Compound Name

SMILES String

Brc1ccccc1-c1nc2ccccc2c(=O)o1

Brc1ccccc1Nc1nc2ccccc2c(=O)o1

CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

CC(C)Nc1nc2cccc(C)c2c(=O)o1

CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=CC1C(=O)NCc1ccc(s1)C(N)=N |r,c:21|

CC(C)c1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1

CCN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1

CCN(c1nc2ccccc2c(=O)o1)c1ccccc1I

CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

CN(C)c1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1c(Cl)cccc1Cl

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C)cc1

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)c(Cl)c1

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)cc1

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(N)cc1

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(cc1)C#N

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(cc1)C(C)(C)C

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc(Cl)c1

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc2ccccc12

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1

CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1Br

CN(c1nc2ccccc2c(=O)o1)c1ccccc1I

CN(c1nc2ccccc2c(=O)s1)S(=O)(=O)c1ccccc1

CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

CNc1nc2ccccc2c(=O)o1

COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|

COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|

COc1cc2nc(Nc3ccccc3I)oc(=O)c2cc1OC

COc1cc2nc(oc(=O)c2cc1OC)-c1ccccc1I

COc1ccc(cc1)S(=O)(=O)N(C)c1nc2ccccc2c(=O)o1

COc1ccc(cc1)S(=O)(=O)N(C)c1nc2ccccc2c(=O)s1

COc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

COc1ccc2c(c1)nc(oc2=O)-c1ccccc1I

COc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1

COc1ccc2nc(oc(=O)c2c1)-c1ccccc1I

COc1ccccc1-c1nc2ccccc2c(=O)o1

CSc1ccccc1Nc1nc2ccccc2c(=O)o1

Cc1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O

Cc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

Cc1ccc2c(c1)nc(oc2=O)-c1ccccc1I

Cc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1

Cc1ccc2nc(oc(=O)c2c1)-c1ccccc1I

Cc1cccc(C)c1Nc1nc2ccccc2c(=O)o1

Cc1cccc2nc(Nc3ccccc3I)oc(=O)c12

Cc1cccc2nc(oc(=O)c12)-c1ccccc1I

Cc1ccccc1Nc1nc2ccccc2c(=O)o1

Clc1cc(Cl)c2c(c1)nc(Nc1ccccc1I)oc2=O

Clc1cc2nc(Nc3ccccc3Cl)oc(=O)c2cc1Cl

Clc1cc2nc(Nc3ccccc3I)oc(=O)c2cc1Cl

Clc1cc2nc(oc(=O)c2cc1Cl)-c1ccccc1I

Clc1ccc(Cl)c(Nc2nc3ccccc3c(=O)o2)c1

Clc1ccc2c(c1)nc(Nc1c(Cl)cccc1Cl)oc2=O

Clc1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O

Clc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

Clc1ccc2c(c1)nc(oc2=O)-c1ccccc1I

Clc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1

Clc1ccc2nc(oc(=O)c2c1)-c1ccccc1I

Clc1cccc(Cl)c1Nc1nc2ccccc2c(=O)o1

Clc1cccc2nc(Nc3ccccc3I)oc(=O)c12

Clc1cccc2nc(oc(=O)c12)-c1ccccc1I

Clc1ccccc1-c1nc2ccccc2c(=O)o1

Clc1ccccc1Nc1nc2ccccc2c(=O)o1

FC(F)(F)CNc1nc2ccccc2c(=O)o1

FC(F)(F)Oc1ccccc1Nc1nc2ccccc2c(=O)o1

FC(F)(F)c1ccc2c(c1)nc(Nc1c(Cl)cccc1Cl)oc2=O

FC(F)(F)c1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

FC(F)(F)c1ccccc1-c1nc2ccccc2c(=O)o1

Fc1cc2nc(Nc3ccccc3I)oc(=O)c2cc1F

Fc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

Fc1ccccc1-c1nc2ccccc2c(=O)o1

Fc1ccccc1Nc1nc2ccccc2c(=O)o1

Ic1ccc(Nc2nc3ccccc3c(=O)o2)cc1

Ic1ccc(cc1)-c1nc2ccccc2c(=O)o1

Ic1cccc(Nc2nc3ccccc3c(=O)o2)c1

Ic1cccc(c1)-c1nc2ccccc2c(=O)o1

Ic1ccccc1-c1nc2cc3ccccc3cc2c(=O)o1

Ic1ccccc1-c1nc2ccccc2c(=O)o1

Ic1ccccc1CCNc1nc2ccccc2c(=O)o1

Ic1ccccc1CNc1nc2ccccc2c(=O)o1

Ic1ccccc1Cc1nc2ccccc2c(=O)o1

Ic1ccccc1Nc1nc2cc(ccc2c(=O)o1)C1CCCCC1

Ic1ccccc1Nc1nc2cc3ccccc3cc2c(=O)o1

Ic1ccccc1Nc1nc2ccccc2c(=O)o1

NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:38.39,wD:11.10,(46.28,-21.08,;46.25,-22.61,;47.58,-23.4,;44.91,-23.37,;44.89,-24.91,;43.54,-25.65,;42.23,-24.87,;40.88,-25.62,;39.56,-24.83,;38.22,-25.58,;38.2,-27.12,;36.89,-24.79,;35.55,-25.54,;35.54,-27.08,;34.2,-27.85,;34.19,-29.38,;35.52,-30.16,;35.62,-31.71,;36.95,-32.47,;38.28,-31.7,;36.96,-34.01,;35.64,-34.78,;34.31,-34.02,;32.98,-34.79,;31.65,-34.04,;31.65,-32.51,;32.96,-31.72,;34.3,-32.49,;30.32,-31.75,;30.3,-30.22,;28.97,-29.47,;27.65,-30.24,;28.95,-27.93,;30.28,-27.15,;30.26,-25.61,;31.59,-24.83,;32.93,-25.59,;34.25,-24.82,;34.24,-23.28,;32.9,-22.51,;31.57,-23.3,;30.79,-24.63,;32.33,-24.63,;30.23,-22.53,;28.9,-23.31,;27.57,-22.54,;26.24,-23.32,;26.23,-24.86,;27.57,-25.63,;28.91,-24.86,;35.57,-22.49,;35.56,-20.95,;36.91,-23.25,;32.95,-27.13,;31.63,-27.92,;36.86,-29.39,;36.86,-27.86,;42.24,-23.33,;43.58,-22.57,)|

NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:36.37,wD:11.10,(23.09,-3.13,;23.07,-4.67,;24.39,-5.45,;21.73,-5.42,;21.7,-6.96,;20.35,-7.7,;19.04,-6.92,;17.69,-7.67,;16.38,-6.89,;15.03,-7.63,;15.01,-9.17,;13.71,-6.85,;12.36,-7.6,;12.35,-9.14,;11.01,-9.9,;11,-11.44,;12.33,-12.22,;12.32,-13.75,;10.99,-14.51,;10.98,-16.04,;9.67,-13.73,;8.33,-14.49,;7.02,-13.72,;5.69,-14.47,;5.67,-16,;6.99,-16.78,;8.33,-16.03,;4.33,-16.75,;5.78,-11.52,;7.12,-12.28,;5.77,-9.99,;7.09,-9.21,;7.08,-7.67,;8.4,-6.89,;9.74,-7.65,;11.07,-6.87,;11.05,-5.33,;9.71,-4.57,;8.38,-5.36,;7.6,-6.68,;9.15,-6.68,;7.04,-4.59,;5.72,-5.37,;4.38,-4.6,;3.05,-5.37,;3.05,-6.92,;4.38,-7.69,;5.72,-6.92,;12.38,-4.54,;12.37,-3,;13.72,-5.31,;9.76,-9.18,;8.44,-9.97,;13.67,-11.45,;13.68,-9.91,;19.05,-5.39,;20.39,-4.63,)|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1 |r,wU:23.34,11.20,c:32,t:27,29,(11.34,2.69,;10,3.47,;10,5,;8.67,2.69,;8.67,1.15,;7.34,.38,;6,1.15,;4.67,.38,;3.33,1.15,;2,.38,;2,-1.15,;.67,1.15,;.67,2.69,;2,3.47,;2,5,;3.33,5.78,;3.33,7.31,;2,8.08,;.67,7.31,;.67,5.78,;-.67,.38,;-2,1.15,;-2,2.69,;-3.33,.38,;-3.33,-1.15,;-2,-1.93,;-2,-3.47,;-3.33,-4.23,;-3.33,-5.78,;-2,-6.54,;-2,-8.08,;-.67,-5.78,;-.67,-4.23,;-4.67,1.15,;-6,.38,;-6.77,-.95,;-5.23,-.95,;-7.34,1.15,;-8.67,.38,;-10,1.15,;-11.34,.38,;-11.34,-1.15,;-10,-1.93,;-8.67,-1.15,;6,2.69,;7.34,3.47,)|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(CC2)C(=O)C2CC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1 |r,wU:23.35,11.20,c:33,t:28,30,(11.34,1.93,;10,2.7,;10,4.23,;8.67,1.93,;8.67,.38,;7.34,-.38,;6,.38,;4.67,-.38,;3.33,.38,;2,-.38,;2,-1.93,;.67,.38,;.67,1.93,;2,2.69,;2,4.23,;3.33,5,;3.33,6.54,;2,7.31,;.67,6.54,;.67,5,;-.67,-.38,;-2,.38,;-2,1.93,;-3.33,-.38,;-3.33,-1.93,;-2,-2.69,;-2,-4.23,;-.67,-5,;-.67,-6.54,;.67,-7.31,;2,-6.54,;3.33,-7.31,;2,-5,;.67,-4.23,;-4.67,.38,;-6,-.38,;-6.77,-1.72,;-5.23,-1.72,;-7.34,.38,;-8.67,-.38,;-10,.38,;-11.34,-.38,;-11.34,-1.93,;-10,-2.69,;-8.67,-1.93,;6,1.93,;7.34,2.69,)|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)cc1 |r|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|

NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|

NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17|

Nc1nc2ccccc2c(=O)o1

O=c1oc(NC2CCSC2)nc2ccccc12

O=c1oc(NC2NCCS2)nc2ccccc12

O=c1oc(NCc2ccsc2)nc2ccccc12

O=c1oc(Nc2ccccc2)nc2ccccc12

O=c1oc(Nc2nccs2)nc2ccccc12

O=c1oc(Nc2nnc[nH]2)nc2ccccc12

O=c1oc(Nc2nncs2)nc2ccccc12

OC(=O)c1ccccc1-c1nc2ccccc2c(=O)o1

Oc1ccccc1-c1nc2ccccc2c(=O)o1

[#6]-[#7](-c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(cc1)\[#7]=[#6](/[#7])-[#7]

[#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]

[O-][N+](=O)c1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O

[O-][N+](=O)c1ccc2c(c1)nc(Nc1ccccc1I)oc2=O

[O-][N+](=O)c1ccc2c(c1)nc(oc2=O)-c1ccccc1I

[O-][N+](=O)c1ccccc1-c1nc2ccccc2c(=O)o1