smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[C@@]1(O)OC[C@@H](O)[C@@H]1O 95617998 571797092 /nfs/dbraw/zinc/79/70/92/571797092.db2.gz DTUGXZBPWDHASD-NGJCXOISSA-N 0 0 162.141 -1.984 1 0 endogenous,in-man AAAFRN CC(=O)[C@@]1(O)OC[C@H](O)[C@@H]1O 100772441 571815586 /nfs/dbraw/zinc/81/55/86/571815586.db2.gz DTUGXZBPWDHASD-HCWXCVPCSA-N 0 0 162.141 -1.984 1 0 endogenous,in-man AAAFRN CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O 5226978 571836935 /nfs/dbraw/zinc/83/69/35/571836935.db2.gz HOVAGTYPODGVJG-YPPKRKOXSA-N 0 0 194.183 -2.567 1 0 AAAFRN OC1[C@H](O)[C@@H](O)C[C@@H](O)[C@H]1O 14684704 572016703 /nfs/dbraw/zinc/01/67/03/572016703.db2.gz IMPKVMRTXBRHRB-CBPJZXOFSA-N 0 0 164.157 -2.805 1 0 AAAFRN O=[SH](=O)N1CCOCC1 150343353 573688388 /nfs/dbraw/zinc/68/83/88/573688388.db2.gz UJGSPQGOMONRFJ-UHFFFAOYSA-N 0 0 151.187 -1.155 1 0 in-vitro AAAFRN 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/nfs/dbraw/zinc/41/72/91/574417291.db2.gz VQMWMIQLTGMLTM-VKHMYHEASA-N 0 0 176.172 -1.273 1 0 endogenous,in-vitro AAAFRN C[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] 100385841 574417313 /nfs/dbraw/zinc/41/73/13/574417313.db2.gz VQMWMIQLTGMLTM-GSVOUGTGSA-N 0 0 176.172 -1.273 1 0 endogenous,in-vitro AAAFRN [NH3+][C@@H](CO)C(=O)NC(CO)C(=O)[O-] 100388035 574418125 /nfs/dbraw/zinc/41/81/25/574418125.db2.gz IIWFOKJWWYERND-VKHMYHEASA-N 0 0 192.171 -2.300 1 0 endogenous,in-vitro AAAFRN [NH3+][C@H](CO)C(=O)NC(CO)C(=O)[O-] 100388030 574418135 /nfs/dbraw/zinc/41/81/35/574418135.db2.gz IIWFOKJWWYERND-GSVOUGTGSA-N 0 0 192.171 -2.300 1 0 endogenous,in-vitro AAAFRN C[C@H](O)[C@H]([NH3+])C(=O)NCC(=O)[O-] 100388200 574418191 /nfs/dbraw/zinc/41/81/91/574418191.db2.gz CTAPYGCYBLUYFY-UCORVYFPSA-N 0 0 176.172 -1.274 1 0 endogenous,in-vitro AAAFRN C[C@H](O)[C@@H]([NH3+])C(=O)NCC(=O)[O-] 100388191 574418207 /nfs/dbraw/zinc/41/82/07/574418207.db2.gz CTAPYGCYBLUYFY-WVZVXSGGSA-N 0 0 176.172 -1.274 1 0 endogenous,in-vitro AAAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)NCC(=O)[O-] 100388187 574418215 /nfs/dbraw/zinc/41/82/15/574418215.db2.gz CTAPYGCYBLUYFY-NQXXGFSBSA-N 0 0 176.172 -1.274 1 0 endogenous,in-vitro AAAFRN C1N[C@@H]2CN[C@H]1N2 40980760 166108583 /nfs/dbraw/zinc/10/85/83/166108583.db2.gz ADTOVHJRTOIPHI-IMJSIDKUSA-N 0 0 99.137 -1.565 1 0 AAAFRN C1NCNCNCN1 19327213 166109150 /nfs/dbraw/zinc/10/91/50/166109150.db2.gz ZNXALBRTUNJVIH-UHFFFAOYSA-N 0 0 116.168 -1.812 1 0 in-vitro AAAFRN C1N[C@H]2CN[C@@H]1N2 40980761 166110183 /nfs/dbraw/zinc/11/01/83/166110183.db2.gz ADTOVHJRTOIPHI-QWWZWVQMSA-N 0 0 99.137 -1.565 1 0 AAAFRN C=C(N)C(N)=O 100031476 166138844 /nfs/dbraw/zinc/13/88/44/166138844.db2.gz IUMRWGYGZHKZKF-UHFFFAOYSA-N 0 0 86.094 -1.056 1 0 in-vivo AAAFRN C=CC(=O)N[C@@H](CCC(N)=O)C(N)=O 27199432 166155940 /nfs/dbraw/zinc/15/59/40/166155940.db2.gz JMACLQNOGHFEEL-YFKPBYRVSA-N 0 0 199.210 -1.592 1 0 AAAFRN CCOC(=O)CNc1c(N)c(=O)c1=O 27524667 167324904 /nfs/dbraw/zinc/32/49/04/167324904.db2.gz 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CN[C@H](N)NCCC[C@@H]([NH3+])C(=O)[O-] 29551058 168055439 /nfs/dbraw/zinc/05/54/39/168055439.db2.gz SMONFGYPYKQOSJ-VDTYLAMSSA-N 0 0 190.247 -1.770 1 0 AAAFRN CN[C@H](N)NCCC[C@H]([NH3+])C(=O)[O-] 29551063 168055995 /nfs/dbraw/zinc/05/59/95/168055995.db2.gz SMONFGYPYKQOSJ-FSPLSTOPSA-N 0 0 190.247 -1.770 1 0 AAAFRN COC(=O)C1=CNC(C(=O)OC)=NN1 102939576 168084236 /nfs/dbraw/zinc/08/42/36/168084236.db2.gz WQVYUZDIZICNIW-UHFFFAOYSA-N 0 0 199.166 -1.320 1 0 AAAFRN COC(=O)C1=CNN[C@H]1C(=O)OC 5813105 168109009 /nfs/dbraw/zinc/10/90/09/168109009.db2.gz NTPCABROFYITJE-RFZPGFLSSA-N 0 0 186.167 -1.094 1 0 AAAFRN COC(=O)C1=CNN[C@@H]1C(=O)OC 5813102 168109133 /nfs/dbraw/zinc/10/91/33/168109133.db2.gz NTPCABROFYITJE-UHNVWZDZSA-N 0 0 186.167 -1.094 1 0 AAAFRN COC(=O)C1=CNN[C@H]1C(=O)OC 5813106 168120076 /nfs/dbraw/zinc/12/00/76/168120076.db2.gz NTPCABROFYITJE-CRCLSJGQSA-N 0 0 186.167 -1.094 1 0 AAAFRN COC(=O)C1=CNN[C@@H]1C(=O)OC 5813104 168125031 /nfs/dbraw/zinc/12/50/31/168125031.db2.gz NTPCABROFYITJE-WHFBIAKZSA-N 0 0 186.167 -1.094 1 0 AAAFRN COC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O 18268580 168147019 /nfs/dbraw/zinc/14/70/19/168147019.db2.gz DSCFFEYYQKSRSV-MVWKSXLKSA-N 0 0 194.183 -3.181 1 0 biogenic,in-vitro AAAFRN COC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O 18280835 168147285 /nfs/dbraw/zinc/14/72/85/168147285.db2.gz DSCFFEYYQKSRSV-CEDNOLFGSA-N 0 0 194.183 -3.181 3 0 biogenic,in-vitro AAAFRN CO[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O 95921642 168211443 /nfs/dbraw/zinc/21/14/43/168211443.db2.gz MCVLJGKJLUAINT-UNTFVMJOSA-N 0 0 180.156 -2.608 1 0 AAAFRN CO[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O 25624223 168220006 /nfs/dbraw/zinc/22/00/06/168220006.db2.gz WNGXQPRWPICLEF-BXKVDMCESA-N 0 0 164.157 -1.317 1 0 AAAFRN CO[C@H]1O[C@@H](CO)C[C@H](O)[C@@H]1O 35645168 168220640 /nfs/dbraw/zinc/22/06/40/168220640.db2.gz ARNZRNVPEASSLV-BWBBJGPYSA-N 0 0 178.184 -1.538 1 0 AAAFRN CO[C@H]1[C@@H](O)[C@H](O)[C@H](C)O[C@H]1O 12503977 168220676 /nfs/dbraw/zinc/22/06/76/168220676.db2.gz 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1 0 AAAFRN Cn1c(=O)n2c(=O)n(C)c(=O)n2c1=O 1858639 169029544 /nfs/dbraw/zinc/02/95/44/169029544.db2.gz QSDHEGQTZDPFFG-UHFFFAOYSA-N 0 0 198.138 -3.406 1 0 AAAFRN Cn1c2c([nH]c1=O)N[C@H](O)NC2=O 28124054 169034515 /nfs/dbraw/zinc/03/45/15/169034515.db2.gz UNUBGVOLFGIIJV-YFKPBYRVSA-N 0 0 184.155 -1.855 1 0 AAAFRN Cn1c2c([nH]c1=O)N[C@@H](O)NC2=O 28124048 169035460 /nfs/dbraw/zinc/03/54/60/169035460.db2.gz UNUBGVOLFGIIJV-RXMQYKEDSA-N 0 0 184.155 -1.855 1 0 AAAFRN Cn1nc2c(nc1=O)n(C)c(=O)n2C 13480711 169062835 /nfs/dbraw/zinc/06/28/35/169062835.db2.gz CWZRWYWOEQSMAI-UHFFFAOYSA-N 0 0 195.182 -1.634 1 0 AAAFRN Cn1nc2c(=O)n(C)c(=O)n(C)c2n1 12405692 169064138 /nfs/dbraw/zinc/06/41/38/169064138.db2.gz QENRIORRNMNJEU-UHFFFAOYSA-N 0 0 195.182 -1.634 1 0 AAAFRN Cn1nnc2c(C(O)O)ncn2c1=O 27636468 169070343 /nfs/dbraw/zinc/07/03/43/169070343.db2.gz VBGJVKQWWYAILV-UHFFFAOYSA-N 0 0 197.154 -2.194 1 0 AAAFRN N=c1oc(=N)oc(=N)o1 39204715 169144061 /nfs/dbraw/zinc/14/40/61/169144061.db2.gz SMEDVXJKKOXLCP-UHFFFAOYSA-N 0 0 129.075 -1.096 1 0 in-vitro AAAFRN NC(=O)C=O 15262102 169147309 /nfs/dbraw/zinc/14/73/09/169147309.db2.gz AMANDCZTVNQSNB-UHFFFAOYSA-N 0 0 73.051 -1.329 1 0 in-vitro AAAFRN NC(=O)c1[nH]cnc1N 49642695 169161464 /nfs/dbraw/zinc/16/14/64/169161464.db2.gz PYNDTGFTPOZGRW-UWTATZPHSA-N 0 0 126.119 -1.761 1 0 in-vitro AAAFRN NC(=O)c1[nH]cnc1N 59066278 169163560 /nfs/dbraw/zinc/16/35/60/169163560.db2.gz PYNDTGFTPOZGRW-REOHCLBHSA-N 0 0 126.119 -1.761 1 0 in-vitro AAAFRN NC(=O)[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O 26721009 169164633 /nfs/dbraw/zinc/16/46/33/169164633.db2.gz BRXVOBDDUQAIIZ-SHPLCBCASA-N 0 0 193.155 -3.727 1 0 AAAFRN NC1=C2C=NN(CCO)[C@H]2N=CN1 49933356 169170575 /nfs/dbraw/zinc/17/05/75/169170575.db2.gz IPPZBRZCNDNUHX-CAHLUQPWSA-N 0 0 181.199 -1.379 1 0 AAAFRN NC1=C2C=NN(CCO)[C@@H]2N=CN1 49933357 169170619 /nfs/dbraw/zinc/17/06/19/169170619.db2.gz IPPZBRZCNDNUHX-FSPLSTOPSA-N 0 0 181.199 -1.379 1 0 AAAFRN NC1=C2C=NN(CCO)[C@@H]2N=CN1 169362867 169170995 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