Mrv0541 06161306402D          
 
 85 85  0  0  0  0            999 V2000
   18.4222   -8.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361   -8.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4222   -7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9939   -8.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -9.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8503   -8.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361   -9.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -7.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2798   -8.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9939   -7.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5643   -8.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8503   -7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5658   -8.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -9.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2785   -8.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5643   -9.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8517   -8.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5658   -7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076  -10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0357  -10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9924   -8.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2785   -7.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1377   -8.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8517   -9.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9924   -9.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7067   -8.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236   -8.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1377   -7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7067   -9.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236  -10.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5972   -8.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7026  -11.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4207   -9.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095  -12.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236   -6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095   -7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7067  -12.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5169  -11.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095  -12.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9954  -11.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9924  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4207  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9954  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2813  -12.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2785  -12.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9924  -14.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1348  -12.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1377  -12.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4236  -14.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673  -11.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5643  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8489  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1348  -12.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8517  -13.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1377  -12.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8503  -12.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5803  -14.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5658  -12.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361  -13.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8503  -12.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8182  -15.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3065  -15.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2798  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5658  -12.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4222  -12.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361  -14.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9939  -12.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2798  -14.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -13.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4222  -11.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -14.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361  -11.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1322  -10.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8503  -11.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3581  -10.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810  -13.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2043  -11.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361   -6.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9316   -5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7147   -6.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4908   -5.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  2  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 52 58  1  0  0  0  0
 52 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 58 62  1  0  0  0  0
 60 63  1  0  0  0  0
 60 64  2  0  0  0  0
 61 65  1  0  0  0  0
 61 66  1  0  0  0  0
 62 67  1  0  0  0  0
 62 68  2  0  0  0  0
 63 69  1  0  0  0  0
 63 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  0  0  0  0
 69 73  1  0  0  0  0
 69 74  1  0  0  0  0
 73 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 71 73  1  0  0  0  0
 18 79  1  0  0  0  0
 48 80  1  0  0  0  0
 32 81  2  0  0  0  0
 37 32  1  0  0  0  0
  9 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00091

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+

> <INCHI_KEY>
InChIKey=PMATZTZNYRCHOR-IMVLJIQENA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
133.243698122054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
1201.841368071

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C62H111N11O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.638157327333332

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
1202.6112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.234112317341314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.825701333808036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3937129676327564

> <JCHEM_POLAR_SURFACE_AREA>
278.79999999999995

> <JCHEM_REFRACTIVITY>
327.1417

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclosporin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00091

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cyclosporine

> <SYNONYMS>
Ciclosporin; CsA; CyA; Cyclosporin A

> <BRANDS>
Gengraf; Neoral ; Restasis ; Sandimmune ; Sangcya

$$$$