smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]C[C@@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O ZINC000004523419 207025054 /nfs/dbraw/zinc/02/50/54/207025054.db2.gz UNJJHOQIVSZFDN-LYFYHCNISA-N 1 0 353.116 -1.252 1 0 FAAFRO C[NH2+]CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000013800513 211059689 /nfs/dbraw/zinc/05/96/89/211059689.db2.gz QJRULOWVWPKJHB-UHFFFAOYSA-N 1 0 356.813 -1.207 1 0 FAAFRO CN(CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(N)=[NH2+] ZINC000013800588 220094618 /nfs/dbraw/zinc/09/46/18/220094618.db2.gz DCHWBJNKHKXUAM-UHFFFAOYSA-N 1 0 364.413 -2.544 1 0 FAAFRO Nc1nc(NC[C@@H](O)C[NH3+])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013834715 211062240 /nfs/dbraw/zinc/06/22/40/211062240.db2.gz KISUCRLAARDFRO-MACXSXHHSA-N 1 0 355.355 -3.249 1 0 FAAFRO Nc1nc(=O)n([C@@H]2O[C@@H](C[NH3+])[C@H](O)[C@H]2F)cc1I ZINC000026390897 207914243 /nfs/dbraw/zinc/91/42/43/207914243.db2.gz PLTHDZDHDMWBBR-SKHQTKALSA-N 1 0 370.122 -1.015 1 0 FAAFRO [NH3+]C[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000033504457 208093765 /nfs/dbraw/zinc/09/37/65/208093765.db2.gz FMHHQKILSQAPJZ-MNCSTQPFSA-N 1 0 369.115 -2.281 1 0 FAAFRO CC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000038449515 208200637 /nfs/dbraw/zinc/20/06/37/208200637.db2.gz LVUYIEJZQHIBNE-KGLIPLIRSA-N 1 0 362.434 -1.033 1 0 FAAFRO CC(C)[C@H]([NH3+])C(=O)O[C@H]1[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@]1(C)O ZINC000040567699 205072168 /nfs/dbraw/zinc/07/21/68/205072168.db2.gz TVRCRTJYMVTEFS-WJNANMDESA-N 1 0 356.379 -1.639 1 0 FAAFRO CC(C)[C@@H]([NH3+])C(=O)O[C@H]1[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@@]1(C)O ZINC000040567701 205071757 /nfs/dbraw/zinc/07/17/57/205071757.db2.gz TVRCRTJYMVTEFS-KFOGKVHZSA-N 1 0 356.379 -1.639 1 0 FAAFRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000040915221 205084900 /nfs/dbraw/zinc/08/49/00/205084900.db2.gz BMEANLWXFGBEDK-UDTSGEQISA-N 1 0 366.378 -1.446 1 0 FAAFRO [NH3+][C@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000049018009 205167166 /nfs/dbraw/zinc/16/71/66/205167166.db2.gz GETGKLSBUUCMNG-DNJWOCCJSA-N 1 0 360.367 -2.716 1 0 FAAFRO [NH3+][C@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000049018012 205167979 /nfs/dbraw/zinc/16/79/79/205167979.db2.gz GETGKLSBUUCMNG-ARJQLEMFSA-N 1 0 360.367 -2.716 1 0 FAAFRO [NH3+][C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000049018017 211882702 /nfs/dbraw/zinc/88/27/02/211882702.db2.gz GETGKLSBUUCMNG-DLXSAYENSA-N 1 0 360.367 -2.716 1 0 FAAFRO [NH3+][C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000049018021 205166965 /nfs/dbraw/zinc/16/69/65/205166965.db2.gz GETGKLSBUUCMNG-LHOWKPSISA-N 1 0 360.367 -2.716 1 0 FAAFRO [NH3+][C@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049018409 221016728 /nfs/dbraw/zinc/01/67/28/221016728.db2.gz BPZYAHBYZPURAF-DNJWOCCJSA-N 1 0 358.351 -2.935 1 0 FAAFRO [NH3+][C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049018413 221016497 /nfs/dbraw/zinc/01/64/97/221016497.db2.gz BPZYAHBYZPURAF-DLXSAYENSA-N 1 0 358.351 -2.935 1 0 FAAFRO COc1ncnc2c1c(C(=[NH2+])NO)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O ZINC000049032573 205166812 /nfs/dbraw/zinc/16/68/12/205166812.db2.gz CCUMLAAZWYGZIM-FFXZEABUSA-N 1 0 353.335 -1.254 1 0 FAAFRO CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(C)[C@@H](C)C(N)=O ZINC000049046210 205169053 /nfs/dbraw/zinc/16/90/53/205169053.db2.gz YQYYSSWBEIIDLB-QXEWZRGKSA-N 1 0 371.442 -2.409 1 0 FAAFRO CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(N)=O ZINC000049049253 221017550 /nfs/dbraw/zinc/01/75/50/221017550.db2.gz ATPJZQHSTNYINS-NRPADANISA-N 1 0 357.415 -2.751 1 0 FAAFRO CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc2cnc[nH]2)C1=O ZINC000049088226 205169465 /nfs/dbraw/zinc/16/94/65/205169465.db2.gz GRXYUGGSZNLVFT-QWRGUYRKSA-N 1 0 351.363 -1.524 1 0 FAAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000085589296 571784731 /nfs/dbraw/zinc/78/47/31/571784731.db2.gz JXUGDUWBMKIJDC-MMWGEVLESA-N 1 0 358.443 -1.303 1 0 endogenous,in-man FAAFRO [NH2+]=C1N[C@@H]2[C@H](CO)NC(=[NH2+])N3C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@]23N1 ZINC000090697506 291020559 /nfs/dbraw/zinc/02/05/59/291020559.db2.gz AJLCXXKDNUGKKH-UOPPWDSKSA-N 1 0 352.329 -4.947 1 0 endogenous,in-man FAAFRO [NH2+]=C1N[C@@H]2[C@H](CO)NC(=[NH2+])N3C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@]23N1 ZINC000090697507 291020637 /nfs/dbraw/zinc/02/06/37/291020637.db2.gz AJLCXXKDNUGKKH-MZEQXDKDSA-N 1 0 352.329 -4.947 1 0 endogenous,in-man FAAFRO Nc1nc2c(ncn2COC2COP(=O)(CNCC[NH3+])OC2)c(=O)[nH]1 ZINC000096934862 209162823 /nfs/dbraw/zinc/16/28/23/209162823.db2.gz RKUFKQXGEXDEEQ-UHFFFAOYSA-N 1 0 373.310 -1.210 1 0 FAAFRO CCCCCCn1cc(CCC[NH2+][C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)nn1 ZINC000101345256 209223752 /nfs/dbraw/zinc/22/37/52/209223752.db2.gz SPFGFLKJRLUZKI-ZDVFKUJDSA-N 1 0 372.466 -1.433 1 0 FAAFRO Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)CNC(=O)C[NH3+])O2)c(=O)[nH]c1=O ZINC000061922249 205289817 /nfs/dbraw/zinc/28/98/17/205289817.db2.gz LKWGPCDSTRWQJF-YGOYTEALSA-N 1 0 355.351 -3.315 3 0 FAAFRO Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)[C@@H]3C[C@H](F)C[NH2+]3)O2)c(=O)[nH]c1=O ZINC000061922256 221136470 /nfs/dbraw/zinc/13/64/70/221136470.db2.gz IMCVRLYDPVIEGS-KKJSVHSVSA-N 1 0 356.354 -1.690 3 0 FAAFRO C[NH2+][C@H](C)C(=O)NC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000061945076 205289114 /nfs/dbraw/zinc/28/91/14/205289114.db2.gz HBALRGYHYUKLSE-UQAWHXBNSA-N 1 0 351.367 -2.248 3 0 FAAFRO