Mercurial > repos > bgruening > silicos_it
diff align-it/test_data/6mol.sdf @ 0:bb92d30b4f52 draft
Uploaded
| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2013 03:34:00 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/align-it/test_data/6mol.sdf Thu Aug 15 03:34:00 2013 -0400 @@ -0,0 +1,1502 @@ +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 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+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 + 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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 + +$$$$ 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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 + +> 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<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 + +$$$$