Mercurial > repos > bgruening > align_it
view test-data/6mol.sdf @ 0:1b8b6787dfbb draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/align-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
| author | bgruening |
|---|---|
| date | Mon, 22 May 2017 03:02:39 -0400 |
| parents | |
| children |
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3639 -OEChem-06261205352D 25 26 0 0 0 0 0 0 0999 V2000 3.4030 1.2327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -0.8020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 -1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 -1.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0101 1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3639 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 494 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 7 > <PUBCHEM_CACTVS_HBOND_DONOR> 3 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 1 > <PUBCHEM_CACTVS_SUBSKEYS> AAADccBjOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAACAqBUCQxwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkAJIyCcQAAAAAAYAAEIAAYAADAAAhAADAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide > <PUBCHEM_IUPAC_CAS_NAME> 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide > <PUBCHEM_IUPAC_NAME> 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide > <PUBCHEM_IUPAC_INCHI> InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) > <PUBCHEM_IUPAC_INCHIKEY> JZUFKLXOESDKRF-UHFFFAOYSA-N > <PUBCHEM_XLOGP3> -0.1 > <PUBCHEM_EXACT_MASS> 296.964475 > <PUBCHEM_MOLECULAR_FORMULA> C7H8ClN3O4S2 > <PUBCHEM_MOLECULAR_WEIGHT> 297.73912 > <PUBCHEM_OPENEYE_CAN_SMILES> C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl > <PUBCHEM_OPENEYE_ISO_SMILES> C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl > <PUBCHEM_CACTVS_TPSA> 135 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 296.964475 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 11 12 8 11 14 8 12 16 8 14 15 8 15 17 8 16 17 8 $$$$ 3440 -OEChem-06261205352D 32 33 0 0 0 0 0 0 0999 V2000 2.0000 1.8644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -3.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3440 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 481 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 7 > <PUBCHEM_CACTVS_HBOND_DONOR> 3 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 5 > <PUBCHEM_CACTVS_SUBSKEYS> AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid > <PUBCHEM_IUPAC_CAS_NAME> 4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid > <PUBCHEM_IUPAC_NAME> 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid > <PUBCHEM_IUPAC_INCHI> InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) > <PUBCHEM_IUPAC_INCHIKEY> ZZUFCTLCJUWOSV-UHFFFAOYSA-N > <PUBCHEM_XLOGP3> 2 > <PUBCHEM_EXACT_MASS> 330.00772 > <PUBCHEM_MOLECULAR_FORMULA> C12H11ClN2O5S > <PUBCHEM_MOLECULAR_WEIGHT> 330.74414 > <PUBCHEM_OPENEYE_CAN_SMILES> C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl > <PUBCHEM_OPENEYE_ISO_SMILES> C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl > <PUBCHEM_CACTVS_TPSA> 131 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 330.00772 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_COORDINATE_TYPE> 1 5 255 > <PUBCHEM_BONDANNOTATIONS> 10 12 8 10 15 8 11 13 8 11 16 8 12 13 8 15 16 8 17 19 8 19 20 8 20 21 8 3 17 8 3 21 8 $$$$ 5770 -OEChem-06261205352D 84 89 0 1 0 0 0 0 0999 V2000 10.9540 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3536 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2094 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7071 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3102 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 -2.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9356 -0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1621 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2698 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9668 0.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2526 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5891 -0.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9460 1.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6372 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6486 -1.1175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3746 -0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9679 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9114 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9313 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0198 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5317 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9988 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3114 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6650 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6440 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2904 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9566 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9975 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9368 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6018 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5282 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3724 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2503 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6444 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0451 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2548 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5602 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5372 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0625 -1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9877 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8984 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4712 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5865 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8037 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4086 2.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4745 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5237 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3991 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0642 -0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0149 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1395 0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 1 28 1 0 0 0 0 20 2 1 1 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 39 1 0 0 0 0 8 43 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 6 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 1 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 1 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5770 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 1000 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 10 > <PUBCHEM_CACTVS_HBOND_DONOR> 1 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 10 > <PUBCHEM_CACTVS_SUBSKEYS> AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate > <PUBCHEM_IUPAC_CAS_NAME> (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester > <PUBCHEM_IUPAC_NAME> methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate > <PUBCHEM_IUPAC_TRADITIONAL_NAME> (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester > <PUBCHEM_IUPAC_INCHI> InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 > <PUBCHEM_IUPAC_INCHIKEY> QEVHRUUCFGRFIF-MDEJGZGSSA-N > <PUBCHEM_XLOGP3_AA> 4 > <PUBCHEM_EXACT_MASS> 608.273381 > <PUBCHEM_MOLECULAR_FORMULA> C33H40N2O9 > <PUBCHEM_MOLECULAR_WEIGHT> 608.6787 > <PUBCHEM_OPENEYE_CAN_SMILES> COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC > <PUBCHEM_OPENEYE_ISO_SMILES> CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC > <PUBCHEM_CACTVS_TPSA> 118 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 608.273381 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 19 1 6 11 21 8 11 27 8 12 45 6 13 46 6 15 25 5 16 50 5 20 2 5 21 23 8 23 26 8 26 27 8 26 29 8 27 31 8 29 32 8 31 33 8 32 33 8 35 36 8 35 37 8 36 39 8 37 38 8 38 41 8 39 41 8 $$$$ 24847843 -OEChem-06261205352D 109115 0 1 0 0 0 0 0999 V2000 6.4585 3.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 1.0853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 1.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4128 7.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8123 9.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 6.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 8.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1659 10.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 11.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7690 10.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0618 7.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3944 8.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4405 0.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4405 0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9585 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0739 11.6855 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6209 10.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8566 1.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 3.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7286 9.7225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4255 10.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7114 9.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0479 8.6855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4048 10.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0960 11.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4902 10.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1074 8.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8334 9.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4267 11.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 12.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 12.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 12.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3702 7.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 11.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3901 7.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 12.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4786 9.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 10.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 12.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 11.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4575 9.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7702 8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1238 10.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1027 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7492 8.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 12.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 9.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4563 11.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3956 6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0606 9.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8566 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 9.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 11.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 9.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6834 9.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2338 8.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 10.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7091 11.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 12.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1032 10.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5038 10.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7136 8.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0261 8.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3789 12.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 13.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 13.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 13.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 9.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2588 6.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 7.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5213 7.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 13.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 10.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 13.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 6.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 5.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 5.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3571 8.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9299 10.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 12.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 12.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0452 12.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2625 12.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8674 11.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9332 7.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9825 6.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 6.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5230 9.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4737 10.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5983 10.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4674 2.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 3.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 61 1 0 0 0 0 2 13 2 0 0 0 0 2 14 2 0 0 0 0 2 19 1 0 0 0 0 2 55 1 0 0 0 0 3 15 2 0 0 0 0 3 16 2 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 29 4 1 6 0 0 0 4 38 1 0 0 0 0 30 5 1 1 0 0 0 5 40 1 0 0 0 0 6 35 1 0 0 0 0 6 44 1 0 0 0 0 7 35 2 0 0 0 0 8 40 2 0 0 0 0 9 43 1 0 0 0 0 9 50 1 0 0 0 0 10 48 1 0 0 0 0 10 52 1 0 0 0 0 11 49 1 0 0 0 0 11 53 1 0 0 0 0 12 51 1 0 0 0 0 12 54 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 32 1 0 0 0 0 18 31 1 0 0 0 0 18 37 1 0 0 0 0 18 78 1 0 0 0 0 19 57 1 0 0 0 0 19104 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20105 1 0 0 0 0 21108 1 0 0 0 0 21109 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 62 1 6 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 63 1 6 0 0 0 24 26 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 29 1 0 0 0 0 25 35 1 1 0 0 0 25 66 1 0 0 0 0 26 31 1 0 0 0 0 26 67 1 1 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 31 34 2 0 0 0 0 32 33 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 41 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 42 2 0 0 0 0 39 82 1 0 0 0 0 40 45 1 0 0 0 0 41 43 2 0 0 0 0 41 83 1 0 0 0 0 42 43 1 0 0 0 0 42 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 46 49 1 0 0 0 0 46 88 1 0 0 0 0 47 48 2 0 0 0 0 47 89 1 0 0 0 0 48 51 1 0 0 0 0 49 51 2 0 0 0 0 50 90 1 0 0 0 0 50 91 1 0 0 0 0 50 92 1 0 0 0 0 52 93 1 0 0 0 0 52 94 1 0 0 0 0 52 95 1 0 0 0 0 53 96 1 0 0 0 0 53 97 1 0 0 0 0 53 98 1 0 0 0 0 54 99 1 0 0 0 0 54100 1 0 0 0 0 54101 1 0 0 0 0 55 56 1 0 0 0 0 55 58 2 0 0 0 0 56 60 2 0 0 0 0 57102 1 0 0 0 0 57103 1 0 0 0 0 58 59 1 0 0 0 0 58106 1 0 0 0 0 59 61 2 0 0 0 0 60 61 1 0 0 0 0 60107 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24847843 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 1500 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 17 > <PUBCHEM_CACTVS_HBOND_DONOR> 4 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 11 > <PUBCHEM_CACTVS_SUBSKEYS> AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate > <PUBCHEM_IUPAC_CAS_NAME> 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester > <PUBCHEM_IUPAC_NAME> 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester > <PUBCHEM_IUPAC_INCHI> InChI=1S/C33H40N2O9.C7H8ClN3O4S2/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-2,10-11H,3H2,(H2,9,12,13)/t18-,22+,24-,27-,28+,31+;/m1./s1 > <PUBCHEM_IUPAC_INCHIKEY> NJKRHQRIYAWMRO-BQTSRIDJSA-N > <PUBCHEM_EXACT_MASS> 905.237856 > <PUBCHEM_MOLECULAR_FORMULA> C40H48ClN5O13S2 > <PUBCHEM_MOLECULAR_WEIGHT> 906.41782 > <PUBCHEM_OPENEYE_CAN_SMILES> COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl > <PUBCHEM_OPENEYE_ISO_SMILES> CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl > <PUBCHEM_CACTVS_TPSA> 253 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 905.237856 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 61 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 2 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_COORDINATE_TYPE> 1 5 255 > <PUBCHEM_BONDANNOTATIONS> 18 31 8 18 37 8 22 62 6 23 63 6 25 35 5 26 67 5 31 34 8 34 36 8 36 37 8 36 39 8 37 41 8 39 42 8 29 4 6 41 43 8 42 43 8 45 46 8 45 47 8 46 49 8 47 48 8 48 51 8 49 51 8 30 5 5 55 56 8 55 58 8 56 60 8 58 59 8 59 61 8 60 61 8 $$$$ 473727 -OEChem-06261205352D 59 64 0 0 0 0 0 0 0999 V2000 4.3062 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8784 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8784 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7844 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7844 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8668 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7156 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7156 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7270 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6594 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6594 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7154 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8437 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -1.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 0.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7084 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7084 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2675 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1951 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1951 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 9 2 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 14 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 32 2 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 473727 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 864 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 4 > <PUBCHEM_CACTVS_HBOND_DONOR> 0 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 4 > <PUBCHEM_CACTVS_SUBSKEYS> AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_CAS_NAME> 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_NAME> 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_INCHI> InChI=1S/C29H26N4/c1-3-29(4-2)31-25-20-27-24(19-28(25)33(29)22-15-9-6-10-16-22)30-23-17-11-12-18-26(23)32(27)21-13-7-5-8-14-21/h5-20H,3-4H2,1-2H3 > <PUBCHEM_IUPAC_INCHIKEY> UOOUPHIKFMZJEA-UHFFFAOYSA-N > <PUBCHEM_XLOGP3_AA> 6.5 > <PUBCHEM_EXACT_MASS> 430.215747 > <PUBCHEM_MOLECULAR_FORMULA> C29H26N4 > <PUBCHEM_MOLECULAR_WEIGHT> 430.54354 > <PUBCHEM_OPENEYE_CAN_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC > <PUBCHEM_OPENEYE_ISO_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC > <PUBCHEM_CACTVS_TPSA> 31.2 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 430.215747 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 10 17 8 10 18 8 11 16 8 12 13 8 13 16 8 17 22 8 18 23 8 19 20 8 19 24 8 20 26 8 21 27 8 21 28 8 22 25 8 23 25 8 24 29 8 26 30 8 27 31 8 28 32 8 29 30 8 31 33 8 32 33 8 8 11 8 8 9 8 9 12 8 $$$$ 473726 -OEChem-06261205352D 56 61 0 1 0 0 0 0 0999 V2000 3.5998 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -0.1891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5460 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0093 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0093 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0207 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9530 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9530 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0091 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -0.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -1.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -1.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0021 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0021 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5612 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4888 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4888 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5424 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1302 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 2 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 473726 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 855 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 4 > <PUBCHEM_CACTVS_HBOND_DONOR> 0 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 3 > <PUBCHEM_CACTVS_SUBSKEYS> AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_CAS_NAME> 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_NAME> 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine > <PUBCHEM_IUPAC_INCHI> InChI=1S/C28H24N4/c1-3-28(2)30-24-19-26-23(18-27(24)32(28)21-14-8-5-9-15-21)29-22-16-10-11-17-25(22)31(26)20-12-6-4-7-13-20/h4-19H,3H2,1-2H3 > <PUBCHEM_IUPAC_INCHIKEY> YQCDIJPZZOKCLA-UHFFFAOYSA-N > <PUBCHEM_XLOGP3_AA> 6 > <PUBCHEM_EXACT_MASS> 416.200097 > <PUBCHEM_MOLECULAR_FORMULA> C28H24N4 > <PUBCHEM_MOLECULAR_WEIGHT> 416.51696 > <PUBCHEM_OPENEYE_CAN_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C > <PUBCHEM_OPENEYE_ISO_SMILES> CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C > <PUBCHEM_CACTVS_TPSA> 31.2 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 416.200097 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 10 17 8 10 18 8 11 14 8 12 13 8 12 14 8 16 19 8 16 23 8 17 21 8 18 22 8 19 24 8 20 26 8 20 27 8 21 25 8 22 25 8 23 28 8 24 29 8 26 30 8 27 31 8 28 29 8 30 32 8 31 32 8 5 9 3 6 11 8 6 8 8 8 13 8 $$$$