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"molfile": "\n Marvin 01132101392D \n\n 36 35 0 0 0 0 999 V2000\n 13.4027 -4.7515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8726 -4.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4091 -5.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6951 -4.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1586 -5.1940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5553 -4.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9811 -5.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5866 -5.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1231 -4.7556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8768 -3.9582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4049 -5.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9727 -5.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5511 -3.9499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2693 -5.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2672 -4.7641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8412 -5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3006 -4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2733 -5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7327 -3.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4550 -3.5448 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9873 -6.4049 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0187 -5.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3006 -3.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8412 -5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5551 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5551 -6.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0187 -3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7327 -4.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2733 -5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9833 -4.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5532 -5.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8392 -4.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6973 -5.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4113 -4.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1252 -5.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4027 -4.7515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0 0 0 0\n 4 7 1 0 0 0 0\n 5 2 1 0 0 0 0\n 6 5 1 0 0 0 0\n 7 15 1 0 0 0 0\n 8 2 1 0 0 0 0\n 9 3 1 0 0 0 0\n 10 2 2 0 0 0 0\n 11 3 2 0 0 0 0\n 12 7 2 0 0 0 0\n 13 6 2 0 0 0 0\n 14 6 1 0 0 0 0\n 15 31 1 0 0 0 0\n 16 9 1 0 0 0 0\n 17 8 1 0 0 0 0\n 18 26 2 0 0 0 0\n 19 27 1 0 0 0 0\n 20 19 1 0 0 0 0\n 21 18 1 0 0 0 0\n 22 17 2 0 0 0 0\n 23 17 1 0 0 0 0\n 24 16 2 0 0 0 0\n 25 16 1 0 0 0 0\n 26 24 1 0 0 0 0\n 27 23 2 0 0 0 0\n 28 22 1 0 0 0 0\n 29 25 2 0 0 0 0\n 30 14 1 0 0 0 0\n 31 32 1 0 0 0 0\n 32 35 1 0 0 0 0\n 33 30 1 0 0 0 0\n 34 33 1 0 0 0 0\n 35 34 1 0 0 0 0\n 28 19 2 0 0 0 0\n 29 18 1 0 0 0 0\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 2 1 36\nM SPA 1 1 1\nM SDI 1 4 12.9827 -5.1715 12.9827 -4.3315\nM SDI 1 4 13.8227 -4.3315 13.8227 -5.1715\nM SMT 1 2\nM END",
"smiles": "C(CCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)CCNC(=N)NC(=N)Nc2ccc(cc2)Cl.Cl.Cl",
"formula": "C22H30Cl2N10.2ClH",
"atropisomerism": "No",
"charge": 0,
"count": 1,
"stereochemistry": "ACHIRAL",
"defined_stereo": 0,
"ez_centers": 0,
"molecular_weight": "578.3691",
"optical_activity": "NONE",
"references": [
"dea5acf8-536c-44a2-8527-0dcfc6b4f346",
"e9d5a233-4b24-42b0-8f2b-42ef3e309137"
],
"stereo_centers": 0
},
"unii": "E64XL9U38K"
}
]
}