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"molfile": "\n Marvin 01132112112D \n\n 42 41 0 0 0 0 999 V2000\n 1.1390 -7.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4298 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7148 -7.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8540 -7.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5690 -7.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0039 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4240 -7.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1406 -7.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4298 -8.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1390 -6.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5690 -6.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0039 -8.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2840 -7.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2889 -7.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2951 -7.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8555 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7210 -6.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2856 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4401 -6.0982 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0089 -8.9997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0059 -7.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8555 -8.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2951 -6.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5706 -7.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5664 -8.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7210 -7.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2856 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0059 -6.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9989 -7.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5740 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8589 -7.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7140 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4290 -7.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1439 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8516 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5625 -3.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2775 -3.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5625 -2.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8516 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5625 -3.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2775 -3.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5625 -2.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 6 1 0 0 0 0\n 4 1 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 14 1 0 0 0 0\n 7 1 1 0 0 0 0\n 8 2 1 0 0 0 0\n 9 2 2 0 0 0 0\n 10 1 2 0 0 0 0\n 11 5 2 0 0 0 0\n 12 6 2 0 0 0 0\n 13 5 1 0 0 0 0\n 14 30 1 0 0 0 0\n 15 7 1 0 0 0 0\n 16 8 1 0 0 0 0\n 17 28 1 0 0 0 0\n 18 27 1 0 0 0 0\n 19 17 1 0 0 0 0\n 20 18 1 0 0 0 0\n 21 15 2 0 0 0 0\n 22 16 2 0 0 0 0\n 23 15 1 0 0 0 0\n 24 16 1 0 0 0 0\n 25 22 1 0 0 0 0\n 26 21 1 0 0 0 0\n 27 24 2 0 0 0 0\n 28 23 2 0 0 0 0\n 29 13 1 0 0 0 0\n 30 31 1 0 0 0 0\n 31 34 1 0 0 0 0\n 32 29 1 0 0 0 0\n 33 32 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 1 0 0 0 0\n 36 38 2 0 0 0 0\n 34 33 1 0 0 0 0\n 26 17 2 0 0 0 0\n 25 18 2 0 0 0 0\n 2 3 1 0 0 0 0\n 39 40 1 0 0 0 0\n 40 41 1 0 0 0 0\n 40 42 2 0 0 0 0\nM STY 1 1 MUL\nM SCN 1 1 HT \nM SAL 1 8 35 36 37 38 39 40 41 42\nM SPA 1 4 35 36 37 38\nM SDI 1 4 2.4316 -3.9243 2.4316 -1.8455\nM SDI 1 4 4.6975 -1.8455 4.6975 -3.9243\nM SMT 1 2\nM END",
"smiles": "C(CCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)CCNC(=N)NC(=N)Nc2ccc(cc2)Cl.CC(=O)O.CC(=O)O",
"formula": "C22H30Cl2N10.2C2H4O2",
"atropisomerism": "No",
"charge": 0,
"count": 1,
"stereochemistry": "ACHIRAL",
"defined_stereo": 0,
"ez_centers": 0,
"molecular_weight": "625.5514",
"optical_activity": "NONE",
"references": [
"c7e09cbe-fbc8-4eb9-b60f-d2e46327620a",
"16d38d27-b77f-4821-8a07-9b58d5687e4d"
],
"stereo_centers": 0
},
"unii": "5908ZUF22Y"
}
]
}