Rolinsatamab talirine
                    3D
 Schrodinger Suite 2023-1.
144152  0  0  1  0            999 V2000
    8.9113    2.3805    1.2062 O   0  0  0  0  0  0
   16.5092   -8.5699    3.0913 O   0  0  0  0  0  0
   14.5168   -0.1184   -0.1855 O   0  0  0  0  0  0
   16.2323   -3.1897   -0.1694 O   0  0  0  0  0  0
   13.7102    1.0296    2.0647 O   0  0  0  0  0  0
   14.9247   -5.4609   -0.5742 O   0  0  0  0  0  0
   -4.2150   -0.3186    1.7356 O   0  0  0  0  0  0
   16.7919  -11.2242   11.7145 O   0  0  0  0  0  0
   -6.3085    2.8931    1.9549 O   0  0  0  0  0  0
   -0.4490    2.5358    0.0477 O   0  0  0  0  0  0
  -13.3620    0.3660    4.0415 O   0  0  0  0  0  0
  -13.9118    2.4189   -0.0077 O   0  0  0  0  0  0
    7.9875    0.6518    0.0193 N   0  0  0  0  0  0
   16.6789   -7.2675    4.9697 N   0  0  0  0  0  0
   10.0538   -0.1413   -2.0584 N   0  0  0  0  0  0
   18.0080   -4.6851    4.0760 N   0  0  0  0  0  0
   -5.6605    1.3631    3.4931 N   0  0  0  0  0  0
   -2.8279    1.4356    1.2990 N   0  0  0  0  0  0
    0.1369    0.3113   -0.0555 N   0  0  0  0  0  0
  -13.5090    1.6859    2.1480 N   0  0  0  0  0  0
    8.0663   -0.6563   -0.6399 C   0  0  1  0  0  0
    6.5957   -1.0827   -0.7934 C   0  0  0  0  0  0
   16.5914   -5.9807    5.6689 C   0  0  1  0  0  0
   16.5559   -6.3686    7.1569 C   0  0  0  0  0  0
    5.8331    0.0999   -0.2392 C   0  0  0  0  0  0
   16.6853   -7.8750    7.1251 C   0  0  0  0  0  0
    6.6926    1.0390    0.1923 C   0  0  0  0  0  0
   16.7514   -8.3032    5.8524 C   0  0  0  0  0  0
    8.8432   -0.5101   -1.9457 C   0  0  0  0  0  0
    9.0407    1.3468    0.5400 C   0  0  0  0  0  0
    4.3516    0.1942   -0.1914 C   0  0  0  0  0  0
   17.7672   -5.1019    5.2516 C   0  0  0  0  0  0
   16.5533   -7.4541    3.6228 C   0  0  0  0  0  0
   10.4452    0.8163    0.2554 C   0  0  0  0  0  0
   16.7130   -8.7383    8.3340 C   0  0  0  0  0  0
   16.4839   -6.2075    2.7416 C   0  0  0  0  0  0
   10.8554    0.1513   -0.9363 C   0  0  0  0  0  0
   -4.2124    1.4954    3.3137 C   0  0  1  0  0  0
   17.1574   -4.9766    2.9906 C   0  0  0  0  0  0
   -3.4483    0.8925    4.5320 C   0  0  0  0  0  0
    3.7115    1.3772    0.2017 C   0  0  0  0  0  0
    3.5643   -0.9159   -0.5194 C   0  0  0  0  0  0
   11.3920    1.1070    1.2525 C   0  0  0  0  0  0
   12.2232   -0.1185   -1.0724 C   0  0  0  0  0  0
   16.7948  -10.1335    8.2314 C   0  0  0  0  0  0
   16.6592   -8.1642    9.6099 C   0  0  0  0  0  0
   15.7425   -6.3694    1.5586 C   0  0  0  0  0  0
   17.0839   -4.0000    1.9895 C   0  0  0  0  0  0
    1.5437    0.3415   -0.0891 C   0  0  0  0  0  0
    2.3229    1.4555    0.2541 C   0  0  0  0  0  0
    2.1749   -0.8445   -0.4658 C   0  0  0  0  0  0
   13.1667    0.1648   -0.0751 C   0  0  0  0  0  0
   -3.7512    0.7856    2.0242 C   0  0  0  0  0  0
   12.7442    0.7747    1.1063 C   0  0  0  0  0  0
   -9.0859    2.7114    2.5857 C   0  0  0  0  0  0
  -10.5351    2.3046    2.9054 C   0  0  0  0  0  0
   -8.0519    1.7028    3.1340 C   0  0  0  0  0  0
   16.3350   -4.1566    0.8151 C   0  0  0  0  0  0
   15.6507   -5.3529    0.5998 C   0  0  0  0  0  0
   -3.7714    1.6687    5.8225 C   0  0  0  0  0  0
   -1.9146    0.8039    4.3640 C   0  0  0  0  0  0
   -2.2226    0.9306    0.0681 C   0  0  2  0  0  0
  -11.5734    3.3089    2.3694 C   0  0  0  0  0  0
   -6.5906    2.0438    2.8021 C   0  0  0  0  0  0
   16.8191  -10.9300    9.3724 C   0  0  0  0  0  0
   16.6841   -8.9597   10.7523 C   0  0  0  0  0  0
   -0.7384    1.3374    0.0300 C   0  0  0  0  0  0
  -13.0356    2.9577    2.7192 C   0  0  0  0  0  0
   16.7639  -10.3553   10.6406 C   0  0  0  0  0  0
   16.5238   -1.0172   -1.1874 C   0  0  0  0  0  0
   15.0175   -0.7564   -1.3572 C   0  0  0  0  0  0
   16.8678   -1.9261    0.0046 C   0  0  0  0  0  0
   -3.0025    1.4932   -1.1343 C   0  0  0  0  0  0
  -13.6294    0.5445    2.8529 C   0  0  0  0  0  0
  -13.8980    1.5512    0.8657 C   0  0  0  0  0  0
   13.3317    1.6039    3.3110 C   0  0  0  0  0  0
   14.2009   -6.6556   -0.8484 C   0  0  0  0  0  0
  -14.1290   -0.4170    1.9207 C   0  0  0  0  0  0
  -14.2893    0.1824    0.7374 C   0  0  0  0  0  0
   16.7280  -10.6974   13.0354 C   0  0  0  0  0  0
    8.5729   -1.3579    0.0253 H   0  0  0  0  0  0
    6.3093   -1.2982   -1.8245 H   0  0  0  0  0  0
    6.4011   -1.9842   -0.2107 H   0  0  0  0  0  0
   15.6476   -5.5002    5.4051 H   0  0  0  0  0  0
   17.3540   -5.9094    7.7433 H   0  0  0  0  0  0
   15.6101   -6.0650    7.6073 H   0  0  0  0  0  0
    6.4886    2.0025    0.6398 H   0  0  0  0  0  0
   16.8439   -9.3114    5.4714 H   0  0  0  0  0  0
    8.3200   -0.7405   -2.8693 H   0  0  0  0  0  0
   18.4673   -4.7990    6.0249 H   0  0  0  0  0  0
   -3.9695    2.5578    3.2397 H   0  0  0  0  0  0
   -3.8054   -0.1279    4.6819 H   0  0  0  0  0  0
    4.2812    2.2533    0.4718 H   0  0  0  0  0  0
    4.0204   -1.8485   -0.8169 H   0  0  0  0  0  0
   11.0743    1.6030    2.1581 H   0  0  0  0  0  0
   12.5501   -0.5785   -1.9935 H   0  0  0  0  0  0
   16.8383  -10.6195    7.2684 H   0  0  0  0  0  0
   16.5966   -7.0930    9.7320 H   0  0  0  0  0  0
   15.2282   -7.3022    1.3774 H   0  0  0  0  0  0
   17.6297   -3.0820    2.1500 H   0  0  0  0  0  0
   -5.9547    0.6771    4.1727 H   0  0  0  0  0  0
    1.8842    2.3859    0.5774 H   0  0  0  0  0  0
    1.5939   -1.7191   -0.7224 H   0  0  0  0  0  0
   -8.9774    2.8038    1.5033 H   0  0  0  0  0  0
   -8.8902    3.7003    3.0044 H   0  0  0  0  0  0
  -10.7283    1.3178    2.4823 H   0  0  0  0  0  0
  -10.6553    2.2037    3.9852 H   0  0  0  0  0  0
   -8.1593    1.6304    4.2178 H   0  0  0  0  0  0
   -8.2597    0.7151    2.7196 H   0  0  0  0  0  0
   -3.4718    2.7138    5.7396 H   0  0  0  0  0  0
   -4.8371    1.6459    6.0509 H   0  0  0  0  0  0
   -3.2516    1.2428    6.6812 H   0  0  0  0  0  0
   -1.4899    1.7730    4.1000 H   0  0  0  0  0  0
   -1.4367    0.4762    5.2875 H   0  0  0  0  0  0
   -1.6228    0.0880    3.5952 H   0  0  0  0  0  0
   -2.2981   -0.1592    0.0423 H   0  0  0  0  0  0
  -11.3543    4.2922    2.7877 H   0  0  0  0  0  0
  -11.4698    3.4198    1.2889 H   0  0  0  0  0  0
   -2.4961    2.3371    1.6107 H   0  0  0  0  0  0
   16.8805  -12.0036    9.2695 H   0  0  0  0  0  0
   16.6403   -8.4744   11.7152 H   0  0  0  0  0  0
   -0.2628   -0.6135   -0.1199 H   0  0  0  0  0  0
  -13.6965    3.7650    2.3995 H   0  0  0  0  0  0
  -13.1290    2.9128    3.8058 H   0  0  0  0  0  0
   16.9160   -1.4621   -2.1027 H   0  0  0  0  0  0
   17.0426   -0.0647   -1.0725 H   0  0  0  0  0  0
   14.4986   -1.7002   -1.5353 H   0  0  0  0  0  0
   14.8544   -0.1180   -2.2271 H   0  0  0  0  0  0
   16.5404   -1.4543    0.9331 H   0  0  0  0  0  0
   17.9496   -2.0578    0.0622 H   0  0  0  0  0  0
   -2.5705    1.1549   -2.0768 H   0  0  0  0  0  0
   -4.0418    1.1639   -1.1151 H   0  0  0  0  0  0
   -3.0024    2.5841   -1.1407 H   0  0  0  0  0  0
   14.2134    1.6994    3.9445 H   0  0  0  0  0  0
   12.9104    2.6018    3.1802 H   0  0  0  0  0  0
   12.6127    0.9762    3.8397 H   0  0  0  0  0  0
   13.6902   -6.5539   -1.8058 H   0  0  0  0  0  0
   14.8647   -7.5184   -0.9197 H   0  0  0  0  0  0
   13.4415   -6.8472   -0.0888 H   0  0  0  0  0  0
  -14.3406   -1.4516    2.1475 H   0  0  0  0  0  0
  -14.6548   -0.2775   -0.1692 H   0  0  0  0  0  0
   16.7513  -11.5184   13.7518 H   0  0  0  0  0  0
   17.5790  -10.0488   13.2488 H   0  0  0  0  0  0
   15.8034  -10.1422   13.2006 H   0  0  0  0  0  0
  1 30  2  0  0  0
  2 33  2  0  0  0
  3 52  1  0  0  0
  3 71  1  0  0  0
  4 58  1  0  0  0
  4 72  1  0  0  0
  5 54  1  0  0  0
  5 76  1  0  0  0
  6 59  1  0  0  0
  6 77  1  0  0  0
  7 53  2  0  0  0
  8 69  1  0  0  0
  8 80  1  0  0  0
  9 64  2  0  0  0
 10 67  2  0  0  0
 11 74  2  0  0  0
 12 75  2  0  0  0
 13 21  1  0  0  0
 13 27  1  0  0  0
 13 30  1  0  0  0
 14 23  1  0  0  0
 14 28  1  0  0  0
 14 33  1  0  0  0
 15 29  2  0  0  0
 15 37  1  0  0  0
 16 32  2  0  0  0
 16 39  1  0  0  0
 17 38  1  0  0  0
 17 64  1  0  0  0
 17101  1  0  0  0
 18 53  1  0  0  0
 18 62  1  0  0  0
 18119  1  0  0  0
 19 49  1  0  0  0
 19 67  1  0  0  0
 19122  1  0  0  0
 20 68  1  0  0  0
 20 74  1  0  0  0
 20 75  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 21 81  1  0  0  0
 22 25  1  0  0  0
 22 82  1  0  0  0
 22 83  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 23 84  1  0  0  0
 24 26  1  0  0  0
 24 85  1  0  0  0
 24 86  1  0  0  0
 25 27  2  0  0  0
 25 31  1  0  0  0
 26 28  2  0  0  0
 26 35  1  0  0  0
 27 87  1  0  0  0
 28 88  1  0  0  0
 29 89  1  0  0  0
 30 34  1  0  0  0
 31 41  2  0  0  0
 31 42  1  0  0  0
 32 90  1  0  0  0
 33 36  1  0  0  0
 34 37  1  0  0  0
 34 43  2  0  0  0
 35 45  2  0  0  0
 35 46  1  0  0  0
 36 39  1  0  0  0
 36 47  2  0  0  0
 37 44  2  0  0  0
 38 40  1  0  0  0
 38 53  1  0  0  0
 38 91  1  0  0  0
 39 48  2  0  0  0
 40 60  1  0  0  0
 40 61  1  0  0  0
 40 92  1  0  0  0
 41 50  1  0  0  0
 41 93  1  0  0  0
 42 51  2  0  0  0
 42 94  1  0  0  0
 43 54  1  0  0  0
 43 95  1  0  0  0
 44 52  1  0  0  0
 44 96  1  0  0  0
 45 65  1  0  0  0
 45 97  1  0  0  0
 46 66  2  0  0  0
 46 98  1  0  0  0
 47 59  1  0  0  0
 47 99  1  0  0  0
 48 58  1  0  0  0
 48100  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 50102  1  0  0  0
 51103  1  0  0  0
 52 54  2  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55104  1  0  0  0
 55105  1  0  0  0
 56 63  1  0  0  0
 56106  1  0  0  0
 56107  1  0  0  0
 57 64  1  0  0  0
 57108  1  0  0  0
 57109  1  0  0  0
 58 59  2  0  0  0
 60110  1  0  0  0
 60111  1  0  0  0
 60112  1  0  0  0
 61113  1  0  0  0
 61114  1  0  0  0
 61115  1  0  0  0
 62 67  1  0  0  0
 62 73  1  0  0  0
 62116  1  0  0  0
 63 68  1  0  0  0
 63117  1  0  0  0
 63118  1  0  0  0
 65 69  2  0  0  0
 65120  1  0  0  0
 66 69  1  0  0  0
 66121  1  0  0  0
 68123  1  0  0  0
 68124  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 70125  1  0  0  0
 70126  1  0  0  0
 71127  1  0  0  0
 71128  1  0  0  0
 72129  1  0  0  0
 72130  1  0  0  0
 73131  1  0  0  0
 73132  1  0  0  0
 73133  1  0  0  0
 74 78  1  0  0  0
 75 79  1  0  0  0
 76134  1  0  0  0
 76135  1  0  0  0
 76136  1  0  0  0
 77137  1  0  0  0
 77138  1  0  0  0
 77139  1  0  0  0
 78 79  2  0  0  0
 78140  1  0  0  0
 79141  1  0  0  0
 80142  1  0  0  0
 80143  1  0  0  0
 80144  1  0  0  0
M  END
> <i_m_stars>
0

> <s_m_entry_id>
145

> <s_m_entry_name>
Structure145

> <PUBCHEM_COMPOUND_CID>
89396500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAQIEAAAwYMGABAgAAACBVAAAHgAQAAAADSzhmAYyxoPABACoAjV3VACCCAAlIgAIiIG+7MgNZjrE9buWOarn1jnK6ce63LPOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-[[(1S)-2-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxo-1-pyrrolyl)hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[4-[(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]-2-methoxy-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[[(2S)-1-[[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[[(1S)-2-[4-[(6aS)-3-[3-[[(6aS)-11-keto-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-keto-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]-6-maleimido-hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C60H64N8O12/c1-35(2)56(65-53(69)11-8-7-9-22-66-54(70)20-21-55(66)71)58(73)63-36(3)57(72)64-41-16-12-37(13-17-41)39-25-42-31-61-47-29-51(49(77-5)27-45(47)59(74)67(42)33-39)79-23-10-24-80-52-30-48-46(28-50(52)78-6)60(75)68-34-40(26-43(68)32-62-48)38-14-18-44(76-4)19-15-38/h12-21,27-36,42-43,56H,7-11,22-26H2,1-6H3,(H,63,73)(H,64,72)(H,65,69)/t36-,42-,43-,56-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TWQIMWSQDICMSE-DGCIIGOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
1088.46436951

> <PUBCHEM_MOLECULAR_FORMULA>
C60H64N8O12

> <PUBCHEM_MOLECULAR_WEIGHT>
1089.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC1=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)OC)OC)NC(=O)CCCCCN9C(=O)C=CC9=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)NC1=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)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1088.46436951

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
80

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
38  17  5
62  18  6
21  81  6
23  84  6
31  41  8
31  42  8
34  37  8
34  43  8
35  45  8
35  46  8
36  39  8
36  47  8
37  44  8
39  48  8
41  50  8
42  51  8
43  54  8
44  52  8
45  65  8
46  66  8
47  59  8
48  58  8
49  50  8
49  51  8
52  54  8
58  59  8
65  69  8
66  69  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_3

> <s_m_Source_File>
ligprep_3-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.999202477349042

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
130.995941

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Serclutamab talirine-1

> <s_m_job_name>
ligprep_3

> <s_m_source_file>
ligprep_3.maegz

> <i_m_source_file_index>
1

> <i_f3d_flags>
0

$$$$
