSTZVIDAYJGH-DSNGMDLFSA-N -1 3 563.452 4.174 50 10 KICAHM CC1(C)O[C@H]2[C@@H](O[C@H](Cc3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@]2(C)OCc2ccccc2)O1 ZINC000252593068 572266815 /nfs/dbraw/zinc/26/68/15/572266815.db2.gz BIVCHQIPWNAXLK-CLRLENGSSA-N -1 3 516.546 4.268 50 10 KICAHM CC1(C)O[C@@H]2O[C@H](Cc3cc([O-])c4c(c3O)C(=O)c3ccccc3C4=O)[C@](C)(OCc3ccccc3)[C@@H]2O1 ZINC000252593069 572266777 /nfs/dbraw/zinc/26/67/77/572266777.db2.gz BIVCHQIPWNAXLK-NKNKFDROSA-N -1 3 516.546 4.268 50 10 KICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000253383386 572282426 /nfs/dbraw/zinc/28/24/26/572282426.db2.gz LJXNRCKOTYLNFS-OSSDZZHWSA-N -1 3 509.518 4.166 50 10 KICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000253383387 572282418 /nfs/dbraw/zinc/28/24/18/572282418.db2.gz LJXNRCKOTYLNFS-QNVWVOQGSA-N -1 3 509.518 4.166 50 10 KICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000253383388 572282436 /nfs/dbraw/zinc/28/24/36/572282436.db2.gz LJXNRCKOTYLNFS-YIPGRGJBSA-N -1 3 509.518 4.166 50 10 KICAHM COC(=O)C[C@@H](c1ccc(F)c(Cl)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253401900 572285339 /nfs/dbraw/zinc/28/53/39/572285339.db2.gz FXPBYCYQVIODJI-NRFANRHFSA-N -1 3 530.980 4.164 50 10 KICAHM COC(=O)C[C@H](c1ccc(F)c(Cl)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253401906 572285364 /nfs/dbraw/zinc/28/53/64/572285364.db2.gz FXPBYCYQVIODJI-OAQYLSRUSA-N -1 3 530.980 4.164 50 10 KICAHM COC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253412980 572288188 /nfs/dbraw/zinc/28/81/88/572288188.db2.gz SQJIQWHEBBLANX-HSZRJFAPSA-N -1 3 562.541 4.270 50 10 KICAHM COC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253412981 572288222 /nfs/dbraw/zinc/28/82/22/572288222.db2.gz SQJIQWHEBBLANX-QHCPKHFHSA-N -1 3 562.541 4.270 50 10 KICAHM