smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#Cc1cc(Cl)cc(Cl)c1[O-] 35271876 166041103 /nfs/dbraw/zinc/04/11/03/166041103.db2.gz PSGNSMRWNCFDEF-UHFFFAOYSA-N -1 0 187.025 2.680 10 30 AFEERM C/C(=N/O)c1ccccc1Cl 100067329 166053092 /nfs/dbraw/zinc/05/30/92/166053092.db2.gz MBKGQYQOTXYSRQ-POHAHGRESA-N -1 0 169.611 2.538 10 30 AFEERM C/C(=N/O)c1cc2ccccc2o1 100067385 166053526 /nfs/dbraw/zinc/05/35/26/166053526.db2.gz ODADWVAESHXVQX-XFFZJAGNSA-N -1 0 175.187 2.631 10 30 AFEERM C/C(=N/O)c1oc2ccccc2c1C 100059101 166054057 /nfs/dbraw/zinc/05/40/57/166054057.db2.gz LYXPVBXCEATBBO-WQLSENKSSA-N -1 0 189.214 2.939 10 30 AFEERM C=C(C)/C(=C/C(=O)[O-])c1ccccc1 75578496 166111793 /nfs/dbraw/zinc/11/17/93/166111793.db2.gz KCQVUKRFBYXXEU-FLIBITNWSA-N -1 0 188.226 2.731 10 30 AFEERM C=C(C)C[C@@H](C/C=C/C)C(=O)[O-] 75556649 166124401 /nfs/dbraw/zinc/12/44/01/166124401.db2.gz LJVBEQVFJJEICD-XNPJLODASA-N -1 0 168.236 2.620 10 30 AFEERM C=C(C)C[C@]1(C)SC([O-])=C(C)C1=O 101408968 166124503 /nfs/dbraw/zinc/12/45/03/166124503.db2.gz PJCWGZUEZKZUFQ-JTQLQIEISA-N -1 0 198.287 2.817 10 30 AFEERM C=C(C)C[C@H](C/C=C/C)C(=O)[O-] 75556646 166125163 /nfs/dbraw/zinc/12/51/63/166125163.db2.gz LJVBEQVFJJEICD-MOVJSRMASA-N -1 0 168.236 2.620 10 30 AFEERM C=C(C)C[C@H](C(=O)[O-])c1ccccc1 75579836 166125247 /nfs/dbraw/zinc/12/52/47/166125247.db2.gz WONIFAYJBXOOIQ-NSHDSACASA-N -1 0 190.242 2.821 10 30 AFEERM C=C(C)C[C@@]1(C)SC(=O)C(C)=C1[O-] 100039415 166125276 /nfs/dbraw/zinc/12/52/76/166125276.db2.gz IWAXOLIIVJRBSZ-SNVBAGLBSA-N -1 0 198.287 2.817 10 30 AFEERM C=C(C)C[C@@H](C(=O)[O-])c1ccccc1 75579837 166125803 /nfs/dbraw/zinc/12/58/03/166125803.db2.gz WONIFAYJBXOOIQ-LLVKDONJSA-N -1 0 190.242 2.821 10 30 AFEERM C=C(C)C[C@]1(C)SC(=O)C(C)=C1[O-] 100039416 166125961 /nfs/dbraw/zinc/12/59/61/166125961.db2.gz IWAXOLIIVJRBSZ-JTQLQIEISA-N -1 0 198.287 2.817 10 30 AFEERM C=C(C)C[C@@]1(C)SC([O-])=C(C)C1=O 101408971 166126309 /nfs/dbraw/zinc/12/63/09/166126309.db2.gz PJCWGZUEZKZUFQ-SNVBAGLBSA-N -1 0 198.287 2.817 10 30 AFEERM C=C(C)[C@H](CC=C(C)C)C(=O)[O-] 33505636 166129117 /nfs/dbraw/zinc/12/91/17/166129117.db2.gz NNVQOMNUZSZZAL-VIFPVBQESA-N -1 0 168.236 2.620 10 30 in-vitro AFEERM C=C(C)c1cc(C)c(C(=O)[O-])s1 75576028 166131898 /nfs/dbraw/zinc/13/18/98/166131898.db2.gz ZSJXDIXIFFPBNJ-UHFFFAOYSA-N -1 0 182.244 2.788 10 30 AFEERM C=C(C)c1cccc([C@@H](C)C(=O)[O-])c1 39120474 166132272 /nfs/dbraw/zinc/13/22/72/166132272.db2.gz ULMIEFRMUDVNPX-SECBINFHSA-N -1 0 190.242 2.908 10 30 AFEERM C=C(CC(=O)[O-])[C@H]1CC=C(C)CC1 75570142 166132340 /nfs/dbraw/zinc/13/23/40/166132340.db2.gz QCTTUMDTBDJCMQ-JTQLQIEISA-N -1 0 180.247 2.764 10 30 AFEERM C=C(CC(=O)[O-])c1ccc(Cl)cc1 75599559 166132670 /nfs/dbraw/zinc/13/26/70/166132670.db2.gz BAMWGKUPGNZGOM-UHFFFAOYSA-N -1 0 196.633 2.828 10 30 AFEERM C=C(C)c1cccc([C@H](C)C(=O)[O-])c1 39120472 166133106 /nfs/dbraw/zinc/13/31/06/166133106.db2.gz ULMIEFRMUDVNPX-VIFPVBQESA-N -1 0 190.242 2.908 10 30 AFEERM C=C(CC(=O)[O-])[C@@H]1CC=C(C)CC1 75570143 166133141 /nfs/dbraw/zinc/13/31/41/166133141.db2.gz QCTTUMDTBDJCMQ-SNVBAGLBSA-N -1 0 180.247 2.764 10 30 AFEERM C=C/C=C/[C@@]1(C)SC(=O)C(C)=C1[O-] 13678514 166141054 /nfs/dbraw/zinc/14/10/54/166141054.db2.gz TXGVAQMIEXZDPM-BRAIEQGRSA-N -1 0 196.271 2.593 10 30 in-vivo AFEERM C=C/C(C)=C/[C@]1(C)SC(=O)C=C1[O-] 9133183 166141482 /nfs/dbraw/zinc/14/14/82/166141482.db2.gz KTIHHBYQAPHEJW-FGEFZZPRSA-N -1 0 196.271 2.593 10 30 AFEERM C=C/C=C/[C@]1(C)SC(=O)C(C)=C1[O-] 13678516 166142016 /nfs/dbraw/zinc/14/20/16/166142016.db2.gz TXGVAQMIEXZDPM-PORFMDCZSA-N -1 0 196.271 2.593 10 30 AFEERM C=C/C(C)=C/[C@@]1(C)SC(=O)C=C1[O-] 4846231 166142031 /nfs/dbraw/zinc/14/20/31/166142031.db2.gz KTIHHBYQAPHEJW-VQCYPWCPSA-N -1 0 196.271 2.593 10 30 AFEERM C=C/C(C)=C\[C@]1(C)SC(=O)C=C1[O-] 34603634 166142389 /nfs/dbraw/zinc/14/23/89/166142389.db2.gz KTIHHBYQAPHEJW-GFVADAIESA-N -1 0 196.271 2.593 10 30 AFEERM C=C/C(C)=C\[C@@]1(C)SC(=O)C=C1[O-] 34603633 166142920 /nfs/dbraw/zinc/14/29/20/166142920.db2.gz KTIHHBYQAPHEJW-JYESYGNLSA-N -1 0 196.271 2.593 10 30 AFEERM C=C1CC[C@](CC(C)C)(C(=O)[O-])C1 141461020 166146000 /nfs/dbraw/zinc/14/60/00/166146000.db2.gz NZFSGGAIEXWGQJ-LLVKDONJSA-N -1 0 182.263 2.844 10 30 AFEERM C=C1CC[C@@](CC(C)C)(C(=O)[O-])C1 141461225 166146037 /nfs/dbraw/zinc/14/60/37/166146037.db2.gz NZFSGGAIEXWGQJ-NSHDSACASA-N -1 0 182.263 2.844 10 30 AFEERM C=C1CC[C@@](CCC)(C(=O)[O-])C1 222901275 166146480 /nfs/dbraw/zinc/14/64/80/166146480.db2.gz GMAIFHFXGLLBIB-SNVBAGLBSA-N -1 0 168.236 2.598 10 30 AFEERM C=C1CC[C@](CCC)(C(=O)[O-])C1 222901225 166147511 /nfs/dbraw/zinc/14/75/11/166147511.db2.gz GMAIFHFXGLLBIB-JTQLQIEISA-N -1 0 168.236 2.598 10 30 AFEERM C=CC[C@@](C)(C(=O)[O-])c1ccccc1 75579834 166202438 /nfs/dbraw/zinc/20/24/38/166202438.db2.gz QUCYXLGAOFZLLL-GFCCVEGCSA-N -1 0 190.242 2.605 10 30 AFEERM C=CC[C@](C)(C(=O)[O-])c1ccccc1 75579835 166205141 /nfs/dbraw/zinc/20/51/41/166205141.db2.gz QUCYXLGAOFZLLL-LBPRGKRZSA-N -1 0 190.242 2.605 10 30 AFEERM C=CCc1cc(Cl)ccc1C(=O)[O-] 75599574 166207069 /nfs/dbraw/zinc/20/70/69/166207069.db2.gz LBYXBQNLFBOYNM-UHFFFAOYSA-N -1 0 196.633 2.767 10 30 AFEERM C=C[C@](C)(Cc1ccccc1)C(=O)[O-] 36438353 166222033 /nfs/dbraw/zinc/22/20/33/166222033.db2.gz CVUXKGMBXIMRJH-GFCCVEGCSA-N -1 0 190.242 2.506 10 30 AFEERM CC(=O)C(C)=C([O-])c1ccccc1 105335342 166232215 /nfs/dbraw/zinc/23/22/15/166232215.db2.gz GDWVSAPMTMAVSE-FLIBITNWSA-N -1 0 176.215 2.565 10 30 AFEERM CCCC[C@H](CC)C[C@H](C#N)C(=O)[O-] 71605751 166925121 /nfs/dbraw/zinc/92/51/21/166925121.db2.gz XGBCPVLLVHYGMF-VHSXEESVSA-N -1 0 197.278 2.817 10 30 AFEERM CC(C#N)=C([O-])c1cc2ccccc2o1 36931602 168320905 /nfs/dbraw/zinc/32/09/05/168320905.db2.gz JPIUHUHDWXYNGY-QMMMGPOBSA-N -1 0 199.209 2.775 10 30 AFEERM N#Cc1cc(O)cc(-c2ccco2)c1 65341268 169117952 /nfs/dbraw/zinc/11/79/52/169117952.db2.gz VVSAXHNNLDTMHO-UHFFFAOYSA-N -1 0 185.182 2.524 10 30 AFEERM N#Cc1cccc2[n-]c(=S)sc12 90567890 169125541 /nfs/dbraw/zinc/12/55/41/169125541.db2.gz CKLJPTQMTLQHTM-UHFFFAOYSA-N -1 0 192.268 2.831 10 30 AFEERM [O-]/N=C\c1ccccc1C(F)(F)F 100237492 169314991 /nfs/dbraw/zinc/31/49/91/169314991.db2.gz GBZLIAANNYDSOB-XGICHPGQSA-N -1 0 189.136 2.514 10 30 AFEERM O=CC1=C([O-])c2ccccc2CCC1 33754355 169364650 /nfs/dbraw/zinc/36/46/50/169364650.db2.gz QAQKFPLTAXDACH-NTMALXAHSA-N -1 0 188.226 2.648 10 30 AFEERM CCCCCCCC(=O)[S-] 2047528 171004312 /nfs/dbraw/zinc/00/43/12/171004312.db2.gz PDEYSNPCEJMIMW-UHFFFAOYSA-N -1 0 160.282 2.803 10 30 AFEERM C=C[C@@](C)(Cc1ccccc1)C(=O)[O-] 36438352 171023118 /nfs/dbraw/zinc/02/31/18/171023118.db2.gz CVUXKGMBXIMRJH-LBPRGKRZSA-N -1 0 190.242 2.506 10 30 AFEERM CCC/C=N\c1ccc(C(=O)[O-])cc1 39083607 171073661 /nfs/dbraw/zinc/07/36/61/171073661.db2.gz CTXTUTXWVIRAPJ-WQLSENKSSA-N -1 0 191.230 2.887 10 30 AFEERM C=C(Cc1ccc(Cl)cc1)C(=O)[O-] 39350340 171079093 /nfs/dbraw/zinc/07/90/93/171079093.db2.gz SRLUXBJJZXPKJG-UHFFFAOYSA-N -1 0 196.633 2.523 10 30 AFEERM CC(=O)/C=C/c1ccc(O)c(Cl)c1 62153350 171102933 /nfs/dbraw/zinc/10/29/33/171102933.db2.gz RRHPQDJWLFGPBX-NSCUHMNNSA-N -1 0 196.633 2.648 10 30 AFEERM CC(C)/C=C/C(=O)c1ccccc1[O-] 75579730 171114389 /nfs/dbraw/zinc/11/43/89/171114389.db2.gz TUYKDJKSZNBUBB-BQYQJAHWSA-N -1 0 190.242 2.787 10 30 AFEERM CC=CC(=O)C=C([O-])c1ccccc1 105705140 171149580 /nfs/dbraw/zinc/14/95/80/171149580.db2.gz LOCBSMWCKLUAGV-OWFRFYPISA-N -1 0 188.226 2.731 10 30 AFEERM CCCCCCCCC#CC(=O)[O-] 1565362 171163023 /nfs/dbraw/zinc/16/30/23/171163023.db2.gz FSHGKCLIZVPYIQ-UHFFFAOYSA-N -1 0 182.263 2.825 10 30 AFEERM O=C1C=Cc2c(O)ccc3cccc1c23 103209312 171164427 /nfs/dbraw/zinc/16/44/27/171164427.db2.gz STZGIGNSYFWIDD-UHFFFAOYSA-N -1 0 196.205 2.755 10 30 AFEERM C=C(C)[C@@H](CC=C(C)C)C(=O)[O-] 33505637 171184637 /nfs/dbraw/zinc/18/46/37/171184637.db2.gz NNVQOMNUZSZZAL-SECBINFHSA-N -1 0 168.236 2.620 10 30 in-vitro AFEERM CCC#CCCCCCCC(=O)[O-] 33822248 171184714 /nfs/dbraw/zinc/18/47/14/171184714.db2.gz DLPZDPDRDROAGT-UHFFFAOYSA-N -1 0 182.263 2.825 10 30 AFEERM N#Cc1oc2cc(Cl)ccc2c1[O-] 105602260 171188972 /nfs/dbraw/zinc/18/89/72/171188972.db2.gz MDPZUTWQXHZBPW-UHFFFAOYSA-N -1 0 193.589 2.663 10 30 AFEERM [O-]/N=C(\Cl)C1(Cl)CCCCC1 59246226 171197039 /nfs/dbraw/zinc/19/70/39/171197039.db2.gz JUIFMNNVNHGMEF-POHAHGRESA-N -1 0 196.077 2.955 10 30 AFEERM O=CCC(=O)c1ccc(Cl)cc1 100471825 171197682 /nfs/dbraw/zinc/19/76/82/171197682.db2.gz HUSXKTNWVOVXOI-WAYWQWQTSA-N -1 0 182.606 2.594 10 30 AFEERM [O-]/N=C(/Cl)c1ccccc1Cl 101152569 171211135 /nfs/dbraw/zinc/21/11/35/171211135.db2.gz OXNDXWTURCMXJF-JXMROGBWSA-N -1 0 190.029 2.715 10 30 AFEERM C=C(C)c1ccc(F)cc1O 584638442 346738230 /nfs/dbraw/zinc/73/82/30/346738230.db2.gz XJXSUQPEFSKUTO-UHFFFAOYSA-N -1 0 152.168 2.564 10 30 AFEERM C=C(CCC(=O)[O-])c1ccccc1 139095609 325623406 /nfs/dbraw/zinc/62/34/06/325623406.db2.gz AAOMVBNPPKGQPO-UHFFFAOYSA-N -1 0 176.215 2.565 10 30 AFEERM Oc1ccccc1/N=C/c1ccncc1 40551 342924859 /nfs/dbraw/zinc/92/48/59/342924859.db2.gz SBWUIFNTUYHYAC-NTEUORMPSA-N -1 0 198.225 2.538 10 30 AFEERM N#Cc1c(Cl)cc([O-])cc1Cl 2027157 342967281 /nfs/dbraw/zinc/96/72/81/342967281.db2.gz KEVQPVCRSMUYCT-UHFFFAOYSA-N -1 0 188.013 2.571 10 30 AFEERM C=C[C@@H](CC(=O)[O-])c1ccc(F)cc1 35077344 343127348 /nfs/dbraw/zinc/12/73/48/343127348.db2.gz HIZWENKMFXSYOS-QMMMGPOBSA-N -1 0 194.205 2.570 10 30 AFEERM N#Cc1ccc(Cl)cc1[S-] 62784843 343380062 /nfs/dbraw/zinc/38/00/62/343380062.db2.gz BVQCRCHSFBBKIM-UHFFFAOYSA-N -1 0 169.636 2.500 10 30 AFEERM CCCC[C@@H](CC)C[C@H](C#N)C(=O)[O-] 71605749 343556299 /nfs/dbraw/zinc/55/62/99/343556299.db2.gz XGBCPVLLVHYGMF-NXEZZACHSA-N -1 0 197.278 2.817 10 30 AFEERM CCCC[C@H](CC)C[C@@H](C#N)C(=O)[O-] 71605748 343556451 /nfs/dbraw/zinc/55/64/51/343556451.db2.gz XGBCPVLLVHYGMF-UWVGGRQHSA-N -1 0 197.278 2.817 10 30 AFEERM CCCC[C@@H](CC)C[C@@H](C#N)C(=O)[O-] 71605747 343556603 /nfs/dbraw/zinc/55/66/03/343556603.db2.gz XGBCPVLLVHYGMF-ZJUUUORDSA-N -1 0 197.278 2.817 10 30 AFEERM CCCCCCCC[P@@H](=O)[O-] 82110857 343595505 /nfs/dbraw/zinc/59/55/05/343595505.db2.gz OHEMLAUGLPRNIV-UHFFFAOYSA-N -1 0 178.212 2.814 10 30 AFEERM C=CC[C@@H](C(=O)[O-])c1cccc(F)c1 83822481 343624670 /nfs/dbraw/zinc/62/46/70/343624670.db2.gz GPHJUKMHGJXMKA-SNVBAGLBSA-N -1 0 194.205 2.570 10 30 AFEERM C=CC[C@H](C(=O)[O-])c1cccc(F)c1 83822479 343624729 /nfs/dbraw/zinc/62/47/29/343624729.db2.gz GPHJUKMHGJXMKA-JTQLQIEISA-N -1 0 194.205 2.570 10 30 AFEERM CCc1ccc(C([O-])=CC=O)cc1 101340719 343723509 /nfs/dbraw/zinc/72/35/09/343723509.db2.gz IRQYAUFMCHIQHI-FPLPWBNLSA-N -1 0 176.215 2.503 10 30 AFEERM O=CC1=C([O-])c2ccc(Cl)cc2C1 127689955 343817183 /nfs/dbraw/zinc/81/71/83/343817183.db2.gz CACHCKLJBWWXJR-ALCCZGGFSA-N -1 0 194.617 2.521 10 30 AFEERM C=C[C@@](C)(CCCCC)C(=O)[O-] 138480233 343988857 /nfs/dbraw/zinc/98/88/57/343988857.db2.gz VDINZXATKMDNLA-JTQLQIEISA-N -1 0 170.252 2.844 10 30 AFEERM C=C[C@](C)(CCCCC)C(=O)[O-] 138480136 343989069 /nfs/dbraw/zinc/98/90/69/343989069.db2.gz VDINZXATKMDNLA-SNVBAGLBSA-N -1 0 170.252 2.844 10 30 AFEERM Cc1cc(C)c(C([O-])=CC=O)c(C)c1 138647524 343989771 /nfs/dbraw/zinc/98/97/71/343989771.db2.gz LKMLFVNHTLQAAO-PLNGDYQASA-N -1 0 190.242 2.866 10 30 AFEERM Cc1ccc(C)c(C([O-])=CC=O)c1 138642043 343989944 /nfs/dbraw/zinc/98/99/44/343989944.db2.gz VBVLJGOJGYIIRE-WAYWQWQTSA-N -1 0 176.215 2.558 10 30 AFEERM C=C(CC)c1ccccc1C(=O)[O-] 144069479 344024022 /nfs/dbraw/zinc/02/40/22/344024022.db2.gz UXYUTKHYAZTEPA-UHFFFAOYSA-N -1 0 176.215 2.808 10 30 AFEERM Cc1cc(C)cc(C([O-])=CC=O)c1 148456428 344054669 /nfs/dbraw/zinc/05/46/69/344054669.db2.gz NHYBUEXIPFQQFK-ONEGZZNKSA-N -1 0 176.215 2.558 10 30 AFEERM C=C(C)C[C@@H](C)C[C@@H](C)C(=O)[O-] 148975871 344060943 /nfs/dbraw/zinc/06/09/43/344060943.db2.gz ANUDYLJBQHYVFF-RKDXNWHRSA-N -1 0 170.252 2.700 10 30 AFEERM C=C(C)C[C@H](C)C[C@@H](C)C(=O)[O-] 148976087 344060973 /nfs/dbraw/zinc/06/09/73/344060973.db2.gz ANUDYLJBQHYVFF-DTWKUNHWSA-N -1 0 170.252 2.700 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/nfs/dbraw/zinc/75/07/27/572750727.db2.gz YXTIFRLDKZWKOY-NXEZZACHSA-N -1 0 182.263 2.844 10 30 AFEERM C=CCC[C@@H]1CCCC[C@@H]1C(=O)[O-] 87926501 572750747 /nfs/dbraw/zinc/75/07/47/572750747.db2.gz YXTIFRLDKZWKOY-ZJUUUORDSA-N -1 0 182.263 2.844 10 30 AFEERM C=C(CC)C[C@H](C)[C@H](C)C(=O)[O-] 87926017 572751047 /nfs/dbraw/zinc/75/10/47/572751047.db2.gz ZGEDFRBSLMRKHD-IUCAKERBSA-N -1 0 170.252 2.700 10 30 AFEERM C=C(CC)C[C@@H]1CCC[C@@H]1C(=O)[O-] 87926956 572751140 /nfs/dbraw/zinc/75/11/40/572751140.db2.gz QMXDTSWRNDXNHD-UWVGGRQHSA-N -1 0 182.263 2.844 10 30 AFEERM C=CCCC[C@@H](C)[C@@H](C)C(=O)[O-] 87926335 572751278 /nfs/dbraw/zinc/75/12/78/572751278.db2.gz XCDBLVUNTCIPAF-RKDXNWHRSA-N -1 0 170.252 2.700 10 30 AFEERM C=CCCC[C@H]1CCC[C@@H]1C(=O)[O-] 87927233 572751745 /nfs/dbraw/zinc/75/17/45/572751745.db2.gz XFVOXGSNPDNHCE-UWVGGRQHSA-N -1 0 182.263 2.844 10 30 AFEERM C=C(CC)C[C@@H]1CCC[C@H]1C(=O)[O-] 87926958 572752929 /nfs/dbraw/zinc/75/29/29/572752929.db2.gz QMXDTSWRNDXNHD-VHSXEESVSA-N -1 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C=CCC/C(C)=C(\Cl)C(=O)[O-] 307740773 572767006 /nfs/dbraw/zinc/76/70/06/572767006.db2.gz PECUJQFRWCBURL-SREVYHEPSA-N -1 0 174.627 2.550 10 30 AFEERM C[C@@H]1C[C@@H]1c1ccc(C(Cl)=N[O-])o1 308126574 572770150 /nfs/dbraw/zinc/77/01/50/572770150.db2.gz BGALWHBTIUWHIV-RITPCOANSA-N -1 0 199.637 2.778 10 30 AFEERM C[C@@H]1C[C@H]1c1ccc(C(Cl)=N[O-])o1 308126573 572770374 /nfs/dbraw/zinc/77/03/74/572770374.db2.gz BGALWHBTIUWHIV-PHDIDXHHSA-N -1 0 199.637 2.778 10 30 AFEERM C[C@H]1C[C@H]1c1ccc(C(Cl)=N[O-])o1 308126570 572770476 /nfs/dbraw/zinc/77/04/76/572770476.db2.gz BGALWHBTIUWHIV-NTSWFWBYSA-N -1 0 199.637 2.778 10 30 AFEERM C=C[C@@]1(C)CC[C@@H](C)[C@H]1CC(=O)[O-] 306747422 572778677 /nfs/dbraw/zinc/77/86/77/572778677.db2.gz KLZHCPRWMZBWDD-KKZNHRDASA-N -1 0 182.263 2.700 10 30 AFEERM CC(C)(C)Cc1csc(C=N[O-])n1 308139257 572813162 /nfs/dbraw/zinc/81/31/62/572813162.db2.gz RCMWEKYTXXCYQK-UHFFFAOYSA-N -1 0 198.291 2.540 10 30 AFEERM C=C(C)/C(=C/C=C(C)C)C(=O)[O-] 306966416 572834493 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180.247 2.620 10 30 AFEERM C=CCC[C@@H]1C=C[C@H](CC(=O)[O-])C1 75570115 572871209 /nfs/dbraw/zinc/87/12/09/572871209.db2.gz CRXXQIYYUFTZSG-ZJUUUORDSA-N -1 0 180.247 2.620 10 30 AFEERM C=C(CCC(=O)[O-])C1CCCCC1 238614256 572871451 /nfs/dbraw/zinc/87/14/51/572871451.db2.gz LHXNFOJWWGVIOU-UHFFFAOYSA-N -1 0 182.263 2.988 10 30 AFEERM C=C(C)[C@@H]1C[C@@H](C)C=C[C@H]1CC(=O)[O-] 307059674 572871820 /nfs/dbraw/zinc/87/18/20/572871820.db2.gz IFEKHGOTFMGHLL-DCAQKATOSA-N -1 0 194.274 2.866 10 30 AFEERM C=C(CC(=O)[O-])Cc1ccc(C)cc1 75579784 572872538 /nfs/dbraw/zinc/87/25/38/572872538.db2.gz BRVSJYZKJLYHLK-UHFFFAOYSA-N -1 0 190.242 2.568 10 30 AFEERM C=C(CC(=O)[O-])Cc1cccc(C)c1 75579786 572872771 /nfs/dbraw/zinc/87/27/71/572872771.db2.gz JELYMNFDUYAKTC-UHFFFAOYSA-N -1 0 190.242 2.568 10 30 AFEERM C=CCc1ccc([C@H](C)C(=O)[O-])cc1 75579812 572872856 /nfs/dbraw/zinc/87/28/56/572872856.db2.gz KJYWTMNGSVCHRW-VIFPVBQESA-N -1 0 190.242 2.603 10 30 AFEERM C=CCc1ccc([C@@H](C)C(=O)[O-])cc1 75579813 572872966 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