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d04284.sdf
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OpenBabel05211805492D
30 28 0 0 0 0 0 0 0 0999 V2000
25.7433 -17.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5308 -18.1200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.7436 -16.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1433 -17.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3351 -20.2300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.3351 -21.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0351 -22.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7600 -24.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9724 -23.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.5476 -22.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5476 -23.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1849 -24.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3973 -23.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3973 -22.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.6097 -21.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6097 -20.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3973 -19.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3973 -18.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1849 -17.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9724 -18.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1849 -16.0302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.4161 -15.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9594 -21.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3352 -24.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1040 -23.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6097 -23.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8073 -22.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9956 -23.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.8074 -20.9303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
26.3200 -20.9300 0.0000 Gd 0 1 0 0 0 15 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
M CHG 4 2 -1 5 -1 29 -1 30 3
M END
> <DATABASE_ID>
DB00225
> <DATABASE_NAME>
drugbank
> <SMILES>
O=C1[O-][Gd+3]234567[O]=C(C[N]2(CC[N]3(CC([O-]4)=O)CC[N]5(CC(=[O]6)NC)CC(=O)[O-]7)C1)NC
> <INCHI_IDENTIFIER>
InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
> <INCHI_KEY>
HZHFFEYYPYZMNU-UHFFFAOYSA-K
> <FORMULA>
C16H26GdN5O8
> <MOLECULAR_WEIGHT>
573.66
> <EXACT_MASS>
574.10225
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
40.71683986536079
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
19,22-bis(methylamino)-3,13,16-trioxo-2λ³,14λ³,15λ³-trioxa-20λ³,23λ³-dioxa-5λ⁴,8λ⁴,11λ⁴-triaza-1-gadolinaheptacyclo[6.6.3.3¹,⁵.3¹,¹¹.0¹,⁵.0¹,⁸.0¹,¹¹]tricosa-19,22-diene-1,1,1-tris(ylium)-2,14,15-triide
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_POLAR_SURFACE_AREA>
171.23999999999998
> <JCHEM_REFRACTIVITY>
122.25429999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
19,22-bis(methylamino)-3,13,16-trioxo-2λ³,14λ³,15λ³-trioxa-20λ³,23λ³-dioxa-5λ⁴,8λ⁴,11λ⁴-triaza-1-gadolinaheptacyclo[6.6.3.3¹,⁵.3¹,¹¹.0¹,⁵.0¹,⁸.0¹,¹¹]tricosa-19,22-diene-1,1,1-tris(ylium)-2,14,15-triide
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00225
> <SECONDARY_ACCESSION_NUMBERS>
APRD00990
> <DRUG_GROUPS>
approved; investigational
> <GENERIC_NAME>
Gadodiamide
> <SYNONYMS>
Gadodiamide anhydrous
> <PRODUCTS>
Omniscan; Omniscan Liq IV 287mg/ml
> <SALTS>
Gadodiamide hydrate
$$$$
38521
Mrv0541 02231214322D
15 16 0 0 1 0 999 V2000
3.7850 -0.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -1.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9908 -0.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4120 -0.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 1.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6582 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
M END
> <DATABASE_ID>
DB00226
> <DATABASE_NAME>
drugbank
> <SMILES>
NC(N)=NCC1COC2(CCCCC2)O1
> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)
> <INCHI_KEY>
HPBNRIOWIXYZFK-UHFFFAOYSA-N
> <FORMULA>
C10H19N3O2
> <MOLECULAR_WEIGHT>
213.2768
> <EXACT_MASS>
213.147726867
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
23.2297074164034
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine
> <ALOGPS_LOGP>
0.03
> <JCHEM_LOGP>
0.6234137306666664
> <ALOGPS_LOGS>
-2.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.852489384944136
> <JCHEM_PKA_STRONGEST_BASIC>
12.555155657498025
> <JCHEM_POLAR_SURFACE_AREA>
82.86
> <JCHEM_REFRACTIVITY>
56.5388
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.93e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
guanadrel
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00226
> <SECONDARY_ACCESSION_NUMBERS>
APRD01006
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Guanadrel
> <SYNONYMS>
Guanadrelum
> <INTERNATIONAL_BRANDS>
Anarel; Hylorel
> <SALTS>
Guanadrel sulfate
$$$$
227
Mrv0541 02231214322D
30 32 0 0 1 0 999 V2000
3.0790 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 -1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 -2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6313 -2.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.6952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5309 1.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0790 1.2827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2785 1.6781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7935 2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 2.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0790 2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 2.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6500 2.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 -1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4928 -2.0457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3645 0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 -2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.7798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9217 -2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7884 1.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 1 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
22 3 1 6 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 6 0 0 0
7 9 1 0 0 0 0
7 11 1 6 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 6 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 1 0 0 0
19 15 1 1 0 0 0
16 17 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 1 0 0 0
27 29 1 0 0 0 0
M END
> <DATABASE_ID>
DB00227
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
> <INCHI_KEY>
PCZOHLXUXFIOCF-BXMDZJJMSA-N
> <FORMULA>
C24H36O5
> <MOLECULAR_WEIGHT>
404.5396
> <EXACT_MASS>
404.256274262
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
46.112664928862706
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
> <ALOGPS_LOGP>
4.11
> <JCHEM_LOGP>
3.9021869143333325
> <ALOGPS_LOGS>
-4.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
113.18239999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lovastatin
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00227
> <SECONDARY_ACCESSION_NUMBERS>
APRD00370
> <DRUG_GROUPS>
approved; investigational
> <GENERIC_NAME>
Lovastatin
> <SYNONYMS>
(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate; 2β,6α-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone; 6-alpha-methylcompactin; 6alpha-methylcompactin; 6α-methylcompactin; Lovastatina; Lovastatine; Lovastatinum; Mevinolin
> <PRODUCTS>
Act Lovastatin; Advicor; Altoprev; Apo-lovastatin - Tab 20mg; Apo-lovastatin - Tab 40mg; Ava-lovastatin; Dom-lovastatin; Lovastatin; Lovastatin-20; Lovastatin-40; Mevacor; Mylan-lovastatin; Nu-lovastatin Tablets; PHL-lovastatin; PMS-lovastatin; Pro-lovastatin; Ran-lovastatin; Ratio-lovastatin; Riva-lovastatin; Sandoz Lovastatin; Teva-lovastatin
> <INTERNATIONAL_BRANDS>
Altocor
$$$$