smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 ZINC000000019968 374236548 /nfs/dbraw/zinc/23/65/48/374236548.db2.gz XHCADAYNFIFUHF-YADOHIMWSA-N 0 0 340.284 -1.323 50 0 biogenic,in-man EAAARN CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000000041578 374801773 /nfs/dbraw/zinc/80/17/73/374801773.db2.gz CPSCQGGGSGKBEK-QCNRFFRDSA-N 0 0 328.321 -1.255 50 0 EAAARN OCc1cn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)nn1 ZINC000000054545 527640327 /nfs/dbraw/zinc/64/03/27/527640327.db2.gz FQCZNJCIFALHHT-UHFFFAOYSA-N 0 0 348.367 -1.382 50 0 EAAARN Cn1nnc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)n1 ZINC000000054546 527640869 /nfs/dbraw/zinc/64/08/69/527640869.db2.gz FETPYFHCFNJXLV-UHFFFAOYSA-N 0 0 333.356 -1.265 50 0 EAAARN Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000000056426 209393590 /nfs/dbraw/zinc/39/35/90/209393590.db2.gz VJUPMOPLUQHMLE-HAVMAKPUSA-N 0 0 346.141 -1.218 50 0 EAAARN Cn1c2nc(NCc3ccco3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000000067721 209398858 /nfs/dbraw/zinc/39/88/58/209398858.db2.gz UWPHZYFAWZMZNB-QMMMGPOBSA-N 0 0 335.320 -1.018 50 0 EAAARN Cn1c2nc(NCc3ccco3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000000067725 209397997 /nfs/dbraw/zinc/39/79/97/209397997.db2.gz UWPHZYFAWZMZNB-MRVPVSSYSA-N 0 0 335.320 -1.018 50 0 EAAARN Cn1c2nc(NCc3ccco3)n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000067731 374331659 /nfs/dbraw/zinc/33/16/59/374331659.db2.gz XNVHAGBZNLSIQK-VIFPVBQESA-N 0 0 349.347 -1.008 50 0 EAAARN N#CN(CC(N)=O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000000110885 135644724 /nfs/dbraw/zinc/64/47/24/135644724.db2.gz NCFHTILRWWRGCV-UHFFFAOYSA-N 0 0 348.367 -1.682 50 0 EAAARN Cn1c2nc(Cl)n(CC(=O)N3CCOCC3)c2c(=O)n(C)c1=O ZINC000000112198 209429743 /nfs/dbraw/zinc/42/97/43/209429743.db2.gz HNZHDEWAFNIFNM-UHFFFAOYSA-N 0 0 341.755 -1.054 50 0 EAAARN O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 ZINC000000155651 574410962 /nfs/dbraw/zinc/41/09/62/574410962.db2.gz XHCADAYNFIFUHF-XKNKYKOPSA-N 0 0 340.284 -1.323 50 0 aggregator,endogenous,in-man EAAARN Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000000155675 374860766 /nfs/dbraw/zinc/86/07/66/374860766.db2.gz VJUPMOPLUQHMLE-UUOKFMHZSA-N 0 0 346.141 -1.218 50 0 in-vitro EAAARN Cn1c2nc(Br)n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000164053 209459391 /nfs/dbraw/zinc/45/93/91/209459391.db2.gz JYPDPXFFZDJFKZ-YFKPBYRVSA-N 0 0 333.142 -1.451 50 0 EAAARN Cn1c2nc(Br)n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000000164055 374236584 /nfs/dbraw/zinc/23/65/84/374236584.db2.gz JYPDPXFFZDJFKZ-RXMQYKEDSA-N 0 0 333.142 -1.451 50 0 EAAARN CCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000192119 209475037 /nfs/dbraw/zinc/47/50/37/209475037.db2.gz AWYHIRFKAYAAEU-UHFFFAOYSA-N 0 0 337.336 -1.177 50 0 EAAARN CCOC(=O)N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1 ZINC000000223824 374352524 /nfs/dbraw/zinc/35/25/24/374352524.db2.gz BMWHJUGNDUNWFP-UHFFFAOYSA-N 0 0 346.365 -1.166 50 0 EAAARN CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1 ZINC000000235946 374351459 /nfs/dbraw/zinc/35/14/59/374351459.db2.gz OAZYZNIFBMDSFR-UHFFFAOYSA-N 0 0 335.368 -2.329 50 0 EAAARN Cn1c2ncn(CC(=O)N[C@H]3CCSC3=O)c2c(=O)n(C)c1=O ZINC000000318397 374237910 /nfs/dbraw/zinc/23/79/10/374237910.db2.gz SZDGURNLRCRQDP-ZETCQYMHSA-N 0 0 337.361 -1.418 50 0 EAAARN Cn1c2ncn(CC(=O)N[C@@H]3CCSC3=O)c2c(=O)n(C)c1=O ZINC000000318400 374236689 /nfs/dbraw/zinc/23/66/89/374236689.db2.gz SZDGURNLRCRQDP-SSDOTTSWSA-N 0 0 337.361 -1.418 50 0 EAAARN CC(c1c(N)n(C)c(=O)n(C)c1=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000000339371 374236859 /nfs/dbraw/zinc/23/68/59/374236859.db2.gz YNRDSUAMUKMNPJ-UHFFFAOYSA-N 0 0 336.352 -2.202 50 0 EAAARN Cn1c2nc(N3CCCCC3)n(C[C@H](O)CO)c2c(=O)n(C)c1=O ZINC000000352334 374236658 /nfs/dbraw/zinc/23/66/58/374236658.db2.gz NFEWEVTXZVNPQM-JTQLQIEISA-N 0 0 337.380 -1.223 50 0 EAAARN Cn1c2nc(N3CCCCC3)n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000000352337 209546936 /nfs/dbraw/zinc/54/69/36/209546936.db2.gz NFEWEVTXZVNPQM-SNVBAGLBSA-N 0 0 337.380 -1.223 50 0 EAAARN Cn1c2nc(CN3CCCCC3)n(CC(N)=O)c2c(=O)n(C)c1=O ZINC000000392113 374370011 /nfs/dbraw/zinc/37/00/11/374370011.db2.gz IDDIPTARYXBIOE-UHFFFAOYSA-N 0 0 334.380 -1.095 50 0 EAAARN O=c1ccc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 ZINC000000519548 374237303 /nfs/dbraw/zinc/23/73/03/374237303.db2.gz XHCADAYNFIFUHF-LFHLZQBKSA-N 0 0 340.284 -1.323 50 0 biogenic,in-vitro EAAARN O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc2o1 ZINC000001069091 304818069 /nfs/dbraw/zinc/81/80/69/304818069.db2.gz XHCADAYNFIFUHF-JSFFLRCESA-N 0 0 340.284 -1.323 50 0 endogenous,in-man EAAARN CCN1C(=O)N[C@H]2[C@@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O ZINC000001147588 672417691 /nfs/dbraw/zinc/41/76/91/672417691.db2.gz RWNQMQXDZAZTAS-SFYZADRCSA-N 0 0 326.400 -1.780 50 0 EAAARN C[C@H]1O[C@@H]2[C@@H](O[C@H]1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O ZINC000001231734 300643759 /nfs/dbraw/zinc/64/37/59/300643759.db2.gz SEBBDRQFFCYNBS-UTINFBMNSA-N 0 0 328.412 -1.001 50 0 EAAARN C1CN(NP(NN2CCOCC2)NN2CCOCC2)CCO1 ZINC000001275167 415012096 /nfs/dbraw/zinc/01/20/96/415012096.db2.gz YRNNOOYZZAHDNN-UHFFFAOYSA-N 0 0 334.361 -1.276 50 0 EAAARN NC(=S)NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[nH]1 ZINC000001427871 295200128 /nfs/dbraw/zinc/20/01/28/295200128.db2.gz MJOBNDFUSRVHSP-UHFFFAOYSA-N 0 0 340.413 -1.295 50 0 EAAARN COC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 ZINC000001576093 374410354 /nfs/dbraw/zinc/41/03/54/374410354.db2.gz WMKCPTRURVRKRM-VXGBXAGGSA-N 0 0 340.332 -1.076 50 0 EAAARN COC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 ZINC000001576094 374410055 /nfs/dbraw/zinc/41/00/55/374410055.db2.gz WMKCPTRURVRKRM-NEPJUHHUSA-N 0 0 340.332 -1.076 50 0 EAAARN COC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000001576095 206294585 /nfs/dbraw/zinc/29/45/85/206294585.db2.gz WMKCPTRURVRKRM-NWDGAFQWSA-N 0 0 340.332 -1.076 50 0 EAAARN COC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000001576096 374410263 /nfs/dbraw/zinc/41/02/63/374410263.db2.gz WMKCPTRURVRKRM-RYUDHWBXSA-N 0 0 340.332 -1.076 50 0 EAAARN NC(=O)C(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O ZINC000001636745 374237261 /nfs/dbraw/zinc/23/72/61/374237261.db2.gz CYFDMBRLMKKFJK-UHFFFAOYSA-N 0 0 343.390 -1.525 50 0 EAAARN COc1c(O)cc2c(c1O)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC2=O ZINC000001638183 286187168 /nfs/dbraw/zinc/18/71/68/286187168.db2.gz YWJXCIXBAKGUKZ-CVFORSQPSA-N 0 0 328.273 -1.201 50 0 in-vitro EAAARN COC(=O)c1cn([C@@H]2[C@H]([C@H](O)CO)O[C@H]3OC(C)(C)O[C@@H]23)nn1 ZINC000001660345 374799610 /nfs/dbraw/zinc/79/96/10/374799610.db2.gz RQCUDMSIMHVSIF-RWHSBRQSSA-N 0 0 329.309 -1.165 50 0 EAAARN C[C@H](O)[C@H](O)[C@@H]1CNc2[nH]c(N)nc(=O)c2N1C(=O)c1cccnc1 ZINC000002077967 374237081 /nfs/dbraw/zinc/23/70/81/374237081.db2.gz YVUVMULMQUVMLL-ARENWVFISA-N 0 0 346.347 -1.070 50 0 EAAARN C[NH+](C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000002257505 289107372 /nfs/dbraw/zinc/10/73/72/289107372.db2.gz GSEWBNLFBWFHMC-WCBMZHEXSA-N 0 0 328.412 -1.502 50 0 EAAARN C[NH+](C)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000002257506 289107645 /nfs/dbraw/zinc/10/76/45/289107645.db2.gz GSEWBNLFBWFHMC-WPRPVWTQSA-N 0 0 328.412 -1.502 50 0 EAAARN Cn1c2nc(SC[C@H](O)CO)n(CC(N)=O)c2c(=O)[nH]c1=O ZINC000002271594 375154856 /nfs/dbraw/zinc/15/48/56/375154856.db2.gz JUBPTGCYPSNKLE-RXMQYKEDSA-N 0 0 329.338 -2.646 50 0 EAAARN Cn1c2nc(SC[C@@H](O)CO)n(CC(N)=O)c2c(=O)[nH]c1=O ZINC000002271595 209834950 /nfs/dbraw/zinc/83/49/50/209834950.db2.gz JUBPTGCYPSNKLE-YFKPBYRVSA-N 0 0 329.338 -2.646 50 0 EAAARN CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O ZINC000002345436 375172674 /nfs/dbraw/zinc/17/26/74/375172674.db2.gz LTTQZJUUSXSEKR-UHFFFAOYSA-N 0 0 341.349 -1.436 50 0 EAAARN O=c1c2cc3c(=O)n(CCCO)c(=O)c3cc2c(=O)n1CCCO ZINC000002365034 201530329 /nfs/dbraw/zinc/53/03/29/201530329.db2.gz VBMAVLURMSVYGC-UHFFFAOYSA-N 0 0 332.312 -1.323 50 0 EAAARN O=C([C@H]1CCCNC1=O)N1CCN(C(=O)[C@H]2CCCNC2=O)CC1 ZINC000002452908 518201865 /nfs/dbraw/zinc/20/18/65/518201865.db2.gz BJHQZIOEAMVFJU-RYUDHWBXSA-N 0 0 336.392 -1.290 50 0 EAAARN O=C([C@@H]1CCCNC1=O)N1CCN(C(=O)[C@@H]2CCCNC2=O)CC1 ZINC000002452909 375195420 /nfs/dbraw/zinc/19/54/20/375195420.db2.gz BJHQZIOEAMVFJU-VXGBXAGGSA-N 0 0 336.392 -1.290 50 0 EAAARN O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1 ZINC000002468869 209854136 /nfs/dbraw/zinc/85/41/36/209854136.db2.gz RGWJKANXFYJKHN-UHFFFAOYSA-N 0 0 339.348 -2.147 50 0 in-vitro EAAARN CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-] ZINC000002558721 280274912 /nfs/dbraw/zinc/27/49/12/280274912.db2.gz PPINMSZPTPRQQB-UMNHJUIQSA-N 0 0 342.396 -1.334 50 0 EAAARN Cn1c2nc(NCc3ccco3)n(C[C@@H](O)CO)c2c(=O)n(C)c1=O ZINC000002595444 374239704 /nfs/dbraw/zinc/23/97/04/374239704.db2.gz XNVHAGBZNLSIQK-SECBINFHSA-N 0 0 349.347 -1.008 50 0 EAAARN O=C(N1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000002885378 374239809 /nfs/dbraw/zinc/23/98/09/374239809.db2.gz IINXKQHEAQATBT-UHFFFAOYSA-N 0 0 348.425 -1.367 50 0 EAAARN NS(=O)(=O)c1ccc(NC(=O)Cn2c[n+]([N-][N+](=O)[O-])cn2)cc1 ZINC000002906001 668399215 /nfs/dbraw/zinc/39/92/15/668399215.db2.gz GPNVOXZNTGNEQT-UHFFFAOYSA-O 0 0 342.317 -1.808 50 0 EAAARN C[N@H+](C[C@@H](O)CNS(=O)(=O)[O-])C[C@H](O)CN1CCOCC1 ZINC000003154137 668605842 /nfs/dbraw/zinc/60/58/42/668605842.db2.gz GIMCOFJSJAEUJQ-QWRGUYRKSA-N 0 0 327.403 -2.635 50 0 EAAARN Cn1c(N)c(C(=O)COC(=O)c2ccc[nH]c2=O)c(=O)n(C)c1=O ZINC000003232738 209983974 /nfs/dbraw/zinc/98/39/74/209983974.db2.gz NIFJVIRGXGHBNM-UHFFFAOYSA-N 0 0 334.288 -1.606 50 0 EAAARN Cn1c(N)c(C(=O)COC(=O)C2=COCCO2)c(=O)n(C)c1=O ZINC000003333243 210010432 /nfs/dbraw/zinc/01/04/32/210010432.db2.gz WUHUPHFONZEEKH-UHFFFAOYSA-N 0 0 325.277 -1.720 50 0 EAAARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2cnnn2)cc1 ZINC000003334468 375223443 /nfs/dbraw/zinc/22/34/43/375223443.db2.gz TYYZEVDHCXFEMS-UHFFFAOYSA-N 0 0 340.321 -1.498 50 0 EAAARN Cn1c(N)c(C(=O)COC(=O)c2cc(O)ccc2N)c(=O)n(C)c1=O ZINC000003346658 210014846 /nfs/dbraw/zinc/01/48/46/210014846.db2.gz FKRIZEGLGOEJAH-UHFFFAOYSA-N 0 0 348.315 -1.006 50 0 EAAARN COC(=O)[C@H]1C2OC([C@@H]1C(=O)OC)[C@H](C(=O)OC)[C@H]2C(=O)OC ZINC000003843457 291809664 /nfs/dbraw/zinc/80/96/64/291809664.db2.gz UHWABLZUHZCDLY-OUUZFZCISA-N 0 0 330.289 -1.076 50 0 EAAARN O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 ZINC000003860441 210080819 /nfs/dbraw/zinc/08/08/19/210080819.db2.gz XHCADAYNFIFUHF-TVKJYDDYSA-N 0 0 340.284 -1.323 50 0 biogenic,world EAAARN COc1c(O)cc2c(c1O)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC2=O ZINC000003871709 286187150 /nfs/dbraw/zinc/18/71/50/286187150.db2.gz YWJXCIXBAKGUKZ-CIDZOKSYSA-N 0 0 328.273 -1.201 50 0 in-vitro EAAARN COc1c(O)cc2c(c1O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC2=O ZINC000003871710 210082360 /nfs/dbraw/zinc/08/23/60/210082360.db2.gz YWJXCIXBAKGUKZ-WKPZMQOZSA-N 0 0 328.273 -1.201 50 0 biogenic,in-vitro EAAARN COc1c(O)cc2c(c1O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC2=O ZINC000003871711 210081516 /nfs/dbraw/zinc/08/15/16/210081516.db2.gz YWJXCIXBAKGUKZ-IRYWKEIJSA-N 0 0 328.273 -1.201 50 0 biogenic,in-vitro EAAARN Nc1cc(C(=O)NC[C@H](O)CO)cc(C(=O)NC[C@H](O)CO)c1 ZINC000003882544 210083644 /nfs/dbraw/zinc/08/36/44/210083644.db2.gz XOZGAPXHJKSZCU-RYUDHWBXSA-N 0 0 327.337 -2.565 50 0 EAAARN Nc1cc(C(=O)NC[C@@H](O)CO)cc(C(=O)NC[C@@H](O)CO)c1 ZINC000003882547 210083494 /nfs/dbraw/zinc/08/34/94/210083494.db2.gz XOZGAPXHJKSZCU-VXGBXAGGSA-N 0 0 327.337 -2.565 50 0 EAAARN O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc2o1 ZINC000003894276 210084780 /nfs/dbraw/zinc/08/47/80/210084780.db2.gz XHCADAYNFIFUHF-NBRWMIFNSA-N 0 0 340.284 -1.323 50 0 biogenic,in-man EAAARN O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc2o1 ZINC000003894277 210085458 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