Compound Name

SMILES String

CC(=O)N1[C@H](CN(Cc2ccccc2CO)c2cc(ccc12)C1=CCNCC1)C1CC1 |r,t:25|

CC(C)(C)OC(=O)N1CCN(CC1)c1cc(nnc1N)-c1ccccc1O

CCC(CC)\C=C1/CCn2c1nc(=O)c1c(Cl)cccc21

CCCOc1ccn2c(cc(-c3cccc(OC)c3)c2c1)C(C)=O

CCN1CCN(CC1)\C=C1/CCn2c1nc(=O)c1ccccc21

CCOC(=O)Nc1cc(nn2c(C)nnc12)-c1ccc(C)c(NS(C)(=O)=O)c1

CCS(=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c1ccccn1)c1ccccn1)-c1cn(C)c2c1cc[nH]c2=O

CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]ccc12

CN(C)C(=O)c1cccc(c1)-c1cn(C)c(=O)c2[nH]ccc12

CN(C)\C=C1/CCn2c1nc(=O)c1ccccc21

CN1CCCN(CC1)\C=C1/CCn2c1nc(=O)c1ccccc21

CN1CCN(CC1)\C=C1/CCn2c1nc(=O)c1c(Cl)cccc21

CN1CCN(CC1)\C=C1/CCn2c1nc(=O)c1ccccc21

CN1CC[C@@H](Nc2ncc(-c3cncc(C)c3)c3cc(C)c(=O)[nH]c23)[C@@H](C1)OCC1CCS(=O)(=O)CC1 |r|

CNC(=O)c1ccc(cn1)-c1cc2cccc(-c3nn(C4CCOCC4)c4CCN(Cc34)C(C)=O)c2cn1

COc1cc(c(OC)cc1-c1cn(C\C=C\C)c(=O)c2[nH]c(C)cc12)C(C)(C)O

COc1cc(c(OC)cc1C(=O)N1CCOCC1)-c1cn(C\C=C\C)c(=O)c2[nH]c(C)cc12

COc1cc(ccc1-c1cn(C\C=C\C)c(=O)c2[nH]ccc12)C(C)(C)O

COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)[nH]nc3C3CC3)c21 |(5.34,2.95,;5.34,1.67,;3.96,.87,;2.62,1.63,;1.3,.87,;1.3,-.64,;2.62,-1.4,;3.96,-.64,;5.34,-1.44,;5.49,-3.01,;4.53,-3.86,;7.04,-3.34,;7.84,-1.97,;6.77,-.78,;7.03,.46,;,-1.4,;-1.3,-.64,;-2.64,-1.4,;-3.92,-.64,;-3.92,.87,;-2.64,1.63,;-2.66,3.22,;-3.96,4.12,;-5.16,3.71,;-3.48,5.64,;-1.89,5.66,;-1.38,4.15,;.14,3.67,;1.21,2.62,;1.55,4.18,;-1.3,.87,)|

COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c21 |(-1.5,3.22,;-2.13,1.81,;-1.36,.48,;.18,.48,;.95,-.85,;.18,-2.19,;-1.36,-2.19,;-2.13,-.85,;-3.67,-.85,;-4.57,-2.1,;-4.18,-3.59,;-6.04,-1.62,;-6.04,-.08,;-4.57,.39,;-4.18,1.88,;1.21,-3.33,;2.62,-2.71,;4.03,-3.33,;5.27,-2.43,;6.68,-3.05,;5.11,-.9,;3.7,-.27,;3.31,1.22,;1.84,1.69,;1.52,3.2,;2.66,4.23,;4.13,3.75,;5.27,4.79,;6.74,4.31,;7.06,2.8,;5.91,1.77,;4.45,2.25,;2.46,-1.17,)|

COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(nn3C)C3CC3)c21 |(86.87,-46.33,;85.61,-45.43,;84.21,-46.07,;84.06,-47.6,;82.66,-48.24,;81.41,-47.34,;81.56,-45.82,;82.95,-45.18,;83.09,-43.65,;81.94,-42.63,;80.43,-42.97,;82.55,-41.22,;84.08,-41.36,;84.42,-42.87,;85.83,-43.48,;80.17,-48.26,;80.66,-49.73,;79.89,-51.06,;80.66,-52.39,;79.89,-53.73,;82.21,-52.4,;82.97,-51.06,;84.51,-51.06,;85.28,-52.39,;84.66,-53.8,;85.81,-54.83,;87.14,-54.06,;86.82,-52.56,;87.85,-51.41,;85.64,-56.36,;84.75,-57.61,;86.28,-57.77,;82.2,-49.71,)|

C[C@@H]1CN(CCN1C(C)=O)c1cc(nnc1N)-c1ccccc1O |r|

C[C@@H]1CN(c2ccc(Cl)cc2)c2cc(ccc2-n2c(C)nnc12)-c1ccc(N)nc1 |r|

C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN1CCN2C(CNc3nnc(cc23)-c2ccccc2O)C1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|

C\C=C\Cn1cc(-c2ccc(cc2)C(=O)N2CCOCC2)c2cc[nH]c2c1=O

Cc1[nH]c(c2CCCC(=O)c12)-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1

Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(N)cc1O |w:4.3|

Cc1cc(NC(=O)Nc2ccnc(Cl)c2)ccn1

Cc1cc(NC(=O)Nc2ccnc(Cl)c2)sn1

Cc1csc(NC(=O)Nc2ccnc(Cl)c2)n1

Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOc2ccc(CN3CCN(CC3)c3cc(nnc3N)-c3ccccc3O)cc2)c1 |r|

Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|

Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c3ccccc3-c12 |r,t:10|

Cc1scnc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN3C(CNc4nnc(cc34)-c3ccccc3O)C2)C(C)(C)C)cc1 |r|

Clc1cc(NC(=O)Nc2ccccn2)ccn1

Clc1cc(NC(=O)Nc2ccncc2)ccn1

Cn1cc(-c2cc(ccc2Oc2ccc(F)cc2F)S(C)(=O)=O)c2cc[nH]c(=O)c12

FC(F)(F)c1cc(NC(=O)Nc2ccnc(Cl)c2)ccn1

FC(F)(F)c1cc(NC(=O)Nc2ccnc(Cl)c2)sn1

FC(F)c1cc(NC(=O)Nc2ccnc(Cl)c2)sn1

Fc1cccc(Cl)c1C1NC(=O)c2c(Cl)cccc2N1

Fc1cccc(Cl)c1C1NC(=O)c2ccccc2N1

Nc1cnc(Cl)cc1NC(=O)Nc1cc(ns1)C(F)F

Nc1cnc(F)cc1NC(=O)Nc1cc(ns1)C(F)F

Nc1nnc(cc1-c1ccccc1)-c1ccccc1

Nc1nnc(cc1-c1ccccc1)-c1ccccc1O

Nc1nnc(cc1N1CCC(O)CC1)-c1ccccc1O

Nc1nnc(cc1N1CCC[C@@H](O)C1)-c1ccccc1O |r|

Nc1nnc(cc1N1CCNCC1)-c1ccccc1O

Nc1nnc2c3ccccc3[nH]c2c1-c1ccccc1

O=c1nc2\C(CCn2c2ccccc12)=C\N1CCCC1

O=c1nc2\C(CCn2c2ccccc12)=C\N1CCCCC1

OCc1cnc(Cl)cc1NC(=O)Nc1cc(ns1)C(F)F

OCc1cnc(F)cc1NC(=O)Nc1cc(ns1)C(F)F

Oc1ccccc1C(=O)C=CN1C[C@H]2C[C@@H]1CN2c1ccccn1

Oc1ccccc1C(=O)\C=C\N1CCc2c(C1)ncnc2NC1CC1

[H][C@@]12CN(c3ccccn3)[C@@]([H])(CN1\C=C\C(=O)c1ccccc1O)C2 |r|