Compound Name

SMILES String

C[C@H]1N(CCn2c1nnc2-c1csc(C)n1)C(=O)c1ccc(cc1)-c1cccs1 |r|

C[C@H]1N(CCn2c1nnc2-c1csc(C)n1)C(=O)c1ccc(cc1)-c1ccccc1 |r|

Cc1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1cccs1

FC(F)(F)c1nc(cs1)-c1nnc2CN(CCn12)C(=O)c1ccc(cc1)-c1cccs1

C[C@H]1N(CCn2c1nnc2-c1coc(C)n1)C(=O)c1ccc(cc1)-c1cccs1 |r|

C[C@H]1N(CCn2c1nnc2-c1nc(C)cs1)C(=O)c1ccc(cc1)-c1cccs1 |r|

C[C@H]1N(CCn2c1nnc2-c1nc(C)c(C)s1)C(=O)c1ccc(cc1)-c1cccs1 |r|

C[C@H]1N(CCn2c1nnc2-c1cccc(C)n1)C(=O)c1ccc(cc1)-c1ccccc1 |r|

C[C@H]1N(CCn2c1nnc2-c1cccc(O)n1)C(=O)c1ccc(cc1)-c1cccs1 |r|

Clc1ccccc1NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1

Cn1c(nc2ccccc12)-c1noc(n1)C1CCN(CC1)C(=O)Nc1ccccc1Cl

O=C(NC1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1

FC1(F)CCC(CC1)NC(=O)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1

COc1ccc(cc1)C(=O)CC1(O)C(=O)Nc2c1c(Cl)ccc2Cl

COc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|

CN1C(=O)COc2c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc12

CN1C(=O)CCc2c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc12

Cc1ccc2c(cccc2n1)N1CCN(CCc2c(C)ccc3NC(=O)CCc23)CC1

Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc3[nH]c(=O)ccc23)CC1

Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc3n(C)c(=O)ccc23)CC1

Cc1ccc2c(cccc2n1)N1CCN(CCc2c(C)ccc3n(C)c(=O)ccc23)CC1

Cc1ccc2c(cccc2n1)N1CCN(CCc2c(F)ccc3n(C)c(=O)ccc23)CC1

Cc1ccc2c(cc(F)cc2n1)N1CCN(CCc2c(C)ccc3n(C)c(=O)ccc23)CC1

C[C@@H]1CN(CCN1CCc1c(C)ccc2n(C)c(=O)ccc12)c1cccc2nc(C)ccc12 |r|

C[C@H]1CN(CCN1CCc1cccc2n(C)c(=O)ccc12)c1cccc2nc(C)ccc12 |r|

C[C@H]1CN(CCN1CCc1cccc2n(C)c(=O)ccc12)c1cc(F)cc2nc(C)ccc12 |r|

C[C@H]1CN(CCN1CCc1c(C)ccc2n(C)c(=O)ccc12)c1cc(F)cc2nc(C)ccc12 |r|

Cc1ccc2c(cccc2n1)C1CCN(CCc2c(C)ccc3n(C)c(=O)ccc23)CC1

Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc3NC(=O)COc23)CC1

Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc3NC(=O)CCc23)CC1

CN1C(=O)CCc2c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)c(C)ccc12

Cc1ccc2c(cccc2n1)N1CCN(CCc2c(C)ccc3[nH]c(=O)ccc23)CC1

Cc1ccc2c(cccc2n1)N1CCN(CCc2c(Cl)ccc3n(C)c(=O)ccc23)CC1

C[C@@H]1CN(CCN1CCc1cccc2n(C)c(=O)ccc12)c1cc(F)cc2nc(C)ccc12 |r|

C[C@H]1CN(CCN1CCc1c(C)ccc2n(C)c(=O)ccc12)c1cccc2nc(C)ccc12 |r|

Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc3n(C)c(=O)ccc23)C(C)(C)C1

CCc1nn2c(cccc2c1N(CC1CC1)CC1CCOCC1)-c1c(OC)cc(COC)cc1OC |(-4.48,2.67,;-3.74,1.32,;-2.2,1.29,;-1.32,.02,;.16,.47,;1.48,-.33,;2.82,.42,;2.86,1.96,;1.54,2.75,;.19,2.01,;-1.27,2.51,;-1.71,3.99,;-.66,5.11,;.86,4.84,;2.3,5.36,;2.03,3.85,;-3.21,4.34,;-3.58,5.83,;-5.06,6.26,;-5.43,7.76,;-4.32,8.82,;-2.84,8.39,;-2.47,6.9,;1.44,-1.87,;2.76,-2.66,;4.11,-1.92,;5.43,-2.72,;2.73,-4.2,;1.38,-4.95,;1.35,-6.49,;2.67,-7.28,;2.64,-8.82,;.07,-4.15,;.1,-2.61,;-1.22,-1.81,;-2.57,-2.56,)|

CN1CCN(CC1)c1cc(C)nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|

CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F |r|

CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r|

FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCNCC1 |r|

FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r|

CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r|

FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N)N1CCNCC1 |r|

CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1cnc(nc1)C#N |r|

CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|

CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|

CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|

CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r|

CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@@H]1C(=O)NCCc1ccc(cc1)C#N |r|

CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(nc1)C#N |r|

OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)|