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)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000000973119 570740916 /nfs/dbraw/zinc/74/09/16/570740916.db2.gz GWZWJYSFWAOCJZ-MNXVOIDGSA-N -1 3 388.304 -1.000 50 0 GAAAHM O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000001625228 560183119 /nfs/dbraw/zinc/18/31/19/560183119.db2.gz WZKJANWNNBJHRS-HNNUMXFLSA-N -1 3 387.352 -1.017 50 0 in-vitro GAAAHM O=C(COC(=O)c1cc(=O)[n-]c(=O)[nH]1)N1CCN(C(=O)c2ccco2)CC1 ZINC000002638175 203953016 /nfs/dbraw/zinc/95/30/16/203953016.db2.gz UYFJQRJUSNTKDR-UHFFFAOYSA-N -1 3 376.325 -1.202 50 0 GAAAHM O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000004293804 570366116 /nfs/dbraw/zinc/36/61/16/570366116.db2.gz WZKJANWNNBJHRS-UBEDBUPSSA-N -1 3 387.352 -1.017 50 0 GAAAHM CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005224441 570431755 /nfs/dbraw/zinc/43/17/55/570431755.db2.gz GWZWJYSFWAOCJZ-HKUMRIAESA-N -1 3 388.304 -1.000 50 0 GAAAHM COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012379846 1074832677 /nfs/dbraw/zinc/83/26/77/1074832677.db2.gz JBEJFKUHVMAFRY-RSXIPKFTSA-N -1 3 388.304 -1.000 50 0 GAAAHM COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000012379847 1074832669 /nfs/dbraw/zinc/83/26/69/1074832669.db2.gz JBEJFKUHVMAFRY-ZKCLLBTKSA-N -1 3 388.304 -1.000 50 0 GAAAHM CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013142997 1074826897 /nfs/dbraw/zinc/82/68/97/1074826897.db2.gz GWZWJYSFWAOCJZ-OPDFLTKYSA-N -1 3 388.304 -1.000 50 0 GAAAHM O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013306048 221265516 /nfs/dbraw/zinc/26/55/16/221265516.db2.gz NSJDMSBFUJXXCX-ADGXKJENSA-N -1 3 396.404 -3.155 50 0 biogenic GAAAHM COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016134127 1075891269 /nfs/dbraw/zinc/89/12/69/1075891269.db2.gz JBEJFKUHVMAFRY-TWJQMWNJSA-N -1 3 388.304 -1.000 50 0 GAAAHM O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000017198099 221381108 /nfs/dbraw/zinc/38/11/08/221381108.db2.gz WZKJANWNNBJHRS-JGLBJEFFSA-N -1 3 387.352 -1.017 50 0 GAAAHM Cc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)n[nH]1 ZINC000020532909 207201768 /nfs/dbraw/zinc/20/17/68/207201768.db2.gz HCPYSAWWDNYVGB-UHFFFAOYSA-N -1 3 382.402 -1.450 50 0 GAAAHM Cc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)[nH]n1 ZINC000020532909 207201764 /nfs/dbraw/zinc/20/17/64/207201764.db2.gz HCPYSAWWDNYVGB-UHFFFAOYSA-N -1 3 382.402 -1.450 50 0 GAAAHM CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000038299084 207304816 /nfs/dbraw/zinc/30/48/16/207304816.db2.gz GWZWJYSFWAOCJZ-SFTQSGBHSA-N -1 3 388.304 -1.000 50 0 GAAAHM O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000044699093 221953802 /nfs/dbraw/zinc/95/38/02/221953802.db2.gz WZKJANWNNBJHRS-DFANHVJVSA-N -1 3 387.352 -1.017 50 0 in-vitro GAAAHM CNS(=O)(=O)CCNS(=O)(=O)c1sc2c(c1C(=O)[O-])CCNC2 ZINC000067742861 222157893 /nfs/dbraw/zinc/15/78/93/222157893.db2.gz KLGNENHHBYEDEJ-UHFFFAOYSA-N -1 3 383.473 -1.081 50 0 GAAAHM Cn1ncc(N2CCO[C@H](CCNC(=O)c3cc(=O)[n-]c(=O)[nH]3)C2)cc1=O ZINC000072150202 136167009 /nfs/dbraw/zinc/16/70/09/136167009.db2.gz WVJZNLZHOUGBFJ-LLVKDONJSA-N -1 3 376.373 -1.818 50 0 GAAAHM Cn1ncc(N2CCO[C@@H](CCNC(=O)c3cc(=O)[n-]c(=O)[nH]3)C2)cc1=O ZINC000072150203 136167098 /nfs/dbraw/zinc/16/70/98/136167098.db2.gz WVJZNLZHOUGBFJ-NSHDSACASA-N -1 3 376.373 -1.818 50 0 GAAAHM CC(C)CN1CCN(C(=O)Cc2c[nH]c(=O)[n-]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072410908 205346816 /nfs/dbraw/zinc/34/68/16/205346816.db2.gz PLTORWQOHQBKKE-OLZOCXBDSA-N -1 3 384.458 -1.429 50 0 GAAAHM Cc1ncc(C(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)[n-]1 ZINC000072481268 208033518 /nfs/dbraw/zinc/03/35/18/208033518.db2.gz ASFYJAJDMQYBBW-OLZOCXBDSA-N -1 3 380.426 -1.062 50 0 GAAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O ZINC000077099878 1075780474 /nfs/dbraw/zinc/78/04/74/1075780474.db2.gz MLLOTBLCBAJCOJ-UHFFFAOYSA-N -1 3 399.319 -1.058 50 0 GAAAHM O=C(c1cnc[n-]c1=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077425878 136172003 /nfs/dbraw/zinc/17/20/03/136172003.db2.gz KUTKKURXAWSKGO-NWDGAFQWSA-N -1 3 376.398 -1.312 50 0 GAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077440291 222283424 /nfs/dbraw/zinc/28/34/24/222283424.db2.gz PQZZFXRVSRNDQT-OLZOCXBDSA-N -1 3 382.442 -1.675 50 0 GAAAHM O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000096220819 222398177 /nfs/dbraw/zinc/39/81/77/222398177.db2.gz NSJDMSBFUJXXCX-SDBHATRESA-N -1 3 396.404 -3.155 50 0 biogenic GAAAHM C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)[O-] ZINC000100042889 570265387 /nfs/dbraw/zinc/26/53/87/570265387.db2.gz PVTHJAPFENJVNC-MHRBZPPQSA-N -1 3 379.366 -4.328 50 0 biogenic,in-vitro GAAAHM O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000101101046 570813239 /nfs/dbraw/zinc/81/32/39/570813239.db2.gz NSJDMSBFUJXXCX-CKRXIKOQSA-N -1 3 396.404 -3.155 50 0 biogenic GAAAHM CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000101412302 570822401 /nfs/dbraw/zinc/82/24/01/570822401.db2.gz GWZWJYSFWAOCJZ-FMSGJZPZSA-N -1 3 388.304 -1.000 50 0 GAAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCCN1CCCS1(=O)=O ZINC000147799093 530168651 /nfs/dbraw/zinc/16/86/51/530168651.db2.gz FGMNVSUXXPCZRP-UHFFFAOYSA-N -1 3 395.235 -1.549 50 0 GAAAHM COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000229167948 1073875895 /nfs/dbraw/zinc/87/58/95/1073875895.db2.gz JBEJFKUHVMAFRY-HVTMNAMFSA-N -1 3 388.304 -1.000 50 0 GAAAHM O=c1[n-]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000239165221 527553573 /nfs/dbraw/zinc/55/35/73/527553573.db2.gz NSJDMSBFUJXXCX-JDTTZNEISA-N -1 3 396.404 -2.742 50 0 GAAAHM COCC(=O)N1CC[C@@H](NC(=O)c2cc(-n3cnnn3)ccc2[O-])[C@H](O)C1 ZINC000299773544 209086109 /nfs/dbraw/zinc/08/61/09/209086109.db2.gz DCMQBECJVWSIFE-TZMCWYRMSA-N -1 3 376.373 -1.294 50 0 GAAAHM