smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+][C@H]1[C@@H](OC)[C@@H](O)[C@@H]([NH3+])[C@@H](O[C@@H]2O[C@H]([C@H](C)[NH3+])CC[C@@H]2[NH3+])[C@H]1O ZINC000003830241 201360855 /nfs/dbraw/zinc/36/08/55/201360855.db2.gz WFMQYKIRAVMXSU-PUQONPMMSA-N 4 0 348.444 -2.783 10 0 EAAERP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(N)=O ZINC000004899478 210316148 /nfs/dbraw/zinc/31/61/48/210316148.db2.gz PCGBBJONIZCEQE-IUCAKERBSA-N 2 0 327.389 -2.912 10 0 EAAERP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004899741 210316688 /nfs/dbraw/zinc/31/66/88/210316688.db2.gz XWTVSBXZYCPNKG-RYUDHWBXSA-N 2 0 336.396 -1.505 10 0 EAAERP [NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004899778 374241085 /nfs/dbraw/zinc/24/10/85/374241085.db2.gz NKKFVJRLCCUJNA-QWRGUYRKSA-N 2 0 331.417 -1.743 10 0 EAAERP NC(=O)CNC(=O)[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000005413064 685196671 /nfs/dbraw/zinc/19/66/71/685196671.db2.gz SHAVAUDERMUSPN-VWYCJHECSA-N 2 0 339.400 -2.600 10 0 EAAERP NC(=O)CNC(=O)[C@H](C[C@H]1C=NC=N1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000005413066 685196483 /nfs/dbraw/zinc/19/64/83/685196483.db2.gz SHAVAUDERMUSPN-DCAQKATOSA-N 2 0 339.400 -2.600 10 0 EAAERP CO[C@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@@H]2O)O[C@H]1C[NH3+] ZINC000005606614 685121170 /nfs/dbraw/zinc/12/11/70/685121170.db2.gz MQSKXDGVLLTXDW-OBWLTFONSA-N 4 0 336.389 -4.462 10 0 EAAERP CO[C@@H]1[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O)[C@@H]2O)O[C@H](C[NH3+])[C@@H]1O ZINC000005606623 685121138 /nfs/dbraw/zinc/12/11/38/685121138.db2.gz MBCXYMHJZHVECL-DBXIUEQSSA-N 4 0 336.389 -4.462 10 0 EAAERP C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2O[C@H]([C@H](C)[NH3+])CC[C@@H]2[NH3+])C[C@H]([NH3+])[C@@H]1OC ZINC000005763224 685121264 /nfs/dbraw/zinc/12/12/64/685121264.db2.gz XMAFLLCVEUQEGO-ZJBSYBEISA-N 4 0 332.445 -1.754 10 0 EAAERP C[NH2+]C[C@@H]1CC[C@H]([NH3+])[C@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([NH2+]C)[C@@H]2O)O1 ZINC000005996399 560204209 /nfs/dbraw/zinc/20/42/09/560204209.db2.gz GKYYNFPFPFRFFN-QVTIANKISA-N 4 0 332.445 -1.882 10 0 in-vitro EAAERP NC(=O)CNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000006553992 686420439 /nfs/dbraw/zinc/42/04/39/686420439.db2.gz DIBAKBGYJUCGDL-WDEREUQCSA-N 2 0 339.400 -2.505 10 0 EAAERP C[N@H+](C/C=C\C[NH3+])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000013888823 374900572 /nfs/dbraw/zinc/90/05/72/374900572.db2.gz YWJCZGDVJQLZET-GGHFOJMISA-N 2 0 349.395 -1.526 10 0 EAAERP OCCN1CC[NH+](CCO)CCN(CCO)CC[NH+](CCO)CC1 ZINC000033791614 374381103 /nfs/dbraw/zinc/38/11/03/374381103.db2.gz YPHIRJIQSXLKOH-UHFFFAOYSA-N 2 0 348.488 -2.823 10 0 EAAERP [NH3+]CCCC[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039821024 685404240 /nfs/dbraw/zinc/40/42/40/685404240.db2.gz NKKFVJRLCCUJNA-MNOVXSKESA-N 2 0 331.417 -1.743 10 0 EAAERP [NH3+]CCCC[C@@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000039821028 685403897 /nfs/dbraw/zinc/40/38/97/685403897.db2.gz NKKFVJRLCCUJNA-WDEREUQCSA-N 2 0 331.417 -1.743 10 0 EAAERP [NH3+]CCCC[C@@H]([NH3+])C(=O)NCC(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000039821032 685404144 /nfs/dbraw/zinc/40/41/44/685404144.db2.gz NKKFVJRLCCUJNA-GHMZBOCLSA-N 2 0 331.417 -1.743 10 0 EAAERP NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000060257296 685461632 /nfs/dbraw/zinc/46/16/32/685461632.db2.gz DIBAKBGYJUCGDL-MNOVXSKESA-N 2 0 339.400 -2.505 10 0 EAAERP NC(=O)CNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000060257298 685068776 /nfs/dbraw/zinc/06/87/76/685068776.db2.gz DIBAKBGYJUCGDL-GHMZBOCLSA-N 2 0 339.400 -2.505 10 0 EAAERP CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O ZINC000090764095 685179866 /nfs/dbraw/zinc/17/98/66/685179866.db2.gz VROBSHYMNDGCOG-UWVGGRQHSA-N 2 0 343.432 -2.291 10 0 EAAERP NC(=O)Cn1ccnc1[C@@H]1CCC[N@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000095507251 670588067 /nfs/dbraw/zinc/58/80/67/670588067.db2.gz NKOSZVSVTWIVLO-CYBMUJFWSA-N 2 0 334.424 -1.020 10 0 EAAERP NC(=O)Cn1ccnc1[C@H]1CCC[N@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000095507252 670588605 /nfs/dbraw/zinc/58/86/05/670588605.db2.gz NKOSZVSVTWIVLO-ZDUSSCGKSA-N 2 0 334.424 -1.020 10 0 EAAERP C1C[NH2+]CCNCC[NH2+]CCNCC[NH2+]CCNCC[NH2+]CCN1 ZINC000096395032 685769378 /nfs/dbraw/zinc/76/93/78/685769378.db2.gz WOOFZEBAAKJMRJ-UHFFFAOYSA-N 4 0 344.552 -3.283 10 0 EAAERP [NH3+]CCNC(=O)c1cc(C(=O)NCC[NH3+])cc(C(=O)NCC[NH3+])c1 ZINC000139661837 685597807 /nfs/dbraw/zinc/59/78/07/685597807.db2.gz XIZBOOGJWNVPFD-UHFFFAOYSA-N 3 0 336.396 -2.248 10 0 EAAERP O=C(NCC[NH2+]CCO)c1cccc(C(=O)NCC[NH2+]CCO)n1 ZINC000143795366 374381323 /nfs/dbraw/zinc/38/13/23/374381323.db2.gz IQNLDHSROGCYCJ-UHFFFAOYSA-N 2 0 339.396 -2.295 10 0 EAAERP C[NH+](C)C[C@@H]1CN(CC(O)CN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000181800205 265136824 /nfs/dbraw/zinc/13/68/24/265136824.db2.gz FUXRIQWQCFPVCX-IAGOWNOFSA-N 2 0 344.500 -1.128 10 0 EAAERP NC(=O)CC[C@H]([NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH3+])C(=O)[O-] ZINC000206823003 685114754 /nfs/dbraw/zinc/11/47/54/685114754.db2.gz UYHQVJZKZUUNPN-ZDUSSCGKSA-N 3 0 331.461 -1.007 10 0 EAAERP C[NH+]1CCN(CNC(=O)CCC(=O)NCN2CC[NH+](C)CC2)CC1 ZINC000207613692 685757596 /nfs/dbraw/zinc/75/75/96/685757596.db2.gz HRVMWPRAISWDAI-UHFFFAOYSA-N 2 0 340.472 -1.591 10 0 EAAERP NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+] ZINC000208671759 685181993 /nfs/dbraw/zinc/18/19/93/685181993.db2.gz CEQLNMDCZOVWPK-MNOVXSKESA-N 2 0 339.400 -2.505 10 0 EAAERP NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)C[NH3+] ZINC000208671793 685182046 /nfs/dbraw/zinc/18/20/46/685182046.db2.gz CEQLNMDCZOVWPK-GHMZBOCLSA-N 2 0 339.400 -2.505 10 0 EAAERP NC(=O)CC[C@@H]([NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH3+])C(=O)[O-] ZINC000214831738 685061803 /nfs/dbraw/zinc/06/18/03/685061803.db2.gz UYHQVJZKZUUNPN-CYBMUJFWSA-N 3 0 331.461 -1.007 10 0 EAAERP C[NH+](C)C[C@H]1CN(CC(O)CN2CCO[C@@H](C[NH+](C)C)C2)CCO1 ZINC000245911148 265102710 /nfs/dbraw/zinc/10/27/10/265102710.db2.gz FUXRIQWQCFPVCX-IRXDYDNUSA-N 2 0 344.500 -1.128 10 0 EAAERP C[NH+](C)C[C@H]1CN(C[C@H](O)CN2CCO[C@H](C[NH+](C)C)C2)CCO1 ZINC000245911154 265279741 /nfs/dbraw/zinc/27/97/41/265279741.db2.gz FUXRIQWQCFPVCX-OSYLJGHBSA-N 2 0 344.500 -1.128 10 0 EAAERP C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2O[C@H]([C@H](C)[NH3+])CC[C@@H]2[NH3+])[C@H]([NH3+])[C@H](O)[C@H]1OC ZINC000256008642 536378169 /nfs/dbraw/zinc/37/81/69/536378169.db2.gz WFMQYKIRAVMXSU-KSMSUTHXSA-N 4 0 348.444 -2.783 10 0 EAAERP C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2O[C@H]([C@H](C)[NH3+])CC[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@H]1OC ZINC000256008643 536378490 /nfs/dbraw/zinc/37/84/90/536378490.db2.gz WFMQYKIRAVMXSU-OGKGMMRYSA-N 4 0 348.444 -2.783 10 0 EAAERP C[NH2+][C@H]1[C@@H](OC)[C@H](O)[C@@H]([NH3+])[C@@H](O[C@@H]2O[C@H]([C@H](C)[NH3+])CC[C@@H]2[NH3+])[C@H]1O ZINC000256008644 201192157 /nfs/dbraw/zinc/19/21/57/201192157.db2.gz WFMQYKIRAVMXSU-SPSJKKBSSA-N 4 0 348.444 -2.783 10 0 EAAERP CN(CC(=O)N1CC[NH2+]CC1)CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000261619537 265061299 /nfs/dbraw/zinc/06/12/99/265061299.db2.gz ANFLVCKFTYUABQ-LBPRGKRZSA-N 2 0 325.413 -1.926 10 0 EAAERP NC(=O)[C@@H]1CCCN(C(=O)C[N@@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)C1 ZINC000261684393 265275451 /nfs/dbraw/zinc/27/54/51/265275451.db2.gz NCYHLFCTAOIVHL-CHWSQXEVSA-N 2 0 339.440 -1.503 10 0 EAAERP NC(=O)[C@@H]1CCCN(C(=O)C[N@@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)C1 ZINC000261684396 685055988 /nfs/dbraw/zinc/05/59/88/685055988.db2.gz NCYHLFCTAOIVHL-OLZOCXBDSA-N 2 0 339.440 -1.503 10 0 EAAERP NC(=O)[C@H]1CCCN(C(=O)C[N@@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)C1 ZINC000261684400 265184799 /nfs/dbraw/zinc/18/47/99/265184799.db2.gz NCYHLFCTAOIVHL-QWHCGFSZSA-N 2 0 339.440 -1.503 10 0 EAAERP NC(=O)[C@H]1CCCN(C(=O)C[N@@H+]2CCC[C@H](C(=O)NCC[NH3+])C2)C1 ZINC000261684403 685055787 /nfs/dbraw/zinc/05/57/87/685055787.db2.gz NCYHLFCTAOIVHL-STQMWFEESA-N 2 0 339.440 -1.503 10 0 EAAERP C[C@H](O)C[NH+]1CCC(CN(C)C(=O)CN2CCNCC2=O)CC1 ZINC000261980731 265363916 /nfs/dbraw/zinc/36/39/16/265363916.db2.gz HWBDOPJRJRIHCU-ZDUSSCGKSA-N 2 0 326.441 -1.031 10 0 EAAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)CNC(=O)C[NH3+])CC2)C1 ZINC000262453941 415174425 /nfs/dbraw/zinc/17/44/25/415174425.db2.gz WLYSALHSMNATCR-AWEZNQCLSA-N 2 0 341.456 -1.685 10 0 EAAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)CNC(=O)C[NH3+])CC2)C1 ZINC000262453942 265034224 /nfs/dbraw/zinc/03/42/24/265034224.db2.gz WLYSALHSMNATCR-CQSZACIVSA-N 2 0 341.456 -1.685 10 0 EAAERP COC(=O)Cn1ncc(NC(C[NH3+])C[NH3+])c(Br)c1=O ZINC000389304306 686405541 /nfs/dbraw/zinc/40/55/41/686405541.db2.gz NDHVYUWIGFNDLB-UHFFFAOYSA-N 2 0 334.174 -1.123 10 0 EAAERP CC1(C)OC[C@@H](N2CC[NH2+]CCN(C=O)CC[NH2+]CC2)[C@H](O)CO1 ZINC000504287185 685660730 /nfs/dbraw/zinc/66/07/30/685660730.db2.gz DGWLGINONHYRMS-HUUCEWRRSA-N 2 0 344.456 -1.548 10 0 EAAERP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]1O ZINC000504430164 685661603 /nfs/dbraw/zinc/66/16/03/685661603.db2.gz NYPNSRUEPMFDBL-OTOBBBGKSA-N 3 0 349.428 -3.141 10 0 EAAERP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@@H]([NH2+]C)[C@@H]1O ZINC000504430165 685661820 /nfs/dbraw/zinc/66/18/20/685661820.db2.gz NYPNSRUEPMFDBL-VQNLZTSESA-N 3 0 349.428 -3.141 10 0 EAAERP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O ZINC000504430166 685661850 /nfs/dbraw/zinc/66/18/50/685661850.db2.gz NYPNSRUEPMFDBL-XZSAHJKXSA-N 3 0 349.428 -3.141 10 0 EAAERP CC[NH2+][C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@@H]1O ZINC000504430167 685661794 /nfs/dbraw/zinc/66/17/94/685661794.db2.gz NYPNSRUEPMFDBL-YKWCWKCGSA-N 3 0 349.428 -3.141 10 0 EAAERP CC[C@H](C)[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@H]1NC(N)=[NH+][C@H]2O ZINC000605693655 685152742 /nfs/dbraw/zinc/15/27/42/685152742.db2.gz XJTDWAZCSUAPJG-HTFCKZLJSA-N 2 0 344.416 -2.120 10 0 EAAERP CC[C@H](C)[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@@H]1NC(N)=[NH+][C@@H]2O ZINC000605693656 685152868 /nfs/dbraw/zinc/15/28/68/685152868.db2.gz XJTDWAZCSUAPJG-KKJSVHSVSA-N 2 0 344.416 -2.120 10 0 EAAERP CC[C@H](C)[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@@H]1NC(N)=[NH+][C@H]2O ZINC000605693657 685152715 /nfs/dbraw/zinc/15/27/15/685152715.db2.gz XJTDWAZCSUAPJG-NGDQXYMTSA-N 2 0 344.416 -2.120 10 0 EAAERP CC[C@H](C)[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@H]1NC(N)=[NH+][C@@H]2O ZINC000605693658 685152738 /nfs/dbraw/zinc/15/27/38/685152738.db2.gz XJTDWAZCSUAPJG-UHFZAUJKSA-N 2 0 344.416 -2.120 10 0 EAAERP [NH3+]CC(C[NH3+])NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000703979348 685800101 /nfs/dbraw/zinc/80/01/01/685800101.db2.gz MREFLBTWRNHAKP-UHFFFAOYSA-N 2 0 340.405 -1.122 10 0 EAAERP [NH3+]CC(C[NH3+])NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000703982078 685800228 /nfs/dbraw/zinc/80/02/28/685800228.db2.gz GMGGJMBOEFOXLN-UHFFFAOYSA-N 2 0 326.378 -1.512 10 0 EAAERP