Mol:
31828-50-9.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0
4.1690 12.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 13.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 13.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 10.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2020 11.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4982 9.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 8.1580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 9.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 10.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8 3 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
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11 12 2 0 0 0 0
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14 13 1 6 0 0 0
14 15 1 0 0 0 0
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17 21 2 0 0 0 0
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21 23 1 0 0 0 0
23 24 1 0 0 0 0
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25 14 1 0 0 0 0
25 26 2 0 0 0 0
M END
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头孢拉定水合物 InChIKey: HBKDHIDYMXXJLI-HCCBYIMHSA-N
头孢拉定水合物 Inchi: InChI=1S/C16H19N3O4S.2H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23);2*1H2/t10?,11-,15-;;/m1../s1
头孢拉定水合物 SMILES: O.O.C1CC=C(C(C(N[C@@H]2C(=O)N3C(=C(CS[C@H]23)C)C(=O)O)=O)N)CC=1