Lorvotuzumab mertansine
                    3D
 Structure written by MMmdl.
124128  0  0  1  0            999 V2000
   -2.6244    0.3234    1.9251 Cl  0  0  0  0  0  0
    2.6180   -5.0235    0.4253 S   0  0  0  0  0  0
    1.7861   -6.5256    1.5230 S   0  0  0  0  0  0
    5.4012    2.7767    3.3509 O   0  0  0  0  0  0
    3.2112    1.1670    1.1926 O   0  0  0  0  0  0
    8.3321   -1.1461    2.4895 O   0  0  0  0  0  0
    5.4237   -2.9234    1.1191 O   0  0  0  0  0  0
    5.3664   -5.2826    2.6990 O   0  0  0  0  0  0
    1.6106   -0.2145    2.9591 O   0  0  0  0  0  0
    9.6775   -2.8587    2.0420 O   0  0  0  0  0  0
    2.8016    2.7491   -0.4248 O   0  0  0  0  0  0
   -0.3518   -1.5558    0.2949 O   0  0  0  0  0  0
   -3.7899   -2.2166    2.7211 O   0  0  0  0  0  0
   -3.1447   -5.2968   -0.7020 O   0  0  0  0  0  0
   -1.9781   -4.7433    1.2516 O   0  0  0  0  0  0
   -1.4862   -3.4380   -2.1212 O   0  0  0  0  0  0
   -5.5902   -3.9593   -0.1171 O   0  0  0  0  0  0
    7.4192   -3.3022    2.2930 N   0  0  0  0  0  0
   -0.2153    0.9071    3.7173 N   0  0  0  0  0  0
    1.0985   -0.0154   -0.5432 N   0  0  0  0  0  0
   -3.4010   -3.9218   -0.8929 N   0  0  0  0  0  0
    4.4386    1.7537    3.2376 C   0  0  2  0  0  0
    5.7893    1.6836    2.5642 C   0  0  2  0  0  0
    6.9891    0.8476    3.0711 C   0  0  1  0  0  0
    3.2331    2.0737    2.3024 C   0  0  2  0  0  0
    7.0180   -0.5658    2.4179 C   0  0  2  0  0  0
    4.1443    0.9718    4.5400 C   0  0  0  0  0  0
    8.2782    1.6578    2.8094 C   0  0  0  0  0  0
    5.9325   -1.5194    2.9907 C   0  0  0  0  0  0
    1.8193    2.1826    2.9605 C   0  0  0  0  0  0
    5.9989   -2.9643    2.4148 C   0  0  1  0  0  0
    5.2305   -3.9912    3.3008 C   0  0  1  0  0  0
    1.0515    0.8572    3.2142 C   0  0  0  0  0  0
    8.5291   -2.4692    2.2359 C   0  0  0  0  0  0
    2.8537    1.5747   -0.0503 C   0  0  0  0  0  0
    2.4821    0.3900   -0.9313 C   0  0  2  0  0  0
    3.7667   -3.6523    3.5751 C   0  0  0  0  0  0
   -0.9232   -0.2849    3.9818 C   0  0  0  0  0  0
   -0.8740    2.1744    4.0467 C   0  0  0  0  0  0
    2.5762    0.7139   -2.4415 C   0  0  0  0  0  0
    3.1586   -3.7897    4.7670 C   0  0  0  0  0  0
    5.0232   -6.3951    3.5168 C   0  0  0  0  0  0
   -0.4575   -1.1194    5.0020 C   0  0  0  0  0  0
   -2.0297   -0.6826    3.2085 C   0  0  0  0  0  0
    0.0044    0.9464   -0.8066 C   0  0  0  0  0  0
    0.7943   -1.2467   -0.0419 C   0  0  0  0  0  0
    1.7544   -3.4758    4.9790 C   0  0  0  0  0  0
   -1.0319   -2.3696    5.2177 C   0  0  0  0  0  0
   -0.4380   -3.3027    6.2703 C   0  0  0  0  0  0
    1.0397   -3.6925    6.1118 C   0  0  0  0  0  0
   -2.6670   -1.9064    3.4685 C   0  0  0  0  0  0
    1.9137   -2.2977    0.1241 C   0  0  0  0  0  0
   -2.1467   -2.7483    4.4679 C   0  0  0  0  0  0
    1.5963   -4.3847    7.3520 C   0  0  0  0  0  0
    1.4316   -3.6696    0.6388 C   0  0  0  0  0  0
   -4.5858   -3.3374    3.0945 C   0  0  0  0  0  0
    0.4098   -7.1027    0.4899 C   0  0  2  0  0  0
   -0.8563   -7.4323    1.3183 C   0  0  0  0  0  0
    0.8187   -8.2498   -0.4476 C   0  0  0  0  0  0
   -2.1856   -7.0718    0.6146 C   0  0  0  0  0  0
   -2.4289   -5.5639    0.4444 C   0  0  0  0  0  0
   -3.2010   -1.7553   -1.6495 C   0  0  0  0  0  0
   -4.5326   -1.9178   -0.9535 C   0  0  0  0  0  0
   -2.5614   -3.1326   -1.6049 C   0  0  0  0  0  0
   -4.6068   -3.3896   -0.5896 C   0  0  0  0  0  0
    5.8405    1.8842    1.4927 H   0  0  0  0  0  0
    6.9357    0.7265    4.1522 H   0  0  0  0  0  0
    3.4566    3.0711    1.9177 H   0  0  0  0  0  0
    6.8076   -0.4280    1.3557 H   0  0  0  0  0  0
    3.7588   -0.0265    4.3439 H   0  0  0  0  0  0
    5.0259    0.8593    5.1681 H   0  0  0  0  0  0
    3.4087    1.4918    5.1524 H   0  0  0  0  0  0
    8.4644    1.7786    1.7414 H   0  0  0  0  0  0
    8.2156    2.6544    3.2488 H   0  0  0  0  0  0
    9.1535    1.1766    3.2466 H   0  0  0  0  0  0
    6.0329   -1.5430    4.0773 H   0  0  0  0  0  0
    4.9445   -1.1035    2.7940 H   0  0  0  0  0  0
    1.8955    2.7477    3.8896 H   0  0  0  0  0  0
    1.2007    2.7787    2.2887 H   0  0  0  0  0  0
    5.7461   -4.0241    4.2640 H   0  0  0  0  0  0
    7.6129   -4.2694    2.0779 H   0  0  0  0  0  0
    4.5009   -2.6738    1.2042 H   0  0  0  0  0  0
    3.2063   -0.4003   -0.7396 H   0  0  0  0  0  0
    3.2017   -3.2929    2.7306 H   0  0  0  0  0  0
   -1.8486    2.0089    4.5077 H   0  0  0  0  0  0
   -0.2745    2.7558    4.7477 H   0  0  0  0  0  0
   -1.0295    2.7713    3.1474 H   0  0  0  0  0  0
    3.6024    0.9470   -2.7285 H   0  0  0  0  0  0
    2.2615   -0.1413   -3.0405 H   0  0  0  0  0  0
    1.9566    1.5626   -2.7340 H   0  0  0  0  0  0
    3.7577   -4.1538    5.5869 H   0  0  0  0  0  0
    5.2200   -7.3172    2.9703 H   0  0  0  0  0  0
    5.6174   -6.4154    4.4313 H   0  0  0  0  0  0
    3.9666   -6.3927    3.7853 H   0  0  0  0  0  0
    0.4001   -0.8223    5.5897 H   0  0  0  0  0  0
   -0.9745    0.6040   -0.4716 H   0  0  0  0  0  0
    0.1907    1.8947   -0.3031 H   0  0  0  0  0  0
   -0.0777    1.1456   -1.8745 H   0  0  0  0  0  0
    1.2493   -3.0137    4.1434 H   0  0  0  0  0  0
   -0.5541   -2.8018    7.2328 H   0  0  0  0  0  0
   -1.0283   -4.2181    6.3370 H   0  0  0  0  0  0
    2.3880   -2.4445   -0.8473 H   0  0  0  0  0  0
    2.6680   -1.9091    0.8093 H   0  0  0  0  0  0
   -2.5949   -3.7106    4.6640 H   0  0  0  0  0  0
    0.9399   -5.2017    7.6535 H   0  0  0  0  0  0
    2.5870   -4.8118    7.2132 H   0  0  0  0  0  0
    1.6582   -3.6750    8.1776 H   0  0  0  0  0  0
    0.5298   -3.9727    0.1055 H   0  0  0  0  0  0
    1.1514   -3.6008    1.6908 H   0  0  0  0  0  0
   -5.4929   -3.3524    2.4919 H   0  0  0  0  0  0
   -4.0602   -4.2779    2.9270 H   0  0  0  0  0  0
   -4.8945   -3.2823    4.1397 H   0  0  0  0  0  0
    0.1728   -6.2597   -0.1582 H   0  0  0  0  0  0
   -0.8659   -8.4936    1.5703 H   0  0  0  0  0  0
   -0.8177   -6.9225    2.2831 H   0  0  0  0  0  0
   -0.0219   -8.5857   -1.0554 H   0  0  0  0  0  0
    1.6101   -7.9353   -1.1289 H   0  0  0  0  0  0
    1.1880   -9.1084    0.1140 H   0  0  0  0  0  0
   -2.2222   -7.5521   -0.3638 H   0  0  0  0  0  0
   -3.0200   -7.4784    1.1860 H   0  0  0  0  0  0
   -3.3191   -1.4690   -2.6954 H   0  0  0  0  0  0
   -2.5522   -1.0469   -1.1348 H   0  0  0  0  0  0
   -4.5834   -1.3407   -0.0289 H   0  0  0  0  0  0
   -5.3740   -1.6743   -1.6036 H   0  0  0  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 55  1  0  0  0
  3 57  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 25  1  0  0  0
  5 35  1  0  0  0
  6 26  1  0  0  0
  6 34  1  0  0  0
  7 31  1  0  0  0
  7 82  1  0  0  0
  8 32  1  0  0  0
  8 42  1  0  0  0
  9 33  2  0  0  0
 10 34  2  0  0  0
 11 35  2  0  0  0
 12 46  2  0  0  0
 13 51  1  0  0  0
 13 56  1  0  0  0
 14 21  1  0  0  0
 14 61  1  0  0  0
 15 61  2  0  0  0
 16 64  2  0  0  0
 17 65  2  0  0  0
 18 31  1  0  0  0
 18 34  1  0  0  0
 18 81  1  0  0  0
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M  END
> <s_m_entry_id>
49

> <s_m_entry_name>
mertansine.1

> <PUBCHEM_COMPOUND_CID>
129896988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABkAAAAAAAAAAAAEgAAAWAAAAA8QAAAAAAAAAABAAAAHgYUCAAADX7l2CayzoPQBgCIAiXSWACCCAAhJkAoiAGOb4kPJjfFs7vPcChn9jnb6Af//P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(1S)-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-methyl-2-oxo-ethyl]-methyl-amino]-3-oxo-propyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2<I>S</I>)-1-[[(1<I>S</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,16<I>E</I>,18<I>E</I>,20<I>R</I>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxidanylidene-propan-2-yl]-methyl-amino]-3-oxidanylidene-propyl]disulfanyl]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[3-[[(1S)-2-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-2-keto-1-methyl-ethyl]-methyl-amino]-3-keto-propyl]disulfanyl]valeric acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H59ClN4O14S2/c1-24-11-10-12-32(59-9)44(57)23-31(60-42(56)46-44)26(3)40-43(5,62-40)33(22-37(53)48(7)29-20-28(19-24)21-30(58-8)39(29)45)61-41(55)27(4)47(6)34(50)17-18-64-65-25(2)13-16-38(54)63-49-35(51)14-15-36(49)52/h10-12,20-21,25-27,31-33,40,57H,13-19,22-23H2,1-9H3,(H,46,56)/b12-10+,24-11+/t25?,26-,27+,31+,32-,33+,40+,43+,44+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZMOVORWFEGTIJA-MUZJBSEYSA-N

> <PUBCHEM_EXACT_MASS>
966.3157726

> <PUBCHEM_MOLECULAR_FORMULA>
C44H59ClN4O14S2

> <PUBCHEM_MOLECULAR_WEIGHT>
967.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC(C)CCC(=O)ON5C(=O)CCC5=O)C)C)OC)(NC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)ON5C(=O)CCC5=O)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
271

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
966.3157726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
36  20  5
22  27  5
23  66  6
24  28  6
26  69  6
38  43  8
38  44  8
43  48  8
44  51  8
48  53  8
25  5  6
51  53  8
57  59  3
31  7  6
32  8  6

> <s_m_Source_Path>
D:\Project\ADC\linker_payload

> <s_m_Source_File>
mertansine.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.99990000499975

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.781172

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
SPP-DM1-1

> <s_m_job_name>
ligprep_15

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

> <chiral flag>
1

> <PUBCHEM_XLOGP3>
2.3

$$$$
