PBD dimer
                    3D
 Structure written by MMmdl.
 93100  0  0  1  0            999 V2000
   18.0540   -7.4536    0.7074 O   0  0  0  0  0  0
    4.5349    2.1058   -0.6906 O   0  0  0  0  0  0
   11.9228   -5.8582    0.0084 O   0  0  0  0  0  0
    8.0828   -3.1429    0.0084 O   0  0  0  0  0  0
   13.0873   -8.3949    0.0101 O   0  0  0  0  0  0
    5.3030   -2.8906    0.0066 O   0  0  0  0  0  0
   25.7689   -4.6085   -3.0767 O   0  0  0  0  0  0
   18.4050   -5.6865   -0.6730 N   0  0  0  0  0  0
    6.0840    3.0258    0.6897 N   0  0  0  0  0  0
   16.2006   -3.7206    0.0629 N   0  0  0  0  0  0
    8.6722    1.6028   -0.0461 N   0  0  0  0  0  0
    4.6247   10.4023    3.1138 N   0  0  0  0  0  0
   17.9650   -4.5374   -1.4721 C   0  0  2  0  0  0
    7.3140    2.9940    1.4888 C   0  0  2  0  0  0
   19.2640   -4.0072   -2.1417 C   0  0  0  0  0  0
    7.3809    4.3954    2.1585 C   0  0  0  0  0  0
   20.3078   -4.9626   -1.6333 C   0  0  0  0  0  0
    6.1322    5.0611    1.6501 C   0  0  0  0  0  0
   19.7760   -5.8712   -0.8180 C   0  0  0  0  0  0
    5.4528    4.2568    0.8347 C   0  0  0  0  0  0
   17.2670   -3.5126   -0.5927 C   0  0  0  0  0  0
    8.5128    2.6775    0.6094 C   0  0  0  0  0  0
   17.6131   -6.4920    0.0716 C   0  0  0  0  0  0
    5.5884    2.0107   -0.0549 C   0  0  0  0  0  0
   21.7552   -4.8687   -2.0159 C   0  0  0  0  0  0
    5.7382    6.4570    2.0326 C   0  0  0  0  0  0
   16.1223   -6.2498    0.0191 C   0  0  0  0  0  0
    6.3137    0.6859   -0.0023 C   0  0  0  0  0  0
   15.5219   -4.9488    0.0211 C   0  0  0  0  0  0
    7.7404    0.5535   -0.0044 C   0  0  0  0  0  0
   15.2825   -7.3891    0.0218 C   0  0  0  0  0  0
    5.5196   -0.4857   -0.0051 C   0  0  0  0  0  0
    5.3954    7.3767    1.0486 C   0  0  0  0  0  0
    5.7160    6.8307    3.3711 C   0  0  0  0  0  0
   22.1149   -4.7651   -3.3544 C   0  0  0  0  0  0
   22.7366   -4.8854   -1.0319 C   0  0  0  0  0  0
   14.1137   -4.8477    0.0225 C   0  0  0  0  0  0
    8.3052   -0.7405   -0.0058 C   0  0  0  0  0  0
   13.2964   -5.9912    0.0084 C   0  0  0  0  0  0
    7.4996   -1.8922    0.0084 C   0  0  0  0  0  0
   13.8819   -7.2666    0.0084 C   0  0  0  0  0  0
    6.1019   -1.7654    0.0084 C   0  0  0  0  0  0
    5.0304    8.6700    1.4030 C   0  0  0  0  0  0
    5.3510    8.1240    3.7255 C   0  0  0  0  0  0
   23.4560   -4.6782   -3.7088 C   0  0  0  0  0  0
   24.0776   -4.7984   -1.3863 C   0  0  0  0  0  0
    5.0081    9.0437    2.7415 C   0  0  0  0  0  0
   24.4373   -4.6948   -2.7248 C   0  0  0  0  0  0
    9.9628   -4.5571    0.0084 C   0  0  0  0  0  0
   11.4628   -4.5571    0.0084 C   0  0  0  0  0  0
    9.4628   -3.1429    0.0084 C   0  0  0  0  0  0
   13.7741   -9.5919    0.0100 C   0  0  0  0  0  0
    3.9456   -2.6421    0.0068 C   0  0  0  0  0  0
   26.6546   -4.6344   -2.0188 C   0  0  0  0  0  0
   17.7590   -2.5379   -0.5447 H   0  0  0  0  0  0
    9.2678    3.4663    0.5614 H   0  0  0  0  0  0
    4.6082   10.6804    4.1106 H   0  0  0  0  0  0
    4.3695   11.0873    2.3811 H   0  0  0  0  0  0
   17.2704   -4.8787   -2.2417 H   0  0  0  0  0  0
    7.2238    2.2253    2.2584 H   0  0  0  0  0  0
   19.5267   -2.9872   -1.8577 H   0  0  0  0  0  0
   19.2056   -4.0575   -3.2296 H   0  0  0  0  0  0
    8.2550    4.9831    1.8744 H   0  0  0  0  0  0
    7.3529    4.3236    3.2463 H   0  0  0  0  0  0
   20.2567   -6.6861   -0.2917 H   0  0  0  0  0  0
    4.5243    4.4384    0.3084 H   0  0  0  0  0  0
   15.7207   -8.3776    0.0403 H   0  0  0  0  0  0
    4.4415   -0.4021   -0.0236 H   0  0  0  0  0  0
    5.4127    7.0858    0.0065 H   0  0  0  0  0  0
    5.9829    6.1146    4.1372 H   0  0  0  0  0  0
   21.3509   -4.7522   -4.1205 H   0  0  0  0  0  0
   22.4565   -4.9660    0.0102 H   0  0  0  0  0  0
   13.6480   -3.8724    0.0372 H   0  0  0  0  0  0
    9.3799   -0.8544   -0.0205 H   0  0  0  0  0  0
    4.7635    9.3860    0.6369 H   0  0  0  0  0  0
    5.3337    8.4149    4.7676 H   0  0  0  0  0  0
   23.7360   -4.5975   -4.7509 H   0  0  0  0  0  0
   24.8416   -4.8114   -0.6202 H   0  0  0  0  0  0
    9.5994   -5.0710    0.8983 H   0  0  0  0  0  0
    9.5994   -5.0710   -0.8816 H   0  0  0  0  0  0
   11.8261   -4.0433   -0.8816 H   0  0  0  0  0  0
   11.8261   -4.0433    0.8983 H   0  0  0  0  0  0
    9.8261   -2.6291    0.8983 H   0  0  0  0  0  0
    9.8261   -2.6291   -0.8816 H   0  0  0  0  0  0
   13.0635  -10.4185    0.0114 H   0  0  0  0  0  0
   14.3994   -9.6519   -0.8808 H   0  0  0  0  0  0
   14.4018   -9.6508    0.8991 H   0  0  0  0  0  0
    3.4031   -3.5875    0.0053 H   0  0  0  0  0  0
    3.6806   -2.0725    0.8976 H   0  0  0  0  0  0
    3.6808   -2.0699   -0.8824 H   0  0  0  0  0  0
   27.6743   -4.5613   -2.3968 H   0  0  0  0  0  0
   26.4522   -3.7941   -1.3547 H   0  0  0  0  0  0
   26.5369   -5.5684   -1.4693 H   0  0  0  0  0  0
  1 23  2  0  0  0
  2 24  2  0  0  0
  3 39  1  0  0  0
  3 50  1  0  0  0
  4 40  1  0  0  0
  4 51  1  0  0  0
  5 41  1  0  0  0
  5 52  1  0  0  0
  6 42  1  0  0  0
  6 53  1  0  0  0
  7 48  1  0  0  0
  7 54  1  0  0  0
  8 13  1  0  0  0
  8 19  1  0  0  0
  8 23  1  0  0  0
  9 14  1  0  0  0
  9 20  1  0  0  0
  9 24  1  0  0  0
 10 21  2  0  0  0
 10 29  1  0  0  0
 11 22  2  0  0  0
 11 30  1  0  0  0
 12 47  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 15  1  0  0  0
 13 21  1  0  0  0
 13 59  1  0  0  0
 14 16  1  0  0  0
 14 22  1  0  0  0
 14 60  1  0  0  0
 15 17  1  0  0  0
 15 61  1  0  0  0
 15 62  1  0  0  0
 16 18  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 19  2  0  0  0
 17 25  1  0  0  0
 18 20  2  0  0  0
 18 26  1  0  0  0
 19 65  1  0  0  0
 20 66  1  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 23 27  1  0  0  0
 24 28  1  0  0  0
 25 35  2  0  0  0
 25 36  1  0  0  0
 26 33  2  0  0  0
 26 34  1  0  0  0
 27 29  1  0  0  0
 27 31  2  0  0  0
 28 30  1  0  0  0
 28 32  2  0  0  0
 29 37  2  0  0  0
 30 38  2  0  0  0
 31 41  1  0  0  0
 31 67  1  0  0  0
 32 42  1  0  0  0
 32 68  1  0  0  0
 33 43  1  0  0  0
 33 69  1  0  0  0
 34 44  2  0  0  0
 34 70  1  0  0  0
 35 45  1  0  0  0
 35 71  1  0  0  0
 36 46  2  0  0  0
 36 72  1  0  0  0
 37 39  1  0  0  0
 37 73  1  0  0  0
 38 40  1  0  0  0
 38 74  1  0  0  0
 39 41  2  0  0  0
 40 42  2  0  0  0
 43 47  2  0  0  0
 43 75  1  0  0  0
 44 47  1  0  0  0
 44 76  1  0  0  0
 45 48  2  0  0  0
 45 77  1  0  0  0
 46 48  1  0  0  0
 46 78  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 79  1  0  0  0
 49 80  1  0  0  0
 50 81  1  0  0  0
 50 82  1  0  0  0
 51 83  1  0  0  0
 51 84  1  0  0  0
 52 85  1  0  0  0
 52 86  1  0  0  0
 52 87  1  0  0  0
 53 88  1  0  0  0
 53 89  1  0  0  0
 53 90  1  0  0  0
 54 91  1  0  0  0
 54 92  1  0  0  0
 54 93  1  0  0  0
M  END
> <s_m_entry_id>
79

> <s_m_entry_name>
PBD dimer.1

> <PUBCHEM_COMPOUND_CID>
45257190

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
PBD dimer.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAQIAAAAwYMGABAgAAACBVAAAHgAQAAAADCzhmAYyxoNABACoAjV3VACCCAAkIgAIiAE+7MgNJjqE9ZuGOarn1hmK6ce63LPOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>S</I>)-3-[3-[[(6<I>a</I><I>S</I>)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aS)-3-[3-[[(6aS)-11-keto-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H39N5O7/c1-50-32-11-7-26(8-12-32)28-16-31-22-45-36-20-40(38(52-3)18-34(36)42(49)47(31)24-28)54-14-4-13-53-39-19-35-33(17-37(39)51-2)41(48)46-23-27(15-30(46)21-44-35)25-5-9-29(43)10-6-25/h5-12,17-24,30-31H,4,13-16,43H2,1-3H3/t30-,31-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMRPLUKQNWNZAV-CONSDPRKSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
725.2849486

> <PUBCHEM_MOLECULAR_FORMULA>
C42H39N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
725.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=CC7CC(=CN7C6=O)C8=CC=C(C=C8)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)N)OC

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
725.2849486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
13  55  6
14  56  6
25  35  8
25  36  8
26  33  8
26  34  8
27  29  8
27  31  8
28  30  8
28  32  8
29  37  8
30  38  8
31  41  8
32  42  8
33  43  8
34  44  8
35  45  8
36  46  8
37  39  8
38  40  8
39  41  8
40  42  8
43  47  8
44  47  8
45  48  8
46  48  8

$$$$
