Cofetuzumab Pelidotin
     RDKit          2D

 95 99  0  0  1  0  0  0  0  0999 V2000
  -19.2276   -0.7417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7285    0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9194   -2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8030   -0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7891    2.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783    1.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    4.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5638   -4.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556   -4.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2381   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777    9.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8057    6.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8062  -10.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1950    2.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -0.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3187    0.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    1.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1814    1.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    2.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6803   -3.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466   -0.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636   -2.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6037    7.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4142   -7.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2977   -9.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6087    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5685    4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8454    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1301    4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2812    3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1989    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7698    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3115    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3157    4.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4355    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -3.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8200    1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9652   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6107   -5.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5554   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    3.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4943   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4386   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9089   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703    4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0851   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    4.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9683   -4.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8484   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3150    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6685    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6148   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4949   -2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3781   -4.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1718   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6301   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471   -4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723   -5.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1386   -3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0553   -4.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5306   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7798    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625    4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9957    5.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558   -7.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5705    6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3312    9.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0907    7.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8394   -9.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6498    9.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7373    8.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0
  1 62  1  0
  2 30  1  0
  2 44  1  0
  3 36  1  0
  3 50  1  0
  4 34  2  0
  5 40  2  0
  6 43  2  0
  7 55  2  0
  8 67  1  0
  8 68  1  0
  9 67  2  0
 10 76  2  0
 11 83  2  0
 12 86  2  0
 13 91  2  0
 14 92  2  0
 15 93  2  0
 16 28  1  0
 16 32  1  0
 16 34  1  0
 17 35  1  0
 17 43  1  0
 17 46  1  0
 18 40  1  0
 18 48  1  0
 19 45  1  0
 19 55  1  0
 20 52  2  0
 20 63  1  0
 21 57  1  0
 21 67  1  0
 22 74  1  0
 22 76  1  0
 23 70  1  0
 23 86  1  0
 24 77  1  0
 24 83  1  0
 25 90  1  0
 25 91  1  0
 25 92  1  0
 26 89  1  0
 26 93  1  0
 27 93  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 33  1  0
 31 32  1  0
 33 39  1  0
 33 40  1  0
 34 37  1  0
 35 36  1  0
 35 38  1  0
 36 37  1  0
 38 41  1  0
 38 42  1  0
 41 47  1  0
 43 45  1  0
 45 49  1  0
 48 51  1  0
 48 52  1  0
 49 53  1  0
 49 54  1  0
 51 56  1  0
 55 57  1  0
 56 60  2  0
 56 61  1  0
 57 58  1  0
 57 59  1  0
 60 64  1  0
 61 65  2  0
 62 63  2  0
 64 66  2  0
 65 66  1  0
 68 69  1  0
 69 72  2  0
 69 73  1  0
 70 71  1  0
 70 76  1  0
 71 80  1  0
 71 81  1  0
 72 78  1  0
 73 79  2  0
 74 75  1  0
 74 83  1  0
 75 82  1  0
 77 78  2  0
 77 79  1  0
 82 89  1  0
 84 85  1  0
 84 86  1  0
 85 87  1  0
 87 88  1  0
 88 90  1  0
 91 94  1  0
 92 95  1  0
 94 95  2  0
M  END
>  <s_m_entry_id>  (1) 
132

>  <s_m_entry_name>  (1) 
Pelidotin.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
89582456

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
2580

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
39

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLEAAAwYAAAAAAAAAAB0AAAHgQQAAAADbzl2ga/yZPIFAisAjV3XACC8KBxCjhIyI24bMmKZjbgsbmdMAhm9iP46Yec2eOOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-[[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]amino]-1,1-dimethyl-2-oxo-ethyl]carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
[4-[[(2<I>S</I>)-5-(carbamoylamino)-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl <I>N</I>-[1-[[(2<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-methoxy-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-1-methoxy-2-methyl-3-oxo-3-[[(1<I>S</I>)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

>  <PUBCHEM_IUPAC_NAME>  (1) 
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
[4-[[(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
N-[2-keto-2-[[(1S)-1-[[(1S,2R)-4-keto-4-[(2S)-2-[(1R,2R)-3-keto-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidino]-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-propyl]amino]-1,1-dimethyl-ethyl]carbamic acid [4-[[(2S)-2-[[(2S)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl] ester

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C68H100N12O14S/c1-13-43(6)58(51(92-11)39-55(84)79-36-21-25-50(79)59(93-12)44(7)60(85)74-49(63-70-34-37-95-63)38-45-22-16-14-17-23-45)78(10)64(88)57(42(4)5)76-65(89)68(8,9)77-67(91)94-40-46-27-29-47(30-28-46)72-61(86)48(24-20-33-71-66(69)90)73-62(87)56(41(2)3)75-52(81)26-18-15-19-35-80-53(82)31-32-54(80)83/h14,16-17,22-23,27-32,34,37,41-44,48-51,56-59H,13,15,18-21,24-26,33,35-36,38-40H2,1-12H3,(H,72,86)(H,73,87)(H,74,85)(H,75,81)(H,76,89)(H,77,91)(H3,69,71,90)/t43-,44+,48-,49-,50-,51+,56-,57-,58-,59+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
OUOWRIRIGRPGBR-WUDDPNKVSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
5.2

>  <PUBCHEM_EXACT_MASS>  (1) 
1340.72026708

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C68H100N12O14S

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1341.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
377

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1340.72026708

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
95

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
10

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
1  52  8
1  62  8
35  17  6
48  18  6
45  19  5
30  2  6
20  52  8
20  63  8
74  22  6
70  23  5
28  96  5
36  3  6
33  39  5
38  42  6
56  60  8
56  61  8
60  64  8
61  65  8
62  63  8
64  66  8
65  66  8
69  72  8
69  73  8
72  78  8
73  79  8
77  78  8
77  79  8

>  <s_m_Source_Path>  (1) 
D:\Schrodinger_2023-1\projects\ligprep_23

>  <s_m_Source_File>  (1) 
ligprep_23-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
72.520293

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
Cofetuzumab Pelidotin-1

>  <s_m_job_name>  (1) 
ligprep_23

>  <s_m_source_file>  (1) 
ligprep_23.maegz

>  <i_m_source_file_index>  (1) 
1

>  <i_f3d_flags>  (1) 
0

$$$$
