smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](c3ccccc3)N3CSC(=S)N(C(C)C)C3)[C@H]2SC1 ZINC000001631928 551687183 /nfs/dbraw/zinc/68/71/83/551687183.db2.gz AXUHBKPZJHTHPF-XAUMDUMWSA-N -1 0 506.675 2.445 40 0 KEABRM COc1nsnc1[N-]S(=O)(=O)c1ccc(NC(=S)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1 ZINC000002138886 551774456 /nfs/dbraw/zinc/77/44/56/551774456.db2.gz MRQNJLSAPXCBIC-UONOGXRCSA-N -1 0 518.646 2.325 40 0 KEABRM COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000002539685 552128164 /nfs/dbraw/zinc/12/81/64/552128164.db2.gz ACOOAEDFQKSZTC-IDYLKPADSA-N -1 0 548.342 2.134 40 0 KEABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc(Cl)c(C)n4)[C@H]3SC2)s1 ZINC000002732846 552168849 /nfs/dbraw/zinc/16/88/49/552168849.db2.gz OMERHHWMZXXOBP-JVAXNHSRSA-N -1 0 515.042 2.097 40 0 KEABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc(Br)c(C)n4)[C@H]3SC2)s1 ZINC000002788092 552190733 /nfs/dbraw/zinc/19/07/33/552190733.db2.gz IZZUBCBIORHPDT-JVAXNHSRSA-N -1 0 559.493 2.206 40 0 KEABRM COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO ZINC000003939238 561688975 /nfs/dbraw/zinc/68/89/75/561688975.db2.gz LFWCJABOXHSRGC-UHFFFAOYSA-N -1 0 577.583 2.395 40 0 investigational KEABRM CC(=O)Nc1c(Br)c(C(=O)[O-])c(Br)c(C(=O)NCCO)c1Br ZINC000004215106 552449757 /nfs/dbraw/zinc/44/97/57/552449757.db2.gz HGWOCGUIQUERSN-UHFFFAOYSA-N -1 0 502.941 2.353 40 0 in-man KEABRM CC(=O)Nc1c(I)c(NC(=O)CO)c(I)c(C(=O)[O-])c1I ZINC000004216617 552450056 /nfs/dbraw/zinc/45/00/56/552450056.db2.gz KISFRFNQZTVXGT-UHFFFAOYSA-N -1 0 629.914 2.088 40 0 in-man KEABRM NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)[O-] ZINC000004221917 291748461 /nfs/dbraw/zinc/74/84/61/291748461.db2.gz HNFMVFQCHQBOOL-ACRUOGEOSA-N -1 0 533.601 2.112 40 0 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CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](c3ccccc3)N3CSC(=S)N(C(C)C)C3)[C@@H]2SC1 ZINC000005837713 552510602 /nfs/dbraw/zinc/51/06/02/552510602.db2.gz AXUHBKPZJHTHPF-VPWXQRGCSA-N -1 0 506.675 2.445 40 0 KEABRM COc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc(OC)n1 ZINC000006073839 552521691 /nfs/dbraw/zinc/52/16/91/552521691.db2.gz PAINLVBTAPWIET-UHFFFAOYSA-N -1 0 507.550 2.054 40 0 KEABRM Cc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[n-]c1=O ZINC000006142269 552543498 /nfs/dbraw/zinc/54/34/98/552543498.db2.gz GWMZKXRYVUGEPF-WSKLTFMVSA-N -1 0 571.542 2.446 40 0 KEABRM Cc1nn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[n-]c1=O ZINC000006142270 552543502 /nfs/dbraw/zinc/54/35/02/552543502.db2.gz GWMZKXRYVUGEPF-POMLREGLSA-N -1 0 571.542 2.446 40 0 KEABRM Cc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[n-]c1=O ZINC000006142271 552543562 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554475097 /nfs/dbraw/zinc/47/50/97/554475097.db2.gz MNEDDFQYWLNDIP-UHFFFAOYSA-N -1 0 533.632 2.303 40 0 KEABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)n1 ZINC000059924590 554475507 /nfs/dbraw/zinc/47/55/07/554475507.db2.gz SCNVWUPONGNPAA-UHFFFAOYSA-N -1 0 533.588 2.028 40 0 KEABRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)cc1Cl ZINC000060018280 554489437 /nfs/dbraw/zinc/48/94/37/554489437.db2.gz ZDEKTXHJRRYMSM-UHFFFAOYSA-N -1 0 525.996 2.344 40 0 KEABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)n1 ZINC000060018415 554489745 /nfs/dbraw/zinc/48/97/45/554489745.db2.gz GYZJOWKTRHWTSO-UHFFFAOYSA-N -1 0 547.615 2.070 40 0 KEABRM CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc2c(c1)OCCO2 ZINC000060028115 554490278 /nfs/dbraw/zinc/49/02/78/554490278.db2.gz DZMAJAGWXOMUEF-UHFFFAOYSA-N -1 0 532.600 2.448 40 0 KEABRM CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2c(c1)OCO2 ZINC000060028188 554490863 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554498690 /nfs/dbraw/zinc/49/86/90/554498690.db2.gz LTGRJZXLZYDQGL-UHFFFAOYSA-N -1 0 532.600 2.448 40 0 KEABRM COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1 ZINC000060060579 554499771 /nfs/dbraw/zinc/49/97/71/554499771.db2.gz RTNFCCZJLHEYQW-UHFFFAOYSA-N -1 0 549.631 2.316 40 0 KEABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Br)cc1 ZINC000060060582 554499867 /nfs/dbraw/zinc/49/98/67/554499867.db2.gz NWBFBYWIUVIASQ-UHFFFAOYSA-N -1 0 540.421 2.445 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000064704925 554514970 /nfs/dbraw/zinc/51/49/70/554514970.db2.gz KQIAHMAJIDFFKJ-QTUJNPFGSA-N -1 0 568.604 2.288 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000064704926 554514967 /nfs/dbraw/zinc/51/49/67/554514967.db2.gz KQIAHMAJIDFFKJ-ZSOQTWPFSA-N -1 0 568.604 2.288 40 0 KEABRM COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC[C@H]1CC(=O)[O-])=NCC2 ZINC000067878717 291745466 /nfs/dbraw/zinc/74/54/66/291745466.db2.gz OTBUBQFWSTUZEK-HKUYNNGSSA-N -1 0 529.615 2.340 40 0 biogenic,in-vitro KEABRM C[C@H]1O[C@H](c2ccc3c(c2O)C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c(O)c2C3=O)C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@H]12 ZINC000067910709 554536259 /nfs/dbraw/zinc/53/62/59/554536259.db2.gz LOVVVDDAKZKPHZ-OJHYTDOQSA-N -1 0 596.585 2.348 40 0 biogenic,in-vitro KEABRM CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070665039 553595471 /nfs/dbraw/zinc/59/54/71/553595471.db2.gz CMZZQMLGUMWKBW-DKOYFPBOSA-N -1 0 606.717 2.440 40 0 KEABRM CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070665043 553595500 /nfs/dbraw/zinc/59/55/00/553595500.db2.gz CMZZQMLGUMWKBW-WJBHACNQSA-N -1 0 606.717 2.440 40 0 KEABRM CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(OC(=O)C(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070665045 553595456 /nfs/dbraw/zinc/59/54/56/553595456.db2.gz CMZZQMLGUMWKBW-MDFGKDKASA-N -1 0 606.717 2.440 40 0 KEABRM CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000070700625 553618801 /nfs/dbraw/zinc/61/88/01/553618801.db2.gz GHOKLCHUJDMSOZ-HVLZYVBGSA-N -1 0 532.597 2.119 40 0 KEABRM CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070700634 553618854 /nfs/dbraw/zinc/61/88/54/553618854.db2.gz GHOKLCHUJDMSOZ-TURHPLGHSA-N -1 0 532.597 2.119 40 0 KEABRM Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12 ZINC000071788406 553638861 /nfs/dbraw/zinc/63/88/61/553638861.db2.gz HROCWSYDFDEDGG-DOPYIHRPSA-N -1 0 594.621 2.455 40 0 KEABRM Nc1c(I)c(N)c(I)c(C(=O)[O-])c1I ZINC000072131175 553642615 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WBWWGRHZICKQGZ-ZNCDQKPXSA-N -1 0 515.713 2.368 40 0 in-vitro KEABRM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085544562 553683417 /nfs/dbraw/zinc/68/34/17/553683417.db2.gz WBWWGRHZICKQGZ-ZJBCOZSXSA-N -1 0 515.713 2.368 40 0 KEABRM COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1[O-] ZINC000085593401 291746056 /nfs/dbraw/zinc/74/60/56/291746056.db2.gz APGIPIWYVRPJKL-REWPJTCUSA-N -1 0 532.461 2.052 40 0 biogenic,in-vitro KEABRM C[C@@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085627788 553685453 /nfs/dbraw/zinc/68/54/53/553685453.db2.gz WBWWGRHZICKQGZ-CNSNOFLISA-N -1 0 515.713 2.368 40 0 KEABRM C[C@@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085627791 574416707 /nfs/dbraw/zinc/41/67/07/574416707.db2.gz WBWWGRHZICKQGZ-PWLFUZCRSA-N -1 0 515.713 2.368 40 0 endogenous,in-man KEABRM CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(C(=O)[O-])c(-c2ccc4c(c2)OCCO4)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000085867822 553688110 /nfs/dbraw/zinc/68/81/10/553688110.db2.gz ZUKVGFWPSCEHIY-UCOXNWQPSA-N -1 0 670.576 2.391 40 0 KEABRM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(C(=O)[O-])c(-c2ccc4c(c2)OCCO4)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000085867825 553688116 /nfs/dbraw/zinc/68/81/16/553688116.db2.gz ZUKVGFWPSCEHIY-WMGDANRSSA-N -1 0 670.576 2.391 40 0 KEABRM CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(C(=O)[O-])c(-c2ccc4c(c2)OCCO4)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000085867831 553688120 /nfs/dbraw/zinc/68/81/20/553688120.db2.gz ZUKVGFWPSCEHIY-PWNAAUBDSA-N -1 0 670.576 2.391 40 0 KEABRM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(C(=O)[O-])c(-c2ccc4c(c2)OCCO4)c3=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000085867836 553688125 /nfs/dbraw/zinc/68/81/25/553688125.db2.gz ZUKVGFWPSCEHIY-JGCBHRGDSA-N -1 0 670.576 2.391 40 0 KEABRM CC(=O)OC[C@@H](CNC(=O)c1c(I)c(N)c(I)c(C(=O)[O-])c1I)OC(C)=O ZINC000094303117 553695528 /nfs/dbraw/zinc/69/55/28/553695528.db2.gz ZNLVMZLCIIIYPV-SSDOTTSWSA-N -1 0 716.004 2.005 40 0 in-vitro KEABRM CC(=O)OC[C@H](CNC(=O)c1c(I)c(N)c(I)c(C(=O)[O-])c1I)OC(C)=O ZINC000094303118 553695585 /nfs/dbraw/zinc/69/55/85/553695585.db2.gz ZNLVMZLCIIIYPV-ZETCQYMHSA-N -1 0 716.004 2.005 40 0 in-vitro KEABRM C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000095669889 553707076 /nfs/dbraw/zinc/70/70/76/553707076.db2.gz WBWWGRHZICKQGZ-ZSJLBNHVSA-N -1 0 515.713 2.368 40 0 KEABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](C)n4nc(C)c(Cl)c4C)[C@H]3SC2)s1 ZINC000097945478 553772442 /nfs/dbraw/zinc/77/24/42/553772442.db2.gz GJSFKTMPTNFHKN-VNQQYTOKSA-N -1 0 529.069 2.405 40 0 KEABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc(C)c(Cl)c4C)[C@H]3SC2)s1 ZINC000097945479 553772398 /nfs/dbraw/zinc/77/23/98/553772398.db2.gz 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O=C([O-])[C@H]1O[C@@H](OCCN2CCN(CCCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000100053133 1066441223 /nfs/dbraw/zinc/44/12/23/1066441223.db2.gz FPAXYGQWHAIDFV-GAYSTUHSSA-N -1 0 613.655 2.225 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000100262688 554265835 /nfs/dbraw/zinc/26/58/35/554265835.db2.gz OAWZKGAXHDSTMB-FAUWUSJQSA-N -1 0 538.578 2.279 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000100262692 554265809 /nfs/dbraw/zinc/26/58/09/554265809.db2.gz OAWZKGAXHDSTMB-YXFINDDBSA-N -1 0 538.578 2.279 40 0 KEABRM COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)CC2=C([O-])c3ccccc3S2(=O)=O)c1 ZINC000100455881 554396292 /nfs/dbraw/zinc/39/62/92/554396292.db2.gz LPZPQBUXWMSZRN-CGEPWOFHSA-N -1 0 570.664 2.468 40 0 KEABRM COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)CC2=C([O-])c3ccccc3S2(=O)=O)c1 ZINC000100455884 554396223 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/nfs/dbraw/zinc/29/99/52/572299952.db2.gz UGQPZVSWEMKXBN-QUXWJWSVSA-N -1 0 657.625 2.078 40 0 KEABRM O=C([O-])[C@@H]1O[C@@H](OCCN2CCN(CCCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)CC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000253616421 572301434 /nfs/dbraw/zinc/30/14/34/572301434.db2.gz FPAXYGQWHAIDFV-ZANOAUCBSA-N -1 0 613.655 2.225 40 0 KEABRM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000255969500 572304364 /nfs/dbraw/zinc/30/43/64/572304364.db2.gz DLOHHVQNOMRHQK-JVVMDBNWSA-N -1 0 730.844 2.416 40 0 KEABRM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000255969501 572304348 /nfs/dbraw/zinc/30/43/48/572304348.db2.gz DLOHHVQNOMRHQK-XFBWMNOSSA-N -1 0 730.844 2.416 40 0 KEABRM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000255969502 572304366 /nfs/dbraw/zinc/30/43/66/572304366.db2.gz DLOHHVQNOMRHQK-XHPANXIASA-N -1 0 730.844 2.416 40 0 KEABRM CCc1cc2c(cc1OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256028106 572305195 /nfs/dbraw/zinc/30/51/95/572305195.db2.gz UCUQVSRVKQDAGE-INIZCTEOSA-N -1 0 502.549 2.184 40 0 KEABRM CCc1cc2c(cc1OCC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256028107 572305198 /nfs/dbraw/zinc/30/51/98/572305198.db2.gz UCUQVSRVKQDAGE-MRXNPFEDSA-N -1 0 502.549 2.184 40 0 KEABRM Cc1oc2cc(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])ccc2c(=O)c1Oc1ccccc1F ZINC000256028140 572305207 /nfs/dbraw/zinc/30/52/07/572305207.db2.gz VNLMWFUJSDGTOC-KRWDZBQOSA-N -1 0 501.467 2.430 40 0 KEABRM Cc1oc2cc(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])ccc2c(=O)c1Oc1ccccc1F ZINC000256028141 572305203 /nfs/dbraw/zinc/30/52/03/572305203.db2.gz VNLMWFUJSDGTOC-QGZVFWFLSA-N -1 0 501.467 2.430 40 0 KEABRM Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)C[C@H]1CN(Cc1ccccc1)C(=O)CC1(CC(=O)[O-])CCCC1 ZINC000257293293 572315194 /nfs/dbraw/zinc/31/51/94/572315194.db2.gz QOXDPSZASHVFQG-WJNSRDFLSA-N -1 0 522.606 2.145 40 0 KEABRM COCCOCC(=O)Oc1cc2occ(-c3ccc([C@@H](OCCOC)C(=O)[O-])cc3)c(=O)c2cc1OC(=O)COCCOC ZINC000263583578 572114418 /nfs/dbraw/zinc/11/44/18/572114418.db2.gz LEBAANFMPBYMMZ-GDLZYMKVSA-N -1 0 618.588 2.386 40 0 KEABRM COCCOCC(=O)Oc1cc2occ(-c3ccc([C@H](OCCOC)C(=O)[O-])cc3)c(=O)c2cc1OC(=O)COCCOC ZINC000263583579 572114480 /nfs/dbraw/zinc/11/44/80/572114480.db2.gz LEBAANFMPBYMMZ-LJAQVGFWSA-N -1 0 618.588 2.386 40 0 KEABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I ZINC000408553063 572239917 /nfs/dbraw/zinc/23/99/17/572239917.db2.gz WNQDSFHBCZKAAD-RIYZIHGNSA-N -1 0 516.313 2.413 40 0 KEABRM CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1I ZINC000408587795 572266604 /nfs/dbraw/zinc/26/66/04/572266604.db2.gz AGWJKOYECSOCNW-BJMVGYQFSA-N -1 0 542.067 2.272 40 0 KEABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000408590201 572267714 /nfs/dbraw/zinc/26/77/14/572267714.db2.gz GSZDIEVJQHLRLU-OVCLIPMQSA-N -1 0 504.293 2.453 40 0 KEABRM CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000408592544 572268661 /nfs/dbraw/zinc/26/86/61/572268661.db2.gz MLDFIYSDPVBWFT-VZUCSPMQSA-N -1 0 506.103 2.131 40 0 KEABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000408593738 572269325 /nfs/dbraw/zinc/26/93/25/572269325.db2.gz RDYHBNUDMMZQSZ-OVCLIPMQSA-N -1 0 551.293 2.295 40 0 KEABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000408594102 572269470 /nfs/dbraw/zinc/26/94/70/572269470.db2.gz SEKQLGGTMLCSNL-VIZOYTHASA-N -1 0 504.293 2.453 40 0 KEABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408594192 572269524 /nfs/dbraw/zinc/26/95/24/572269524.db2.gz SVBZCUIIKYVSQC-VIZOYTHASA-N -1 0 569.283 2.434 40 0 KEABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)cc1C(=O)N1CCOCC1 ZINC000408692999 1066387809 /nfs/dbraw/zinc/38/78/09/1066387809.db2.gz ARMYBBQDRIHZLU-UHFFFAOYSA-N -1 0 510.572 2.293 40 0 KEABRM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693068 1066387663 /nfs/dbraw/zinc/38/76/63/1066387663.db2.gz FHQMMFIPLNMDCF-UHFFFAOYSA-N -1 0 538.629 2.226 40 0 KEABRM CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1)S(C)(=O)=O ZINC000408706425 1066388333 /nfs/dbraw/zinc/38/83/33/1066388333.db2.gz RHOXQOFFNWZXKM-UHFFFAOYSA-N -1 0 510.619 2.353 40 0 KEABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408821173 1066390711 /nfs/dbraw/zinc/39/07/11/1066390711.db2.gz DEDOGUCGUVJSQT-CLMIBMGISA-N -1 0 560.657 2.123 40 0 KEABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408821174 1066390671 /nfs/dbraw/zinc/39/06/71/1066390671.db2.gz DEDOGUCGUVJSQT-GHXDKIENSA-N -1 0 560.657 2.123 40 0 KEABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408821175 1066390551 /nfs/dbraw/zinc/39/05/51/1066390551.db2.gz DEDOGUCGUVJSQT-GPVLVGMZSA-N -1 0 560.657 2.123 40 0 KEABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408821176 1066390589 /nfs/dbraw/zinc/39/05/89/1066390589.db2.gz DEDOGUCGUVJSQT-OYEBBYOVSA-N -1 0 560.657 2.123 40 0 KEABRM O=C([O-])c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000408827583 1066391664 /nfs/dbraw/zinc/39/16/64/1066391664.db2.gz KYRVGCDOWMVBIG-JOCHJYFZSA-N -1 0 529.596 2.087 40 0 KEABRM O=C([O-])c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000408827584 1066391602 /nfs/dbraw/zinc/39/16/02/1066391602.db2.gz KYRVGCDOWMVBIG-QFIPXVFZSA-N -1 0 529.596 2.087 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000408828991 1066391439 /nfs/dbraw/zinc/39/14/39/1066391439.db2.gz KEMFPBMTDBYINY-AXADVEHHSA-N -1 0 568.604 2.288 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000408828996 1066391364 /nfs/dbraw/zinc/39/13/64/1066391364.db2.gz KEMFPBMTDBYINY-XFOXHJFNSA-N -1 0 568.604 2.288 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408833855 1066207791 /nfs/dbraw/zinc/20/77/91/1066207791.db2.gz ZQMALTFLFICRRZ-MVQVQHCTSA-N -1 0 538.578 2.279 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408833858 1066390654 /nfs/dbraw/zinc/39/06/54/1066390654.db2.gz ZQMALTFLFICRRZ-NYIUWGNGSA-N -1 0 538.578 2.279 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000408834422 1066390632 /nfs/dbraw/zinc/39/06/32/1066390632.db2.gz ZQSXICOBWNHPEV-MVQVQHCTSA-N -1 0 538.578 2.279 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000408834423 1066390896 /nfs/dbraw/zinc/39/08/96/1066390896.db2.gz ZQSXICOBWNHPEV-NYIUWGNGSA-N -1 0 538.578 2.279 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408837782 1066391424 /nfs/dbraw/zinc/39/14/24/1066391424.db2.gz NLNCKPRXPJUURN-MTCPJELPSA-N -1 0 508.552 2.270 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408837783 1066207731 /nfs/dbraw/zinc/20/77/31/1066207731.db2.gz NLNCKPRXPJUURN-SNXNUMJZSA-N -1 0 508.552 2.270 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000408843159 1066208644 /nfs/dbraw/zinc/20/86/44/1066208644.db2.gz RPEOJNGURBKQHT-MVQVQHCTSA-N -1 0 538.578 2.279 40 0 KEABRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000408843162 1066208485 /nfs/dbraw/zinc/20/84/85/1066208485.db2.gz RPEOJNGURBKQHT-NYIUWGNGSA-N -1 0 538.578 2.279 40 0 KEABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)[O-])c(OC)c4)c(=O)n32)cc1OCC ZINC000408932151 1066392686 /nfs/dbraw/zinc/39/26/86/1066392686.db2.gz BCSNTGZLIDTBQH-UTWPHBJQSA-N -1 0 568.604 2.288 40 0 KEABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)[O-])c(OC)c4)c(=O)n32)cc1OCC ZINC000408932152 1066392789 /nfs/dbraw/zinc/39/27/89/1066392789.db2.gz BCSNTGZLIDTBQH-VPVLBGOXSA-N -1 0 568.604 2.288 40 0 KEABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)[O-])cc4)c(=O)n32)cc1OCC ZINC000408932900 1066209152 /nfs/dbraw/zinc/20/91/52/1066209152.db2.gz FPNNJSOMRJBGJU-DKOMQPSQSA-N -1 0 538.578 2.279 40 0 KEABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OCC(=O)[O-])cc4)c(=O)n32)cc1OCC ZINC000408932901 1066392610 /nfs/dbraw/zinc/39/26/10/1066392610.db2.gz FPNNJSOMRJBGJU-IZBTWGKQSA-N -1 0 538.578 2.279 40 0 KEABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(C)c(C)c5)c4O)c(=O)n32)cc1OCC ZINC000408935207 1066392716 /nfs/dbraw/zinc/39/27/16/1066392716.db2.gz MZKMLWWTQLJHSN-DDMZSYEESA-N -1 0 634.736 2.448 40 0 KEABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccc(C)c(C)c5)c4O)c(=O)n32)cc1OCC 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