Compound Name

SMILES String

c1cc2c(cc1SC(F)(F)F)sc(n2)N

Clc1cc(NCc2ccccc2)n2nccc2n1

Clc1cc(NCc2cccs2)n2nccc2n1

C1c2cc3Cn4cc[c+](NCCCCCCCCCCN[c+]5ccn(Cc6ccc(c1c6)-c2cc3)c1ccccc51)c1ccccc41

C1CCCCCN[c+]2ccn(Cc3ccc(CCc4ccc(Cn5cc[c+](NCCCC1)c1ccccc51)cc4)cc3)c1ccccc21

C(CCCCC\[NH+]=c1/ccn(Cc2ccccc2)c2ccccc12)CCCC\[NH+]=c1/ccn(Cc2ccccc2)c2ccccc12

C1CCCCCN[c+]2ccn(Cc3ccc(Cc4ccc(Cn5cc[c+](NCCCC1)c1ccccc51)cc4)cc3)c1ccccc21

[NH2+]=c1ccn(Cc2cccc(c2)-c2cccc(Cn3ccc(=[NH2+])c4ccccc34)c2)c2ccccc12

[NH2+]=c1ccn(Cc2ccc(\C=C/c3ccc(Cn4ccc(=[NH2+])c5ccccc45)cc3)cc2)c2ccccc12

[NH2+]=c1ccn(Cc2ccc(cc2)-c2ccc(Cn3ccc(=[NH2+])c4ccccc34)cc2)c2ccccc12

C1CCCCCN[c+]2ccn(Cc3ccc(cc3)\C=C/c3ccc(Cn4cc[c+](NCCCC1)c1ccccc41)cc3)c1ccccc21 |c:19|

C1CCCCCN[c+]2ccn(Cc3cccc(c3)-c3cccc(Cn4cc[c+](NCCCC1)c1ccccc41)c3)c1ccccc21

[NH2+]=c1ccn(Cc2ccc(Cc3ccc(Cn4ccc(=[NH2+])c5ccccc45)cc3)cc2)c2ccccc12

[NH2+]=c1ccn(Cc2ccc(CCc3ccc(Cn4ccc(=[NH2+])c5ccccc45)cc3)cc2)c2ccccc12

C1CCCCCN[c+]2ccn(Cc3ccc(cc3)-c3ccc(Cn4cc[c+](NCCCC1)c1ccccc41)cc3)c1ccccc21

[NH2+]=c1ccn(Cc2ccc-3c(Cc4cc(Cn5ccc(=[NH2+])c6ccccc56)ccc-34)c2)c2ccccc12

CC(C)c1cccc2cc[n+](C)c(CCCc3[n+](C)ccc4cccc(C(C)C)c34)c12

CC(C)c1cccc2cc[n+](C)c(CCCCc3[n+](C)ccc4cccc(C(C)C)c34)c12

CC(C)c1cccc2cc[n+](C)c(CCCCCc3[n+](C)ccc4cccc(C(C)C)c34)c12

CC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4[n+](C)ccc5cccc(C(C)C)c45)c3)c12

CC(C)c1cccc2cc[n+](C)c(Cc3ccc(Cc4[n+](C)ccc5cccc(C(C)C)c45)cc3)c12

COc1cc2CCN(C)[C@@H](CCC[C@@H]3N(C)CCc4cc(OC)c(OC)cc34)c2cc1OC |r|

N(c1nc(cs1)-c1ccccn1)c1ccccn1

Cc1ccnc(Nc2nc(cs2)-c2ccccn2)c1

Clc1cc2CCCC(Nc3nc4ccccc4[nH]3)c2cc1Cl

C[C@H]([C@H](N)c1nc2ccc(cc2[nH]1)C(C)(C)C)C(N)=O

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O |r|

CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)[C@@H](C)O |r|

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@@H]2CC[C@H](O)CC2)n1 |r,wD:14.14,17.18,(12.25,-10.26,;10.72,-10.43,;9.95,-11.76,;8.44,-11.44,;7.3,-12.48,;8.28,-9.91,;9.69,-9.28,;6.94,-9.15,;5.61,-9.92,;4.27,-9.15,;2.94,-9.92,;4.28,-7.61,;5.6,-6.84,;5.6,-5.3,;6.93,-4.52,;6.93,-2.98,;8.26,-2.21,;9.59,-2.97,;10.92,-2.2,;9.6,-4.51,;8.27,-5.29,;6.94,-7.6,)|

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@@H]2CC[C@H](N)CC2)n1 |r,wD:14.14,17.18,(30.83,-10.14,;29.3,-10.3,;28.53,-11.64,;27.02,-11.32,;25.88,-12.35,;26.86,-9.79,;28.27,-9.16,;25.53,-9.03,;24.19,-9.8,;22.85,-9.03,;21.52,-9.8,;22.86,-7.48,;24.18,-6.71,;24.18,-5.17,;25.51,-4.4,;25.51,-2.86,;26.84,-2.08,;28.17,-2.85,;29.51,-2.08,;28.18,-4.39,;26.85,-5.16,;25.52,-7.48,)|

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@@H]2CC[C@H](CO)CC2)n1 |r,wD:14.14,17.18,(49.78,-10.62,;48.25,-10.79,;47.48,-12.12,;45.97,-11.8,;44.83,-12.83,;45.81,-10.27,;47.21,-9.64,;44.47,-9.51,;43.13,-10.28,;41.8,-9.51,;40.47,-10.28,;41.8,-7.96,;43.13,-7.19,;43.13,-5.65,;44.46,-4.88,;44.45,-3.34,;45.78,-2.57,;47.12,-3.33,;48.45,-2.56,;49.79,-3.32,;47.13,-4.87,;45.79,-5.65,;44.47,-7.96,)|

CO[C@@H]1CC[C@@H](CC1)Nc1cc(C)nc(n1)-n1nc(C)cc1C |r,wD:5.8,2.1,(69.87,-2.91,;68.53,-2.15,;67.2,-2.92,;67.21,-4.46,;65.88,-5.23,;64.54,-4.47,;64.54,-2.93,;65.87,-2.15,;63.21,-5.24,;63.21,-6.78,;61.88,-7.55,;61.88,-9.1,;60.55,-9.87,;63.22,-9.87,;64.55,-9.1,;64.55,-7.55,;65.89,-9.86,;67.3,-9.23,;68.33,-10.37,;69.86,-10.21,;67.56,-11.71,;66.05,-11.39,;64.91,-12.42,)|

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@@H]2CC[C@H](F)CC2)n1 |r,wD:14.14,17.18,(87.17,-10.49,;85.64,-10.65,;84.87,-11.99,;83.37,-11.67,;82.22,-12.7,;83.2,-10.14,;84.61,-9.51,;81.87,-9.38,;80.53,-10.15,;79.2,-9.38,;77.86,-10.15,;79.2,-7.83,;80.53,-7.06,;80.52,-5.52,;81.85,-4.75,;81.85,-3.21,;83.18,-2.43,;84.52,-3.2,;85.85,-2.43,;84.52,-4.74,;83.19,-5.51,;81.86,-7.83,)|

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@H]2CC[C@H](CC2)[N+]([O-])=O)n1 |r,wD:14.14,17.21,(13.14,-30.4,;11.61,-30.56,;10.84,-31.9,;9.33,-31.58,;8.19,-32.61,;9.17,-30.05,;10.57,-29.42,;7.83,-29.29,;6.49,-30.06,;5.16,-29.29,;3.83,-30.06,;5.16,-27.74,;6.49,-26.97,;6.49,-25.43,;7.82,-24.66,;9.15,-25.42,;10.48,-24.65,;10.48,-23.11,;9.14,-22.34,;7.81,-23.12,;11.81,-22.34,;13.15,-23.1,;11.81,-20.79,;7.83,-27.74,)|

Cc1cc(C)n(n1)-c1nc(C)cc(NC2CCCCC2)n1

Cc1cc(C)n(n1)-c1nc(C)cc(NCCc2ccc(cc2)[N+]([O-])=O)n1

COc1cc2nc(Nc3cc(C)nc(n3)-n3nc(C)cc3C)[nH]c2cc1OC

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@@H](Cc2ccc(cc2)C#N)C(O)=O)n1 |r|

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@@H](Cc2ccc(O)cc2)C(O)=O)n1 |r|

Cc1cc(C)n(n1)-c1nc(C)cc(N[C@@H](Cc2ccc(F)c(F)c2)C(O)=O)n1 |r|

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2ccc(S)cc2)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2ccc(cc2)[N+]([O-])=O)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2cccc(F)c2F)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2cc(F)ccc2F)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2ccc(F)c(Cl)c2)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2ccc(Cl)cc2F)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2cc(Cl)ccc2F)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2cc(F)ccc2Cl)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2ccc(cc2)C(F)(F)F)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2ccc(c(Cl)c2)C(F)(F)F)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2cc(Cl)cc(c2)C(F)(F)F)n1

Cc1cc(C)n(n1)-c1nc(C)cc(Nc2cc(ccc2F)C(O)=O)n1

Cc1cc(C)n(n1)-c1nc(N)cc(Nc2ccc(F)c(Cl)c2)n1

Cc1cn(cn1)-c1nc(C)cc(Nc2cc(Cl)ccc2F)n1

Cc1cn(cn1)-c1nc(C)cc(Nc2ccc(F)c(Cl)c2)n1

Cc1nc(co1)-c1nc(C)cc(Nc2cc(Cl)ccc2F)n1

Cc1nc(co1)-c1nc(C)cc(Nc2ccc(F)c(Cl)c2)n1

Cc1cc(C)n(n1)-c1cc(Nc2cccc(Cl)c2)nc(N)n1

Cc1cc(C)n(n1)-c1cc(Nc2ccc(F)c(Cl)c2)nc(N)n1

Cc1cc(C)n(n1)-c1cc(Nc2cc(Cl)ccc2F)nc(N)n1

Cc1cc(C)n(n1)-c1cc(Nc2ccc(Cl)cc2F)nc(N)n1

Cc1cc(C)n(n1)-c1cc(Nc2cc(F)ccc2Cl)nc(N)n1

Cc1cc(C)n(n1)-c1cc(Nc2cc(F)ccc2F)nc(N)n1

Cc1cc(C)n(n1)-c1cc(Nc2ccc(c(Cl)c2)C(F)(F)F)nc(N)n1

Cc1cc(C)n(n1)-c1cc(C)c(Nc2ccc(F)c(Cl)c2)nn1

CCN1c2ccccc2NC1=O

Clc1ccc2C(N=O)C(=O)Nc2c1Cl

Cc1cc(C)n(n1)-c1nc(Nc2ccc(Cl)cc2)c2ncn(C)c2n1

COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34 |r|

COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 |r|

COc1cc2CCN(C)[C@H](CCC[C@H]3N(C)CCc4cc(OC)c(OC)cc34)c2cc1OC |r|

COc1cc2CCN(C)[C@H](CCC[C@@H]3N(C)CCc4cc(OC)c(OC)cc34)c2cc1OC |r|

[H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|