smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(O)=CC=O)c(C)c1 101838476 571768910 /nfs/dbraw/zinc/76/89/10/571768910.db2.gz VJZVQQSVKGAEIE-UHFFFAOYSA-N 0 1 176.215 2.075 50 30 AEEAMN Cc1cc(C)c(C(O)=CC=O)c(C)c1 101838575 571769025 /nfs/dbraw/zinc/76/90/25/571769025.db2.gz IJXFPVFVAWJGQS-UHFFFAOYSA-N 0 1 190.242 2.384 50 30 AEEAMN Cc1ccc(C(O)=CC=O)cc1C 19804906 571794188 /nfs/dbraw/zinc/79/41/88/571794188.db2.gz PCYWTUAIDXXYFH-UHFFFAOYSA-N 0 1 176.215 2.075 50 30 AEEAMN C=CCN(C)CC#Cc1ccccc1 196485470 572485423 /nfs/dbraw/zinc/48/54/23/572485423.db2.gz CRNWWBHBLYPYJJ-UHFFFAOYSA-N 0 1 185.270 2.156 50 30 AEEAMN C(#Cc1ccccc1)CN1CC=CCC1 5601003 343005584 /nfs/dbraw/zinc/00/55/84/343005584.db2.gz WINKZOCVLHKRNK-UHFFFAOYSA-N 0 1 197.281 2.300 50 30 AEEAMN COC=CC(O)=CC(=O)C(C)(C)C 101928764 343725281 /nfs/dbraw/zinc/72/52/81/343725281.db2.gz GEILPPAXPNOFBX-UQIVLYAPSA-N 0 1 184.235 2.204 50 30 AEEAMN C#CCNCc1ccccc1Cl 19872506 166025437 /nfs/dbraw/zinc/02/54/37/166025437.db2.gz KSAMHSXAYRDRIC-UHFFFAOYSA-N 0 1 179.650 2.063 50 30 in-vitro AEEAMN C#C[C@H](N)c1ccc(Cl)cc1F 83947078 166039585 /nfs/dbraw/zinc/03/95/85/166039585.db2.gz HUPWXPDEMCECOB-VIFPVBQESA-N 0 1 183.613 2.112 50 30 in-vitro AEEAMN C(=NNc1ccccn1)c1ccco1 4948620 166047658 /nfs/dbraw/zinc/04/76/58/166047658.db2.gz AQQBIFLQQZWBQB-WQLSENKSSA-N 0 1 187.202 2.121 50 30 AEEAMN C(=NN=c1cccc[nH]1)c1ccco1 4948620 166047660 /nfs/dbraw/zinc/04/76/60/166047660.db2.gz AQQBIFLQQZWBQB-WQLSENKSSA-N 0 1 187.202 2.121 50 30 AEEAMN C/C(=N\O)C(=O)c1ccc(C)cc1 100067264 166053167 /nfs/dbraw/zinc/05/31/67/166053167.db2.gz IMBLTYBXLURCBI-DHZHZOJOSA-N 0 1 177.203 2.028 50 30 AEEAMN C=C(C)Cn1[nH]c(C(C)(C)C)cc1=O 6363155 166120245 /nfs/dbraw/zinc/12/02/45/166120245.db2.gz VGJXNPZYWAGCLQ-UHFFFAOYSA-N 0 1 194.278 2.197 50 30 AEEAMN C=C(C)CN(CC)Cc1[nH]cnc1C 214594 166120635 /nfs/dbraw/zinc/12/06/35/166120635.db2.gz VOOFXNKOZVZASZ-UHFFFAOYSA-N 0 1 193.294 2.116 50 30 AEEAMN C=C(C)[C@@H]1Cc2[nH]nc(C)c2C1 8973281 166129097 /nfs/dbraw/zinc/12/90/97/166129097.db2.gz LOSPRTHROBDWOS-QMMMGPOBSA-N 0 1 162.236 2.009 50 30 biogenic AEEAMN C=C(C)[C@H]1Cc2[nH]nc(C)c2C1 8973279 166131715 /nfs/dbraw/zinc/13/17/15/166131715.db2.gz LOSPRTHROBDWOS-MRVPVSSYSA-N 0 1 162.236 2.009 50 30 biogenic AEEAMN C=CCN1Cc2ccccc2C1 26806113 166180554 /nfs/dbraw/zinc/18/05/54/166180554.db2.gz AMXIPEYPKLQUDA-UHFFFAOYSA-N 0 1 159.232 2.188 50 30 AEEAMN C=CCNCc1ccccc1F 2522941 166191267 /nfs/dbraw/zinc/19/12/67/166191267.db2.gz RGDCZMFWIHVJIT-UHFFFAOYSA-N 0 1 165.211 2.101 50 30 in-vitro AEEAMN C=CCc1cc([N+](=O)[O-])ccc1O 12402905 166207261 /nfs/dbraw/zinc/20/72/61/166207261.db2.gz CTLDTPXQBNNIPP-UHFFFAOYSA-N 0 1 179.175 2.029 50 30 in-vitro AEEAMN C=CCc1n[nH]c(Cc2ccccc2)n1 65422988 166208147 /nfs/dbraw/zinc/20/81/47/166208147.db2.gz KFEWDFUPEYYDEF-UHFFFAOYSA-N 0 1 199.257 2.124 50 30 AEEAMN CCCc1ccc(C(O)=CC=O)cc1 101835697 167103618 /nfs/dbraw/zinc/10/36/18/167103618.db2.gz FFBIWJFFVMXDBJ-UHFFFAOYSA-N 0 1 190.242 2.411 50 30 AEEAMN CCN(CC)Cc1ccccc1C#N 4218296 167169142 /nfs/dbraw/zinc/16/91/42/167169142.db2.gz RXOWGZSDKIPFGO-UHFFFAOYSA-N 0 1 188.274 2.400 50 30 AEEAMN COCCC/N=C/c1ccccc1 95883795 168151999 /nfs/dbraw/zinc/15/19/99/168151999.db2.gz YNYDCFBFANCWRS-ZRDIBKRKSA-N 0 1 177.247 2.142 50 30 in-vitro AEEAMN COc1ccc(/C(Cl)=N/O)cc1 100007720 168242133 /nfs/dbraw/zinc/24/21/33/168242133.db2.gz RWYJLUIRTJBSDS-NTMALXAHSA-N 0 1 185.610 2.070 50 30 in-vitro AEEAMN COc1ccccc1NC1=NCCC1 2649285 168276743 /nfs/dbraw/zinc/27/67/43/168276743.db2.gz RPFGTVLCVZQOIW-UHFFFAOYSA-N 0 1 190.246 2.109 50 30 AEEAMN CSC(=N)Nc1ccc(F)cc1 4381775 168297274 /nfs/dbraw/zinc/29/72/74/168297274.db2.gz VKZXCOXJIOLUFB-UHFFFAOYSA-N 0 1 184.239 2.135 50 30 AEEAMN C[C@@H](Cc1ccccc1)NCCC#N 1850623 168354074 /nfs/dbraw/zinc/35/40/74/168354074.db2.gz IQUFSXIQAFPIMR-NSHDSACASA-N 0 1 188.274 2.121 50 30 world AEEAMN Cc1ccc(C)c(C(O)=CC=O)c1 101835668 168804363 /nfs/dbraw/zinc/80/43/63/168804363.db2.gz SVOGELOKHWQOIC-UHFFFAOYSA-N 0 1 176.215 2.075 50 30 AEEAMN N#CCc1nc2ccc(Cl)cc2[nH]1 34596948 169106599 /nfs/dbraw/zinc/10/65/99/169106599.db2.gz HQBYPWYCPDCYMP-UHFFFAOYSA-N 0 1 191.621 2.282 50 30 AEEAMN N#Cc1cnc2cc[nH]c(Cl)c1-2 95910901 169115807 /nfs/dbraw/zinc/11/58/07/169115807.db2.gz GEGJRCQVVJPQOC-UHFFFAOYSA-N 0 1 177.594 2.088 50 30 AEEAMN N#Cc1cc(Cl)c2[nH]cnc2c1 169725197 169117332 /nfs/dbraw/zinc/11/73/32/169117332.db2.gz XDBAUPGJYPQTAW-UHFFFAOYSA-N 0 1 177.594 2.088 50 30 AEEAMN N#Cc1ccc(Br)c(O)c1 59826233 169119473 /nfs/dbraw/zinc/11/94/73/169119473.db2.gz HDWXAOLSLSTVEW-UHFFFAOYSA-N 0 1 198.019 2.026 50 30 in-vitro AEEAMN N#Cc1ccc(C(F)(F)F)c(O)c1 91252351 169120025 /nfs/dbraw/zinc/12/00/25/169120025.db2.gz PDMCDRCXQZBLGY-UHFFFAOYSA-N 0 1 187.120 2.283 50 30 AEEAMN N#Cc1ccc(O)cc1Br 83282462 169122838 /nfs/dbraw/zinc/12/28/38/169122838.db2.gz CGPTZCZFFUYDCB-UHFFFAOYSA-N 0 1 198.019 2.026 50 30 in-vitro AEEAMN N#Cc1cccc(O)c1Br 75629378 169124787 /nfs/dbraw/zinc/12/47/87/169124787.db2.gz DGKTUNIJIIPACU-UHFFFAOYSA-N 0 1 198.019 2.026 50 30 AEEAMN N=C(Nc1cccnc1)c1ccccc1 59568822 169132093 /nfs/dbraw/zinc/13/20/93/169132093.db2.gz GESSZQKHDXGJRM-UHFFFAOYSA-N 0 1 197.241 2.119 50 30 in-vitro AEEAMN O/N=C1/CCOc2c(Cl)cccc21 102824055 169313528 /nfs/dbraw/zinc/31/35/28/169313528.db2.gz FNEVNPSAIGUKCW-FLIBITNWSA-N 0 1 197.621 2.301 50 30 AEEAMN O/N=C/c1c(F)cccc1Cl 4712495 169313731 /nfs/dbraw/zinc/31/37/31/169313731.db2.gz OBJHLLOVMKKXDI-ONNFQVAWSA-N 0 1 173.574 2.287 50 30 in-vitro AEEAMN O/N=C/c1ccc(Cl)cc1F 2512514 169313969 /nfs/dbraw/zinc/31/39/69/169313969.db2.gz XLNHUSXTEMVHPB-ONNFQVAWSA-N 0 1 173.574 2.287 50 30 AEEAMN O/N=C1/CCSc2ccc(F)cc21 15924182 169314505 /nfs/dbraw/zinc/31/45/05/169314505.db2.gz KFYMDOOXSJOTNI-FLIBITNWSA-N 0 1 197.234 2.500 50 30 AEEAMN O/N=C1\CSCc2ccccc21 384015 169315222 /nfs/dbraw/zinc/31/52/22/169315222.db2.gz AXHKOOVWXLLLFD-MDZDMXLPSA-N 0 1 179.244 2.112 50 30 AEEAMN O/N=C1\CCOc2ccc(Cl)cc21 36644048 169315269 /nfs/dbraw/zinc/31/52/69/169315269.db2.gz WISZZVZDRMFHFA-DHZHZOJOSA-N 0 1 197.621 2.301 50 30 AEEAMN O/N=C1\CCOc2c(Cl)cccc21 5214237 169315377 /nfs/dbraw/zinc/31/53/77/169315377.db2.gz FNEVNPSAIGUKCW-DHZHZOJOSA-N 0 1 197.621 2.301 50 30 AEEAMN N#CCC(=O)c1c(F)cccc1F 2579803 171007922 /nfs/dbraw/zinc/00/79/22/171007922.db2.gz UFGUAZITUTVDOC-UHFFFAOYSA-N 0 1 181.141 2.061 50 30 in-vitro AEEAMN N#CC=C(O)c1c[nH]c2ccccc12 3337379 171009798 /nfs/dbraw/zinc/00/97/98/171009798.db2.gz KSKBLDDGNWKWKN-UHFFFAOYSA-N 0 1 184.198 2.264 50 30 in-vitro AEEAMN N#Cc1ccccc1CN1CCCC1 4218302 171011456 /nfs/dbraw/zinc/01/14/56/171011456.db2.gz SGOHCCLAFSXLCP-UHFFFAOYSA-N 0 1 186.258 2.154 50 30 in-vitro AEEAMN CC(=O)CC(=O)c1ccccc1 5159235 171015803 /nfs/dbraw/zinc/01/58/03/171015803.db2.gz DLVGHEXDQPIBDF-BQYQJAHWSA-N 0 1 162.188 2.331 50 30 AEEAMN CCSC(=N)Nc1ccccc1 6001367 171018868 /nfs/dbraw/zinc/01/88/68/171018868.db2.gz LAXNJIWNBHHMDO-UHFFFAOYSA-N 0 1 180.276 2.386 50 30 in-vivo AEEAMN N#CCCN1CCCCCCC1 20265894 171037899 /nfs/dbraw/zinc/03/78/99/171037899.db2.gz HJCMHTFNFPDXEW-UHFFFAOYSA-N 0 1 166.268 2.166 50 30 AEEAMN CC(C)/N=C(/NC(C)C)OC(C)C 34484592 171055789 /nfs/dbraw/zinc/05/57/89/171055789.db2.gz RHNDDRWPYPWKNW-UHFFFAOYSA-N 0 1 186.299 2.174 50 30 AEEAMN N#Cc1ccc2nc(Cl)[nH]c2c1 34638693 171057628 /nfs/dbraw/zinc/05/76/28/171057628.db2.gz WDWQXEUJKGYNPZ-UHFFFAOYSA-N 0 1 177.594 2.088 50 30 in-vitro AEEAMN N#CCC(=O)c1ccc(Cl)s1 39244399 171077602 /nfs/dbraw/zinc/07/76/02/171077602.db2.gz WWPVLUBBUYIFPK-UHFFFAOYSA-N 0 1 185.635 2.498 50 30 in-vitro AEEAMN N#Cc1ccc2c(C=O)c(O)ccc2c1 67801436 171104971 /nfs/dbraw/zinc/10/49/71/171104971.db2.gz QMVNXLJVHKIAIY-UHFFFAOYSA-N 0 1 197.193 2.230 50 30 AEEAMN O/N=C(\c1ccccc1)c1ccccn1 95911100 171140633 /nfs/dbraw/zinc/14/06/33/171140633.db2.gz RSJDEVMJZLLAHS-WYMLVPIESA-N 0 1 198.225 2.308 50 30 AEEAMN O/N=C(/c1ccccc1)c1ccccn1 100083484 171143858 /nfs/dbraw/zinc/14/38/58/171143858.db2.gz RSJDEVMJZLLAHS-OWBHPGMISA-N 0 1 198.225 2.308 50 30 AEEAMN O=C(C=CO)c1ccc(F)cc1 100437918 171144993 /nfs/dbraw/zinc/14/49/93/171144993.db2.gz BHXPSDMMPVAFIH-AATRIKPKSA-N 0 1 166.151 2.080 50 30 AEEAMN O=C(C=CO)C1CCCCC1 100480947 171145045 /nfs/dbraw/zinc/14/50/45/171145045.db2.gz MEDOVTJJBRSVKD-VOTSOKGWSA-N 0 1 154.209 2.208 50 30 in-vitro AEEAMN CC(=O)CC(=O)c1ccccc1 100069032 171162330 /nfs/dbraw/zinc/16/23/30/171162330.db2.gz MPRZBJONKJDMJV-YFHOEESVSA-N 0 1 162.188 2.175 50 30 AEEAMN O/N=C(\Cl)c1ccccc1 15773500 171182125 /nfs/dbraw/zinc/18/21/25/171182125.db2.gz GYHKODORJRRYBU-CLFYSBASSA-N 0 1 155.584 2.061 50 30 AEEAMN ON=C(Cl)c1ccccc1 255003940 171187226 /nfs/dbraw/zinc/18/72/26/171187226.db2.gz GYHKODORJRRYBU-UHFFFAOYSA-N 0 1 155.584 2.061 50 30 AEEAMN CC#CCN(CC#CC)CCCC 31623909 171212034 /nfs/dbraw/zinc/21/20/34/171212034.db2.gz AXPBVQUBKOOHMW-UHFFFAOYSA-N 0 1 177.291 2.135 50 30 AEEAMN C#C[C@@H](N)c1ccc(Cl)cc1F 83947079 171223373 /nfs/dbraw/zinc/22/33/73/171223373.db2.gz HUPWXPDEMCECOB-SECBINFHSA-N 0 1 183.613 2.112 50 30 in-vitro AEEAMN CCCN(CCC)CCC#N 1691275 342959069 /nfs/dbraw/zinc/95/90/69/342959069.db2.gz TXKWRPYUNDNNMI-UHFFFAOYSA-N 0 1 154.257 2.022 50 30 in-vitro AEEAMN C[C@H](Cc1ccccc1)NCCC#N 1850625 342965311 /nfs/dbraw/zinc/96/53/11/342965311.db2.gz IQUFSXIQAFPIMR-LLVKDONJSA-N 0 1 188.274 2.121 50 30 world AEEAMN CCCCCN(C)CCC#N 19834147 343061534 /nfs/dbraw/zinc/06/15/34/343061534.db2.gz WCYOUTNXDJQKJM-UHFFFAOYSA-N 0 1 154.257 2.022 50 30 in-vitro AEEAMN CC1CCC(N(C)CCC#N)CC1 42209491 343237854 /nfs/dbraw/zinc/23/78/54/343237854.db2.gz BOMMVVQCCRGXBR-UHFFFAOYSA-N 0 1 180.295 2.411 50 30 AEEAMN CC/N=C/c1ccc([N+](=O)[O-])cc1 71774246 343558180 /nfs/dbraw/zinc/55/81/80/343558180.db2.gz MZXACNROJRTMBS-JXMROGBWSA-N 0 1 178.191 2.034 50 30 AEEAMN Cc1cc(Cl)c(O)cc1C#N 95932032 343691066 /nfs/dbraw/zinc/69/10/66/343691066.db2.gz LYLKRRSRVCCNAR-UHFFFAOYSA-N 0 1 167.595 2.226 50 30 AEEAMN Cc1ccc(C(O)=CC=O)cc1 100488441 343717549 /nfs/dbraw/zinc/71/75/49/343717549.db2.gz WQFHVSBZPSUVDD-VOTSOKGWSA-N 0 1 162.188 2.249 50 30 AEEAMN CC([O-])=C([N+]#N)C(=O)c1ccccc1 136261172 343978684 /nfs/dbraw/zinc/97/86/84/343978684.db2.gz CYYVRGUWUAFEDN-UHFFFAOYSA-O 0 1 189.194 2.355 50 30 AEEAMN CCOc1cc(C#N)cc(Cl)c1O 3338740 351318280 /nfs/dbraw/zinc/31/82/80/351318280.db2.gz BJQSBBHDXHABFK-UHFFFAOYSA-N 0 1 197.621 2.316 50 30 AEEAMN Cc1cc(C)c2[nH]c(CC#N)nc2c1 5387218 351343405 /nfs/dbraw/zinc/34/34/05/351343405.db2.gz LMIWJLNCQMQESB-UHFFFAOYSA-N 0 1 185.230 2.246 50 30 AEEAMN ON=C1CCCOc2c(F)cccc21 242543503 351828263 /nfs/dbraw/zinc/82/82/63/351828263.db2.gz KCPWZEORLYBERX-UHFFFAOYSA-N 0 1 195.193 2.177 50 30 AEEAMN ON=C(c1ccccc1)c1ccccn1 254696519 351847331 /nfs/dbraw/zinc/84/73/31/351847331.db2.gz RSJDEVMJZLLAHS-UHFFFAOYSA-N 0 1 198.225 2.308 50 30 AEEAMN O/N=C(/Cl)c1ccccc1 100009698 409441117 /nfs/dbraw/zinc/44/11/17/409441117.db2.gz GYHKODORJRRYBU-VQHVLOKHSA-N 0 1 155.584 2.061 50 30 in-vitro AEEAMN