smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(C(c1nn[nH]n1)c1nn[nH]n1)C(c1nn[nH]n1)c1nn[nH]n1 ZINC000095122075 372897438 /nfs/dbraw/zinc/89/74/38/372897438.db2.gz WNUXDPHSFXLDJP-UHFFFAOYSA-N 0 2 316.253 -2.907 10 0 DAAELN CC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000005431340 373071353 /nfs/dbraw/zinc/07/13/53/373071353.db2.gz GLPFVICFSGSZMF-BDAKNGLRSA-N 0 2 311.298 -2.321 10 0 DAAELN CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-] ZINC000005431340 373071362 /nfs/dbraw/zinc/07/13/62/373071362.db2.gz GLPFVICFSGSZMF-BDAKNGLRSA-N 0 2 311.298 -2.321 10 0 DAAELN CN1CCN(CC(=O)N2CC[C@H]3OCC[N@@H+](C)[C@H]3C2)CC1=O ZINC000328911551 263322083 /nfs/dbraw/zinc/32/20/83/263322083.db2.gz GLKZYCBRIQVNFF-QWHCGFSZSA-N 0 2 310.398 -1.308 10 0 DAAELN CS(=O)(=O)N[C@H]1CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761531 954940158 /nfs/dbraw/zinc/94/01/58/954940158.db2.gz LEFCVNKIMFQJIJ-IUCAKERBSA-N 0 2 305.356 -1.705 10 0 DAAELN CS(=O)(=O)N[C@H]1CC[N@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761531 954940163 /nfs/dbraw/zinc/94/01/63/954940163.db2.gz LEFCVNKIMFQJIJ-IUCAKERBSA-N 0 2 305.356 -1.705 10 0 DAAELN O=C([O-])CNC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004095138 181072714 /nfs/dbraw/zinc/07/27/14/181072714.db2.gz GVCTYSKUHKXJDZ-DTWKUNHWSA-N 0 2 323.309 -2.084 10 0 DAAELN O=C([O-])CNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004095138 181072716 /nfs/dbraw/zinc/07/27/16/181072716.db2.gz GVCTYSKUHKXJDZ-DTWKUNHWSA-N 0 2 323.309 -2.084 10 0 DAAELN CNC(=O)NC1CC[NH+](CCS(=O)(=O)CC(=O)[O-])CC1 ZINC000702144185 954895552 /nfs/dbraw/zinc/89/55/52/954895552.db2.gz BVBIIRTWCVKKJR-UHFFFAOYSA-N 0 2 307.372 -1.121 10 0 DAAELN C[N@@H+]1CC[C@](O)(CNS(=O)(=O)c2cc(C(=O)[O-])no2)C1 ZINC000705793511 977293397 /nfs/dbraw/zinc/29/33/97/977293397.db2.gz JMACITIRBFYIQH-JTQLQIEISA-N 0 2 305.312 -1.282 10 0 DAAELN C[N@H+]1CC[C@](O)(CNS(=O)(=O)c2cc(C(=O)[O-])no2)C1 ZINC000705793511 977293406 /nfs/dbraw/zinc/29/34/06/977293406.db2.gz JMACITIRBFYIQH-JTQLQIEISA-N 0 2 305.312 -1.282 10 0 DAAELN O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(Cl)(Cl)Cl ZINC000144125560 372762711 /nfs/dbraw/zinc/76/27/11/372762711.db2.gz TWYUSSQPGUYVLE-UKFBFLRUSA-N 0 2 324.544 -1.727 10 0 DAAELN C[C@H](NC(=O)[C@@](C)([NH3+])NC(=O)CCC[P@H](=O)CO)C(=O)[O-] ZINC000144201357 373737792 /nfs/dbraw/zinc/73/77/92/373737792.db2.gz WVMOUNHZCMWRGY-CPCISQLKSA-N 0 2 323.286 -1.344 10 0 DAAELN C[C@H](NC(=O)[C@@](C)([NH3+])NC(=O)CCC[P@@H](=O)CO)C(=O)[O-] ZINC000144201357 373737800 /nfs/dbraw/zinc/73/78/00/373737800.db2.gz WVMOUNHZCMWRGY-CPCISQLKSA-N 0 2 323.286 -1.344 10 0 DAAELN O=C(O)OC[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O ZINC000004096063 560193814 /nfs/dbraw/zinc/19/38/14/560193814.db2.gz CIRNIUUAKUMAGX-KQYNXXCUSA-N 0 2 312.238 -1.567 10 0 in-vitro DAAELN CS(=O)(=O)N[C@H]1CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761529 954939863 /nfs/dbraw/zinc/93/98/63/954939863.db2.gz LEFCVNKIMFQJIJ-DTWKUNHWSA-N 0 2 305.356 -1.705 10 0 DAAELN CS(=O)(=O)N[C@H]1CC[N@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761529 954939873 /nfs/dbraw/zinc/93/98/73/954939873.db2.gz LEFCVNKIMFQJIJ-DTWKUNHWSA-N 0 2 305.356 -1.705 10 0 DAAELN O=C([O-])CNC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000003010479 545783705 /nfs/dbraw/zinc/78/37/05/545783705.db2.gz GVCTYSKUHKXJDZ-RKDXNWHRSA-N 0 2 323.309 -2.084 10 0 DAAELN O=C([O-])CNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000003010479 545783710 /nfs/dbraw/zinc/78/37/10/545783710.db2.gz GVCTYSKUHKXJDZ-RKDXNWHRSA-N 0 2 323.309 -2.084 10 0 DAAELN CS(=O)(=O)N[C@@H]1CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761527 954939781 /nfs/dbraw/zinc/93/97/81/954939781.db2.gz LEFCVNKIMFQJIJ-BDAKNGLRSA-N 0 2 305.356 -1.705 10 0 DAAELN CS(=O)(=O)N[C@@H]1CC[N@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761527 954939792 /nfs/dbraw/zinc/93/97/92/954939792.db2.gz LEFCVNKIMFQJIJ-BDAKNGLRSA-N 0 2 305.356 -1.705 10 0 DAAELN C[N@@H+]1CC[C@@](O)(CNS(=O)(=O)c2cc(C(=O)[O-])no2)C1 ZINC000705793512 977293854 /nfs/dbraw/zinc/29/38/54/977293854.db2.gz JMACITIRBFYIQH-SNVBAGLBSA-N 0 2 305.312 -1.282 10 0 DAAELN C[N@H+]1CC[C@@](O)(CNS(=O)(=O)c2cc(C(=O)[O-])no2)C1 ZINC000705793512 977293859 /nfs/dbraw/zinc/29/38/59/977293859.db2.gz JMACITIRBFYIQH-SNVBAGLBSA-N 0 2 305.312 -1.282 10 0 DAAELN CC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000005431342 373072821 /nfs/dbraw/zinc/07/28/21/373072821.db2.gz GLPFVICFSGSZMF-IUCAKERBSA-N 0 2 311.298 -2.321 10 0 DAAELN CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-] ZINC000005431342 373072834 /nfs/dbraw/zinc/07/28/34/373072834.db2.gz GLPFVICFSGSZMF-IUCAKERBSA-N 0 2 311.298 -2.321 10 0 DAAELN O=C(Cn1[n-]c(=O)ccc1=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000173766845 263241173 /nfs/dbraw/zinc/24/11/73/263241173.db2.gz HKLUNIRPXDDUPT-LLVKDONJSA-N 0 2 308.338 -1.530 10 0 DAAELN CS(=O)(=O)N[C@@H]1CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761534 954940438 /nfs/dbraw/zinc/94/04/38/954940438.db2.gz LEFCVNKIMFQJIJ-RKDXNWHRSA-N 0 2 305.356 -1.705 10 0 DAAELN CS(=O)(=O)N[C@@H]1CC[N@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000705761534 954940449 /nfs/dbraw/zinc/94/04/49/954940449.db2.gz LEFCVNKIMFQJIJ-RKDXNWHRSA-N 0 2 305.356 -1.705 10 0 DAAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)N1CCOCC1 ZINC000092778465 304151136 /nfs/dbraw/zinc/15/11/36/304151136.db2.gz UYEFAQXERMRTFO-JTQLQIEISA-N 0 2 316.339 -1.202 10 0 DAAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)N1CCOCC1 ZINC000092778465 304151138 /nfs/dbraw/zinc/15/11/38/304151138.db2.gz UYEFAQXERMRTFO-JTQLQIEISA-N 0 2 316.339 -1.202 10 0 DAAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)N1CCOCC1 ZINC000092778464 304205890 /nfs/dbraw/zinc/20/58/90/304205890.db2.gz UYEFAQXERMRTFO-SNVBAGLBSA-N 0 2 316.339 -1.202 10 0 DAAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)N1CCOCC1 ZINC000092778464 304205892 /nfs/dbraw/zinc/20/58/92/304205892.db2.gz UYEFAQXERMRTFO-SNVBAGLBSA-N 0 2 316.339 -1.202 10 0 DAAELN COC(=O)CC[C@H](NS(=O)(=O)N1CCOC1=O)C(=O)OC ZINC000584602468 337371017 /nfs/dbraw/zinc/37/10/17/337371017.db2.gz IDFFEMFYWQMZCP-ZETCQYMHSA-N 0 2 324.311 -1.232 10 0 DAAELN