smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](Cc1cc(Cl)c(F)cc1O)C[C@H](C)C#N ZINC000816493192 631991835 /nfs/dbraw/zinc/99/18/35/631991835.db2.gz SBURQEZSGVRDAT-SECBINFHSA-N -1 2 270.735 3.166 20 30 CGEDLM N#CC1=C(Nc2cc(F)c(C(=O)[O-])c(F)c2)SCC1=O ZINC001203321473 812311280 /nfs/dbraw/zinc/31/12/80/812311280.db2.gz DTDHDIBBWWGZSQ-UHFFFAOYSA-N -1 2 296.254 3.045 20 30 CGEDLM Cc1c(NC2=C(C#N)C(=O)CS2)cccc1C(=O)[O-] ZINC001216657645 815886738 /nfs/dbraw/zinc/88/67/38/815886738.db2.gz GWTOUWAUUKLYHU-UHFFFAOYSA-N -1 2 274.301 3.076 20 30 CGEDLM C[N@@H+](Cc1nc2ccccc2o1)Cc1ccc(C#N)cc1O ZINC001233387162 818606206 /nfs/dbraw/zinc/60/62/06/818606206.db2.gz XHKYPKQDXLZGFI-UHFFFAOYSA-N -1 2 293.326 3.037 20 30 CGEDLM C#C[C@@H](CCCCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331318 818839541 /nfs/dbraw/zinc/83/95/41/818839541.db2.gz FGDUOHVRCYBGJW-LBPRGKRZSA-N -1 2 298.275 3.119 20 30 CGEDLM C#C[C@@H](CCCCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331318 818839547 /nfs/dbraw/zinc/83/95/47/818839547.db2.gz FGDUOHVRCYBGJW-LBPRGKRZSA-N -1 2 298.275 3.119 20 30 CGEDLM CCCCCCCS(=O)(=O)Nc1cc(C(C)C)[nH]n1 ZINC000799641859 630206430 /nfs/dbraw/zinc/20/64/30/630206430.db2.gz RDCGVLJUVJEMJX-UHFFFAOYSA-N -1 2 287.429 3.245 20 30 CGEDLM Cc1ccc(C(=O)[O-])cc1NC1=C(C#N)C(=O)CS1 ZINC001174983270 809226927 /nfs/dbraw/zinc/22/69/27/809226927.db2.gz JPKPJAYLYQKIPA-UHFFFAOYSA-N -1 2 274.301 3.076 20 30 CGEDLM Cc1ncc(CO)c(/C=[NH+]\CC[C@@H](C)c2ccccc2)c1O ZINC000749748542 573029340 /nfs/dbraw/zinc/02/93/40/573029340.db2.gz HFCHTSJZPMCPII-LPXFMOJISA-N -1 2 298.386 3.201 20 30 CGEDLM C[C@H](CC/[NH+]=C/c1ccc(O)c(O)c1O)c1ccccc1 ZINC000749748555 573029672 /nfs/dbraw/zinc/02/96/72/573029672.db2.gz HNVHTVWCFSPILZ-MBNTZHJCSA-N -1 2 285.343 3.416 20 30 CGEDLM N#Cc1c([O-])csc1Nc1ccc(Cl)c(O)c1 ZINC001212589518 815078046 /nfs/dbraw/zinc/07/80/46/815078046.db2.gz PQSAYCWSRNXFLQ-UHFFFAOYSA-N -1 2 266.709 3.428 20 30 CGEDLM C=C[C@H]1C[C@]1(Nc1cc([S-])cc(S)c1)C(=O)OCC ZINC001170922280 807935493 /nfs/dbraw/zinc/93/54/93/807935493.db2.gz JESQVCXRJWLDSK-LKFCYVNXSA-N -1 2 295.429 3.184 20 30 CGEDLM Cc1ccc(C(=O)/C=C\c2ccc([O-])c([N+](=O)[O-])c2)c(O)c1 ZINC000757475471 626782208 /nfs/dbraw/zinc/78/22/08/626782208.db2.gz KOADMOAJSPTNDK-UTCJRWHESA-N -1 2 299.282 3.211 20 30 CGEDLM N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nccs2)c([O-])c1 ZINC001233386894 818607436 /nfs/dbraw/zinc/60/74/36/818607436.db2.gz MOQHGEZHQWBCFE-ZDUSSCGKSA-N -1 2 285.372 3.057 20 30 CGEDLM C#C[C@@H]1CCC[N@@H+](Cc2cc(F)cc(Cl)c2O)C1 ZINC001237798644 819843925 /nfs/dbraw/zinc/84/39/25/819843925.db2.gz JSDHGQNAODBEDS-SNVBAGLBSA-N -1 2 267.731 3.030 20 30 CGEDLM CC(C)C[N@@H+](CCC#N)Cc1cc(F)cc(F)c1[O-] ZINC000893879672 619326057 /nfs/dbraw/zinc/32/60/57/619326057.db2.gz CLKAPAKPUSJXPV-UHFFFAOYSA-N -1 2 268.307 3.042 20 30 CGEDLM N#CC[C@@H]1CCC[N@@H+](Cc2cccc(Cl)c2O)C1 ZINC000826861529 633438380 /nfs/dbraw/zinc/43/83/80/633438380.db2.gz GLWRBOYHOTYTGX-NSHDSACASA-N -1 2 264.756 3.171 20 30 CGEDLM N#CCC[N@H+](Cc1cc(F)c(O)c(F)c1)C1CCCC1 ZINC001140990398 804564934 /nfs/dbraw/zinc/56/49/34/804564934.db2.gz XTODGNDXFFGCLX-UHFFFAOYSA-N -1 2 280.318 3.329 20 30 CGEDLM C=CC[C@H](CCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331927 818839010 /nfs/dbraw/zinc/83/90/10/818839010.db2.gz KYRCBJLGCXBTOV-LLVKDONJSA-N -1 2 286.264 3.282 20 30 CGEDLM C=CC[C@H](CCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331927 818839017 /nfs/dbraw/zinc/83/90/17/818839017.db2.gz KYRCBJLGCXBTOV-LLVKDONJSA-N -1 2 286.264 3.282 20 30 CGEDLM CC[N@H+](Cc1cc(Cl)c(F)cc1O)C[C@@H](C)C#N ZINC000816493193 631992573 /nfs/dbraw/zinc/99/25/73/631992573.db2.gz SBURQEZSGVRDAT-VIFPVBQESA-N -1 2 270.735 3.166 20 30 CGEDLM CC[C@H]([NH2+]Cc1ccn(C(C)C)n1)c1cccc(C#N)c1O ZINC000925107200 638454595 /nfs/dbraw/zinc/45/45/95/638454595.db2.gz RZDWUCMZQAIPNC-INIZCTEOSA-N -1 2 298.390 3.282 20 30 CGEDLM N#CC1=C(Nc2ccc(C(=O)[O-])cc2Cl)SCC1=O ZINC001248548323 804948197 /nfs/dbraw/zinc/94/81/97/804948197.db2.gz AZFYGJQRWMEQRD-UHFFFAOYSA-N -1 2 294.719 3.421 20 30 CGEDLM C[N@H+](Cc1ccc(C#N)cc1O)Cc1ccc(F)cc1F ZINC001233387164 818606357 /nfs/dbraw/zinc/60/63/57/818606357.db2.gz XJMUEHCZEGNYQE-UHFFFAOYSA-N -1 2 288.297 3.174 20 30 CGEDLM C=CC[C@@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)C(C)C ZINC001234334227 818839139 /nfs/dbraw/zinc/83/91/39/818839139.db2.gz FEIZDIRSHBUEOX-CYBMUJFWSA-N -1 2 286.264 3.138 20 30 CGEDLM C=CC[C@@H](Oc1ccc(O[P@](=O)([O-])O)cc1)C(C)C ZINC001234334227 818839141 /nfs/dbraw/zinc/83/91/41/818839141.db2.gz FEIZDIRSHBUEOX-CYBMUJFWSA-N -1 2 286.264 3.138 20 30 CGEDLM C=CC[C@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)C(C)C ZINC001234334228 818839386 /nfs/dbraw/zinc/83/93/86/818839386.db2.gz FEIZDIRSHBUEOX-ZDUSSCGKSA-N -1 2 286.264 3.138 20 30 CGEDLM C=CC[C@H](Oc1ccc(O[P@](=O)([O-])O)cc1)C(C)C ZINC001234334228 818839392 /nfs/dbraw/zinc/83/93/92/818839392.db2.gz FEIZDIRSHBUEOX-ZDUSSCGKSA-N -1 2 286.264 3.138 20 30 CGEDLM C=CC[N@H+](CC(=O)OCC)Cc1ccc2ccccc2c1O ZINC000816491185 631991276 /nfs/dbraw/zinc/99/12/76/631991276.db2.gz BRIJYNAVHKSECN-UHFFFAOYSA-N -1 2 299.370 3.097 20 30 CGEDLM C#C[C@H](CCCCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331317 818839577 /nfs/dbraw/zinc/83/95/77/818839577.db2.gz FGDUOHVRCYBGJW-GFCCVEGCSA-N -1 2 298.275 3.119 20 30 CGEDLM C#C[C@H](CCCCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331317 818839579 /nfs/dbraw/zinc/83/95/79/818839579.db2.gz FGDUOHVRCYBGJW-GFCCVEGCSA-N -1 2 298.275 3.119 20 30 CGEDLM CC(C)O[C@@H]1C[C@H](/[NH+]=C/c2ccccc2O)C1(C)C ZINC000274161738 328208767 /nfs/dbraw/zinc/20/87/67/328208767.db2.gz FOFWJMBWVFAYRF-HGHQNMJOSA-N -1 2 261.365 3.403 20 30 CGEDLM N#C[C@H]1CCC[N@@H+](Cc2cc(F)c(Cl)cc2O)CC1 ZINC001237948724 819892009 /nfs/dbraw/zinc/89/20/09/819892009.db2.gz HFKONPFDGSBLSJ-JTQLQIEISA-N -1 2 282.746 3.310 20 30 CGEDLM CCOc1ccc(/C=[NH+]/CCc2c(C)noc2C)c(O)c1 ZINC000730434118 572353303 /nfs/dbraw/zinc/35/33/03/572353303.db2.gz GGRCWGCUQRIHEX-LICLKQGHSA-N -1 2 288.347 3.057 20 30 CGEDLM O=C(/C=C\c1ccc(O)c(Cl)c1)c1ccc(O)cc1[O-] ZINC000254988146 617717561 /nfs/dbraw/zinc/71/75/61/617717561.db2.gz ROHDVIDCQSNCQQ-KTAJNNJTSA-N -1 2 290.702 3.353 20 30 CGEDLM C=C[C@@H]1C[C@]1(Nc1cc([S-])cc(S)c1)C(=O)OCC ZINC001170922284 807936362 /nfs/dbraw/zinc/93/63/62/807936362.db2.gz JESQVCXRJWLDSK-YMTOWFKASA-N -1 2 295.429 3.184 20 30 CGEDLM C[N@H+](Cc1ccccc1F)Cc1cc(C#N)ccc1O ZINC001232679219 818416993 /nfs/dbraw/zinc/41/69/93/818416993.db2.gz HDDODRWCBHCIPA-UHFFFAOYSA-N -1 2 270.307 3.035 20 30 CGEDLM CC(C)(C)C[N@H+](CCC#N)Cc1ccc(O)c(F)c1 ZINC001335415683 936144745 /nfs/dbraw/zinc/14/47/45/936144745.db2.gz CCBBUKQWTGANMG-UHFFFAOYSA-N -1 2 264.344 3.293 20 30 CGEDLM CCC(CC)n1nccc1C(=O)C(C#N)c1ccccn1 ZINC000132628900 371189310 /nfs/dbraw/zinc/18/93/10/371189310.db2.gz PQQABJCSBAOWSI-ZDUSSCGKSA-N -1 2 282.347 3.129 20 30 CGEDLM N#CC[C@@H]1CCC[N@@H+](Cc2c(O)ccc(Cl)c2F)C1 ZINC000826861808 633438046 /nfs/dbraw/zinc/43/80/46/633438046.db2.gz KBEPGRDUEBNOLI-JTQLQIEISA-N -1 2 282.746 3.310 20 30 CGEDLM N#CC1=C(Nc2c(F)cc(F)c([O-])c2F)SCC1=O ZINC001176664214 809738900 /nfs/dbraw/zinc/73/89/00/809738900.db2.gz NODJUBVQQOAAFS-UHFFFAOYSA-N -1 2 286.234 3.192 20 30 CGEDLM CC(C)O[C@H]1C[C@@H](/[NH+]=C/c2ccccc2O)C1(C)C ZINC000274161736 328208666 /nfs/dbraw/zinc/20/86/66/328208666.db2.gz FOFWJMBWVFAYRF-BIJYSIMDSA-N -1 2 261.365 3.403 20 30 CGEDLM CC(C)O[C@H]1C[C@H](/[NH+]=C/c2ccccc2O)C1(C)C ZINC000274161741 328208796 /nfs/dbraw/zinc/20/87/96/328208796.db2.gz FOFWJMBWVFAYRF-VOSWBJTRSA-N -1 2 261.365 3.403 20 30 CGEDLM N#CC1=C(Nc2cc([O-])c(F)c(F)c2F)SCC1=O ZINC001249960339 805326422 /nfs/dbraw/zinc/32/64/22/805326422.db2.gz CCLWJFGWDUVVRT-UHFFFAOYSA-N -1 2 286.234 3.192 20 30 CGEDLM C#C[C@H]1CCC[N@@H+](Cc2cc(F)cc(Cl)c2O)C1 ZINC001237798641 819844847 /nfs/dbraw/zinc/84/48/47/819844847.db2.gz JSDHGQNAODBEDS-JTQLQIEISA-N -1 2 267.731 3.030 20 30 CGEDLM Cc1cc(NC2=C(C#N)C(=O)CS2)cc(C)c1C(=O)[O-] ZINC001216309897 815775827 /nfs/dbraw/zinc/77/58/27/815775827.db2.gz OAUZWHSJHYYHSJ-UHFFFAOYSA-N -1 2 288.328 3.384 20 30 CGEDLM N#Cc1ccc(C[N@@H+]2CCC[C@@H]2c2nccs2)c([O-])c1 ZINC001233386893 818606895 /nfs/dbraw/zinc/60/68/95/818606895.db2.gz MOQHGEZHQWBCFE-CYBMUJFWSA-N -1 2 285.372 3.057 20 30 CGEDLM N#Cc1cc(Nc2cc(F)c(O)c(F)c2)c([O-])cc1F ZINC001213386452 815274550 /nfs/dbraw/zinc/27/45/50/815274550.db2.gz DEDKEBZRWGEZDB-UHFFFAOYSA-N -1 2 280.205 3.130 20 30 CGEDLM O=C([O-])c1ccc(/C=C\C(=O)c2cc(Cl)ccc2O)o1 ZINC000833312078 601826097 /nfs/dbraw/zinc/82/60/97/601826097.db2.gz ISGXTXBOSDCJLY-DJWKRKHSSA-N -1 2 292.674 3.233 20 30 CGEDLM N#Cc1cc(Nc2cc(O)c(F)c(F)c2F)c([O-])cc1F ZINC001249965644 805332641 /nfs/dbraw/zinc/33/26/41/805332641.db2.gz FFGLJEIXCNZXED-UHFFFAOYSA-N -1 2 298.195 3.269 20 30 CGEDLM N#CC1=C(Nc2cc(F)c(F)c(C(=O)[O-])c2)SCC1=O ZINC001215459600 815521812 /nfs/dbraw/zinc/52/18/12/815521812.db2.gz RTFAQTXKXBJLNI-UHFFFAOYSA-N -1 2 296.254 3.045 20 30 CGEDLM N#CC1=C(Nc2c(F)cc(C(=O)[O-])cc2F)SCC1=O ZINC001215611903 815547291 /nfs/dbraw/zinc/54/72/91/815547291.db2.gz DDAIQVPEKQGAAZ-UHFFFAOYSA-N -1 2 296.254 3.045 20 30 CGEDLM Oc1ccc2ccccc2c1/C=[NH+]/C[C@@H]1CCOC1 ZINC000041701611 260184394 /nfs/dbraw/zinc/18/43/94/260184394.db2.gz VRMHZNMTABZUTQ-VAKHEIKFSA-N -1 2 255.317 3.001 20 30 CGEDLM O=C([O-])c1occc1/C=C\C(=O)c1cc(Cl)ccc1O ZINC000833094471 601825979 /nfs/dbraw/zinc/82/59/79/601825979.db2.gz IFONEVNFAKTIAR-IWQZZHSRSA-N -1 2 292.674 3.233 20 30 CGEDLM C[N@@H+](Cc1ccc(C#N)cc1)Cc1c(O)ccc(F)c1F ZINC001233334419 818584618 /nfs/dbraw/zinc/58/46/18/818584618.db2.gz GCWPAPHDIWLVQD-UHFFFAOYSA-N -1 2 288.297 3.174 20 30 CGEDLM CC(C)[N@H+](CCC#N)Cc1cccc(Br)c1O ZINC000768765929 627497462 /nfs/dbraw/zinc/49/74/62/627497462.db2.gz WHWVZCHRQMRGFL-UHFFFAOYSA-N -1 2 297.196 3.279 20 30 CGEDLM N#CC[C@@H]1CCC[N@@H+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000826861617 633437861 /nfs/dbraw/zinc/43/78/61/633437861.db2.gz HLWAMFDONHGUHY-JTQLQIEISA-N -1 2 282.746 3.310 20 30 CGEDLM C=C(C)C[C@@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)C(=C)C ZINC001234335030 818839737 /nfs/dbraw/zinc/83/97/37/818839737.db2.gz JOYNBCOOQIFSGI-CQSZACIVSA-N -1 2 298.275 3.448 20 30 CGEDLM C=C(C)C[C@@H](Oc1ccc(O[P@](=O)([O-])O)cc1)C(=C)C ZINC001234335030 818839740 /nfs/dbraw/zinc/83/97/40/818839740.db2.gz JOYNBCOOQIFSGI-CQSZACIVSA-N -1 2 298.275 3.448 20 30 CGEDLM N#CC[C@H]1CCC[N@@H+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000826861618 633438339 /nfs/dbraw/zinc/43/83/39/633438339.db2.gz HLWAMFDONHGUHY-SNVBAGLBSA-N -1 2 282.746 3.310 20 30 CGEDLM N#CC1=C(Nc2cccc(C=CC(=O)[O-])c2)SCC1=O ZINC001174494897 809042540 /nfs/dbraw/zinc/04/25/40/809042540.db2.gz KFESJXSEFUQUPY-SNAWJCMRSA-N -1 2 286.312 3.167 20 30 CGEDLM C=C[C@H](CCCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234335977 818839259 /nfs/dbraw/zinc/83/92/59/818839259.db2.gz NZDDVGKRQVEIII-LLVKDONJSA-N -1 2 286.264 3.282 20 30 CGEDLM C=C[C@H](CCCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234335977 818839262 /nfs/dbraw/zinc/83/92/62/818839262.db2.gz NZDDVGKRQVEIII-LLVKDONJSA-N -1 2 286.264 3.282 20 30 CGEDLM CCOc1ccc(/C=[NH+]\CCc2c(C)noc2C)c(O)c1 ZINC000730434119 572353228 /nfs/dbraw/zinc/35/32/28/572353228.db2.gz GGRCWGCUQRIHEX-YVLHZVERSA-N -1 2 288.347 3.057 20 30 CGEDLM CCOc1ccc(/C=[NH+]\C2CCSCC2)c(O)c1 ZINC000749748839 573029791 /nfs/dbraw/zinc/02/97/91/573029791.db2.gz QLGFVEBLEDUJBR-GDNBJRDFSA-N -1 2 265.378 3.105 20 30 CGEDLM Cc1noc([N-]c2c(Cl)ccc(O)c2F)c1C#N ZINC001214553841 815422434 /nfs/dbraw/zinc/42/24/34/815422434.db2.gz BZZATXXLNKHRHG-UHFFFAOYSA-N -1 2 267.647 3.096 20 30 CGEDLM Cc1cc(NC2=C(C#N)C(=O)CS2)cc(C(=O)[O-])c1 ZINC001211539489 814903815 /nfs/dbraw/zinc/90/38/15/814903815.db2.gz XJZBMVMQHSEGTB-UHFFFAOYSA-N -1 2 274.301 3.076 20 30 CGEDLM N#Cc1ccc(C[N@@H+]2CCc3c(Cl)cccc3C2)c(O)c1 ZINC001233387102 818607387 /nfs/dbraw/zinc/60/73/87/818607387.db2.gz UZFXHWMLGAKTOC-UHFFFAOYSA-N -1 2 298.773 3.476 20 30 CGEDLM [O-]c1c(F)cc(-c2cc(/C=N/O)ccc2F)cc1F ZINC001244097871 803185389 /nfs/dbraw/zinc/18/53/89/803185389.db2.gz SOMMXNDFPOLEKU-UBKPWBPPSA-N -1 2 267.206 3.285 20 30 CGEDLM Cc1ncc(CO)c(/C=[NH+]/CC[C@H](C)c2ccccc2)c1O ZINC000749748544 573029142 /nfs/dbraw/zinc/02/91/42/573029142.db2.gz HFCHTSJZPMCPII-MDBUFAAASA-N -1 2 298.386 3.201 20 30 CGEDLM O=C([O-])c1occc1/C=C/C(=O)c1cc(Cl)ccc1O ZINC000833094470 601825995 /nfs/dbraw/zinc/82/59/95/601825995.db2.gz IFONEVNFAKTIAR-HNQUOIGGSA-N -1 2 292.674 3.233 20 30 CGEDLM O=C(/C=C/c1cc(F)c([O-])c(F)c1)c1ccccc1O ZINC000156605241 622827261 /nfs/dbraw/zinc/82/72/61/622827261.db2.gz NNTLTBDKKXDZLP-AATRIKPKSA-N -1 2 276.238 3.272 20 30 CGEDLM N#CC1=C(Nc2ccc(C(=O)[O-])c(Cl)c2)SCC1=O ZINC001175316734 809352864 /nfs/dbraw/zinc/35/28/64/809352864.db2.gz ZEBXXTNFEDMHEE-UHFFFAOYSA-N -1 2 294.719 3.421 20 30 CGEDLM C[N@@H+](Cc1ccc(C#N)cc1O)Cc1cccc(F)c1F ZINC001233387227 818607719 /nfs/dbraw/zinc/60/77/19/818607719.db2.gz AKUOVPZQXOWLJA-UHFFFAOYSA-N -1 2 288.297 3.174 20 30 CGEDLM C=CCC[C@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234336247 818839766 /nfs/dbraw/zinc/83/97/66/818839766.db2.gz QJWDPABHRMTFON-NSHDSACASA-N -1 2 286.264 3.282 20 30 CGEDLM C=CCC[C@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234336247 818839771 /nfs/dbraw/zinc/83/97/71/818839771.db2.gz QJWDPABHRMTFON-NSHDSACASA-N -1 2 286.264 3.282 20 30 CGEDLM C[N@H+](Cc1cccc(C#N)c1)Cc1ccc(O)c(F)c1F ZINC001140892424 804541578 /nfs/dbraw/zinc/54/15/78/804541578.db2.gz MLCPYRJXKSDIRC-UHFFFAOYSA-N -1 2 288.297 3.174 20 30 CGEDLM CCC(CC)n1nccc1C(=O)C(C#N)c1ccccn1 ZINC000132629135 371189441 /nfs/dbraw/zinc/18/94/41/371189441.db2.gz PQQABJCSBAOWSI-CYBMUJFWSA-N -1 2 282.347 3.129 20 30 CGEDLM O=C(/C=C\c1cc(F)c([O-])c(F)c1)c1ccccc1O ZINC000255380992 618244680 /nfs/dbraw/zinc/24/46/80/618244680.db2.gz NNTLTBDKKXDZLP-WAYWQWQTSA-N -1 2 276.238 3.272 20 30 CGEDLM Cc1ccc(NC2=C(C#N)C(=O)CS2)cc1C(=O)[O-] ZINC001211597286 814915139 /nfs/dbraw/zinc/91/51/39/814915139.db2.gz WNZOQGIHQGTVMQ-UHFFFAOYSA-N -1 2 274.301 3.076 20 30 CGEDLM O=C(/C=C/c1ccc(O)c(Cl)c1)c1ccc(O)cc1[O-] ZINC000156630394 622831807 /nfs/dbraw/zinc/83/18/07/622831807.db2.gz ROHDVIDCQSNCQQ-ORCRQEGFSA-N -1 2 290.702 3.353 20 30 CGEDLM CC(C)[N@@H+](CCC#N)Cc1cc(Cl)c(F)cc1O ZINC000816491270 631991928 /nfs/dbraw/zinc/99/19/28/631991928.db2.gz GLWQNMOIKILZQX-UHFFFAOYSA-N -1 2 270.735 3.309 20 30 CGEDLM N#CC1=C(Nc2cc(Cl)cc(C(=O)[O-])c2)SCC1=O ZINC001211960992 814961615 /nfs/dbraw/zinc/96/16/15/814961615.db2.gz REJAACFZCBEZLO-UHFFFAOYSA-N -1 2 294.719 3.421 20 30 CGEDLM O=C1C=C(Nc2cc([S-])cc(S)c2)CCC1 ZINC001163457772 806765553 /nfs/dbraw/zinc/76/55/53/806765553.db2.gz BSPOEUICLBNWCC-UHFFFAOYSA-N -1 2 251.376 3.313 20 30 CGEDLM C=C(C)C[C@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)C(=C)C ZINC001234335029 818838745 /nfs/dbraw/zinc/83/87/45/818838745.db2.gz JOYNBCOOQIFSGI-AWEZNQCLSA-N -1 2 298.275 3.448 20 30 CGEDLM C=C(C)C[C@H](Oc1ccc(O[P@](=O)([O-])O)cc1)C(=C)C ZINC001234335029 818838753 /nfs/dbraw/zinc/83/87/53/818838753.db2.gz JOYNBCOOQIFSGI-AWEZNQCLSA-N -1 2 298.275 3.448 20 30 CGEDLM C[C@H](CC/[NH+]=C\c1ccc(O)c(O)c1O)c1ccccc1 ZINC000749748558 573029632 /nfs/dbraw/zinc/02/96/32/573029632.db2.gz HNVHTVWCFSPILZ-OTWJJXBCSA-N -1 2 285.343 3.416 20 30 CGEDLM Cc1ccc(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)c(O)c1 ZINC000757475474 626782332 /nfs/dbraw/zinc/78/23/32/626782332.db2.gz KOADMOAJSPTNDK-ZZXKWVIFSA-N -1 2 299.282 3.211 20 30 CGEDLM N#CC1=C(Nc2ccc(C(=O)[O-])c(F)c2F)SCC1=O ZINC001212511763 815044329 /nfs/dbraw/zinc/04/43/29/815044329.db2.gz DTCGWAQVQXAYGC-UHFFFAOYSA-N -1 2 296.254 3.045 20 30 CGEDLM C=C(CC)CSc1nc(=O)cc(O)n1C1CCCC1 ZINC000358662847 381322396 /nfs/dbraw/zinc/32/23/96/381322396.db2.gz HZPSXFYVOVGAMH-UHFFFAOYSA-N -1 2 280.393 3.122 20 30 CGEDLM N#Cc1c([O-])csc1Nc1cccc(O)c1Cl ZINC001210853836 814650677 /nfs/dbraw/zinc/65/06/77/814650677.db2.gz MFEBFRLEXVTSJG-UHFFFAOYSA-N -1 2 266.709 3.428 20 30 CGEDLM Oc1c(F)cc(Cl)cc1C[NH+]1CCC(S)CC1 ZINC001237622668 819788234 /nfs/dbraw/zinc/78/82/34/819788234.db2.gz WPCZWBGPXOJBPO-UHFFFAOYSA-N -1 2 275.776 3.079 20 30 CGEDLM N#CC[C@H]1CCC[N@@H+](Cc2c(O)ccc(Cl)c2F)C1 ZINC000826861809 633438370 /nfs/dbraw/zinc/43/83/70/633438370.db2.gz KBEPGRDUEBNOLI-SNVBAGLBSA-N -1 2 282.746 3.310 20 30 CGEDLM CC(C)O[C@@H]1C[C@@H](/[NH+]=C/c2ccccc2O)C1(C)C ZINC000274161740 328208701 /nfs/dbraw/zinc/20/87/01/328208701.db2.gz FOFWJMBWVFAYRF-SBSYXSKNSA-N -1 2 261.365 3.403 20 30 CGEDLM C[C@@H](CC/[NH+]=C/c1ccc(O)c(O)c1O)c1ccccc1 ZINC000749748553 573029208 /nfs/dbraw/zinc/02/92/08/573029208.db2.gz HNVHTVWCFSPILZ-HWQJWEFDSA-N -1 2 285.343 3.416 20 30 CGEDLM Cc1ncc(CO)c(/C=[NH+]\CC[C@H](C)c2ccccc2)c1O ZINC000749748541 573029506 /nfs/dbraw/zinc/02/95/06/573029506.db2.gz HFCHTSJZPMCPII-JFENUBAZSA-N -1 2 298.386 3.201 20 30 CGEDLM N#CC1=C(Nc2ccc(F)c(C(=O)[O-])c2F)SCC1=O ZINC001215270290 815501760 /nfs/dbraw/zinc/50/17/60/815501760.db2.gz SIMRGMDPYDRYEW-UHFFFAOYSA-N -1 2 296.254 3.045 20 30 CGEDLM CC[N@@H+](Cc1cc(C#N)ccc1O)Cc1ccccc1F ZINC001232677136 818416524 /nfs/dbraw/zinc/41/65/24/818416524.db2.gz BDQWUAUODMFIAP-UHFFFAOYSA-N -1 2 284.334 3.425 20 30 CGEDLM N#Cc1ccc(O)c(C[N@@H+]2CCCC[C@H]2c2cccnc2)c1 ZINC001232679552 818417639 /nfs/dbraw/zinc/41/76/39/818417639.db2.gz NPUSKBWWJRAWAW-KRWDZBQOSA-N -1 2 293.370 3.386 20 30 CGEDLM C=CC[C@@H](CCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234331929 818839849 /nfs/dbraw/zinc/83/98/49/818839849.db2.gz KYRCBJLGCXBTOV-NSHDSACASA-N -1 2 286.264 3.282 20 30 CGEDLM C=CC[C@@H](CCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234331929 818839857 /nfs/dbraw/zinc/83/98/57/818839857.db2.gz KYRCBJLGCXBTOV-NSHDSACASA-N -1 2 286.264 3.282 20 30 CGEDLM C#CC[N@H+](Cc1ccccc1)Cc1cc(F)cc(F)c1O ZINC001462215981 937626052 /nfs/dbraw/zinc/62/60/52/937626052.db2.gz NQCXGMUNXYGCEB-UHFFFAOYSA-N -1 2 287.309 3.306 20 30 CGEDLM N#CC1=C(Nc2ccc(CCC(=O)[O-])cc2)SCC1=O ZINC001213623373 815312484 /nfs/dbraw/zinc/31/24/84/815312484.db2.gz JBAIVRGCOCYACP-UHFFFAOYSA-N -1 2 288.328 3.086 20 30 CGEDLM C=C[C@@H](CCCC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234335978 818838789 /nfs/dbraw/zinc/83/87/89/818838789.db2.gz NZDDVGKRQVEIII-NSHDSACASA-N -1 2 286.264 3.282 20 30 CGEDLM C=C[C@@H](CCCC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234335978 818838793 /nfs/dbraw/zinc/83/87/93/818838793.db2.gz NZDDVGKRQVEIII-NSHDSACASA-N -1 2 286.264 3.282 20 30 CGEDLM N#C[C@@H]1CCC[N@@H+](Cc2cc(F)c(Cl)cc2O)CC1 ZINC001237948725 819892421 /nfs/dbraw/zinc/89/24/21/819892421.db2.gz HFKONPFDGSBLSJ-SNVBAGLBSA-N -1 2 282.746 3.310 20 30 CGEDLM N#Cc1cc(Nc2cc(F)c(O)cc2F)c([O-])cc1F ZINC001215576267 815539612 /nfs/dbraw/zinc/53/96/12/815539612.db2.gz RMTDKSUVQQNAHN-UHFFFAOYSA-N -1 2 280.205 3.130 20 30 CGEDLM CC[C@@H]([NH2+]Cc1ccn(C(C)C)n1)c1cccc(C#N)c1O ZINC000925107206 638454286 /nfs/dbraw/zinc/45/42/86/638454286.db2.gz RZDWUCMZQAIPNC-MRXNPFEDSA-N -1 2 298.390 3.282 20 30 CGEDLM N#Cc1ccc(O)c(C[N@H+](Cc2ccco2)C2CC2)c1 ZINC001232678290 818418043 /nfs/dbraw/zinc/41/80/43/818418043.db2.gz TWHMAXHGXZVHOL-UHFFFAOYSA-N -1 2 268.316 3.021 20 30 CGEDLM C[N@@H+](Cc1cccc(C#N)c1)Cc1ccc(F)c(F)c1O ZINC001233078991 818518595 /nfs/dbraw/zinc/51/85/95/818518595.db2.gz RGAGJSFJBIGTSO-UHFFFAOYSA-N -1 2 288.297 3.174 20 30 CGEDLM O=C([O-])c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)o1 ZINC000833312079 601826053 /nfs/dbraw/zinc/82/60/53/601826053.db2.gz ISGXTXBOSDCJLY-GORDUTHDSA-N -1 2 292.674 3.233 20 30 CGEDLM N#Cc1ccc(C[N@@H+]2CCc3cc(Cl)ccc3C2)c(O)c1 ZINC001233386812 818606693 /nfs/dbraw/zinc/60/66/93/818606693.db2.gz JUPMLZWCZBTYRX-UHFFFAOYSA-N -1 2 298.773 3.476 20 30 CGEDLM Cc1ncc(CO)c(/C=[NH+]/CC[C@@H](C)c2ccccc2)c1O ZINC000749748546 573029859 /nfs/dbraw/zinc/02/98/59/573029859.db2.gz HFCHTSJZPMCPII-OTGIAGGSSA-N -1 2 298.386 3.201 20 30 CGEDLM CCOc1ccc(/C=[NH+]/C2CCSCC2)c(O)c1 ZINC000749748840 573029842 /nfs/dbraw/zinc/02/98/42/573029842.db2.gz QLGFVEBLEDUJBR-XNTDXEJSSA-N -1 2 265.378 3.105 20 30 CGEDLM Cc1cc(NC2=C(C#N)C(=O)CS2)ccc1C(=O)[O-] ZINC001211652839 814926299 /nfs/dbraw/zinc/92/62/99/814926299.db2.gz PWBDDXVMXJFFJL-UHFFFAOYSA-N -1 2 274.301 3.076 20 30 CGEDLM Cc1c(F)cc(C(=O)[O-])cc1NC1=C(C#N)C(=O)CS1 ZINC001210006799 814239673 /nfs/dbraw/zinc/23/96/73/814239673.db2.gz HPEPPHJFRQSKKY-UHFFFAOYSA-N -1 2 292.291 3.215 20 30 CGEDLM N#Cc1ccc(C[N@@H+]2CCc3cccc(Cl)c3C2)c(O)c1 ZINC001233387777 818607773 /nfs/dbraw/zinc/60/77/73/818607773.db2.gz XXCIAXBBQUOGHW-UHFFFAOYSA-N -1 2 298.773 3.476 20 30 CGEDLM N#CC[C@H]1CCC[N@@H+](Cc2cccc(Cl)c2O)C1 ZINC000826861525 633437951 /nfs/dbraw/zinc/43/79/51/633437951.db2.gz GLWRBOYHOTYTGX-LLVKDONJSA-N -1 2 264.756 3.171 20 30 CGEDLM C[N@H+](Cc1ccc(C#N)cc1)Cc1ccc(O)c(F)c1F ZINC001140890637 804543392 /nfs/dbraw/zinc/54/33/92/804543392.db2.gz KFWDOWWLGRCCMP-UHFFFAOYSA-N -1 2 288.297 3.174 20 30 CGEDLM C=CCC(CC=C)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234341551 818841751 /nfs/dbraw/zinc/84/17/51/818841751.db2.gz ZGCOOFGWXIELOP-UHFFFAOYSA-N -1 2 284.248 3.058 20 30 CGEDLM C=CCC(CC=C)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234341551 818841755 /nfs/dbraw/zinc/84/17/55/818841755.db2.gz ZGCOOFGWXIELOP-UHFFFAOYSA-N -1 2 284.248 3.058 20 30 CGEDLM C=C[C@@H]1C[C@@]1(Nc1cc([S-])cc(S)c1)C(=O)OCC ZINC001170922281 807935745 /nfs/dbraw/zinc/93/57/45/807935745.db2.gz JESQVCXRJWLDSK-OTYXRUKQSA-N -1 2 295.429 3.184 20 30 CGEDLM Cc1nc(CC/[NH+]=C/c2ccccc2O)sc1C ZINC000121536832 392414373 /nfs/dbraw/zinc/41/43/73/392414373.db2.gz YJRSSDRIIHBMKM-OQLLNIDSSA-N -1 2 260.362 3.127 20 30 CGEDLM N#CC1(CNc2cc([S-])cc(S)c2)CCC1 ZINC001162414352 806582656 /nfs/dbraw/zinc/58/26/56/806582656.db2.gz AATXUFVBABHLBD-UHFFFAOYSA-N -1 2 250.392 3.370 20 30 CGEDLM N#CC1=C(Nc2ccc(C=CC(=O)[O-])cc2)SCC1=O ZINC001176588814 809724636 /nfs/dbraw/zinc/72/46/36/809724636.db2.gz HRCWJUDTQRGYHA-ZZXKWVIFSA-N -1 2 286.312 3.167 20 30 CGEDLM Cc1cc(C(=O)[O-])ccc1NC1=C(C#N)C(=O)CS1 ZINC001211618485 814918451 /nfs/dbraw/zinc/91/84/51/814918451.db2.gz AYAQOFARQPYDBK-UHFFFAOYSA-N -1 2 274.301 3.076 20 30 CGEDLM C=CCC[C@@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234336246 818839247 /nfs/dbraw/zinc/83/92/47/818839247.db2.gz QJWDPABHRMTFON-LLVKDONJSA-N -1 2 286.264 3.282 20 30 CGEDLM C=CCC[C@@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234336246 818839249 /nfs/dbraw/zinc/83/92/49/818839249.db2.gz QJWDPABHRMTFON-LLVKDONJSA-N -1 2 286.264 3.282 20 30 CGEDLM C=C[C@H]1C[C@@]1(Nc1cc([S-])cc(S)c1)C(=O)OCC ZINC001170922283 807935919 /nfs/dbraw/zinc/93/59/19/807935919.db2.gz JESQVCXRJWLDSK-XPTSAGLGSA-N -1 2 295.429 3.184 20 30 CGEDLM N#Cc1cc(Nc2c(F)cc(F)c(O)c2F)c([O-])cc1F ZINC001176671062 809739379 /nfs/dbraw/zinc/73/93/79/809739379.db2.gz RZASVEZXOWSSPB-UHFFFAOYSA-N -1 2 298.195 3.269 20 30 CGEDLM N#Cc1ccc(O)c(C[N@@H+]2CCSc3ccccc3C2)c1 ZINC001232678110 818417935 /nfs/dbraw/zinc/41/79/35/818417935.db2.gz PWJGEKOCMSEYLF-UHFFFAOYSA-N -1 2 296.395 3.372 20 30 CGEDLM