smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C1=CC(=O)CS1)N1CCC[C@@H](Cc2nnn[n-]2)C1 ZINC001349211536 966292169 /nfs/dbraw/zinc/29/21/69/966292169.db2.gz IBQAJDKXZFFRSO-QMMMGPOBSA-N -1 0 293.352 1.062 10 10 CDCERM Nc1c(O)cc(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc12 ZINC000034140349 303492697 /nfs/dbraw/zinc/49/26/97/303492697.db2.gz DHXPRBHRJQAXHK-UHFFFAOYSA-N -1 0 284.249 1.283 10 10 CDCERM [O-]c1c(F)cc(F)cc1CN1CC[C@@H](O)C(F)(F)C1 ZINC000895251254 619495918 /nfs/dbraw/zinc/49/59/18/619495918.db2.gz UIIXLPSEXZPWFE-SNVBAGLBSA-N -1 0 279.233 1.872 10 10 CDCERM Cc1cc(N(C)C)ccc1CNC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] ZINC000911408178 629275766 /nfs/dbraw/zinc/27/57/66/629275766.db2.gz AYKKEHMEYZEYSN-KGLIPLIRSA-N -1 0 290.363 1.788 10 10 CDCERM COC(=O)[C@@H](CF)NCc1c([O-])ccc(Cl)c1F ZINC000809778880 677764189 /nfs/dbraw/zinc/76/41/89/677764189.db2.gz ZEOSKYNODVPYFO-MRVPVSSYSA-N -1 0 279.670 1.785 10 10 CDCERM C[C@@H]1C(=O)N(C)CN1Cc1cccc(Cl)c1[O-] ZINC000843435992 678236280 /nfs/dbraw/zinc/23/62/80/678236280.db2.gz YOSDXNZALMZEIK-MRVPVSSYSA-N -1 0 254.717 1.666 10 10 CDCERM O=C(c1c(F)ccc(O)c1O)N1CCO[C@H](C2CCC2)C1 ZINC000839809582 678745565 /nfs/dbraw/zinc/74/55/65/678745565.db2.gz ZQPCUAHIORRHPZ-LBPRGKRZSA-N -1 0 295.310 1.878 10 10 CDCERM COC(=O)[C@](C)(CCF)NC(=O)c1cccc(O)c1O ZINC000855910425 678987264 /nfs/dbraw/zinc/98/72/64/678987264.db2.gz MVPRGDBZLPPGSK-ZDUSSCGKSA-N -1 0 285.271 1.119 10 10 CDCERM CN(Cc1nncn1C)Cc1ccc(F)c(F)c1[O-] ZINC000703448093 679127028 /nfs/dbraw/zinc/12/70/28/679127028.db2.gz QCAFRRROCLTRDD-UHFFFAOYSA-N -1 0 268.267 1.431 10 10 CDCERM COC(=O)[C@]12C[C@H]1C[C@H](NC(=O)c1cccc(O)c1O)C2 ZINC000871556716 679176383 /nfs/dbraw/zinc/17/63/83/679176383.db2.gz OPUHAJFBQOLTKO-OLBFVZFUSA-N -1 0 291.303 1.169 10 10 CDCERM [O-]c1cc(F)c(Cl)cc1C[NH+]1CC(CCO)C1 ZINC000839135663 679601549 /nfs/dbraw/zinc/60/15/49/679601549.db2.gz HCNPFSFZROHDIA-UHFFFAOYSA-N -1 0 259.708 1.999 10 10 CDCERM CC[C@]1(C(=O)[O-])CCCN(C(=O)Cc2ccc(N)cc2)C1 ZINC000062870763 1169086953 /nfs/dbraw/zinc/08/69/53/1169086953.db2.gz NKBXISDASSJJBH-INIZCTEOSA-N -1 0 290.363 1.915 10 10 CDCERM CC1(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])CC1 ZINC000696280591 902845726 /nfs/dbraw/zinc/84/57/26/902845726.db2.gz WQHMFSKAPXDHPR-UHFFFAOYSA-N -1 0 271.294 1.385 10 10 CDCERM CCCCS(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000011736415 356277628 /nfs/dbraw/zinc/27/76/28/356277628.db2.gz QQDQCSLGCAABGB-UHFFFAOYSA-N -1 0 273.310 1.632 10 10 CDCERM [NH3+][C@H](C(=O)[O-])c1c(F)ccc(Br)c1[O-] ZINC000072196795 518197722 /nfs/dbraw/zinc/19/77/22/518197722.db2.gz XMJQAJIWOFHMHZ-LURJTMIESA-N -1 0 264.050 1.378 10 10 CDCERM C[C@@H]([NH2+]Cc1ccn(C)n1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000756777462 577003608 /nfs/dbraw/zinc/00/36/08/577003608.db2.gz IOTBTVDOPBFUBE-SECBINFHSA-N -1 0 276.296 1.885 10 10 CDCERM CN(C)c1ccc(CNC(=O)N[C@H](CCF)C(=O)[O-])cc1 ZINC000908758704 628361850 /nfs/dbraw/zinc/36/18/50/628361850.db2.gz PVFGIFGRVGNEJU-GFCCVEGCSA-N -1 0 297.330 1.365 10 10 CDCERM CCCCN1CC(=O)N[C@@H]1c1ccc(F)c(F)c1[O-] ZINC000864379166 683866985 /nfs/dbraw/zinc/86/69/85/683866985.db2.gz KSCYINWOBMWULJ-ZDUSSCGKSA-N -1 0 270.279 1.901 10 10 CDCERM CN1CCC[C@H](C(=O)NCc2c(O)cccc2F)C1=O ZINC000928706839 679715662 /nfs/dbraw/zinc/71/56/62/679715662.db2.gz WJNDNLONICAESI-SECBINFHSA-N -1 0 280.299 1.016 10 10 CDCERM C[C@@H](CS(C)(=O)=O)N(C)Cc1ccc(F)c(F)c1[O-] ZINC000703517399 679769536 /nfs/dbraw/zinc/76/95/36/679769536.db2.gz KEJXPZKTWHNAIG-QMMMGPOBSA-N -1 0 293.335 1.535 10 10 CDCERM CCCN(C)S(=O)(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000775289591 682851595 /nfs/dbraw/zinc/85/15/95/682851595.db2.gz XEBSLCZMQOFYOV-UHFFFAOYSA-N -1 0 289.313 1.299 10 10 CDCERM COC[C@H](CN(C)c1ccc(OCC(=O)[O-])cc1)OC ZINC000849344375 684126973 /nfs/dbraw/zinc/12/69/73/684126973.db2.gz KIDPSDICFOKPGF-ZDUSSCGKSA-N -1 0 283.324 1.248 10 10 CDCERM CC(C)(O)[C@H]1CCN(C(=O)c2cccc(O)c2O)C1 ZINC000721850111 684157438 /nfs/dbraw/zinc/15/74/38/684157438.db2.gz HXNUOFJSZQHAGI-VIFPVBQESA-N -1 0 265.309 1.331 10 10 CDCERM CCOC(=O)CC(C)(C)CC(=O)C(=O)c1ccc([O-])cn1 ZINC001623579493 1165779498 /nfs/dbraw/zinc/77/94/98/1165779498.db2.gz BHJXAJYZRJNCJE-UHFFFAOYSA-N -1 0 293.319 1.909 10 10 CDCERM O=C(NCCc1n[n-]c(=S)o1)C1=CC(=O)CS1 ZINC001296733145 954900247 /nfs/dbraw/zinc/90/02/47/954900247.db2.gz BMJLURWQHXGPMF-UHFFFAOYSA-N -1 0 271.323 1.098 10 10 CDCERM Cc1n[nH]c(C(=O)NCc2cccc(Cl)c2O)c1[O-] ZINC001457038008 969094571 /nfs/dbraw/zinc/09/45/71/969094571.db2.gz UEYUZWVTMHNEBY-UHFFFAOYSA-N -1 0 281.699 1.713 10 10 CDCERM C[C@H]([NH2+]Cc1cc(Cl)c(F)cc1[O-])C(=O)N(C)C ZINC000294481417 371063361 /nfs/dbraw/zinc/06/33/61/371063361.db2.gz APAXYAHSRNPYEM-ZETCQYMHSA-N -1 0 274.723 1.751 10 10 CDCERM CC1(C)OC(=O)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C(=O)O1 ZINC000005415324 170096543 /nfs/dbraw/zinc/09/65/43/170096543.db2.gz NUQXPLZZBUUZPD-UHFFFAOYSA-N -1 0 293.231 1.520 10 10 CDCERM COc1ccc(O)c([C@H](C)NC(=O)[C@@H]2CC[C@H]2C(=O)[O-])c1 ZINC000901607981 624372438 /nfs/dbraw/zinc/37/24/38/624372438.db2.gz GVOWHRLMGPSIMU-JMJZKYOTSA-N -1 0 293.319 1.689 10 10 CDCERM COc1ccc(C[NH2+][C@@H](C(=O)[O-])c2cnn(C)c2)cc1C ZINC000841807317 686850680 /nfs/dbraw/zinc/85/06/80/686850680.db2.gz QCSUADCAROXNGN-CQSZACIVSA-N -1 0 289.335 1.653 10 10 CDCERM CN(C)c1ccc(CNC(=O)N2CC(C(=O)[O-])C2)cc1F ZINC000857096920 686960823 /nfs/dbraw/zinc/96/08/23/686960823.db2.gz LCQVBCLBEMAANS-UHFFFAOYSA-N -1 0 295.314 1.118 10 10 CDCERM COc1ccccc1C=CC=C1C(=O)[N-]C(=O)NC1=O ZINC000083319658 483162301 /nfs/dbraw/zinc/16/23/01/483162301.db2.gz FFPOAFGKCXHOSX-XQRVVYSFSA-N -1 0 272.260 1.841 10 10 CDCERM CN(C)c1ccc(/C=C/C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000904053780 626183382 /nfs/dbraw/zinc/18/33/82/626183382.db2.gz WDFINZIGWATMGQ-OOPCZODUSA-N -1 0 292.335 1.283 10 10 CDCERM Cn1ncc(CNCc2cc(Cl)cc([N+](=O)[O-])c2[O-])n1 ZINC000808415063 688228763 /nfs/dbraw/zinc/22/87/63/688228763.db2.gz IIDHTLDBCMZMEW-UHFFFAOYSA-N -1 0 297.702 1.372 10 10 CDCERM Cc1cc(O)c(CN2CCO[C@@H](CC(N)=O)C2)cc1Cl ZINC000862535827 692340496 /nfs/dbraw/zinc/34/04/96/692340496.db2.gz ZKCCYPYIJBWFOU-NSHDSACASA-N -1 0 298.770 1.430 10 10 CDCERM COc1ccc(O)c([C@@H](C)NC(=O)[C@H](C(=O)[O-])C2CC2)c1 ZINC000852942489 694875844 /nfs/dbraw/zinc/87/58/44/694875844.db2.gz JEIZWSHQGFPNJJ-AMIZOPFISA-N -1 0 293.319 1.689 10 10 CDCERM O=C(Cc1ccc(O)c(O)c1)NO[C@H]1CCCCO1 ZINC001598078395 1174306211 /nfs/dbraw/zinc/30/62/11/1174306211.db2.gz ZSQUQXDBNITKQJ-ZDUSSCGKSA-N -1 0 267.281 1.215 10 10 CDCERM C[C@H](NCc1ccc(F)c(F)c1[O-])c1ncn(C)n1 ZINC000703295199 922688859 /nfs/dbraw/zinc/68/88/59/922688859.db2.gz LJCCNZHCGVXMIB-ZETCQYMHSA-N -1 0 268.267 1.650 10 10 CDCERM O=C([O-])[C@H]([NH2+]Cc1cc(F)cc(F)c1[O-])[C@H]1CCCO1 ZINC001119611584 937738811 /nfs/dbraw/zinc/73/88/11/937738811.db2.gz IWLLFWWADWSAMY-GHMZBOCLSA-N -1 0 287.262 1.392 10 10 CDCERM C[C@@H]1CN(Cc2cc(Cl)cc(F)c2[O-])CC(=O)N1C ZINC000800538107 935910555 /nfs/dbraw/zinc/91/05/55/935910555.db2.gz KBBRCRSBLOFHCG-MRVPVSSYSA-N -1 0 286.734 1.847 10 10 CDCERM CN(C)C[C@H]([NH2+]Cc1c([O-])ccc(Cl)c1F)C(=O)[O-] ZINC001332486025 942510940 /nfs/dbraw/zinc/51/09/40/942510940.db2.gz PQKLCJRQUZGWTH-VIFPVBQESA-N -1 0 290.722 1.289 10 10 CDCERM CCOC(=O)CC(C)(C)CC(=O)C(=O)c1c[n-]ncc1=O ZINC001297562156 955049777 /nfs/dbraw/zinc/04/97/77/955049777.db2.gz DJRGYRNUBACZOM-UHFFFAOYSA-N -1 0 294.307 1.304 10 10 CDCERM CCCN(C)S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000268895938 364109584 /nfs/dbraw/zinc/10/95/84/364109584.db2.gz VNWOYUJQWVLMHB-UHFFFAOYSA-N -1 0 288.325 1.089 10 10 CDCERM CN(C)c1ccc(OC(F)(F)F)c([C@H](O)C(=O)[O-])c1 ZINC000575396969 370031975 /nfs/dbraw/zinc/03/19/75/370031975.db2.gz FWKPXTHJWVHYGZ-VIFPVBQESA-N -1 0 279.214 1.769 10 10 CDCERM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C(N)=O)cc1 ZINC000019402997 170785780 /nfs/dbraw/zinc/78/57/80/170785780.db2.gz LVIHKGUILAFZPU-UHFFFAOYSA-N -1 0 258.277 1.891 10 10 CDCERM COc1cc([N-]S(=O)(=O)c2cn(C)nc2C)ccc1O ZINC000288120867 263103606 /nfs/dbraw/zinc/10/36/06/263103606.db2.gz CUKAUTZTDOMLRZ-UHFFFAOYSA-N -1 0 297.336 1.244 10 10 CDCERM COC(=O)[C@H](CF)NCc1cccc(Cl)c1[O-] ZINC000290170905 523901223 /nfs/dbraw/zinc/90/12/23/523901223.db2.gz MUXLDRNOGYQMQM-VIFPVBQESA-N -1 0 261.680 1.646 10 10 CDCERM [O-]c1c(F)c(F)ccc1CN1CCCn2nncc2C1 ZINC000895756973 619829907 /nfs/dbraw/zinc/82/99/07/619829907.db2.gz NRUFLNIQMBMTLK-UHFFFAOYSA-N -1 0 280.278 1.668 10 10 CDCERM CNC(=O)[C@@H]1CCCCN1Cc1ccc(F)c(F)c1[O-] ZINC000703493000 695895846 /nfs/dbraw/zinc/89/58/46/695895846.db2.gz XXTQMNULCXAUSX-NSHDSACASA-N -1 0 284.306 1.771 10 10 CDCERM CCN1C(=O)C(C)(C)N[C@@H]1c1ccc(F)c(F)c1[O-] ZINC000864391150 724240278 /nfs/dbraw/zinc/24/02/78/724240278.db2.gz ZPQUWVCANLBJIS-NSHDSACASA-N -1 0 270.279 1.899 10 10 CDCERM Cc1n[n-]c(=NCc2cc(Br)ccc2O)o1 ZINC000390508424 724021903 /nfs/dbraw/zinc/02/19/03/724021903.db2.gz YILHSDNWQRUGHV-UHFFFAOYSA-N -1 0 284.113 1.880 10 10 CDCERM O=C(C[NH2+]Cc1ccc(F)c(F)c1[O-])NC1CC1 ZINC000700721188 922263036 /nfs/dbraw/zinc/26/30/36/922263036.db2.gz NHQZODOKELQCLR-UHFFFAOYSA-N -1 0 256.252 1.039 10 10 CDCERM CN(C)c1ccc(CN(C)C(=O)[C@@H]2CC[C@@H]2C(=O)[O-])cc1 ZINC000397036941 936206387 /nfs/dbraw/zinc/20/63/87/936206387.db2.gz OGIRBDNROYNUJD-KGLIPLIRSA-N -1 0 290.363 1.822 10 10 CDCERM CCOc1cccc([C@H]2CS[C@H](C(=O)[O-])N2)c1O ZINC000034926061 356823588 /nfs/dbraw/zinc/82/35/88/356823588.db2.gz QLFZNHHYJYLKEB-LDYMZIIASA-N -1 0 269.322 1.579 10 10 CDCERM O=C([O-])c1cc(O)ccc1NS(=O)(=O)CC1CC1 ZINC000086496899 526354702 /nfs/dbraw/zinc/35/47/02/526354702.db2.gz WEDSKMXZALSRPT-UHFFFAOYSA-N -1 0 271.294 1.242 10 10 CDCERM CN(C)c1ccc(/C=C\CN2CCOC[C@@H]2C(=O)[O-])cc1 ZINC000901985256 618418574 /nfs/dbraw/zinc/41/85/74/618418574.db2.gz NLSZSRLXNRKIAZ-ABCZVMIZSA-N -1 0 290.363 1.551 10 10 CDCERM O=C(NCCN=S1(=O)CCCC1)c1cccc(O)c1O ZINC000898429280 621734255 /nfs/dbraw/zinc/73/42/55/621734255.db2.gz ZPFZDZVFYUSNMA-UHFFFAOYSA-N -1 0 298.364 1.089 10 10 CDCERM O=C(CCCc1nnn[n-]1)NCc1cccc(Cl)c1O ZINC001653567108 1171551746 /nfs/dbraw/zinc/55/17/46/1171551746.db2.gz KPIAPSPFXRNKAE-UHFFFAOYSA-N -1 0 295.730 1.198 10 10 CDCERM Nc1ccc(CC(=O)N2CCC[C@@H](CC(=O)[O-])C2)cc1 ZINC000054302814 726292513 /nfs/dbraw/zinc/29/25/13/726292513.db2.gz OHVMVZKRROYHEM-LBPRGKRZSA-N -1 0 276.336 1.525 10 10 CDCERM CC(C)C[N@H+](CC(N)=O)Cc1ccc(F)c(F)c1[O-] ZINC000703562290 922760319 /nfs/dbraw/zinc/76/03/19/922760319.db2.gz IBDDSIUIYIPLRA-UHFFFAOYSA-N -1 0 272.295 1.614 10 10 CDCERM Cc1nc(F)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000782324615 937248255 /nfs/dbraw/zinc/24/82/55/937248255.db2.gz FHHZOOASTFSFTO-LCYFTJDESA-N -1 0 297.289 1.991 10 10 CDCERM O=C(Nc1nnn[n-]1)c1cc2cc(O)c(O)cc2s1 ZINC001293898432 954426656 /nfs/dbraw/zinc/42/66/56/954426656.db2.gz ASJJUCUWDMVIQY-UHFFFAOYSA-N -1 0 277.265 1.078 10 10 CDCERM CN(C)c1ccc(OC(F)(F)F)cc1[C@H](O)C(=O)[O-] ZINC000575397030 364735704 /nfs/dbraw/zinc/73/57/04/364735704.db2.gz XOHNXENFLVXLPD-VIFPVBQESA-N -1 0 279.214 1.769 10 10 CDCERM CC(=O)c1cc(F)cc(CN2CC[C@@H](O)[C@H](F)C2)c1O ZINC000934573779 617663838 /nfs/dbraw/zinc/66/38/38/617663838.db2.gz HBUVPCPBJHVESE-CHWSQXEVSA-N -1 0 285.290 1.639 10 10 CDCERM O=C(CCC(F)F)OCC(=O)c1ccc(O)c(O)c1 ZINC000796010285 729223785 /nfs/dbraw/zinc/22/37/85/729223785.db2.gz FEHFWVDDDBDLIG-UHFFFAOYSA-N -1 0 274.219 1.869 10 10 CDCERM O=C(C[C@H]1COC(=O)C1)NCc1c(O)cccc1F ZINC000928706525 729490992 /nfs/dbraw/zinc/49/09/92/729490992.db2.gz VVRIQPGYPNCEKV-MRVPVSSYSA-N -1 0 267.256 1.101 10 10 CDCERM CCCN(C)S(=O)(=O)Nc1ccc(O)c(F)c1F ZINC000830184325 729602918 /nfs/dbraw/zinc/60/29/18/729602918.db2.gz ACPLSSNZEFDNPV-UHFFFAOYSA-N -1 0 280.296 1.669 10 10 CDCERM Cc1n[nH]c(C(=O)NCc2c(O)cccc2F)c1[O-] ZINC001646034476 1167617548 /nfs/dbraw/zinc/61/75/48/1167617548.db2.gz JHVXAFKALNWGEV-UHFFFAOYSA-N -1 0 265.244 1.198 10 10 CDCERM O=C([O-])[C@H]([NH2+]Cc1cc(F)cc(F)c1[O-])[C@@H]1CCCO1 ZINC001119611587 925432031 /nfs/dbraw/zinc/43/20/31/925432031.db2.gz 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C[C@@H]1C(=O)N(C)CN1Cc1cc(Cl)c(F)cc1[O-] ZINC000843435245 848854080 /nfs/dbraw/zinc/85/40/80/848854080.db2.gz LHYUAHPDOVSCRB-SSDOTTSWSA-N -1 0 272.707 1.805 10 10 CDCERM COc1ccc(N2CCC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000019399675 170784207 /nfs/dbraw/zinc/78/42/07/170784207.db2.gz RJKOSPWWEYEDCO-SNVBAGLBSA-N -1 0 266.253 1.657 10 10 CDCERM O=C([O-])CN1C(=O)/C(=C\c2ccoc2)SC1=S ZINC000727432496 574583377 /nfs/dbraw/zinc/58/33/77/574583377.db2.gz IXOZXSJOIVHJFR-XVNBXDOJSA-N -1 0 269.303 1.565 10 10 CDCERM CC[C@@](NC(=O)c1cccc(O)c1O)(C(N)=O)C(C)C ZINC001611392593 1165492670 /nfs/dbraw/zinc/49/26/70/1165492670.db2.gz RFJVGGYXACFKSV-AWEZNQCLSA-N -1 0 280.324 1.118 10 10 CDCERM O=C1N[C@@H](c2ccc(F)c(F)c2[O-])N2CCSC[C@H]12 ZINC000864386932 705692987 /nfs/dbraw/zinc/69/29/87/705692987.db2.gz LGHZZRHANNTDOR-LDYMZIIASA-N -1 0 286.303 1.216 10 10 CDCERM CO[C@@H](C(=O)NCc1c(O)cccc1F)[C@@H]1CCOC1 ZINC000928706996 705753300 /nfs/dbraw/zinc/75/33/00/705753300.db2.gz ZMLZECMILHPJIQ-NOZJJQNGSA-N -1 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/nfs/dbraw/zinc/57/29/67/909572967.db2.gz ANTGAYQIIQAPDB-CYBMUJFWSA-N -1 0 276.336 1.428 10 10 CDCERM O=C([O-])C[C@H]1SC(=S)N(c2ccccc2)C1=O ZINC000001764493 169756084 /nfs/dbraw/zinc/75/60/84/169756084.db2.gz GZCLPYCDOGGRSC-MRVPVSSYSA-N -1 0 267.331 1.895 10 10 CDCERM COc1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)c(O)c1 ZINC000005513215 170106210 /nfs/dbraw/zinc/10/62/10/170106210.db2.gz RWHWXDQYAPASQV-WCBMZHEXSA-N -1 0 255.295 1.189 10 10 CDCERM COc1ccc2c(c1O)C(=O)c1ccc([O-])cc1C2=O ZINC000006018924 170168953 /nfs/dbraw/zinc/16/89/53/170168953.db2.gz HULRBUQQNBFVIW-UHFFFAOYSA-N -1 0 270.240 1.882 10 10 biogenic,in-vitro CDCERM CCn1ncnc1CNCc1cc([N+](=O)[O-])ccc1[O-] ZINC000793345959 712138878 /nfs/dbraw/zinc/13/88/78/712138878.db2.gz LHEHCBSYPNYTJS-UHFFFAOYSA-N -1 0 277.284 1.202 10 10 CDCERM CCN1CN(Cc2cc(Cl)cc(F)c2[O-])CC1=O ZINC000792196668 712454948 /nfs/dbraw/zinc/45/49/48/712454948.db2.gz SNOHUBJBRRCJKR-UHFFFAOYSA-N -1 0 272.707 1.806 10 10 CDCERM CC(=O)[C@@H]1CCCN(C(=O)c2cccc(O)c2O)C1 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C[C@@H]1C(=O)N[C@@H](C)[C@@H](C)N1Cc1ccc(F)c(F)c1[O-] ZINC000895122426 619317336 /nfs/dbraw/zinc/31/73/36/619317336.db2.gz UVPTUGGROUEGAD-DJLDLDEBSA-N -1 0 284.306 1.768 10 10 CDCERM COCCN1C(=O)C2(CC2)N[C@H]1c1ccc(F)c(F)c1[O-] ZINC000864390559 1164534872 /nfs/dbraw/zinc/53/48/72/1164534872.db2.gz TXAXCVDJJCEIEU-GFCCVEGCSA-N -1 0 298.289 1.280 10 10 CDCERM CCc1nnc(NC(=O)c2c(F)ccc(O)c2[O-])[nH]1 ZINC001638434345 1166846634 /nfs/dbraw/zinc/84/66/34/1166846634.db2.gz CJIISEZJSOQOHF-UHFFFAOYSA-N -1 0 266.232 1.170 10 10 CDCERM O=S(=O)(CCC1CC1)[N-]N=c1[nH]c2cccnc2s1 ZINC000857225721 928682680 /nfs/dbraw/zinc/68/26/80/928682680.db2.gz RFVLYHXACFZEMN-UHFFFAOYSA-N -1 0 298.393 1.738 10 10 CDCERM CC[C@H](C)N(CC(=O)[O-])C(=O)Cc1ccc(N)cc1 ZINC000040486023 523928597 /nfs/dbraw/zinc/92/85/97/523928597.db2.gz WCYUCNFBAZTYRH-JTQLQIEISA-N -1 0 264.325 1.523 10 10 CDCERM CO[C@H](C(=O)[O-])C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000901933936 618372826 /nfs/dbraw/zinc/37/28/26/618372826.db2.gz 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683862453 /nfs/dbraw/zinc/86/24/53/683862453.db2.gz QPIGUMQBSSMIFG-ZETCQYMHSA-N -1 0 259.252 1.712 10 10 CDCERM CN(C)c1ccc(CNC(=O)C(C)(C)C(=O)[O-])cc1 ZINC000843339070 679717303 /nfs/dbraw/zinc/71/73/03/679717303.db2.gz CIKKUBZIDKJAAW-UHFFFAOYSA-N -1 0 264.325 1.480 10 10 CDCERM CNC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(F)c1[O-] ZINC000775657855 684275608 /nfs/dbraw/zinc/27/56/08/684275608.db2.gz ADGKXENEJKYUNR-LLVKDONJSA-N -1 0 286.734 1.895 10 10 CDCERM Nc1ccc(CC(=O)N[C@@H]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000097064113 683706298 /nfs/dbraw/zinc/70/62/98/683706298.db2.gz FBLYRVWKRUJHRL-CMPLNLGQSA-N -1 0 262.309 1.181 10 10 CDCERM CCc1cc(NC(=O)c2c(F)ccc(O)c2[O-])n[nH]1 ZINC001472495013 970655156 /nfs/dbraw/zinc/65/51/56/970655156.db2.gz SNCBPHAHRNULOG-UHFFFAOYSA-N -1 0 265.244 1.775 10 10 CDCERM COc1cnc(NC(=O)c2c(F)ccc(O)c2[O-])s1 ZINC001472561605 970663344 /nfs/dbraw/zinc/66/33/44/970663344.db2.gz BQIBTGIKGNTADP-UHFFFAOYSA-N -1 0 284.268 1.954 10 10 CDCERM CC[C@H](NC(=O)/C=C/c1ccc(N(C)C)cc1)C(=O)[O-] ZINC000035409109 172179144 /nfs/dbraw/zinc/17/91/44/172179144.db2.gz QGOHPIGVYPLTQA-RSPDNQDQSA-N -1 0 276.336 1.745 10 10 CDCERM CCn1nccc1S(=O)(=O)[N-]c1ccc(O)cc1OC ZINC000901703867 624402229 /nfs/dbraw/zinc/40/22/29/624402229.db2.gz JTKDAOFYWNHSCN-UHFFFAOYSA-N -1 0 297.336 1.418 10 10 CDCERM CC(C)C[C@@H](CNC(=O)Cc1ccc(N)cc1)C(=O)[O-] ZINC000094703856 685114037 /nfs/dbraw/zinc/11/40/37/685114037.db2.gz HLWJZNXTDJLGQS-LBPRGKRZSA-N -1 0 278.352 1.674 10 10 CDCERM CC(C)CCC(=O)NCC(=O)NCc1c(O)cccc1F ZINC000928712245 686515268 /nfs/dbraw/zinc/51/52/68/686515268.db2.gz PGAICJITKZJWKC-UHFFFAOYSA-N -1 0 296.342 1.700 10 10 CDCERM CCN(CC)S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000020254851 171107764 /nfs/dbraw/zinc/10/77/64/171107764.db2.gz RUDVCXOBPRCPIC-UHFFFAOYSA-N -1 0 288.325 1.089 10 10 CDCERM C[C@@H](NCc1cnn(C)n1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000806167200 617305671 /nfs/dbraw/zinc/30/56/71/617305671.db2.gz ODNAVKQUOSGXEX-MRVPVSSYSA-N -1 0 277.284 1.280 10 10 CDCERM COc1ccc(CNC(=O)[C@@H]2CC[C@H](C(=O)[O-])C2)c(O)c1 ZINC000846702317 694070238 /nfs/dbraw/zinc/07/02/38/694070238.db2.gz FCCRUTVZSROZDG-ZJUUUORDSA-N -1 0 293.319 1.518 10 10 CDCERM C[C@@H]1C(=O)N(C)CN1Cc1c([O-])ccc(Cl)c1F ZINC000843435156 688337960 /nfs/dbraw/zinc/33/79/60/688337960.db2.gz JEZQKAJTJNFGIJ-SSDOTTSWSA-N -1 0 272.707 1.805 10 10 CDCERM O=S1CCN(Cc2ccc(F)c(F)c2[O-])CC1 ZINC000703533340 688819670 /nfs/dbraw/zinc/81/96/70/688819670.db2.gz XITTYBBKZPTQEN-UHFFFAOYSA-N -1 0 261.293 1.235 10 10 CDCERM Cc1cnc(N)c(S(=O)(=O)[N-]c2ccc(O)cc2)c1 ZINC000776745290 692421462 /nfs/dbraw/zinc/42/14/62/692421462.db2.gz IHVNEQIGONHAKB-UHFFFAOYSA-N -1 0 279.321 1.479 10 10 CDCERM CN(C[C@H]1COCCO1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279862 693386146 /nfs/dbraw/zinc/38/61/46/693386146.db2.gz OOPVDANJKDSCIZ-ZDUSSCGKSA-N -1 0 281.308 1.002 10 10 CDCERM Nc1ccc(CC(=O)N[C@@H]2CCC[C@@H]2C(=O)[O-])cc1 ZINC000085322275 693445226 /nfs/dbraw/zinc/44/52/26/693445226.db2.gz LYYFMWHXHNULJP-NWDGAFQWSA-N -1 0 262.309 1.181 10 10 CDCERM CC[C@@H](C[C@H](C)O)NC(=O)c1cccc(O)c1O ZINC000716888481 723672645 /nfs/dbraw/zinc/67/26/45/723672645.db2.gz IFLLYZOKDNJVTA-IUCAKERBSA-N -1 0 253.298 1.377 10 10 CDCERM CCOC1CC(C(=O)NCc2c(O)cccc2F)C1 ZINC000928706622 723344908 /nfs/dbraw/zinc/34/49/08/723344908.db2.gz SMZGRWORTDMVHS-UHFFFAOYSA-N -1 0 267.300 1.963 10 10 CDCERM CC[C@@H](NC(=O)NCc1ccc(N(C)C)c(F)c1)C(=O)[O-] ZINC000780490563 723353739 /nfs/dbraw/zinc/35/37/39/723353739.db2.gz ZBKHEUBUQKEUGE-LLVKDONJSA-N -1 0 297.330 1.554 10 10 CDCERM C[C@H](NC(=O)CCc1nnn[n-]1)c1ccc(N(C)C)cc1 ZINC000867503589 1164833438 /nfs/dbraw/zinc/83/34/38/1164833438.db2.gz MTJMSQMLMOEBJV-JTQLQIEISA-N -1 0 288.355 1.076 10 10 CDCERM O=C([O-])c1cc2c(cc1O)C(=O)c1ccccc1C2=O ZINC000014442977 304228454 /nfs/dbraw/zinc/22/84/54/304228454.db2.gz BLCNBYUENJBFPA-UHFFFAOYSA-N -1 0 268.224 1.866 10 10 biogenic,in-vitro CDCERM NC(=O)[C@H]1CCCN1c1ccc(/C=C/C(=O)[O-])cc1 ZINC000020527193 171240187 /nfs/dbraw/zinc/24/01/87/171240187.db2.gz 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