16122048
  -OEChem-05142408172D

 51 56  0     1  0  0  0  0  0999 V2000
    5.5931   -3.0566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829    2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    0.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -2.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    0.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694   -2.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -0.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.9596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -0.4979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3488   -0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9613   -1.4021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1509    0.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5526   -1.5679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6968   -2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7539    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.9739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2164   -0.7349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4658   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -2.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277    0.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940   -0.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0349   -1.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -2.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904   -0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    0.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    1.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -2.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0842   -2.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    1.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356   -3.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -3.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    3.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -3.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 21  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 23  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
 15  5  1  1  0  0  0
  5 26  1  0  0  0  0
  5 38  1  0  0  0  0
 16  6  1  1  0  0  0
  6 25  2  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
  9 26  2  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 25  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 26  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  6  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  6  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16122048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78AAEAAAAAAAAAAAAAAAAAeLECBAsAAAAAAAWAFgBgAAAHgIQCAAADYvhlkY9gJPMEgCoATV3dACCgCE3AiAJ2KG4ZtiKcPLB3bHUQQhslwLYyae40fIOgAAAAAAAAAAAAAAAAAAAATAACYAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-4-hydroxy-spiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-4-hydroxy-11'-spiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1&apos;<I>R</I>,4<I>S</I>,5<I>R</I>,5&apos;<I>S</I>,14&apos;<I>S</I>,15&apos;<I>S</I>,16&apos;<I>S</I>,18&apos;<I>S</I>)-2,3&apos;-diamino-15&apos;-(aminomethyl)-16&apos;-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17&apos;-2,4,6,12-tetrazapentacyclo[10.6.0.0<SUP>1,5</SUP>.0<SUP>6,10</SUP>.0<SUP>14,18</SUP>]octadeca-2,7,9-triene]-11&apos;-one

> <PUBCHEM_IUPAC_NAME>
(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-15'-(aminomethyl)-2,3'-bis(azanyl)-16'-chloranyl-4-oxidanyl-spiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5S,5'S,14S,15S,16S,17R,18S)-2',3-diamino-15-(aminomethyl)-16-chloro-5'-hydroxy-spiro[2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene-17,4'-2-imidazoline]-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7-,9+,10+,12+,13+,16+,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VYOQBYCIIJYKJA-VORKOXQSSA-N

> <PUBCHEM_XLOGP3_AA>
-3.5

> <PUBCHEM_EXACT_MASS>
419.1584987

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22ClN9O2

> <PUBCHEM_MOLECULAR_WEIGHT>
419.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C3(C2C45N1C(=O)C6=CC=CN6C4NC(=N5)N)C(N=C(N3)N)O)Cl)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@@H]([C@@]3([C@H]2[C@@]45N1C(=O)C6=CC=CN6[C@@H]4NC(=N5)N)[C@@H](N=C(N3)N)O)Cl)CN

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.1584987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
13  30  6
14  31  5
17  22  5
21  2  5
20  36  6
24  28  8
27  29  8
28  29  8
15  5  5
16  6  5
7  24  8
7  27  8

$$$$