1199
Mrv0541 02231215192D
47 53 0 0 1 0 999 V2000
4.5910 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 3.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2458 -1.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -3.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 2.3815 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4410 -3.0217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 1.9689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5210 3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 3.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3516 2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9363 1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 3.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8305 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 -2.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8491 -2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 -3.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 -4.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2430 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8305 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2572 -2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -3.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6613 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 -3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 -4.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 31 1 0 0 0 0
2 21 1 0 0 0 0
2 44 1 0 0 0 0
3 20 1 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 34 1 0 0 0 0
6 41 1 0 0 0 0
6 45 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 46 1 1 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 28 1 0 0 0 0
23 32 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 6 0 0 0
25 29 1 0 0 0 0
25 35 2 0 0 0 0
26 33 1 0 0 0 0
27 30 1 0 0 0 0
28 34 2 0 0 0 0
29 30 1 0 0 0 0
29 37 2 0 0 0 0
31 39 2 0 0 0 0
31 40 1 0 0 0 0
32 34 1 0 0 0 0
33 42 2 0 0 0 0
33 43 1 0 0 0 0
35 36 1 0 0 0 0
36 41 2 0 0 0 0
37 41 1 0 0 0 0
39 42 1 0 0 0 0
40 43 2 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
DB01199
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
> <INCHI_KEY>
InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
66.41365613890815
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
609.296462054
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_FORMULA>
C37H41N2O6
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaen-15-ium
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
3.144135107944982
> <ALOGPS_LOGS>
-6.30
> <JCHEM_MASS>
609.7312
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.15982929107306
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.448849868538365
> <JCHEM_PKA_STRONGEST_BASIC>
8.118844605490901
> <JCHEM_POLAR_SURFACE_AREA>
80.62
> <JCHEM_REFRACTIVITY>
187.06359999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaen-15-ium
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01199
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Tubocurarine
> <SYNONYMS>
(+)-tubocurarine; d-tubocurarine; Tubocurarin
> <BRANDS>
Tubarine
> <SALTS>
Tubocurarine Chloride
$$$$