Compound Name

SMILES String

O=C(Nc1nc2ccc(cc2s1)-c1cnn(Cc2ccccc2)c1)[C@@H]1CCN(C1)C#N |r|

Cc1noc(C)c1-c1ccc2sc(NC(=O)[C@H]3CCN(C3)C#N)nc2c1 |r|

Cc1noc(C)c1-c1cccc2sc(NC(=O)[C@H]3CCN(C3)C#N)nc12 |r,wU:17.17,(-7.66,1.63,;-6.17,2.03,;-5.7,3.49,;-4.16,3.49,;-3.68,2.03,;-2.2,1.63,;-4.93,1.13,;-4.93,-.41,;-6.26,-1.18,;-6.26,-2.72,;-4.93,-3.49,;-3.6,-2.72,;-2.13,-3.2,;-1.23,-1.95,;.31,-1.95,;1.08,-.62,;.31,.71,;2.62,-.62,;3.53,.62,;4.99,.15,;5.09,-1.41,;3.53,-1.87,;6.35,-2.3,;7.61,-3.18,;-2.13,-.71,;-3.6,-1.18,)|

CCn1cc(cn1)-c1ccc2nc(NC(=O)[C@@H]3CCN(C3)C#N)sc2c1 |r|

O=C(Nc1nc2ccc(cc2s1)-c1ccc2[nH]ncc2c1)[C@@H]1CCN(C1)C#N |r|

O=C(Nc1nc2ccc(cc2s1)C1CC1)[C@H]1CCN(C1)C#N |r|

Cc1noc(C)c1-c1cccc2nc(NC(=O)[C@@H]3CCN(C3)C#N)sc12 |r,wD:17.17,(-7.66,-2.2,;-6.17,-2.59,;-5.7,-4.06,;-4.16,-4.06,;-3.68,-2.59,;-2.2,-2.2,;-4.93,-1.69,;-4.93,-.15,;-6.26,.62,;-6.26,2.16,;-4.93,2.93,;-3.6,2.16,;-2.13,2.64,;-1.23,1.39,;.31,1.39,;1.08,2.72,;.31,4.06,;2.62,2.72,;3.53,3.97,;4.99,3.49,;4.99,1.95,;3.53,1.48,;6.33,1.18,;7.66,.41,;-2.13,.15,;-3.6,.62,)|

Cc1noc(C)c1-c1cccc2nc(NC(=O)[C@H]3CCN(C3)C#N)sc12 |r,wU:17.17,(-7.34,18.99,;-5.87,18.51,;-5.4,17.05,;-3.86,17.05,;-3.38,18.51,;-1.92,18.99,;-4.63,19.42,;-4.63,20.96,;-5.96,21.73,;-5.96,23.27,;-4.63,24.04,;-3.29,23.27,;-1.83,23.74,;-.92,22.5,;.62,22.5,;1.39,23.83,;.62,25.17,;2.93,23.83,;3.83,25.08,;5.3,24.6,;5.3,23.06,;3.83,22.59,;6.54,22.16,;7.79,21.25,;-1.83,21.25,;-3.29,21.73,)|

O=C(Nc1ccc2n(Cc3ccccc3)ncc2c1)[C@H]1CCN(C1)C#N |r|

O=C(Nc1nc(cs1)-c1ccccc1)[C@H]1CCN(C1)C#N |r|

Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(C3)C#N)sc2c1 |r|

FC(F)(F)c1n[nH]cc1-c1cccc2nc(NC(=O)[C@H]3CCN(C3)C#N)sc12 |r|

O=C(Nc1nc2ccc(cc2s1)-c1ccc(cc1)-c1ccccc1)[C@@H]1CCN(C1)C#N |r|

Brc1ccc2nc(NC(=O)[C@H]3CCN(C3)C#N)sc2n1 |r|

FC(F)(F)c1[nH]ncc1-c1cccc2N(CCc12)C(=O)C1CCCN1C#N

O=C(Nc1nc2ccccc2s1)[C@H]1CCN(C1)C#N |r|

Cc1cccc2sc(NC(=O)[C@H]3CCN(C3)C#N)nc12 |r|

Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(C3)C#N)sc2n1 |r|

O=C(N[C@H]1CCN(C1)C#N)c1nc2ccccc2s1 |r|

Cc1noc(C)c1-c1ccc2cnc(NC(=O)[C@H]3CCN(C3)C#N)cc2c1 |r|

FC(F)(F)c1n[nH]cc1-c1ccc2nc(NC(=O)[C@H]3CCN(C3)C#N)sc2c1 |r|

O=C(Nc1ncc(s1)-c1ccccc1)[C@H]1CCN(C1)C#N |r|

Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@@H]3CCN(C3)C#N)sc2c1 |r|

O=C(Nc1ccn(Cc2ccccc2)c1)[C@H]1CCN(C1)C#N |r|

O=C(Nc1nc2CCN(Cc2s1)C(=O)c1ccccc1)C1CCN(C1)C#N

O=C(Nc1cnn(Cc2ccccc2)c1)[C@H]1CCN(C1)C#N |r|

O=C(Nc1cn(cn1)-c1ccccc1)[C@H]1CCN(C1)C#N |r|

O=C(Nc1cn(Cc2ccccc2)cn1)[C@@H]1CCN(C1)C#N |r|

O=C(Nc1nc2ccccc2[nH]1)[C@H]1CCN(C1)C#N |r|

O=C(Nc1nc2CN(Cc3ccccc3)CCn2n1)[C@H]1CCN(C1)C#N |r|

O=C(Nc1cn(Cc2ccccc2)cn1)[C@H]1CCN(C1)C#N |r|

Brc1ccc2nc(NC(=O)C3CN(C3)C#N)sc2c1

CN(C(=O)[C@@H]1CCCN1C#N)c1nc(c(C)s1)-c1cccc(n1)C#N |r|

Cc1noc(C)c1-c1ccc2nc(NC(=O)C3CCN(CC3)C#N)sc2c1

O=C(Nc1nc2CN(CCn2n1)C(=O)c1ccccc1)[C@H]1CCN(C1)C#N |r|

Cc1noc(C)c1-c1cnc(NC(=O)[C@H]2CCN(C2)C#N)s1 |r|

O=C(Nc1cn(cn1)C1CCCN(C1)C(=O)c1ccccc1)[C@H]1CCN(C1)C#N |r|

O=C(Nc1nc2ccccc2o1)[C@H]1CCN(C1)C#N |r|

Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(CC#N)C3)sc2c1 |r|

O=C(Nc1ccc2N(CCc2c1)C#N)c1nc2ccccc2s1

O=C(Nc1cn(Cc2ccccc2)cn1)[C@H]1CCCN(C1)C#N |r|

Cc1noc(C)c1-c1ccc2nc(NC(=O)c3ccnc(n3)C#N)sc2c1

O=C(Nc1ncc(s1)-c1ccc(cc1)C(=O)NCC#C)[C@H]1CCN(C1)C#N |r|

Cc1noc(C)c1-c1cccc2nc(NC(=O)c3cnc(nc3)C#N)sc12 |(-8.22,-2.2,;-6.74,-2.59,;-6.26,-4.06,;-4.72,-4.06,;-4.24,-2.59,;-2.76,-2.2,;-5.49,-1.69,;-5.49,-.15,;-6.82,.62,;-6.82,2.16,;-5.49,2.93,;-4.16,2.16,;-2.69,2.64,;-1.79,1.39,;-.25,1.39,;.52,2.72,;-.25,4.06,;2.06,2.72,;2.83,1.39,;4.37,1.39,;5.14,2.72,;4.37,4.06,;2.83,4.06,;6.68,2.72,;8.22,2.72,;-2.69,.15,;-4.16,.62,)|

O=C(NCC1CN(C1)C#N)c1nc2ccccc2s1

Cc1noc(C)c1-c1ccc2nc(NC(=O)C3CN(C3)C#N)sc2c1

Cc1noc(C)c1-c1cccc2nc(NC(=O)C3CN(C3)C#N)sc12 |(-7.77,-2.2,;-6.28,-2.59,;-5.81,-4.06,;-4.27,-4.06,;-3.79,-2.59,;-2.31,-2.2,;-5.04,-1.69,;-5.04,-.15,;-6.37,.62,;-6.37,2.16,;-5.04,2.93,;-3.71,2.16,;-2.24,2.64,;-1.34,1.39,;.2,1.39,;.97,2.72,;.2,4.06,;2.51,2.72,;3.6,1.64,;4.69,2.72,;3.6,3.81,;6.23,2.72,;7.77,2.72,;-2.24,.15,;-3.71,.62,)|

Cc1noc(C)c1-c1ccc2sc(nc2c1)N1CCN(CC1=O)C#N

CC(=O)N1CCn2nc(NC(=O)[C@H]3CCN(C3)C#N)nc2C1 |r|

O=C(Nc1nc2ccccn2n1)[C@H]1CCN(C1)C#N |r|

C[C@H]1CNCC[C@H]1Oc1c(C)cc(Cl)cc1-c1ccnc2cc(CN3C(=O)C4C(C3=O)C4(C)C)sc12 |r|