Compound Name

SMILES String

C(Oc1cccnc1)C1CCN1

CC(=O)OCC[N+](C)(C)C

CC(CCOC(=O)N(C)C)N(C)C

CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6OC)C(O)(C(OC)C23)C14 |TLB:1:2:28:44.42,1:2:23.24.25:47,4:47:48:36.29.35,23:4:28:44.42,25:28:2.3.4:44.42,38:36:47.44:48,37:36:47.44:48,45:44:2.3.4:28,43:42:2.3.4:28,THB:2:48:47.44:36.29.35,42:48:23.24.25:47,36:42:2.3.4:28,30:29:47.44:48,29:28:2.3.4:44.42,33:32:36.38.39:30.29,45:44:48:36.29.35,26:25:47:2.3.48,5:4:28:44.42,(5.58,4.18,;4.03,3.67,;2.52,2.79,;2.59,.56,;1.98,-.55,;1.93,-2.19,;2.56,-3.67,;4.07,-4.23,;5.58,-3.65,;4.27,-5.76,;3.07,-6.74,;3.32,-8.26,;4.76,-8.8,;5.95,-7.83,;5.71,-6.31,;6.9,-5.33,;8.39,-5.72,;9.3,-7.02,;9.22,-4.43,;8.24,-3.24,;8.64,-1.75,;6.81,-3.79,;5.89,-2.31,;3.31,.22,;3.31,1.76,;1.98,2.53,;2.34,4.26,;2.78,5.82,;.65,1.76,;-.46,2.76,;-.27,4.29,;-1.66,4.95,;-2.72,3.83,;-4.4,3.79,;-6.02,3.54,;-1.98,2.48,;-2.7,1.12,;-3.96,.07,;-4.18,1.83,;-4.04,4.66,;-5.38,5.7,;-5.73,7.25,;-2.08,-.3,;-2.98,-1.63,;-.59,-.69,;-1.08,-2.25,;-1.69,-3.73,;.65,.22,;.65,2.85,)|

CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c1ccccc1

CN1C2CCC1C(C2)c1cncc(c1)-c1ccc(F)nc1 |TLB:8:6:3.4:1|

CN1CCCC1c1cccnc1

CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1 |r|

CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1 |r|

CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1 |r|

CN1CCC[C@H]1COc1cnc(Cl)c(c1)-c1ccnc(F)c1 |r|

CN1CCC[C@H]1c1cccnc1 |r|

CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1cccc(F)n1 |r,TLB:8:6:3.4:1|

CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1cccnc1F |r,TLB:8:6:3.4:1|

CN1[C@@H]2CC[C@@H]1[C@H](C2)c1cncc(c1)-c1ccnc(F)c1 |r,TLB:8:6:3.4:1|

CNC(C)Cc1ccc2OCOc2c1

CNC1(C)C2CCC(C2)C1(C)C |TLB:3:2:8:5.6,THB:1:2:8:5.6|

COC(=O)Nc1ccc(Cl)c(Cl)c1

COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|

CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1 |t:4,11|

CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1 |t:4,11|

COc1cc2CC[N+](C)(C)C3Cc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4

CSCCC(N)C(O)=O

C[N+](C)(C)CCO

C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C

C[N+](C)(C)CCOC(N)=O

C[N+]1(C)CCN(CC1)c1ccccc1

Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1 |r|

Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|

Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1 |r|

Fc1ncccc1OC[C@@H]1CCN1

Fc1ncccc1OC[C@@H]1CCN1 |r|

Ic1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10|

Ic1cncc(OC[C@@H]2CCN2)c1

NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1

NC(CCS)C(O)=O

NC(CS(O)(=O)=O)C(O)=O

NC(CS(O)=O)C(O)=O

NC(CS)C(O)=O

NC(CSSCC(N)C(O)=O)C(O)=O

N[C@@H](CCS(O)(=O)=O)C(O)=O |r|

N[C@@H](CCS(O)=O)C(O)=O |r|

N[C@@H]1CCSC1=O |r|

N[C@H](CCS(O)(=O)=O)C(O)=O |r|

N[C@H](CCS(O)=O)C(O)=O |r|

N[C@H]1CCSC1=O |r|

O=c1cccc2C3CNCC(C3)Cn12 |THB:4:5:11:9.8.7|