3 dstructure for Altretamine (DB00488)

2123 -OEChem-10051719163D 33 33 0 0 0 0 0 0 0999 V2000 2.7041 -0.0100 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 -2.3397 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 2.3495 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -1.2023 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 1.1972 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 0.0051 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -0.0048 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 -1.1197 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 1.1244 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -1.2625 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 1.2371 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -3.6017 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -2.3438 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 3.6063 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 2.3647 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -1.0991 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -1.8461 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.8594 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 1.8184 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 1.0656 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 1.8397 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 -4.4583 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -3.6972 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -3.6852 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -1.8291 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -1.8486 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -3.3600 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 3.6957 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 3.6866 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 4.4681 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 1.8713 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 3.3840 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 1.8541 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <DATABASE_ID> DB00488 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UUVWYPNAQBNQJQ-UHFFFAOYSA-N/SDF?record_type=3d > <SMILES> CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C > <INCHI_IDENTIFIER> InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 > <INCHI_KEY> UUVWYPNAQBNQJQ-UHFFFAOYSA-N > <FORMULA> C9H18N6 > <MOLECULAR_WEIGHT> 210.2794 > <EXACT_MASS> 210.159294606 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 33 > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> 0.9825440719804506 > <JCHEM_AVERAGE_POLARIZABILITY> 23.69518862356499 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> N2,N2,N4,N4,N6,N6-hexamethyl-1,3,5-triazine-2,4,6-triamine > <ALOGPS_LOGP> 2.43 > <JCHEM_LOGP> 2.2162216589999995 > <ALOGPS_LOGS> -1.83 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NEUTRAL_CHARGE> 1 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 8.750111917945034 > <JCHEM_POLAR_SURFACE_AREA> 48.39 > <JCHEM_REFRACTIVITY> 65.6454 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.10e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> tetrahydrofolic acid > <JCHEM_VEBER_RULE> 0 $$$$

Similar Structures

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Nicholas Rego and David Koes
3 dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3 dstructure for Altretamine (DB00488)

Structure for Altretamine (DB00488)