9874137
  -OEChem-08092309022D

 73 79  0     1  0  0  0  0  0999 V2000
   15.8813    2.4171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9874137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/uABEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCAAADQ/F3kSwxvPJkgSoAyVyVACCgCAnIiAImSG+btgIZvLDlbOUcQhm1hnI2YeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-(3-sulfanylpropanoylamino)-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-oxomethyl]-1H-indol-5-yl]-5-[(3-mercapto-1-oxopropyl)amino]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(1<I>S</I>)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1<I>H</I>-indol-5-yl]-5-(3-sulfanylpropanoylamino)-1<I>H</I>-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-(3-sulfanylpropanoylamino)-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[(1S)-1-(chloromethyl)-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]carbonyl]-1H-indol-5-yl]-5-(3-sulfanylpropanoylamino)-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenz[e]indole-3-carbonyl]-1H-indol-5-yl]-5-(3-mercaptopropanoylamino)-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H28ClN5O4S/c35-16-20-17-40(29-15-30(41)23-3-1-2-4-24(23)32(20)29)34(44)28-14-19-12-22(6-8-26(19)39-28)37-33(43)27-13-18-11-21(5-7-25(18)38-27)36-31(42)9-10-45/h1-8,11-15,20,38-39,41,45H,9-10,16-17H2,(H,36,42)(H,37,43)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZASLXALGERLDLT-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
637.1550533

> <PUBCHEM_MOLECULAR_FORMULA>
C34H28ClN5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
638.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)CCS)C=C(C7=CC=CC=C72)O)CCl

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
637.1550533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  34  8
10  36  8
12  17  5
13  15  8
13  16  8
15  18  8
16  19  8
16  22  8
18  21  8
19  21  8
19  24  8
22  25  8
23  26  8
24  27  8
25  27  8
26  28  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
34  38  8
35  36  8
35  38  8
35  39  8
36  40  8
39  41  8
40  42  8
41  42  8
8  23  8
8  29  8

$$$$
