| Properties | Image |
|---|
| MNX_ID | MNXM1186197 |
 |
| reference | envipathM:...838d94f05f44 |
| formula | C39H30ClF10N7O6S2 |
| global charge | 0 |
| mol weight | 982.279 |
| InChIKey | QDTMOSOUUKWMDQ-FVBCXUTKSA-N |
| InChI | InChI=1S/C39H30ClF10N7O6S2/c1-36(2,64(3,60)61)10-9-20-5-6-21(22-7-8-25(40)28-31(22)57(16-37(43,44)45)54-35(28)55-65(4,62)63)29(51-20)30(32(59)17-11-18(41)13-19(42)12-17)52-26(58)15-56-34-27(33(53-56)39(48,49)50)23-14-24(23)38(34,46)47/h5-8,11-13,23-24,30H,14-16H2,1-4H3,(H,52,58)(H,54,55)/t23-,24+,30+/m0/s1 |
| SMILES | CC(C)(C#CC1=NC([C@@H](NC(=O)CN2N=C(C(F)(F)F)C3=C2C(F)(F)[C@@H]2C[C@H]32)C(=O)C2=CC(F)=CC(F)=C2)=C(C2=CC=C(Cl)C3=C2N(CC(F)(F)F)N=C3NS(C)(=O)=O)C=C1)S(C)(=O)=O |
MNX internals
| InChI (mnx) | InChI=1/C39H30ClF10N7O6S2/c1-36(2,64(3,60)61)10-9-20-5-6-21(22-7-8-25(40)28-31(22)57(16-37(43,44)45)54-35(28)55-65(4,62)63)29(51-20)30(32(59)17-11-18(41)13-19(42)12-17)52-26(58)15-56-34-27(33(53-56)39(48,49)50)23-14-24(23)38(34,46)47/h5-8,11-13,23-24,30H,14-16H2,1-4H3,(H,52,58)(H,54,55)/t23-,24+,30+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:36]([CH3:2])([C:10]#[C:9][C:20]1=[N:51][C:29]([C@H:30]([C:32]([C:17]2=[CH:11][C:18]([F:41])=[CH:13][C:19]([F:42])=[CH:12]2)=[O:59])[N:52]=[C:26]([CH2:15][N:56]2[C:34]3=[C:27]([C@H:23]4[CH2:14][C@H:24]4[C:38]3([F:46])[F:47])[C:33]([C:39]([F:48])([F:49])[F:50])=[N:53]2)[OH:58])=[C:21]([C:22]2=[C:31]3[C:28](=[C:25]([Cl:40])[CH:8]=[CH:7]2)[C:35]([NH:55][S:65]([CH3:4])(=[O:62])=[O:63])=[N:54][N:57]3[CH2:16][C:37]([F:43])([F:44])[F:45])[CH:6]=[CH:5]1)[S:64]([CH3:3])(=[O:60])=[O:61] |
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