smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)Cc1cc(CC(C(N)=O)C(N)=O)ccc1OC ZINC000004337897 181099851 /nfs/dbraw/zinc/09/98/51/181099851.db2.gz UQXNNIHCBYRQIZ-UHFFFAOYSA-N 0 3 307.394 0.666 3 0 DCAFHN COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 ZINC000040951958 183150908 /nfs/dbraw/zinc/15/09/08/183150908.db2.gz GQLLWGBKHIKKDT-UONOGXRCSA-N 0 3 311.426 0.648 1 0 DCAFHN CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1N ZINC000014944938 581098622 /nfs/dbraw/zinc/09/86/22/581098622.db2.gz HEXKMBDBYKKIII-RRFJBIMHSA-N 0 3 309.410 0.868 1 0 DCAFHN CC(=O)N[C@H]1[C@H](N2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944938 581098623 /nfs/dbraw/zinc/09/86/23/581098623.db2.gz HEXKMBDBYKKIII-RRFJBIMHSA-N 0 3 309.410 0.868 1 0 DCAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)C=C[C@H](O)[C@@H]3O5 ZINC000005599928 181262215 /nfs/dbraw/zinc/26/22/15/181262215.db2.gz WYMBHLXUDPDGQJ-BRJGLHKUSA-N 0 3 301.342 0.313 1 0 DCAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000000001880 180667687 /nfs/dbraw/zinc/66/76/87/180667687.db2.gz UQCNKQCJZOAFTQ-VZEFYGNVSA-N 0 3 301.342 0.745 1 0 DCAFHN CN1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000003831256 290252790 /nfs/dbraw/zinc/25/27/90/290252790.db2.gz UQCNKQCJZOAFTQ-DXEWXGHRSA-N 0 3 301.342 0.745 1 0 DCAFHN CN(CCO)CCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O ZINC000003613198 181041085 /nfs/dbraw/zinc/04/10/85/181041085.db2.gz QOTRTIUPJIWTQI-SFHVURJKSA-N 0 3 316.401 0.944 1 0 DCAFHN CN(CCO)CCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O ZINC000003613202 181040653 /nfs/dbraw/zinc/04/06/53/181040653.db2.gz QOTRTIUPJIWTQI-GOSISDBHSA-N 0 3 316.401 0.944 1 0 DCAFHN CC(C)[C@@H]1C(=O)O[C@H]2[C@H](C)CN[C@H]2C(=O)NCCCCN1C ZINC000195346383 201382022 /nfs/dbraw/zinc/38/20/22/201382022.db2.gz WAPNTUKKBCHLJJ-SYQHCUMBSA-N 0 3 311.426 0.373 1 0 DCAFHN CN1[C@@H]2C[C@@H](O)[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 ZINC000003871565 181051035 /nfs/dbraw/zinc/05/10/35/181051035.db2.gz WTQYWNWRJNXDEG-RFBLXINOSA-N 0 3 305.374 0.902 1 0 biogenic,in-vitro DCAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5 ZINC000003875482 181051441 /nfs/dbraw/zinc/05/14/41/181051441.db2.gz UQCNKQCJZOAFTQ-ZCPGHIKRSA-N 0 3 301.342 0.745 1 0 DCAFHN Cn1cc(CN2CCC[C@H](Cn3cc(CCCO)nn3)C2)cn1 ZINC000019812336 182152958 /nfs/dbraw/zinc/15/29/58/182152958.db2.gz NLHDBPXRGJVWKT-AWEZNQCLSA-N 0 3 318.425 0.849 1 0 DCAFHN CC(=O)N[C@H]1[C@H]([N@@H+]2[C@H]3CC[C@@H]2CCC3)C=C(C(=O)[O-])C[C@@H]1N ZINC000014944956 581098630 /nfs/dbraw/zinc/09/86/30/581098630.db2.gz CBIVFZXLBGGJIX-XPABHHOTSA-N 0 3 307.394 0.619 1 0 DCAFHN CC(=O)N[C@H]1[C@H]([N@H+]2[C@H]3CC[C@@H]2CCC3)C=C(C(=O)[O-])C[C@@H]1N ZINC000014944956 581098631 /nfs/dbraw/zinc/09/86/31/581098631.db2.gz CBIVFZXLBGGJIX-XPABHHOTSA-N 0 3 307.394 0.619 1 0 DCAFHN CCSC[C@H]1N[C@@H](c2c[nH]c3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000003960047 181059389 /nfs/dbraw/zinc/05/93/89/181059389.db2.gz VWBWUCDQZUSUQC-KOMHVXODSA-N 0 3 309.395 0.028 1 0 DCAFHN Ic1nnn([C@@H]2CN3CCC2CC3)n1 ZINC000003779699 181045469 /nfs/dbraw/zinc/04/54/69/181045469.db2.gz KYFUTYWOYMZYPY-SSDOTTSWSA-N 0 3 305.123 0.544 1 0 DCAFHN COC(=O)C1=C(C)N[C@@]2(C)O[C@@](C)(O)C(C(C)=O)[C@@]12C(C)=O ZINC000195456269 201392492 /nfs/dbraw/zinc/39/24/92/201392492.db2.gz GUXWHVKCXPPRLQ-REBRKWNGSA-N 0 3 311.334 0.272 1 0 DCAFHN N[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCC1=O ZINC000066079303 184387514 /nfs/dbraw/zinc/38/75/14/184387514.db2.gz LHPVKAQXRWDGKP-RYUDHWBXSA-N 0 3 302.382 0.189 1 0 DCAFHN CN(C)CCNC(=O)Cn1ncc2c1c1ccccc1oc2=O ZINC000006770962 181386302 /nfs/dbraw/zinc/38/63/02/181386302.db2.gz AIDZRBPWBJFEDR-UHFFFAOYSA-N 0 3 314.345 0.821 1 0 DCAFHN CN(C)CCN1C[C@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1=O ZINC000299842597 257103543 /nfs/dbraw/zinc/10/35/43/257103543.db2.gz URDVRDCUPHQOEJ-STQMWFEESA-N 0 3 307.419 0.840 1 0 DCAFHN COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31[C@H](O)CN(C)C2 ZINC000004102382 181073553 /nfs/dbraw/zinc/07/35/53/181073553.db2.gz YLFKDWVECRVHGB-SYEQVDHESA-N 0 3 303.358 0.821 1 0 DCAFHN N[C@H](Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069488326 574416322 /nfs/dbraw/zinc/41/63/22/574416322.db2.gz JDUZNGBLRPFCNZ-GFCCVEGCSA-N 0 3 309.366 0.792 1 0 endogenous,in-vitro DCAFHN O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 ZINC000045393635 581100808 /nfs/dbraw/zinc/10/08/08/581100808.db2.gz VZKUYTWRUBYVAM-GFCCVEGCSA-N 0 3 307.375 0.219 1 0 DCAFHN COc1cccc(CN2CCN(C)C[C@@H]2C2=NCCN2)c1OC ZINC000145543036 186037075 /nfs/dbraw/zinc/03/70/75/186037075.db2.gz FCJIEVDSCWLCFJ-CQSZACIVSA-N 0 3 318.421 0.822 1 0 DCAFHN CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CS(C)(=O)=O)n1 ZINC000039220460 183015659 /nfs/dbraw/zinc/01/56/59/183015659.db2.gz POCBNURSICXWCO-GFCCVEGCSA-N 0 3 302.396 0.753 1 0 DCAFHN CC(C)(C)[NH2+]C[C@H](O)c1ccc([O-])c(CS(C)(=O)=O)n1 ZINC000039220459 183015418 /nfs/dbraw/zinc/01/54/18/183015418.db2.gz POCBNURSICXWCO-LBPRGKRZSA-N 0 3 302.396 0.753 1 0 DCAFHN Cn1cc(CN2CCC[C@@H](Cn3cc(CCCO)nn3)C2)cn1 ZINC000019812333 182152770 /nfs/dbraw/zinc/15/27/70/182152770.db2.gz NLHDBPXRGJVWKT-CQSZACIVSA-N 0 3 318.425 0.849 1 0 DCAFHN N[C@@H](CCCC[NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000040414377 183063486 /nfs/dbraw/zinc/06/34/86/183063486.db2.gz RBNBYHKGECMBTB-KBPBESRZSA-N 0 3 305.378 0.481 1 0 DCAFHN Cc1nn(C)c2ncnc(NC[C@H](O)CN3CCCCC3)c12 ZINC000072419281 279210330 /nfs/dbraw/zinc/21/03/30/279210330.db2.gz HEMLIRKIPUUUJX-LBPRGKRZSA-N 0 3 304.398 0.930 1 0 DCAFHN CC(=O)C1[C@H](c2cccnc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000002481209 278238269 /nfs/dbraw/zinc/23/82/69/278238269.db2.gz BIEHCHUXQPTPAS-ATZCPNFKSA-N 0 3 303.240 0.892 1 0 DCAFHN Cc1nn(C)c2ncnc(NC[C@@H](O)CN3CCCCC3)c12 ZINC000072419282 282291181 /nfs/dbraw/zinc/29/11/81/282291181.db2.gz HEMLIRKIPUUUJX-GFCCVEGCSA-N 0 3 304.398 0.930 1 0 DCAFHN COC(=O)C1=C(C)N[C@]2(C)O[C@](C)(O)C(C(C)=O)[C@@]12C(C)=O ZINC000195456281 201392057 /nfs/dbraw/zinc/39/20/57/201392057.db2.gz GUXWHVKCXPPRLQ-FAAHXZRKSA-N 0 3 311.334 0.272 1 0 DCAFHN N[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCCC1=O ZINC000066079304 184387409 /nfs/dbraw/zinc/38/74/09/184387409.db2.gz FWCJGYLNPZAQHS-STQMWFEESA-N 0 3 316.409 0.579 1 0 DCAFHN NCC(=O)N1CCn2c(nnc2-c2ccc(OC(F)F)cc2)C1 ZINC000103302979 185445815 /nfs/dbraw/zinc/44/58/15/185445815.db2.gz OUDHTFLYUDWELS-UHFFFAOYSA-N 0 3 323.303 0.847 1 0 DCAFHN COc1cccc(Cn2cc(C(=O)NCCN(C)C)nn2)c1 ZINC000004985782 181184840 /nfs/dbraw/zinc/18/48/40/181184840.db2.gz KLEPBMAIZWVISP-UHFFFAOYSA-N 0 3 303.366 0.626 3 0 DCAFHN COC(=O)C1=C(C)N[C@]2(C)O[C@@](C)(O)C(C(C)=O)[C@@]12C(C)=O ZINC000195456274 201391884 /nfs/dbraw/zinc/39/18/84/201391884.db2.gz GUXWHVKCXPPRLQ-NMFUWQPSSA-N 0 3 311.334 0.272 1 0 DCAFHN COc1ccccc1OCC(=O)N1C[C@H]2CN(C)CCO[C@@H]2C1 ZINC000299842606 257103652 /nfs/dbraw/zinc/10/36/52/257103652.db2.gz VCFHXBGPMRDLNB-CZUORRHYSA-N 0 3 320.389 0.863 1 0 DCAFHN CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000066103718 184389461 /nfs/dbraw/zinc/38/94/61/184389461.db2.gz LLUQYJRYJAPGMA-CAOSSQGBSA-N 0 3 319.442 0.123 1 0 DCAFHN CC(=O)Nc1ccc(OC(=O)[C@@H]2CCCN2C(=O)CN)cc1 ZINC000028335687 182521164 /nfs/dbraw/zinc/52/11/64/182521164.db2.gz HIOYARNMCOZWPA-ZDUSSCGKSA-N 0 3 305.334 0.500 1 0 DCAFHN CC(C)[C@H]1C(=O)O[C@H]2[C@H](C)CN[C@H]2C(=O)NCCCCN1C ZINC000195346376 201382401 /nfs/dbraw/zinc/38/24/01/201382401.db2.gz WAPNTUKKBCHLJJ-MQYQWHSLSA-N 0 3 311.426 0.373 1 0 DCAFHN O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2ccc([O-])cc2c1=O ZINC000003842786 181047641 /nfs/dbraw/zinc/04/76/41/181047641.db2.gz CZAVQJNRLVSWBX-CABCVRRESA-N 0 3 317.345 0.174 1 0 DCAFHN O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCCNCC1 ZINC000045393639 581100910 /nfs/dbraw/zinc/10/09/10/581100910.db2.gz VZKUYTWRUBYVAM-LBPRGKRZSA-N 0 3 307.375 0.219 1 0 DCAFHN CCC1=NO[C@@H](Cn2ncc(N3CCCN(C)CC3)cc2=O)C1 ZINC000019789790 182149449 /nfs/dbraw/zinc/14/94/49/182149449.db2.gz CZRVEXZBDDIMQS-OAHLLOKOSA-N 0 3 319.409 0.940 1 0 DCAFHN N[C@@H](CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387535 574417999 /nfs/dbraw/zinc/41/79/99/574417999.db2.gz PCEXWUYLXXVSGM-LBPRGKRZSA-N 0 3 309.366 0.792 1 0 endogenous,in-vitro DCAFHN CC(C)[C@H]1CN(c2ccncc2)C[C@@H]1NS(=O)(=O)N(C)C ZINC000091645213 193084337 /nfs/dbraw/zinc/08/43/37/193084337.db2.gz KVSQVKUVKZSFQB-KGLIPLIRSA-N 0 3 312.439 0.938 1 0 DCAFHN CCN1CCN(C)C[C@@H](NC(=O)c2[nH]nc3ccccc32)C1 ZINC000022928228 182342000 /nfs/dbraw/zinc/34/20/00/182342000.db2.gz NACFTHCDWDMEDV-GFCCVEGCSA-N 0 3 301.394 0.929 1 0 DCAFHN C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F ZINC000014953079 581095183 /nfs/dbraw/zinc/09/51/83/581095183.db2.gz HMPBOXLFPDXJJJ-BXKDBHETSA-N 0 3 311.332 0.572 1 0 DCAFHN COC(=O)[C@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C(=O)C21 ZINC000040587691 183106221 /nfs/dbraw/zinc/10/62/21/183106221.db2.gz JYCCBDSKURVFFQ-UGQGEIBHSA-N 0 3 310.689 0.993 1 0 in-vitro DCAFHN CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000066102961 184389535 /nfs/dbraw/zinc/38/95/35/184389535.db2.gz LLUQYJRYJAPGMA-QKPAOTATSA-N 0 3 319.442 0.123 1 0 DCAFHN Nc1nccc2c1cccc2S(=O)(=O)N1CCCNCC1 ZINC000066099959 184389351 /nfs/dbraw/zinc/38/93/51/184389351.db2.gz QITCSTCJTLZZMU-UHFFFAOYSA-N 0 3 306.391 0.801 1 0 DCAFHN N[C@H](CCCC[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387531 574418025 /nfs/dbraw/zinc/41/80/25/574418025.db2.gz PCEXWUYLXXVSGM-GFCCVEGCSA-N 0 3 309.366 0.792 1 0 endogenous,in-vitro DCAFHN CCO[C@H]1CCN[C@@H]1C(=O)Cn1cnc2cccc(F)c2c1=O ZINC000082152321 192361826 /nfs/dbraw/zinc/36/18/26/192361826.db2.gz MOCLKUFMBGPXLX-DZGCQCFKSA-N 0 3 319.336 0.872 1 0 DCAFHN CN1CCN(CCC(=O)Nc2cccc3c2CNC3=O)CC1 ZINC000022932316 182342858 /nfs/dbraw/zinc/34/28/58/182342858.db2.gz JZLGIPNLMDOTKK-UHFFFAOYSA-N 0 3 302.378 0.506 1 0 DCAFHN CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1 ZINC000095572961 185380622 /nfs/dbraw/zinc/38/06/22/185380622.db2.gz WXXGFNCJBKSHFH-ILXRZTDVSA-N 0 3 321.421 0.194 1 0 DCAFHN N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1 ZINC000013607023 181868292 /nfs/dbraw/zinc/86/82/92/181868292.db2.gz USMWCVGVKPHTMB-LLVKDONJSA-N 0 3 321.331 0.859 1 0 DCAFHN COC(=O)[C@@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C(=O)C21 ZINC000040587690 183105944 /nfs/dbraw/zinc/10/59/44/183105944.db2.gz JYCCBDSKURVFFQ-XPLICSAQSA-N 0 3 310.689 0.993 1 0 in-vitro DCAFHN CC(=O)C1[C@@H](c2cccnc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000004003401 278237949 /nfs/dbraw/zinc/23/79/49/278237949.db2.gz BIEHCHUXQPTPAS-IQJOONFLSA-N 0 3 303.240 0.892 1 0 DCAFHN CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@@H](C)[C@@]34C[C@]5([C@@H]1CCCN5CC3)[C@@]24O ZINC000095913394 560056742 /nfs/dbraw/zinc/05/67/42/560056742.db2.gz GEUQIQIOEWRBOW-BEXPWVKBSA-N 0 3 321.417 0.924 1 0 biogenic,in-vitro DCAFHN N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069488328 574416352 /nfs/dbraw/zinc/41/63/52/574416352.db2.gz JDUZNGBLRPFCNZ-LBPRGKRZSA-N 0 3 309.366 0.792 1 0 endogenous,in-vitro DCAFHN c1cnc(N2CCO[C@@H]3CN(CC4CCOCC4)C[C@H]32)nc1 ZINC000299841845 257104059 /nfs/dbraw/zinc/10/40/59/257104059.db2.gz AEHBMTGHTCYNLR-HUUCEWRRSA-N 0 3 304.394 0.793 1 0 DCAFHN COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](O)C[C@H]4[C@@H](C2)N(C)CC[C@]314 ZINC000096910740 185390903 /nfs/dbraw/zinc/39/09/03/185390903.db2.gz BJQNUZBUEACKKM-UVYLXKOISA-N 0 3 317.385 0.696 1 0 DCAFHN CN1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)C=C[C@H](O)[C@@H]3O5 ZINC000040786521 183133470 /nfs/dbraw/zinc/13/34/70/183133470.db2.gz WYMBHLXUDPDGQJ-PASATYPHSA-N 0 3 301.342 0.313 1 0 DCAFHN Cc1nc(N)sc1C(=O)N[C@H]1CN(CCO)C[C@@H]1C1CC1 ZINC000091536624 193070293 /nfs/dbraw/zinc/07/02/93/193070293.db2.gz YSBURUFMDNSCDT-MNOVXSKESA-N 0 3 310.423 0.466 1 0 DCAFHN CCC1=NO[C@H](Cn2ncc(N3CCCN(C)CC3)cc2=O)C1 ZINC000019789792 182149402 /nfs/dbraw/zinc/14/94/02/182149402.db2.gz CZRVEXZBDDIMQS-HNNXBMFYSA-N 0 3 319.409 0.940 1 0 DCAFHN