smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=NNC(=O)COc1cccc(C)c1)c1ncc(C(=O)[O-])s1 ZINC001589012732 984993732 /nfs/dbraw/zinc/99/37/32/984993732.db2.gz YHNJVLDJQPWZKR-UHFFFAOYSA-N -1 0 333.369 2.069 20 50 EEGDRM Cc1n[nH]c(C(=O)NNc2cccc(C(=O)[O-])c2)c1C(F)(F)F ZINC001599967313 985931439 /nfs/dbraw/zinc/93/14/39/985931439.db2.gz ITYXZWFOGOSQBU-UHFFFAOYSA-N -1 0 328.250 2.192 20 50 EEGDRM Cc1[nH]nc2ncc(C(=O)NNc3ccc(C(=O)[O-])c(Cl)c3)cc12 ZINC001599968729 985963862 /nfs/dbraw/zinc/96/38/62/985963862.db2.gz NABHUCSGJRRYGN-UHFFFAOYSA-N -1 0 345.746 2.375 20 50 EEGDRM Cc1c(C(=O)NNc2ccc(C(=O)[O-])c(F)c2)cccc1[N+](=O)[O-] ZINC001599982432 986183309 /nfs/dbraw/zinc/18/33/09/986183309.db2.gz SYXWBRAPDPRLCW-UHFFFAOYSA-N -1 0 333.275 2.497 20 50 EEGDRM CSc1ccc([N+](=O)[O-])cc1C(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC001599822906 988545501 /nfs/dbraw/zinc/54/55/01/988545501.db2.gz OBIYJHFTUIAATE-UHFFFAOYSA-N -1 0 348.340 2.167 20 50 EEGDRM CCc1n[nH]c(=O)c(C(=O)NNc2cccc(C(=O)[O-])c2C)c1CC ZINC001597642171 988643322 /nfs/dbraw/zinc/64/33/22/988643322.db2.gz USQCXZLAJZLDMW-UHFFFAOYSA-N -1 0 344.371 2.071 20 50 EEGDRM CC(C)(C)c1ccc(NNC(=O)NCCCCCCC(=O)[O-])nn1 ZINC001590493796 990097319 /nfs/dbraw/zinc/09/73/19/990097319.db2.gz PMBCIYPWIBKKPO-UHFFFAOYSA-N -1 0 337.424 2.435 20 50 EEGDRM CC(C)(NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1cc(C(=O)[O-])on1 ZINC001590840570 990707264 /nfs/dbraw/zinc/70/72/64/990707264.db2.gz QXQBPPWQOKSISG-YRNVUSSQSA-N -1 0 341.323 2.037 20 50 EEGDRM CN(C)c1cc(C#N)cc(C(=O)NNc2ccc(F)c(C(=O)[O-])c2)c1 ZINC001598287230 991186211 /nfs/dbraw/zinc/18/62/11/991186211.db2.gz DDIWBPMXVKGKGW-UHFFFAOYSA-N -1 0 342.330 2.218 20 50 EEGDRM COc1ccccc1CCNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001599710566 991363692 /nfs/dbraw/zinc/36/36/92/991363692.db2.gz QJMHWEVGFQOJSW-UHFFFAOYSA-N -1 0 329.356 2.262 20 50 EEGDRM CC(C)C[C@@H](C(=O)NNc1cccc(C(=O)[O-])c1F)n1ccnc1 ZINC001591119979 991791317 /nfs/dbraw/zinc/79/13/17/991791317.db2.gz JRYFSTJVOCDROQ-ZDUSSCGKSA-N -1 0 334.351 2.451 20 50 EEGDRM C[S@@](=O)c1cccc(NC(=O)NNc2cccc(C(=O)[O-])c2)c1 ZINC001599780535 992358217 /nfs/dbraw/zinc/35/82/17/992358217.db2.gz STVRYCLQLITBBH-HSZRJFAPSA-N -1 0 333.369 2.271 20 50 EEGDRM COc1cccc([C@@H](NNC(=O)c2cc3c(s2)CCC3)C(=O)[O-])c1 ZINC001599660296 994645600 /nfs/dbraw/zinc/64/56/00/994645600.db2.gz SHWDQNNDGKFXQY-OAHLLOKOSA-N -1 0 346.408 2.306 20 50 EEGDRM COC(=O)Cc1ccc(NNC(=O)Nc2cccc(C(=O)[O-])c2)cc1 ZINC001598871244 996738631 /nfs/dbraw/zinc/73/86/31/996738631.db2.gz CWPNDQNDNKVCDL-UHFFFAOYSA-N -1 0 343.339 2.249 20 50 EEGDRM CO[C@@]1(C)C[C@H](NC(=O)NNc2ccc(C(=O)[O-])c(F)c2)C1(C)C ZINC001599085924 997097542 /nfs/dbraw/zinc/09/75/42/997097542.db2.gz RJZMRJLMBZECPF-LRDDRELGSA-N -1 0 339.367 2.354 20 50 EEGDRM COc1cc(NNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)ccc1Cl ZINC001599444979 997992842 /nfs/dbraw/zinc/99/28/42/997992842.db2.gz REHQLHNXFCSSLA-GXSJLCMTSA-N -1 0 342.779 2.062 20 50 EEGDRM COC(=O)c1cc(NNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)ccc1C ZINC001598948924 998111105 /nfs/dbraw/zinc/11/11/05/998111105.db2.gz KJVFOLACDCWDPS-NEPJUHHUSA-N -1 0 334.372 2.116 20 50 EEGDRM COc1cc2c(cc1C(=O)NNc1ccc(C(=O)[O-])cc1F)OCO2 ZINC001599462789 998303392 /nfs/dbraw/zinc/30/33/92/998303392.db2.gz KGYWZAAGLLDTQU-UHFFFAOYSA-N -1 0 348.286 2.018 20 50 EEGDRM COCCc1ccnc(NC(=O)NNc2ccc(CC(=O)[O-])cc2)c1 ZINC001599264011 998435953 /nfs/dbraw/zinc/43/59/53/998435953.db2.gz CIOMPOAWCDDVEO-UHFFFAOYSA-N -1 0 344.371 2.046 20 50 EEGDRM COc1cc(C(=O)[O-])ccc1NNC(=O)c1cn(C)nc1C1CCC1 ZINC001599376736 998498401 /nfs/dbraw/zinc/49/84/01/998498401.db2.gz RPGQXZFYVFFZGL-UHFFFAOYSA-N -1 0 344.371 2.151 20 50 EEGDRM COc1cc(C(=O)[O-])ccc1NNC(=O)c1cccc([N+](=O)[O-])c1 ZINC001599376962 998502163 /nfs/dbraw/zinc/50/21/63/998502163.db2.gz XCWZWQRZLGWWBL-UHFFFAOYSA-N -1 0 331.284 2.059 20 50 EEGDRM COC(=O)c1cccc(NNC(=O)/C=C/c2cc(C(=O)[O-])co2)c1C ZINC001598999507 998811549 /nfs/dbraw/zinc/81/15/49/998811549.db2.gz JPFGNCFAYDLYBD-VOTSOKGWSA-N -1 0 344.323 2.229 20 50 EEGDRM C[C@@H]1C[C@H](NC(=O)NNc2ccc(C(=O)[O-])cc2F)c2nccn21 ZINC001594258154 998993661 /nfs/dbraw/zinc/99/36/61/998993661.db2.gz NBECZTDFZHFMED-PELKAZGASA-N -1 0 333.323 2.053 20 50 EEGDRM O=C([O-])Nc1cc(C(=O)NNc2cnccn2)cc(C(F)(F)F)c1 ZINC000833280984 602142856 /nfs/dbraw/zinc/14/28/56/602142856.db2.gz DTZKVAGGMHOIMA-UHFFFAOYSA-N -1 0 341.249 2.342 20 50 EEGDRM O=C([O-])N1CCC[C@@H](NC(=O)NNc2ccc(Cl)c(F)c2)C1 ZINC000831743005 604039296 /nfs/dbraw/zinc/03/92/96/604039296.db2.gz YXKGTNQBASCQEY-SECBINFHSA-N -1 0 330.747 2.248 20 50 EEGDRM CC(=NNC(=O)Cc1ccccc1F)c1ccccc1OCC(=O)[O-] ZINC000833384763 605329721 /nfs/dbraw/zinc/32/97/21/605329721.db2.gz MITLZWVEXOZZLE-UHFFFAOYSA-N -1 0 344.342 2.372 20 50 EEGDRM CCc1ccc(C(=O)NNC(=O)NCC2(C(=O)[O-])CCCCC2)cc1 ZINC000833669256 605435646 /nfs/dbraw/zinc/43/56/46/605435646.db2.gz CRSVGSLWHKXHPN-UHFFFAOYSA-N -1 0 347.415 2.228 20 50 EEGDRM CCO[C@@H]1C[C@@H](NC(=O)NNc2cccc(C(=O)[O-])c2)C12CCC2 ZINC000833660746 605744619 /nfs/dbraw/zinc/74/46/19/605744619.db2.gz QOKSWZZFEIVXLX-ZIAGYGMSSA-N -1 0 333.388 2.359 20 50 EEGDRM Cc1scc(C(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)c1C ZINC000826349934 608321958 /nfs/dbraw/zinc/32/19/58/608321958.db2.gz ABYNPMWSFMUPCH-UHFFFAOYSA-N -1 0 349.807 2.350 20 50 EEGDRM CCc1cc(C)c(C(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)o1 ZINC000825700475 608573259 /nfs/dbraw/zinc/57/32/59/608573259.db2.gz HCJYSQQKLDZPIM-UHFFFAOYSA-N -1 0 347.766 2.136 20 50 EEGDRM Cc1cccc(C(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)c1C ZINC000826296429 608576010 /nfs/dbraw/zinc/57/60/10/608576010.db2.gz WFGNAMJVDQIDKV-UHFFFAOYSA-N -1 0 343.778 2.289 20 50 EEGDRM O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)C1CCCCCC1 ZINC000826445071 608578961 /nfs/dbraw/zinc/57/89/61/608578961.db2.gz FYSPGOKCERHLFV-UHFFFAOYSA-N -1 0 335.799 2.329 20 50 EEGDRM CC(C)c1nc(-c2nnn[n-]2)c(NNC(=O)[C@H](C)c2cccs2)o1 ZINC000735938859 944717982 /nfs/dbraw/zinc/71/79/82/944717982.db2.gz FFHAPYQWRUDCPB-MRVPVSSYSA-N -1 0 347.404 2.286 20 50 EEGDRM CC[C@@H](Nc1cccnc1Cl)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589571090 948911969 /nfs/dbraw/zinc/91/19/69/948911969.db2.gz WJWPGOHLXQYXEZ-SNVBAGLBSA-N -1 0 349.778 2.162 20 50 EEGDRM CCOc1ccc(/C=C(/C#N)C(=O)N[C@H]2CCC[C@H]2C(=O)[O-])cc1 ZINC001592426466 951330024 /nfs/dbraw/zinc/33/00/24/951330024.db2.gz QLCOMNGZADMXLT-KLKKTORDSA-N -1 0 328.368 2.362 20 50 EEGDRM O=C([O-])CCCCC(=O)NNC(=O)c1ccc(Cl)cc1Cl ZINC001595032629 951380412 /nfs/dbraw/zinc/38/04/12/951380412.db2.gz BJVLEORPRQYULM-UHFFFAOYSA-N -1 0 333.171 2.399 20 50 EEGDRM O=C([O-])c1cccnc1NNC(=O)Nc1nccn1-c1ccccc1 ZINC001594781310 953631260 /nfs/dbraw/zinc/63/12/60/953631260.db2.gz KIWRFYMORXAJLG-UHFFFAOYSA-N -1 0 338.327 2.114 20 50 EEGDRM C[C@]1(C(=O)[O-])CCN(C(=O)[C@@]23CC[C@@H](C[C@H]2Br)C3)C1 ZINC000776647843 955331880 /nfs/dbraw/zinc/33/18/80/955331880.db2.gz UHYZMCPRYXLTFO-GIFSMMMISA-N -1 0 330.222 2.263 20 50 EEGDRM O=C([O-])c1cccc(C(=O)NNC(=O)c2cccc3cccnc32)c1 ZINC000821549684 955518982 /nfs/dbraw/zinc/51/89/82/955518982.db2.gz PJCRTFZVGHRWKC-UHFFFAOYSA-N -1 0 335.319 2.008 20 50 EEGDRM C[C@]1(CNC(=O)N2CCC[C@H](CC(=O)[O-])C2)C[C@H]1Br ZINC000857100519 955910453 /nfs/dbraw/zinc/91/04/53/955910453.db2.gz IQSRMXMGFQWOEA-GIPNMCIBSA-N -1 0 333.226 2.056 20 50 EEGDRM Cc1ccc([N+](=O)[O-])c(C(=O)NNc2ncccc2C(=O)[O-])c1C ZINC001594378058 958608275 /nfs/dbraw/zinc/60/82/75/958608275.db2.gz QMPGXMQVOHZIES-UHFFFAOYSA-N -1 0 330.300 2.062 20 50 EEGDRM CC1(C)C[C@@]1(C(=O)[O-])C(=O)NNc1cc(Cl)nc2ncccc12 ZINC001573667366 959701192 /nfs/dbraw/zinc/70/11/92/959701192.db2.gz FVWWCXAZRFOGKJ-HNNXBMFYSA-N -1 0 334.763 2.227 20 50 EEGDRM CCC(CC)(C(=O)[O-])C(=O)NNC(=O)c1cc(C)nc2ccccc21 ZINC001573784838 960731256 /nfs/dbraw/zinc/73/12/56/960731256.db2.gz JKNSHIZJAOQRTF-UHFFFAOYSA-N -1 0 343.383 2.195 20 50 EEGDRM O=C([O-])[C@@]1(C(=O)NNC(=O)c2cccc3ccccc32)CC=CCC1 ZINC001574578813 962093323 /nfs/dbraw/zinc/09/33/23/962093323.db2.gz PYYXIKRVIAVIJJ-IBGZPJMESA-N -1 0 338.363 2.412 20 50 EEGDRM O=C([O-])[C@@H]1C[C@H](NC(=O)NNc2ncc(F)cc2F)c2ccccc21 ZINC001574579279 962098088 /nfs/dbraw/zinc/09/80/88/962098088.db2.gz YSCRLKCNHRNNMM-YPMHNXCESA-N -1 0 348.309 2.299 20 50 EEGDRM O=C([O-])c1ccc[nH]c1=NNC(=O)c1cc(C2CCCCC2)n[nH]1 ZINC001605821190 972553775 /nfs/dbraw/zinc/55/37/75/972553775.db2.gz WEXFJQSYRIVHIK-UHFFFAOYSA-N -1 0 329.360 2.308 20 50 EEGDRM Cc1c(Cl)cccc1NNC(=O)[C@H]1CO[C@@H](CCC(=O)[O-])C1 ZINC001605082152 972721407 /nfs/dbraw/zinc/72/14/07/972721407.db2.gz UFFRCHWBDNYKBY-MNOVXSKESA-N -1 0 326.780 2.361 20 50 EEGDRM CSSCCNS(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000397959098 973043223 /nfs/dbraw/zinc/04/32/23/973043223.db2.gz GXHYMAHAHQXAEY-QPJJXVBHSA-N -1 0 333.456 2.074 20 50 EEGDRM CSSCCNS(=O)(=O)c1ccc(C2(C(=O)[O-])CC2)cc1 ZINC000397988334 973047651 /nfs/dbraw/zinc/04/76/51/973047651.db2.gz VSCGIXHFFBLVNM-UHFFFAOYSA-N -1 0 347.483 2.092 20 50 EEGDRM CC[C@@H](Oc1ccccc1F)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001603593775 973810679 /nfs/dbraw/zinc/81/06/79/973810679.db2.gz NXRCIEKIKCDPKY-GFCCVEGCSA-N -1 0 333.319 2.220 20 50 EEGDRM CC(C)OCCCNC(=O)/C(C#N)=C/c1ccc(/C=C/C(=O)[O-])o1 ZINC001591722674 975665372 /nfs/dbraw/zinc/66/53/72/975665372.db2.gz ICOQLGRWDUYMRP-FCXQYMQBSA-N -1 0 332.356 2.216 20 50 EEGDRM CC(C)Oc1c(NC(=O)NNC(=O)c2ccoc2)cccc1C(=O)[O-] ZINC001591747206 975791135 /nfs/dbraw/zinc/79/11/35/975791135.db2.gz LBAKUNGJOMLPTK-UHFFFAOYSA-N -1 0 347.327 2.232 20 50 EEGDRM CC(C)c1ccccc1NC(=S)NNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC001591998018 976644116 /nfs/dbraw/zinc/64/41/16/976644116.db2.gz KGZBEZPCTKVUTD-PHIMTYICSA-N -1 0 335.429 2.238 20 50 EEGDRM C[C@H](CC(=O)NNc1ccccc1C(=O)[O-])NC(=O)C1CCCCC1 ZINC001592253307 977485121 /nfs/dbraw/zinc/48/51/21/977485121.db2.gz VANBCJZWIACYIE-GFCCVEGCSA-N -1 0 347.415 2.303 20 50 EEGDRM C[C@@H](CC(=O)NNc1cccc(C(=O)[O-])c1)NC(=O)c1ccccc1 ZINC001592253304 977485174 /nfs/dbraw/zinc/48/51/74/977485174.db2.gz UWGWQEFHBTYTQB-LBPRGKRZSA-N -1 0 341.367 2.037 20 50 EEGDRM CC[C@@H](C(=O)NNC(=O)[C@@H](CC(C)C)NC(=O)[O-])c1ccccc1 ZINC000736848074 978361104 /nfs/dbraw/zinc/36/11/04/978361104.db2.gz MCZCTULMYIHAJS-ZIAGYGMSSA-N -1 0 335.404 2.010 20 50 EEGDRM C[C@H]1C(=NNC(=O)Cc2nc3ccccc3n2C)CC[C@@H]1CC(=O)[O-] ZINC000814737575 978878948 /nfs/dbraw/zinc/87/89/48/978878948.db2.gz DTFLFWKKSWBSOB-VXGBXAGGSA-N -1 0 342.399 2.109 20 50 EEGDRM O=C([O-])Cn1cc(C=NNC(=O)[C@H]2CCCS2)c2ccccc21 ZINC000819823313 978925078 /nfs/dbraw/zinc/92/50/78/978925078.db2.gz SJYCRYLULCBBRH-CQSZACIVSA-N -1 0 331.397 2.072 20 50 EEGDRM O=C([O-])[C@H]1CCN(S(=O)(=O)CCCCCl)c2ccccc21 ZINC000849311590 979491772 /nfs/dbraw/zinc/49/17/72/979491772.db2.gz KXLDUKADRZWLCI-LBPRGKRZSA-N -1 0 331.821 2.414 20 50 EEGDRM C[C@@H](Cc1cccc(O)c1)NC(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001592891225 979782546 /nfs/dbraw/zinc/78/25/46/979782546.db2.gz LAIAHVVJIKHDOL-JTQLQIEISA-N -1 0 347.346 2.487 20 50 EEGDRM CCCC(=O)N1CCCC[C@@H]1C(=O)NNc1cccc(C(=O)[O-])c1C ZINC001595523734 981349265 /nfs/dbraw/zinc/34/92/65/981349265.db2.gz QMXOOUKFEZQORK-OAHLLOKOSA-N -1 0 347.415 2.318 20 50 EEGDRM CCC[C@H]1C[C@H](C(=O)NNc2ccc(C(=O)[O-])cc2OC)CCO1 ZINC001595619778 981681483 /nfs/dbraw/zinc/68/14/83/981681483.db2.gz OCHHYTCTGMGLOB-YPMHNXCESA-N -1 0 336.388 2.432 20 50 EEGDRM CC[C@H](C)C(=O)NNC(=O)Nc1cccc(C(=O)[O-])c1OC(C)C ZINC001594865376 982166874 /nfs/dbraw/zinc/16/68/74/982166874.db2.gz FWMPKAYRHHNKJW-JTQLQIEISA-N -1 0 337.376 2.371 20 50 EEGDRM C=C(C)[C@@H]1OCC[C@H]1CNC(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001588534381 983585312 /nfs/dbraw/zinc/58/53/12/983585312.db2.gz GDUZHOJFDAAPCE-HZMBPMFUSA-N -1 0 337.351 2.131 20 50 EEGDRM CC(=O)Nc1ccc(NC(=O)/C(C#N)=C/c2ccoc2C(=O)[O-])cc1 ZINC001589195488 985620530 /nfs/dbraw/zinc/62/05/30/985620530.db2.gz ZPMHAJYJJWWUGL-XYOKQWHBSA-N -1 0 339.307 2.482 20 50 EEGDRM CCc1ccccc1OCC(=O)NN[C@H](C(=O)[O-])c1ccsc1 ZINC001597614917 988526018 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