smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000017174577 182078353 /nfs/dbraw/zinc/07/83/53/182078353.db2.gz DVLCGDSBRKTUPZ-AFGBEZJOSA-N 0 0 317.382 -0.235 1 5 DBBFRN Cc1ccc2c(c1)[n+]([O-])c1c(=O)nc(NCCO)nc-1n2C ZINC000101155652 193809198 /nfs/dbraw/zinc/80/91/98/193809198.db2.gz KOGRXPHNZUKURL-UHFFFAOYSA-N 0 0 301.306 -0.221 1 5 DBBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@H](COC=O)OC=O ZINC000038819966 183010526 /nfs/dbraw/zinc/01/05/26/183010526.db2.gz RBAWEGYJSDPEHX-JTQLQIEISA-O 0 0 314.251 -0.459 1 5 in-man DBBFRN CC(=O)N[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)[C@@H](C)O ZINC000087528946 717137228 /nfs/dbraw/zinc/13/72/28/717137228.db2.gz VKNGBVYUXUSPPN-KOLCDFICSA-O 0 0 313.311 -0.288 1 5 in-vitro DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000253633121 717166223 /nfs/dbraw/zinc/16/62/23/717166223.db2.gz DVLCGDSBRKTUPZ-LMNBOPHZSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000004213557 181085406 /nfs/dbraw/zinc/08/54/06/181085406.db2.gz DNAWGBOKUFFVMB-PZIGJSDBSA-N 0 0 315.366 -0.315 1 5 DBBFRN O=[N+]([O-])c1ccccc1S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000016450546 182045377 /nfs/dbraw/zinc/04/53/77/182045377.db2.gz SZAOZNVCHHBUDZ-KQKFNCTQSA-N 0 0 317.319 -0.513 1 5 in-vitro DBBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@@H](COC=O)OC=O ZINC000038819965 183010350 /nfs/dbraw/zinc/01/03/50/183010350.db2.gz RBAWEGYJSDPEHX-SNVBAGLBSA-O 0 0 314.251 -0.459 1 5 in-man DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000100080420 717142220 /nfs/dbraw/zinc/14/22/20/717142220.db2.gz DNAWGBOKUFFVMB-UOTXVPMVSA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000169306643 717155371 /nfs/dbraw/zinc/15/53/71/717155371.db2.gz DVLCGDSBRKTUPZ-PSYMAZDRSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000253680494 717167422 /nfs/dbraw/zinc/16/74/22/717167422.db2.gz DNAWGBOKUFFVMB-KYBZKERUSA-N 0 0 315.366 -0.315 1 5 DBBFRN COc1ccc(N[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000003897457 181054243 /nfs/dbraw/zinc/05/42/43/181054243.db2.gz RSWFVIIFGFGSSP-JMQJUWAASA-N 0 0 314.294 -0.157 1 5 DBBFRN CCOc1ccc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000013471176 374387980 /nfs/dbraw/zinc/38/79/80/374387980.db2.gz AMZORTHDRNMFTE-RNJOBUHISA-N 0 0 314.294 -0.156 1 5 DBBFRN CC(=O)Nc1nc(NC[C@H](O)CO)c(Cl)nc1[N+](=O)[O-] ZINC000029392019 182563920 /nfs/dbraw/zinc/56/39/20/182563920.db2.gz PJHDYNJIFZCGQN-YFKPBYRVSA-N 0 0 305.678 -0.238 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000253680502 717167546 /nfs/dbraw/zinc/16/75/46/717167546.db2.gz DNAWGBOKUFFVMB-MQWZGVGHSA-N 0 0 315.366 -0.315 1 5 DBBFRN O=[N+]([O-])C(F)(CCNCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000073333653 191304369 /nfs/dbraw/zinc/30/43/69/191304369.db2.gz LYCRWTLFFAUEDK-UHFFFAOYSA-N 0 0 303.134 -0.681 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000034171894 182730729 /nfs/dbraw/zinc/73/07/29/182730729.db2.gz DVLCGDSBRKTUPZ-HYUSSBHPSA-N 0 0 317.382 -0.235 1 5 DBBFRN Cc1ccc(N[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-] ZINC000013155069 382572261 /nfs/dbraw/zinc/57/22/61/382572261.db2.gz QYGZBLQSDVTLBE-JZRPKSSGSA-N 0 0 314.294 -0.885 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)[C@@H](C)O ZINC000001587158 717088447 /nfs/dbraw/zinc/08/84/47/717088447.db2.gz DNAWGBOKUFFVMB-ONKJOZRQSA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000084462240 717135780 /nfs/dbraw/zinc/13/57/80/717135780.db2.gz DVLCGDSBRKTUPZ-JKQDNEAJSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000253680499 717167493 /nfs/dbraw/zinc/16/74/93/717167493.db2.gz DNAWGBOKUFFVMB-LUYRDZSISA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000005733297 181278796 /nfs/dbraw/zinc/27/87/96/181278796.db2.gz DVLCGDSBRKTUPZ-YCPXMGHRSA-N 0 0 317.382 -0.235 1 5 DBBFRN O=c1[nH]c2cc(CN3CCOCC3)c([N+](=O)[O-])cc2[nH]c1=O ZINC000027749184 581101834 /nfs/dbraw/zinc/10/18/34/581101834.db2.gz CXKSAHMSWUMHTG-UHFFFAOYSA-N 0 0 306.278 -0.043 1 5 DBBFRN CC[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000014515386 717110190 /nfs/dbraw/zinc/11/01/90/717110190.db2.gz BHPAZNYFNIYRGM-VQECKUQYSA-N 0 0 301.339 -0.561 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@@+]2([O-])CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000254142522 717170289 /nfs/dbraw/zinc/17/02/89/717170289.db2.gz DVLCGDSBRKTUPZ-FVXHWKGMSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000017174574 182078449 /nfs/dbraw/zinc/07/84/49/182078449.db2.gz DVLCGDSBRKTUPZ-VECWXRPPSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@H]12)[C@@H](C)O ZINC000001722396 717089173 /nfs/dbraw/zinc/08/91/73/717089173.db2.gz DNAWGBOKUFFVMB-YSHWBMDCSA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000000000390 717087593 /nfs/dbraw/zinc/08/75/93/717087593.db2.gz DNAWGBOKUFFVMB-FZDFRVPBSA-N 0 0 315.366 -0.315 1 5 DBBFRN C[N+](C)(C)C[C@H](Cn1ccc(N)nc1=O)OC[P@@](=O)([O-])O ZINC000026980946 717114087 /nfs/dbraw/zinc/11/40/87/717114087.db2.gz AGTYBYJNORXZIU-VIFPVBQESA-O 0 0 321.294 -0.948 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@H]12)[C@H](C)O ZINC000136872010 717150554 /nfs/dbraw/zinc/15/05/54/717150554.db2.gz DNAWGBOKUFFVMB-JDSLSXLSSA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000255206896 717170950 /nfs/dbraw/zinc/17/09/50/717170950.db2.gz DNAWGBOKUFFVMB-POGFSQCLSA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OCC1=CC[N@@+]2([O-])CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000255206894 717171230 /nfs/dbraw/zinc/17/12/30/717171230.db2.gz DNAWGBOKUFFVMB-LLKOPVJYSA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000085507942 290887062 /nfs/dbraw/zinc/88/70/62/290887062.db2.gz ITHGOUDGAOKTJV-FZDFRVPBSA-N 0 0 316.374 -0.423 1 5 biogenic,in-vitro DBBFRN COc1ccc(N[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000003897456 181054068 /nfs/dbraw/zinc/05/40/68/181054068.db2.gz RSWFVIIFGFGSSP-AMIZFAKSSA-N 0 0 314.294 -0.157 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000253633119 717166204 /nfs/dbraw/zinc/16/62/04/717166204.db2.gz DVLCGDSBRKTUPZ-CVZQHSHTSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000299806622 717180367 /nfs/dbraw/zinc/18/03/67/717180367.db2.gz DNAWGBOKUFFVMB-APDPGRRMSA-N 0 0 315.366 -0.315 1 5 DBBFRN Cn1nc(-c2ccc([N+](=O)[O-])cc2)nc2c(=O)n(C)c(=O)nc1-2 ZINC000020442839 182218120 /nfs/dbraw/zinc/21/81/20/182218120.db2.gz FJVNBUQKMTUTQQ-UHFFFAOYSA-N 0 0 314.261 -0.051 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000253633122 717166280 /nfs/dbraw/zinc/16/62/80/717166280.db2.gz DVLCGDSBRKTUPZ-QIDIWCQUSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000253633123 717166430 /nfs/dbraw/zinc/16/64/30/717166430.db2.gz DVLCGDSBRKTUPZ-SWTKMSQOSA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000005553944 190621791 /nfs/dbraw/zinc/62/17/91/190621791.db2.gz DNAWGBOKUFFVMB-FVZLBROTSA-N 0 0 315.366 -0.315 1 5 biogenic,in-vitro DBBFRN Cn1ccnc1S(=O)(=O)NCCCn1cnc([N+](=O)[O-])n1 ZINC000084687833 192455523 /nfs/dbraw/zinc/45/55/23/192455523.db2.gz RCSYLCNJBLKWDC-UHFFFAOYSA-N 0 0 315.315 -0.712 1 5 DBBFRN Cc1ccc(N[C@@H]2O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-] ZINC000003151446 382640591 /nfs/dbraw/zinc/64/05/91/382640591.db2.gz QYGZBLQSDVTLBE-PJSNJIKXSA-N 0 0 314.294 -0.885 1 5 DBBFRN CC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000013551227 717108527 /nfs/dbraw/zinc/10/85/27/717108527.db2.gz ZHRISDYJXKPXAW-SNVBAGLBSA-O 0 0 300.268 -0.250 1 5 in-vitro DBBFRN C[N+](C)(C)C[C@@H](Cn1ccc(N)nc1=O)OC[P@@](=O)([O-])O ZINC000026980938 717113894 /nfs/dbraw/zinc/11/38/94/717113894.db2.gz AGTYBYJNORXZIU-SECBINFHSA-O 0 0 321.294 -0.948 1 5 DBBFRN Cc1ccc(N[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-] ZINC000013155070 382571927 /nfs/dbraw/zinc/57/19/27/382571927.db2.gz QYGZBLQSDVTLBE-NWBUJAPZSA-N 0 0 314.294 -0.885 1 5 DBBFRN Cc1ccc(N[C@H]2O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-] ZINC000013155068 382572559 /nfs/dbraw/zinc/57/25/59/382572559.db2.gz QYGZBLQSDVTLBE-VLJOUNFMSA-N 0 0 314.294 -0.885 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000169306641 717155572 /nfs/dbraw/zinc/15/55/72/717155572.db2.gz DVLCGDSBRKTUPZ-FFPCUQIISA-N 0 0 317.382 -0.235 1 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@+]2([O-])CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000254142525 717170322 /nfs/dbraw/zinc/17/03/22/717170322.db2.gz DVLCGDSBRKTUPZ-RNUZFXTQSA-N 0 0 317.382 -0.235 1 5 DBBFRN C[C@@H]1O[C@@H](c2nc3c([N+](=O)[O-])cccn3n2)[C@H](O)[C@H](O)[C@H]1O ZINC000095555864 185379753 /nfs/dbraw/zinc/37/97/53/185379753.db2.gz JFGAEKQROWIVQV-LSFGRMBMSA-N 0 0 310.266 -0.820 1 5 DBBFRN COc1ccc(N[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000003897455 181054342 /nfs/dbraw/zinc/05/43/42/181054342.db2.gz RSWFVIIFGFGSSP-YBJAMMKNSA-N 0 0 314.294 -0.157 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000017174575 182078405 /nfs/dbraw/zinc/07/84/05/182078405.db2.gz DVLCGDSBRKTUPZ-SEVGWBIRSA-N 0 0 317.382 -0.235 1 5 DBBFRN Nc1ncnc2c1c([N+](=O)[O-])cn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O ZINC000059023814 184134006 /nfs/dbraw/zinc/13/40/06/184134006.db2.gz DZCAHYNFPOMKID-DRTBCBBWSA-N 0 0 307.266 -0.883 1 5 DBBFRN C[C@@H]1O[C@@H](c2nc3c([N+](=O)[O-])cccn3n2)[C@H](O)[C@H](O)[C@@H]1O ZINC000095613491 185382792 /nfs/dbraw/zinc/38/27/92/185382792.db2.gz JFGAEKQROWIVQV-BOHATCBPSA-N 0 0 310.266 -0.820 1 5 DBBFRN CC(=O)Nc1nc(NC[C@@H](O)CO)c(Cl)nc1[N+](=O)[O-] ZINC000029392016 182563742 /nfs/dbraw/zinc/56/37/42/182563742.db2.gz PJHDYNJIFZCGQN-RXMQYKEDSA-N 0 0 305.678 -0.238 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000001587160 560182722 /nfs/dbraw/zinc/18/27/22/560182722.db2.gz DNAWGBOKUFFVMB-ZBEABRROSA-N 0 0 315.366 -0.315 1 5 biogenic,in-vitro DBBFRN CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@H]12)[C@@H](C)O ZINC000253680492 717167571 /nfs/dbraw/zinc/16/75/71/717167571.db2.gz DNAWGBOKUFFVMB-BCEUIYSSSA-N 0 0 315.366 -0.315 1 5 DBBFRN NC(=O)c1cc(N(CCO)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005732998 181278336 /nfs/dbraw/zinc/27/83/36/181278336.db2.gz PSYZNANYYIHBSV-UHFFFAOYSA-N 0 0 314.254 -0.607 1 5 DBBFRN COC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](C[N+](=O)[O-])N(C(C)=O)C1 ZINC000061931273 184196631 /nfs/dbraw/zinc/19/66/31/184196631.db2.gz BRGJXVLQMSIZDX-NXEZZACHSA-N 0 0 314.294 -0.372 3 5 DBBFRN CC(C)[C@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000034171896 717124209 /nfs/dbraw/zinc/12/42/09/717124209.db2.gz DVLCGDSBRKTUPZ-QDFFAXRSSA-N 0 0 317.382 -0.235 1 5 DBBFRN C=CC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000038791433 717126248 /nfs/dbraw/zinc/12/62/48/717126248.db2.gz SMXIWOJKKJRNEB-SNVBAGLBSA-O 0 0 312.279 -0.084 1 5 DBBFRN CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O ZINC000005553943 717099954 /nfs/dbraw/zinc/09/99/54/717099954.db2.gz DNAWGBOKUFFVMB-JXSDSIQZSA-N 0 0 315.366 -0.315 1 5 DBBFRN CC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000013514265 717108742 /nfs/dbraw/zinc/10/87/42/717108742.db2.gz RYCNUMLMNKHWPZ-SNVBAGLBSA-O 0 0 300.268 -0.250 1 5 in-vitro DBBFRN