452 SMILES Strings for Ceramide glucosyltransferase
Compound Name
SMILES String
CC(C)(C#N)c1ccc(cc1)N1Cc2c(ccnc2-c2ccc(F)cc2OCC(F)(F)F)C1=O
CC(C)(C)NC(=O)c1cn2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2n1
CC(C)(C)NCc1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
CC(C)(CNC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1)C#N
CC(C)(CO)NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
CC(C)(CO)NC(=O)c1cn2cc(cc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F
CC(C)(CO)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
CC(C)(NC(=O)c1cn2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F
CC(C)(NC(=O)c1cn2cc(cc(-c3ccccc3OCC(F)(F)F)c2n1)C#N)C(F)(F)F
CC(C)(NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F
CC(C)(NC(=O)c1nc2c(cccn2c1F)-c1ccccc1OCC(F)(F)F)C(F)(F)F
CC(C)(O)C(C1CC1)N1Cc2cc(F)cc(\C=C\c3ccc(F)cc3F)c2C1=O
CC(C)(O)C(C1CC1)N1Cc2cc(F)cc(c2C1=O)-c1ccccc1OCC(F)(F)F
CC(C)(O)C(C1CC1)N1Cc2ccc(F)c(c2C1=O)-c1ccccc1OCC(F)(F)F |(2.99,-.96,;3.76,-2.29,;5.3,-2.29,;4.53,-3.63,;2.99,-3.63,;3.76,-4.96,;3.76,-6.5,;5.1,-5.73,;1.45,-3.63,;.55,-4.87,;-.92,-4.4,;-2.25,-5.17,;-3.58,-4.4,;-3.58,-2.85,;-4.92,-2.08,;-2.25,-2.08,;-.92,-2.85,;.55,-2.38,;1.02,-.91,;-2.25,-.54,;-.92,.23,;-.92,1.77,;-2.25,2.54,;-3.58,1.77,;-3.58,.23,;-4.92,-.54,;-6.25,.23,;-7.58,-.54,;-8.92,.23,;-7.58,-2.08,;-6.25,-1.31,)|
CC(C)(O)C1(C)CN=C(O1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:7|
CC(C)(O)C1(C)COC(=N1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:8|
CC(C)(O)C1CN=C(O1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:6|
CC(C)(O)C1COC(=N1)c1cn2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:7|
CC(C)(O)COc1ccc(cc1)N1Cc2c(ccnc2-c2ccc(F)cc2OCC(F)(F)F)C1=O
CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1ccc(cc1)-c1nnco1 |r|
CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1ccc(cc1)-n1nccn1 |r|
CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1cccc(OCC(F)(F)F)c1 |r|
CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1cccc2OC(F)(F)Oc12 |r|
CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1ccccc1OCC(F)(F)F |r|
CC(C)(O)c1ccc(NC(=O)c2cccc(c2)-c2ccccc2OCC(F)(F)F)cc1
CC(C)(O)c1ccc(NC(=O)c2cccc(c2F)-c2ccccc2OCC(F)(F)F)cc1
CC(C)(O)c1ccc(NC(=O)c2cccc(n2)-c2ccccc2OCC(F)(F)F)cc1
CC(C)(O)c1ccc(NC(=O)c2cccn(-c3ccccc3OCC(F)(F)F)c2=O)cc1
CC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccc(F)cc3OCC(F)(F)F)c2=O)cc1
CC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccccc3OCC(F)(F)F)c2=O)cc1
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)(F)F)C2(C)COC2)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)F)C(C)(C)F)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)F)C(C)(C)O)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)F)C(F)F)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)F)C2(C)COC2)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)F)C2CCCCC2)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)F)C2CCCOC2)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(cc(nc2-c2ccccc2OCC(F)F)C2CCOCC2)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(ccnc2-c2ccc(F)cc2OCC(F)(F)F)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(ccnc2-c2ccccc2OCC(F)(F)F)C1=O
CC(C)(O)c1ccc(cc1)N1Cc2c(ccnc2-c2ccccc2OCC(F)F)C1=O
CC(C)(O)c1cn2cc(Cl)cc(-c3ccc(F)cc3OCC(F)(F)F)c2n1
CC(C)(O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
CC(C)Oc1ccc(cc1-c1cc(Cl)cc2cc(oc12)C(=O)N[C@@H]1C[C@H](O)C1)C#N |r,wU:23.25,25.28,(8.32,-.82,;6.98,-1.59,;6.98,-3.13,;5.65,-.82,;4.32,-1.59,;4.32,-3.13,;2.98,-3.9,;1.65,-3.13,;1.64,-1.6,;2.98,-.82,;2.98,.72,;4.31,1.49,;4.31,3.03,;5.64,3.8,;2.98,3.79,;1.65,3.03,;.18,3.5,;-.73,2.25,;.18,1,;1.65,1.48,;-2.27,2.25,;-3.04,.92,;-3.04,3.59,;-4.58,3.59,;-5.67,4.67,;-6.78,3.57,;-8.32,3.57,;-5.69,2.48,;.32,-3.9,;-1.01,-4.67,)|
CC(C)Oc1ccc(cc1-c1cc(F)cc2cc(oc12)C(=O)NC(C)(C)CO)C#N
CC(C)Oc1ccc(cc1-c1cc(F)cc2cc(oc12)C(=O)N[C@@H]1C[C@H](O)C1)C#N |r,wU:23.25,25.28,(8.3,-.83,;6.97,-1.6,;6.97,-3.14,;5.64,-.83,;4.3,-1.6,;4.3,-3.14,;2.97,-3.91,;1.63,-3.14,;1.63,-1.6,;2.97,-.83,;2.97,.71,;4.3,1.48,;4.3,3.02,;5.64,3.79,;2.97,3.79,;1.63,3.02,;.17,3.5,;-.74,2.25,;.17,1.01,;1.63,1.48,;-2.28,2.25,;-3.05,.92,;-3.05,3.59,;-4.59,3.59,;-5.67,4.68,;-6.76,3.59,;-8.3,3.59,;-5.67,2.5,;.3,-3.91,;-1.03,-4.68,)|
CC(CO)(NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F
CC(CO)C12CC(C1)(C2)NC(=O)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
CC(O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
CC(O)c1cn2cc(cc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F
CC1(C)CN=C(O1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:4|
CC1(C)Cc2cc(ccc2C(=N1)C(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)-c1ccc(F)cc1 |r,c:11|
CC1(C)OCC1NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
CC1(C)ON=C(C(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(OC3CC3)c(Cl)c2)c2ccc(cc12)-c1ccc(F)cc1 |r,t:4|
CC1(CCCOC1)NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
CC1(CCOC1)NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
CC1(CO)CN=C(O1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:5|
CC1(CO)COC(=N1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:6|
CC1(O)CCC(CC1)NC(=O)c1cn2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2n1 |(-8.86,2.29,;-8.09,.96,;-9.18,-.13,;-7.32,2.29,;-5.78,2.29,;-5.01,.96,;-5.78,-.37,;-7.32,-.37,;-3.47,.96,;-2.72,2.31,;-3.51,3.63,;-1.18,2.31,;-.28,3.56,;1.19,3.08,;2.52,3.85,;3.86,3.08,;5.2,3.84,;3.86,1.54,;2.52,.77,;2.51,-.77,;1.18,-1.54,;1.18,-3.08,;2.51,-3.85,;3.85,-3.08,;3.85,-1.54,;5.18,-.77,;6.51,-1.54,;7.84,-.75,;9.16,.04,;9.18,-1.5,;7.84,.79,;1.19,1.54,;-.28,1.06,)|
CC1=NNC(O1)c1cccc(c1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r,t:1|
CC1ON=C(C(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(OC3CC3)c(Cl)c2)c2ccc(cc12)-c1ccc(F)cc1 |r,t:3|
CCC1COC(=N1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:5|
CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1 |r|
CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1 |r|
CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc(O)cc1
CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc2OCCOc2c1
CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCN1CC=C[C@@H](O)[C@@H]1CO |r,c:6|
CCCCN1CC=C[C@@H](O)[C@H]1CO |r,c:6|
CCCCN1CC=C[C@H](O)[C@@H]1CO |r,c:6|
CCCCN1CC=C[C@H](O)[C@H]1CO |r,c:6|
CCCCN1CCC[C@@H](O)[C@@H]1CO |r|
CCCCN1CCC[C@@H](O)[C@H]1CO |r|
CCCCN1CCC[C@H](O)[C@@H]1CO |r|
CCCCN1CCC[C@H](O)[C@H]1CO |r|
CCCCN1CC[C@@H](O)[C@@H](O)[C@@H]1CO |r|
CCCCN1CC[C@@H](O)[C@@H](O)[C@H]1CO |r|
CCCCN1CC[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCN1CC[C@H](O)[C@@H](O)[C@@H]1CO |r|
CCCCN1CC[C@H](O)[C@@H](O)[C@H]1CO |r|
CCCCN1CC[C@H](O)[C@H](O)[C@@H]1CO |r|
CCCCN1CC[C@H](O)[C@H](O)[C@H]1CO |r|
CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO |r|
CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
CCCCN1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO |r|
CCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
CCCCOc1ccccc1-c1cccc2cc(oc12)C(=O)NC(C)(C)CO
CCCCOc1ccccc1-c1cccc2cc(oc12)C(=O)NC1CN2CCC1CC2 |THB:22:23:26.27:30.29,(9.53,-1.89,;8.2,-2.66,;6.86,-1.89,;5.53,-2.66,;4.2,-1.89,;2.86,-2.66,;2.86,-4.2,;1.53,-4.97,;.2,-4.21,;.19,-2.67,;1.53,-1.89,;1.53,-.35,;2.85,.42,;2.85,1.96,;1.52,2.72,;.19,1.95,;-1.28,2.43,;-2.19,1.18,;-1.28,-.07,;.19,.41,;-3.73,1.18,;-4.5,-.15,;-4.53,2.55,;-6.07,2.55,;-6.95,1.64,;-8.12,2.54,;-9.53,2.31,;-8.74,3.49,;-7.12,3.57,;-6.49,4.97,;-7.68,4.18,)|
CCCOc1ccccc1-c1cccc2cc(oc12)C(=O)NC1CCNCC1(F)F
CCCOc1ccccc1-c1cccc2cc(oc12)C(=O)NC1CN2CCC1CC2 |(8.65,-2.18,;7.32,-1.41,;5.99,-2.18,;4.65,-1.41,;3.32,-2.18,;3.32,-3.71,;1.98,-4.48,;.66,-3.72,;.65,-2.18,;1.99,-1.4,;1.99,.14,;3.31,.9,;3.31,2.44,;1.98,3.21,;.65,2.44,;-.82,2.92,;-1.73,1.67,;-.82,.42,;.65,.9,;-3.27,1.67,;-4.04,.34,;-4.04,3,;-5.58,3,;-6.26,4.38,;-7.8,4.48,;-8.65,3.2,;-7.97,1.82,;-6.43,1.72,;-7.27,2.55,;-6.77,3.55,)|
CCCOc1ccccc1-c1cccc2cc(oc12)C(=O)NC1CNCCC1(F)F
CCCOc1ccccc1-c1cccc2cc(oc12)C(=O)Nc1cccnc1
CCOc1ccc(F)cc1-c1cccc2cc(oc12)C(=O)N[C@@H]1CC[C@H](O)C1 |r|
CN(C)C(=O)c1cc2C(=O)N(Cc2c(n1)-c1ccccc1OCC(F)F)c1ccc(cc1)C(C)(C)O
CN(C)C(=O)c1ccc(cc1)N1Cc2c(ccnc2-c2ccc(F)cc2OCC(F)(F)F)C1=O
CN(C)C1CN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN(C)[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN(C)c1cccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)c1 |r|
CN(CCN1CCCC1)C(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
CN([C@H](CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1 |r,t:26|
CN([C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C(=O)C1=NCCc2cc(ccc12)-c1ccc(F)cc1 |r,t:27|
CN([C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1 |r,t:27|
CN([C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(F)c1)C(=O)C1=NOCc2cc(ccc12)-c1ccc(Cl)s1 |r,t:27|
CN([C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(F)c1)C(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1 |r,t:27|
CN1CC2(C1)CN(CCO2)C(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
CN1CC2(C1)CN=C(O2)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:7|
CN1CCN(CC1(C)C)C(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
CN1CCN(CC1)C(=O)[C@@H](COCC(C)(C)C)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](COCC1(C)CC1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccc2OCCOc2c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc(Br)cnc1Oc1ccc(Cl)cc1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc(F)cnc1Oc1ccc(Cl)cc1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc(F)cnc1Oc1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1ccc(C)nc1Oc1ccc(Cl)cc1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1c(Cl)cccc1Cl |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(C)c(C)c1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(C)cc1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1C |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(F)cc1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(F)cc1F |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccccc1 |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccnc(Cl)c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1ccncc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](COCc1cnc(C)o1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN1CCN(CC1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@H](COCc1ccccc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1 |r|
CN1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
CN1Cc2cc(ccc2C1=O)-c1cc(F)cc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
CN[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
CN[C@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
COCC(C)(C)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
COCC1(CC1)NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
COCCOc1ccccc1-c1cccc2cc(oc12)C(=O)Nc1cccnc1
COc1cc(-c2ccccc2OCC(F)(F)F)c2nc(cn2c1)C(=O)NC(C)(C)C(F)(F)F
COc1cc(-c2ccccc2OCC(F)(F)F)c2oc(cc2c1)C(=O)NC1CCC(CO)CC1 |(7.14,2.52,;5.8,3.29,;4.47,2.52,;4.47,.98,;3.14,.21,;3.14,-1.33,;1.8,-2.1,;1.8,-3.64,;3.14,-4.41,;4.47,-3.64,;4.47,-2.1,;5.8,-1.33,;7.14,-2.1,;8.47,-1.33,;9.81,-2.1,;9.81,-.56,;8.47,.21,;1.8,.98,;.34,.5,;-.57,1.75,;.34,2.99,;1.8,2.52,;3.14,3.29,;-2.11,1.75,;-2.88,.41,;-2.88,3.08,;-4.42,3.08,;-5.19,1.75,;-6.73,1.75,;-7.5,3.08,;-9.04,3.08,;-9.81,4.41,;-6.73,4.41,;-5.19,4.41,)|
COc1cc(Cl)cc(c1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
COc1cc(F)ccc1-c1nccc2C(=O)N(Cc12)c1ccc(F)cc1
COc1cc(cc(c1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12)C#N |r|
COc1cc(ccc1F)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1 |r|
COc1ccc(Cl)cc1-c1cc(F)cc2cc(oc12)C(=O)N[C@@H]1C[C@H](CO)C1 |r,wU:22.24,24.27,(8.02,-2.1,;6.69,-1.33,;5.35,-2.1,;5.35,-3.64,;4.02,-4.41,;2.69,-3.64,;1.35,-4.41,;2.69,-2.1,;4.02,-1.33,;4.02,.21,;5.35,.98,;5.35,2.52,;6.69,3.29,;4.02,3.29,;2.69,2.52,;1.22,2.99,;.32,1.75,;1.22,.5,;2.69,.98,;-1.22,1.75,;-1.99,.41,;-1.99,3.08,;-3.53,3.08,;-4.62,4.17,;-5.71,3.08,;-7.25,3.08,;-8.02,4.41,;-4.62,1.99,)|
COc1ccc(Cl)cc1-c1cccn2cc(nc12)C(=O)NC12CCC(O)(CC1)C2
COc1ccc(F)c(F)c1-c1cccc2cc(oc12)C(=O)N[C@@H]1CC[C@H](O)C1 |r,wU:22.24,25.28,(-7.63,-1.54,;-6.3,-.77,;-4.96,-1.54,;-4.96,-3.08,;-3.63,-3.85,;-2.29,-3.08,;-.96,-3.85,;-2.29,-1.54,;-.96,-.77,;-3.63,-.77,;-3.63,.77,;-4.96,1.54,;-4.96,3.08,;-3.63,3.85,;-2.29,3.08,;-.83,3.56,;.08,2.31,;-.83,1.06,;-2.29,1.54,;1.62,2.31,;2.39,3.64,;2.39,.98,;3.93,.98,;4.83,-.27,;6.3,.21,;6.3,1.75,;7.63,2.52,;4.83,2.22,)|
COc1ccc(cc1)-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 |r|
COc1ccc(cc1)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)CC1CCCc2ccccc12 |r|
COc1ccc(cc1)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)CC1CCc2ccccc2C1 |r|
COc1ccc(cc1)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1 |r|
COc1ccc(cc1-c1cc(Cl)cc2cc(oc12)C(=O)N[C@@H]1CC[C@H](O)C1)C#N |r|
COc1ccc(cc1-c1cccc2cc(oc12)C(=O)NC12CCC(O)(CC1)C2)C#N
COc1ccc(cc1-c1cccc2cc(oc12)C(=O)N[C@@H]1CC[C@H](O)C1)C#N
COc1ccc(cc1F)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1 |r|
COc1ccc(cc1OC)-c1cccc2CN(C(C3CC3)C(C)(C)O)C(=O)c12
COc1cccc(c1)-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 |r|
COc1cccc(c1)-c1nccc2C(=O)N(Cc12)c1ccccc1
COc1cccc(c1)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1 |r|
COc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 |r|
COc1ccccc1-c1ccc2C(=O)N(Cc2c1)c1ccccc1
COc1ccccc1-c1cccc2C(=O)N(Cc12)c1ccccc1
COc1ccccc1-c1ccnc2C(=O)N(Cc12)c1ccccc1
COc1ccccc1-c1cncc2C(=O)N(Cc12)c1ccccc1
COc1ccccc1-c1nccc2C(=O)N(Cc12)C1CCCCC1
COc1ccccc1-c1nccc2C(=O)N(Cc12)c1ccc(C)cc1
COc1ccccc1-c1nccc2C(=O)N(Cc12)c1ccc(F)cc1
COc1ccccc1-c1nccc2C(=O)N(Cc12)c1cccc(C)c1
COc1ccccc1-c1nccc2C(=O)N(Cc12)c1ccccc1
COc1ccccc1-c1nccc2C(=O)N(Cc12)c1ccccc1C
COc1ccccc1-n1ncc2C(=O)N(Cc12)c1ccccc1
COc1ccccc1[C@@H](O)[C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1 |r|
COc1ncc(Cl)cc1-c1cccc2cc(oc12)C(=O)NC12CCC(O)(CC1)C2
COc1ncc(cc1-c1cccc2cc(oc12)C(=O)NC12CCC(O)(CC1)C2)C#N
CS(=O)(=O)c1ccc(cc1)N1Cc2c(ccnc2-c2ccc(F)cc2OCC(F)(F)F)C1=O
C[C@@H](NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F |r|
C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(cc1)-c1ccccc1 |r|
C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(cc1)-c1ccccc1 |r|
C[C@@H]1CN(CCN1)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
C[C@@]1(CC[C@H](O)CC1)NC(=O)c1cc2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2o1 |r,wU:1.0,4.4,wD:1.8,(-4.03,4.41,;-4.8,3.08,;-5.57,4.41,;-7.11,4.41,;-7.88,3.08,;-9.42,3.08,;-7.11,1.75,;-5.57,1.75,;-3.26,3.08,;-2.49,1.75,;-3.26,.41,;-.95,1.75,;-.05,2.99,;1.42,2.52,;2.75,3.29,;4.09,2.52,;5.42,3.29,;4.09,.98,;2.75,.21,;2.75,-1.33,;1.42,-2.1,;1.42,-3.64,;2.75,-4.41,;4.09,-3.64,;4.09,-2.1,;5.42,-1.33,;6.75,-2.1,;8.09,-1.33,;9.42,-2.1,;9.42,-.56,;8.09,.21,;1.42,.98,;-.05,.5,)|
C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(cc1)-c1ccccc1 |r|
C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccc(cc1)-c1ccccc1 |r|
C[C@H]1CN(CCN1)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Cc1cc(-c2ccccc2OCC(F)(F)F)c2oc(cc2c1)C(=O)CC1CC[C@H](CO)CC1 |r,wU:28.31,(.21,5.54,;.21,4,;1.54,3.23,;1.54,1.69,;2.88,.92,;2.88,-.62,;4.21,-1.39,;5.54,-.62,;5.54,.92,;4.21,1.69,;4.21,3.23,;5.46,4.13,;5.29,5.66,;3.89,6.29,;6.54,6.57,;6.7,5.04,;.21,.92,;-.11,-.59,;-1.64,-.75,;-2.27,.66,;-1.13,1.69,;-1.13,3.23,;-2.41,-2.08,;-1.64,-3.42,;-3.95,-2.08,;-4.72,-3.42,;-6.26,-3.42,;-7.03,-4.75,;-6.26,-6.08,;-7.03,-7.42,;-8.57,-7.42,;-4.72,-6.08,;-3.95,-4.75,)|
Cc1cc(cc(C)n1)-c1cccc2CN(C(C3CC3)C(C)(C)O)C(=O)c12
Cc1cc2C(=O)N(Cc2c(n1)-c1ccccc1OCC(F)(F)F)c1ccc(cc1)C(C)(C)O
Cc1cc2C(=O)N(Cc2c(n1)-c1ccccc1OCC(F)F)c1ccc(cc1)C(C)(C)O
Cc1ccc(cc1)-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 |r|
Cc1ccc(nn1)-c1ccc(cc1)-c1cccc2CN(C(C3CC3)C(C)(C)O)C(=O)c12
Cc1cccc(c1)-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 |r|
Cc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 |r|
Cc1ccncc1NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
Cc1n[nH]c2cc(F)c(cc12)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Cc1nn(C)c(C)c1-c1cccc2cc(oc12)C(=O)NC1CN2CCC1CC2 |(6.68,-.96,;5.2,-1.36,;4.72,-2.83,;3.18,-2.83,;2.41,-4.16,;2.7,-1.36,;1.22,-.96,;3.95,-.46,;3.95,1.08,;5.28,1.85,;5.28,3.39,;3.95,4.16,;2.62,3.39,;1.15,3.87,;.25,2.62,;1.15,1.38,;2.62,1.85,;-1.29,2.62,;-2.06,3.96,;-2.06,1.29,;-3.6,1.29,;-4.37,2.62,;-5.91,2.62,;-6.68,1.29,;-5.91,-.05,;-4.37,-.05,;-4.59,1.26,;-5.59,1.26,)|
Cc1nn(C)c(C)c1-c1cccc2cc(oc12)C(=O)Nc1ccc2cnccc2n1 |(-7.84,-.96,;-6.35,-1.36,;-5.87,-2.83,;-4.33,-2.83,;-3.56,-4.16,;-3.86,-1.36,;-2.37,-.96,;-5.1,-.46,;-5.1,1.08,;-6.44,1.85,;-6.44,3.39,;-5.1,4.16,;-3.77,3.39,;-2.31,3.87,;-1.4,2.62,;-2.31,1.38,;-3.77,1.85,;.14,2.62,;.91,3.96,;.91,1.29,;2.45,1.29,;3.22,2.62,;4.76,2.62,;5.53,1.29,;7.07,1.29,;7.84,-.05,;7.07,-1.38,;5.53,-1.38,;4.76,-.05,;3.22,-.05,)|
Cc1nn(C)c(C)c1-c1cccc2cc(oc12)C(=O)Nc1cccc(C)n1 |(-6.68,-.96,;-5.2,-1.36,;-4.72,-2.83,;-3.18,-2.83,;-2.41,-4.16,;-2.7,-1.36,;-1.22,-.96,;-3.95,-.46,;-3.95,1.08,;-5.28,1.85,;-5.28,3.39,;-3.95,4.16,;-2.62,3.39,;-1.15,3.87,;-.25,2.62,;-1.15,1.38,;-2.62,1.85,;1.29,2.62,;2.06,3.96,;2.06,1.29,;3.6,1.29,;4.37,2.62,;5.91,2.62,;6.68,1.29,;5.91,-.05,;6.68,-1.38,;4.37,-.05,)|
Cc1nnc(o1)-c1ccc(cc1)-c1c2C(=O)N(Cc2ccc1F)C(C1CC1)C(C)(C)O
Cc1nnc(o1)-c1ccc(cc1)-c1cc(F)cc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Cc1nnc(o1)-c1ccc(cc1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Cc1nnc(o1)-c1ccc(cc1F)-c1c2C(=O)N(Cc2ccc1F)C(C1CC1)C(C)(C)O
Cc1nnc(o1)-c1ccc(cc1F)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Clc1ccc(C[C@H](NC(=O)C2(CC2)c2ccc(Cl)cc2Cl)C(=O)N2CCNCC2)c(Cl)c1 |r|
Cn1c2ccc(cc2n(C)c1=O)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Cn1cc(cn1)-c1ccc(cc1)-c1cc(F)cc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Cn1cc(cn1)-c1ccc(cc1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Cn1ncc2c3CON=C(C(=O)N[C@H](CN4CCCC4)[C@H](O)c4ccc(OC5CC5)c(Cl)c4)c3ccc12 |r,t:8|
Cn1ncc2cc(ccc12)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12 |r|
Cn1ncc2ccc3C(=NOCc3c12)C(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1 |r,c:8|
Cn1ncc2ccc3C(=NOCc3c12)C(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(F)c1 |r,c:8|
FC(F)(F)COc1ccccc1-c1cc(Cl)cn2cc(nc12)C(=O)N[C@H]1CCOC1 |r|
FC(F)(F)COc1ccccc1-c1cc(cn2cc(nc12)C(=O)N1CCOC2(COC2)C1)C(F)(F)F
FC(F)(F)COc1ccccc1-c1cc(cn2cc(nc12)C(=O)N[C@H]1CCCOC1)C(F)(F)F |r|
FC(F)(F)COc1ccccc1-c1cc(cn2cc(nc12)C(=O)Nc1cccnc1)C(F)(F)F
FC(F)(F)COc1ccccc1-c1cccc2cc(oc12)C(=O)NC1CNCCC1(F)F
FC(F)(F)COc1ccccc1-c1cccc2cc(oc12)C(=O)Nc1ccc2cnccc2n1
FC(F)(F)COc1ccccc1-c1cccc2cc(oc12)C(=O)Nc1cccnc1
FC(F)(F)COc1ccccc1-c1cccc2nc(oc12)C(=O)N[C@H]1CNCCC1(F)F
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)N1CCOC2(CCOC2)C1
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)N1CCn2ccnc2C1
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)N1Cc2cccnc2C1
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)NC(c1cccnc1)C(F)(F)F
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)NC1CCCOC1
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)NC1CNCCC1(F)F
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)NCc1ccccn1
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)N[C@@]1(CCOC1)C#N |r|
FC(F)(F)COc1ccccc1-c1cccn2cc(nc12)C(=O)Nc1ccncc1C#N
FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CN3CCC2CC3)c(Cl)c1 |r,wD:18.18,31.32,(8.76,-41.16,;8.77,-39.62,;10.11,-38.85,;10.1,-40.39,;7.44,-38.85,;6.1,-39.61,;4.77,-38.83,;4.79,-37.3,;3.46,-36.52,;3.47,-34.98,;4.8,-34.21,;4.8,-32.67,;3.46,-31.9,;2.13,-32.67,;2.14,-34.2,;.8,-34.97,;.8,-36.51,;-.53,-34.2,;-1.86,-34.96,;-1.87,-36.5,;-3.2,-37.27,;-3.2,-38.81,;-1.87,-39.59,;-1.87,-41.13,;-.54,-41.91,;.8,-41.14,;.79,-39.59,;-.54,-38.83,;-3.2,-34.19,;-3.19,-32.65,;-4.53,-34.96,;-5.86,-34.19,;-7.2,-34.96,;-8.53,-34.18,;-8.53,-32.64,;-7.19,-31.88,;-5.86,-32.65,;-7.4,-32.68,;-7,-34.18,;6.11,-36.53,;6.11,-34.99,;7.44,-37.3,)|
FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CN3CCC2CC3)c(Cl)c1 |r,wU:31.32,wD:18.18,(32.59,-40.93,;32.59,-39.39,;33.93,-38.62,;33.92,-40.16,;31.26,-38.61,;29.92,-39.38,;28.59,-38.6,;28.61,-37.06,;27.28,-36.29,;27.29,-34.75,;28.62,-33.98,;28.63,-32.44,;27.29,-31.67,;25.96,-32.44,;25.96,-33.97,;24.63,-34.74,;24.62,-36.28,;23.3,-33.96,;21.96,-34.73,;21.96,-36.27,;20.62,-37.04,;20.62,-38.58,;21.96,-39.36,;21.95,-40.9,;23.28,-41.67,;24.62,-40.9,;24.62,-39.36,;23.28,-38.59,;20.63,-33.96,;20.63,-32.42,;19.29,-34.73,;17.96,-33.95,;16.62,-34.73,;15.29,-33.95,;15.3,-32.41,;16.64,-31.64,;17.96,-32.42,;16.42,-32.45,;16.82,-33.94,;29.94,-36.29,;29.93,-34.75,;31.26,-37.06,)|
FCC12CC(C1)CN2C(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |(-8.34,1.84,;-6.82,2.08,;-5.85,.88,;-6.25,-.61,;-4.96,-1.45,;-4.76,-.09,;-3.76,-.48,;-4.31,.96,;-3.56,2.31,;-4.35,3.63,;-2.02,2.31,;-1.12,3.56,;.35,3.08,;1.68,3.85,;3.02,3.08,;3.02,1.54,;1.68,.77,;1.67,-.77,;.34,-1.54,;.34,-3.08,;1.67,-3.85,;3.01,-3.08,;3.01,-1.54,;4.34,-.77,;5.68,-1.54,;7,-.75,;8.32,.04,;8.34,-1.5,;7,.79,;.35,1.54,;-1.12,1.06,)|
FCCOc1ccccc1-c1cc(Cl)cc2cc(oc12)C(=O)NC1CN2CCC1CC2 |(8.66,-2.1,;7.32,-1.33,;5.99,-2.1,;4.66,-1.33,;3.32,-2.1,;3.32,-3.64,;1.99,-4.41,;.66,-3.65,;.65,-2.11,;1.99,-1.33,;1.99,.21,;3.31,.98,;3.31,2.52,;4.65,3.29,;1.99,3.28,;.65,2.51,;-.82,2.99,;-1.73,1.74,;-.82,.49,;.65,.97,;-3.27,1.74,;-4.04,.41,;-4.04,3.08,;-5.58,3.08,;-6.35,1.74,;-7.89,1.74,;-8.66,3.08,;-7.89,4.41,;-6.35,4.41,;-6.57,3.25,;-7.68,3.12,)|
F[C@@H]1CCNC[C@H]1NC(=O)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1 |r|
F[C@@H]1CCNC[C@H]1NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |r|
F[C@H]1CCNC[C@@H]1NC(=O)c1cc2cccc(-c3ccccc3OC(F)(F)F)c2o1 |r|
F[C@H]1COC[C@@H]1NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |r|
F[C@H]1COC[C@H]1NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |r|
Fc1cc(-c2ccccc2OCC(F)(F)F)c2nc(cn2c1)C(=O)NC1CCCC1
Fc1cc(-c2ccccc2OCC(F)(F)F)c2nc(cn2c1)C(=O)Nc1cccnc1
Fc1ccc(cc1)N1Cc2c(ccnc2-c2ccc(F)cc2OC(F)(F)F)C1=O
Fc1ccncc1NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
NC(CNC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F
NC1CCCC(C1)NC(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
NC1CCN(CC1)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r,TLB:9:8:1.2.7:5.4|
NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(OC(F)(F)F)cc1 |r,TLB:9:8:1.2.7:5.4|
NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r,TLB:9:8:1.2.7:5.4|
NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(OC(F)(F)F)cc1 |r,TLB:9:8:1.2.7:5.4|
NCC1CN=C(O1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |c:4|
NCc1cn2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2n1
O=C1N(Cc2c1ccnc2-c1ccccc1)c1ccccc1
OC(C1CC1)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
OC(C1CCOCC1)c1cn2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2n1
OC12CCC(CC1)(C2)NC(=O)c1cc2cccc(-c3cc(Cl)cnc3OC(F)F)c2o1
OC12CCC(CC1)(C2)NC(=O)c1cc2cccc(-c3cc(ccc3OC(F)F)C#N)c2o1
OC12CCC(CC1)(C2)NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1
OC1CCC(NC(=O)c2cc3cccc(-c4ccccc4OCC(F)(F)F)c3o2)C(F)C1
OC1CCN(CC1)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
OCC1(CCCC1)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
OCC12CC(C1)(C2)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
OCC12CCC(CC1)(CC2)NC(=O)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
OCC12CCC(CC1)(CC2)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1
OCC1[C@@H]2CN(C[C@@H]12)C(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |r|
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |r|
OC[C@@H]1NCC=C[C@@H]1O |r,c:5|
OC[C@@H]1NCC=C[C@H]1O |r,c:5|
OC[C@@H]1NCCC[C@@H]1O |r|
OC[C@@H]1NCCC[C@H]1O |r|
OC[C@@H]1NCC[C@@H](O)[C@@H]1O |r|
OC[C@@H]1NCC[C@@H](O)[C@H]1O |r|
OC[C@@H]1NCC[C@H](O)[C@@H]1O |r|
OC[C@@H]1NCC[C@H](O)[C@H]1O |r|
OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O |r|
OC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O
OC[C@@H]1[C@@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,c:5,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@@H]1[C@@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@@H]1[C@@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(cc1)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(cc1)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCC(=O)NC12CC3CC(CC(C3)C1)C2 |r,TLB:18:19:22:26.24.25,THB:24:23:20:26.25.27,24:25:22.23.28:20,27:25:22:28.19.20,27:19:22:26.24.25|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:24:23:20:26.25.27,24:25:22.23.28:20,27:25:22:28.19.20,27:19:22:26.24.25|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:19.20.25:26,THB:21:20:26:27.22.23,23:22:19:25.24.26,23:24:19:27.21.22|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3 |r,wU:5.5,2.1,wD:7.7,3.3,TLB:17:18:20:24.22.23,THB:22:21:18:24.23.25,22:23:20.21.27:18,25:23:20:27.26.18,25:26:20:24.22.23,(6.64,-8.49,;5.33,-9.31,;5.38,-10.85,;4.07,-11.65,;2.71,-10.93,;4.12,-13.19,;2.81,-13.99,;5.47,-13.92,;5.51,-15.46,;6.78,-13.11,;6.74,-11.57,;8.05,-10.76,;9.41,-11.49,;10.72,-10.68,;12.07,-11.41,;13.38,-10.6,;14.74,-11.33,;16.05,-10.52,;17.4,-11.25,;17.41,-12.73,;16.21,-14.01,;17.71,-13.59,;19.12,-14.15,;20.13,-12.88,;18.74,-13.22,;20.14,-11.35,;18.75,-10.77,;17.71,-12,)|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCCCC1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(c1)C(F)(F)F |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(c(F)c1)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc(Cl)cc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc(F)cc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc(F)nc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc(cc1)C#N |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc2OCCCOc2c1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc2OCCOc2c1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccc2OCOc2c1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1cccc(F)c1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1cccc(c1)C#N |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccccc1C#N |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccccc1F |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1cccnc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccnc(F)c1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccncc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1cncnc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1C(F)(F)F)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1F)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cn1)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(c1)-c1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1 |r|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1 |r|
OC[C@@H]1[C@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,c:5,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@@H]1[C@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@@H]1[C@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:20.25.19:26,THB:21:20:22.23.27:26,23:22:19:25.24.26,23:24:21.22.27:19|
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccccc1 |r|
OC[C@H]1CCC[C@H](C1)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |r|
OC[C@H]1CC[C@@H](CC1)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |r,wU:2.1,wD:5.8,(-9.79,2.29,;-9.02,.96,;-7.48,.96,;-6.71,2.29,;-5.17,2.29,;-4.4,.96,;-5.17,-.37,;-6.71,-.37,;-2.86,.96,;-2.11,2.31,;-2.9,3.63,;-.57,2.31,;.33,3.56,;1.8,3.08,;3.13,3.85,;4.47,3.08,;4.47,1.54,;3.13,.77,;3.12,-.77,;1.79,-1.54,;1.79,-3.08,;3.12,-3.85,;4.46,-3.08,;4.46,-1.54,;5.79,-.77,;7.13,-1.54,;8.45,-.75,;9.77,.04,;9.79,-1.5,;8.45,.79,;1.8,1.54,;.33,1.06,)|
OC[C@H]1CC[C@H](CC1)NC(=O)c1cn2cc(F)cc(-c3ccccc3OCC(F)(F)F)c2n1 |r,wU:5.8,2.1,(-9.79,2.29,;-9.02,.96,;-7.48,.96,;-6.71,2.29,;-5.17,2.29,;-4.4,.96,;-5.17,-.37,;-6.71,-.37,;-2.86,.96,;-2.11,2.31,;-2.9,3.63,;-.57,2.31,;.33,3.56,;1.8,3.08,;3.13,3.85,;4.47,3.08,;5.81,3.84,;4.47,1.54,;3.13,.77,;3.12,-.77,;1.79,-1.54,;1.79,-3.08,;3.12,-3.85,;4.46,-3.08,;4.46,-1.54,;5.79,-.77,;7.13,-1.54,;8.45,-.75,;9.77,.04,;9.79,-1.5,;8.45,.79,;1.8,1.54,;.33,1.06,)|
OC[C@H]1C[C@H](C1)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |r,wU:4.6,2.1,(-9.34,2.29,;-8.57,.96,;-7.03,.96,;-5.94,2.05,;-4.85,.96,;-5.94,-.13,;-3.31,.96,;-2.56,2.31,;-3.35,3.63,;-1.02,2.31,;-.12,3.56,;1.35,3.08,;2.68,3.85,;4.01,3.08,;4.01,1.54,;2.68,.77,;2.67,-.77,;1.34,-1.54,;1.34,-3.08,;2.67,-3.85,;4.01,-3.08,;4.01,-1.54,;5.34,-.77,;6.67,-1.54,;8,-.75,;9.32,.04,;9.34,-1.5,;8,.79,;1.35,1.54,;-.12,1.06,)|
OC[C@H]1NCC=C[C@@H]1O |r,c:5|
OC[C@H]1NCC=C[C@H]1O |r,c:5|
OC[C@H]1NCCC[C@@H]1O |r|
OC[C@H]1NCCC[C@H]1O |r|
OC[C@H]1NCC[C@@H](O)[C@@H]1O |r|
OC[C@H]1NCC[C@@H](O)[C@H]1O |r|
OC[C@H]1NCC[C@H](O)[C@@H]1O |r|
OC[C@H]1NCC[C@H](O)[C@H]1O |r|
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O |r|
OC[C@H]1[C@@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,c:5,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@H]1[C@@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@H]1[C@@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@H]1[C@@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(cc1)-c1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(cc1)-c1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCC(=O)NC12CC3CC(CC(C3)C1)C2 |r,THB:24:23:20:26.25.27,24:25:22.23.28:20,27:25:22:28.19.20,27:19:22:26.24.25|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:22:23:27:21.26.20,26:25:28:22.21.20,26:21:28:25.27.24,THB:22:21:27:28.23.24|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:20.25.19:26,THB:21:20:22.23.27:26,23:22:19:25.24.26,23:24:21.22.27:19|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3 |r,wU:5.5,wD:7.7,2.1,3.3,TLB:17:18:20:23.22.24,THB:25:23:20:18.26.27,25:26:20:23.22.24,18:26:22:20.24.19,18:19:22:25.26.27,(4.71,-20.78,;3.4,-21.6,;3.45,-23.14,;2.14,-23.95,;.78,-23.23,;2.19,-25.49,;.87,-26.3,;3.53,-26.22,;3.58,-27.76,;4.85,-25.41,;4.81,-23.86,;6.12,-23.06,;7.48,-23.78,;8.79,-22.98,;10.15,-23.71,;11.47,-22.9,;12.82,-23.63,;14.14,-22.82,;15.49,-23.55,;16.84,-23.07,;18.23,-23.64,;18.22,-25.17,;17.21,-26.45,;15.8,-25.89,;15.8,-24.3,;14.3,-26.31,;15.5,-25.04,;16.82,-25.52,)|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCCCC1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(c1)C(F)(F)F |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(c(F)c1)-c1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1)-c1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1C(F)(F)F)-c1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(cc1F)-c1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(c1)-c1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1 |r|
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1 |r|
OC[C@H]1[C@H](O)C=CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,c:5,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@H]1[C@H](O)CCCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:15:16:19:23.21.22,21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22|
OC[C@H]1[C@H](O)[C@@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@H]1[C@H](O)[C@H](O)CCN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,THB:16:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 |r,TLB:21:22:20.25.19:26,THB:21:20:22.23.27:26,23:22:19:25.24.26,23:24:21.22.27:19|
OCc1cn2cc(cc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NCCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)cc1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2c1ccc1cc(F)ccc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2c1ccc1cc(F)ccc21)c1ccc(OC2CC2)cc1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2c1ccc1ccccc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2c1sc1cc(Cl)ccc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2c1sc1cc(Cl)ccc21)c1ccc(OC2CC2)c(F)c1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(Cl)s1)c1ccc(OC2CC2)c(F)c1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(Cl)s1)c1ccc(OC2CC2)cc1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)c(Cl)c1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)c(F)c1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)cc1 |r,t:12|
O[C@@H]([C@@H](CN1CCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc(OC(F)(F)F)cc1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NCCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)c(F)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1cc(Cl)sc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1cc(Cl)sc21)c1ccc(OC2CC2)c(F)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1cc(F)ccc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1cc(F)ccc21)c1ccc(OC2CC2)cc1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1ccccc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1ccccc21)c1ccc(OC2CC2)cc1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1cccnc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1ncccc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1sc(Cl)cc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1ccc1sc(Cl)cc21)c1ccc(OC2CC2)cc1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1sc1cc(Cl)ccc21)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2c1sc1cc(Cl)ccc21)c1ccc(OC2CC2)c(F)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(OCC3CCCCC3)ccc12)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(Cl)s1)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(Cl)s1)c1ccc(OC2CC2)c(F)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(Cl)s1)c1ccc(OC2CC2)cc1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1)c1cc(F)c2OCCOc2c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)c(F)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)cc1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc3ccccc3cc12)c1ccc(OC2CC2)c(Cl)c1 |r,t:13|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1OCCc2c1sc1cc(Cl)ccc21)c1ccc(OC2CC2)c(Cl)c1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)C1OCCc2cc(ccc12)-c1ccc(F)cc1)c1ccc(OC2CC2)c(Cl)c1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc(F)cc1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc(OC(F)(F)F)cc1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc(OC(F)F)cc1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc(OCC(F)(F)F)cc1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc(OCC2CC2)cc1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc(cc1)C(F)(F)F |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1ccc2OCCOc2c1 |r|
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CC1Cc2ccccc2C1)c1cccc(OC(F)(F)F)c1 |r|
O[C@@H]([C@@H](CN1CC[C@@H](F)C1)NC(=O)CC1Cc2ccccc2C1)c1ccc(OC(F)(F)F)cc1 |r|
O[C@@H]1CC[C@@H](C1)NC(=O)c1cc2cccc(-c3cc(ccc3Cl)C#N)c2o1 |r|
O[C@H]1CC(C1)C(=O)Nc1ccc2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |r,wU:1.0,(-8.95,-1.09,;-7.61,-.32,;-7.21,1.17,;-5.73,.77,;-6.12,-.72,;-4.39,1.54,;-4.39,3.08,;-3.06,.77,;-1.72,1.54,;-1.72,3.08,;-.39,3.85,;.94,3.08,;2.28,3.85,;3.61,3.08,;3.61,1.54,;2.28,.77,;2.28,-.77,;.94,-1.54,;.94,-3.08,;2.28,-3.85,;3.61,-3.08,;3.61,-1.54,;4.94,-.77,;6.28,-1.54,;7.61,-.77,;8.95,-1.54,;7.61,.77,;8.95,,;.94,1.54,;-.39,.77,)|
O[C@H]1CC[C@@H](C1)NC(=O)c1cn2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |r|
O[C@H]1CC[C@@H](CC1)NC(=O)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1 |r,wU:4.7,wD:1.0,(-9.42,3.08,;-7.88,3.08,;-7.11,1.75,;-5.57,1.75,;-4.8,3.08,;-5.57,4.41,;-7.11,4.41,;-3.26,3.08,;-2.49,1.75,;-3.26,.41,;-.95,1.75,;-.05,2.99,;1.42,2.52,;2.75,3.29,;4.09,2.52,;4.09,.98,;2.75,.21,;2.75,-1.33,;1.42,-2.1,;1.42,-3.64,;2.75,-4.41,;4.09,-3.64,;4.09,-2.1,;5.42,-1.33,;6.75,-2.1,;8.09,-1.33,;9.42,-2.1,;9.42,-.56,;8.09,.21,;1.42,.98,;-.05,.5,)|
O[C@H]1CC[C@@H](CC1)NC(=O)c1cn2cc(Cl)cc(-c3ccccc3OCC(F)(F)F)c2n1 |r,wU:4.7,wD:1.0,(-9.41,.96,;-7.87,.96,;-7.1,-.37,;-5.56,-.37,;-4.79,.96,;-5.56,2.29,;-7.1,2.29,;-3.25,.96,;-2.5,2.31,;-3.29,3.63,;-.96,2.31,;-.05,3.56,;1.41,3.08,;2.75,3.85,;4.08,3.08,;5.42,3.84,;4.08,1.54,;2.75,.77,;2.74,-.77,;1.41,-1.54,;1.41,-3.08,;2.74,-3.85,;4.07,-3.08,;4.07,-1.54,;5.41,-.77,;6.74,-1.54,;8.06,-.75,;9.39,.04,;9.41,-1.5,;8.06,.79,;1.41,1.54,;-.05,1.06,)|
O[C@H]1CC[C@@H](CC1)NC(=O)c1cn2cc(cc(-c3ccccc3OCC(F)(F)F)c2n1)C#N |r,wU:4.7,wD:1.0,(-9.41,.58,;-7.87,.58,;-7.1,-.76,;-5.56,-.76,;-4.79,.58,;-5.56,1.91,;-7.1,1.91,;-3.25,.58,;-2.5,1.92,;-3.29,3.24,;-.96,1.92,;-.05,3.17,;1.41,2.69,;2.75,3.46,;4.08,2.69,;4.08,1.15,;2.75,.38,;2.74,-1.15,;1.41,-1.92,;1.41,-3.46,;2.74,-4.23,;4.07,-3.46,;4.07,-1.92,;5.41,-1.15,;6.74,-1.92,;8.06,-1.14,;9.39,-.35,;9.41,-1.89,;8.06,.4,;1.41,1.15,;-.05,.68,;5.41,3.46,;6.75,4.23,)|
O[C@H]1CC[C@@H](CC1)NC(=O)c1cn2cc(cc(-c3ccccc3OCC(F)(F)F)c2n1)C(F)(F)F |r,wU:4.7,wD:1.0,(-9.41,.29,;-7.87,.29,;-7.1,-1.04,;-5.56,-1.04,;-4.79,.29,;-5.56,1.63,;-7.1,1.63,;-3.25,.29,;-2.5,1.64,;-3.29,2.96,;-.96,1.64,;-.05,2.89,;1.41,2.41,;2.75,3.18,;4.08,2.41,;4.08,.87,;2.75,.1,;2.74,-1.44,;1.41,-2.21,;1.41,-3.75,;2.74,-4.52,;4.07,-3.75,;4.07,-2.21,;5.41,-1.44,;6.74,-2.21,;8.06,-1.42,;9.39,-.63,;9.41,-2.17,;8.06,.12,;1.41,.87,;-.05,.4,;5.41,3.18,;6.75,3.95,;4.64,4.52,;6.18,1.85,)|
O[C@H]1CC[C@@H](CC1)NC(=O)c1nc2c(cccn2c1F)-c1ccccc1OCC(F)(F)F |r,wU:4.7,wD:1.0,(-9.41,.39,;-7.87,.39,;-7.1,-.94,;-5.56,-.94,;-4.79,.39,;-5.56,1.73,;-7.1,1.73,;-3.25,.39,;-2.5,1.74,;-3.29,3.06,;-.96,1.72,;-.05,.48,;1.41,.95,;2.75,.18,;4.08,.95,;4.08,2.49,;2.75,3.26,;1.41,2.49,;-.05,2.97,;-.53,4.44,;2.74,-1.36,;1.41,-2.13,;1.41,-3.67,;2.74,-4.44,;4.07,-3.67,;4.07,-2.13,;5.41,-1.36,;6.74,-2.13,;8.06,-1.34,;9.39,-.55,;9.41,-2.09,;8.06,.2,)|
O[C@H]1CC[C@H](C1)NC(=O)c1cc2cccc(-c3cc(ccc3Cl)C#N)c2o1 |r|
O[C@H]1CC[C@H](C1)NC(=O)c1cc2cccc(-c3cc(ccc3F)C#N)c2o1 |r|
O[C@H]1CC[C@H](NC(=O)c2cn3cc(Cl)cc(-c4ccccc4OCC(F)(F)F)c3n2)[C@H](F)C1 |r|
O[C@H]1CN(CCCCCOCC23CC4CC(CC(C4)C2)C3)C[C@@H](O)[C@@H]1O |r,THB:10:11:14:18.16.17,16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17|
O[C@H]1C[C@@H](C1)C(=O)Nc1ccc2c(F)ccc(-c3ccccc3OCC(F)(F)F)c2n1 |r,wU:3.5,wD:1.0,(-8.89,-2.11,;-7.59,-1.28,;-6.09,-1.61,;-5.76,-.11,;-7.26,.22,;-4.43,.67,;-4.43,2.21,;-3.09,-.08,;-1.81,.77,;-1.81,2.31,;-.47,3.08,;.86,2.31,;2.19,3.08,;2.19,4.62,;3.53,2.31,;3.53,.77,;2.19,-0,;2.21,-1.54,;.88,-2.31,;.88,-3.85,;2.21,-4.62,;3.54,-3.85,;3.54,-2.31,;4.88,-1.54,;6.21,-2.31,;7.55,-1.55,;7.56,-.01,;8.89,-.79,;8.88,-2.32,;.86,.77,;-.47,-0,)|
O[C@H]1C[C@@H](C1)C(=O)Nc1ccc2cccc(-c3ccccc3OCC(F)(F)F)c2n1 |r,wU:3.5,wD:1.0,(-8.89,-1.34,;-7.59,-.51,;-6.09,-.84,;-5.76,.66,;-7.26,.99,;-4.43,1.44,;-4.43,2.98,;-3.09,.69,;-1.81,1.54,;-1.81,3.08,;-.47,3.85,;.86,3.08,;2.19,3.85,;3.53,3.08,;3.53,1.54,;2.19,.77,;2.21,-.77,;.88,-1.54,;.88,-3.08,;2.21,-3.85,;3.54,-3.08,;3.54,-1.54,;4.88,-.77,;6.21,-1.54,;7.55,-.78,;7.56,.76,;8.89,-.02,;8.88,-1.55,;.86,1.54,;-.47,.77,)|
O[C@H]1C[C@H](C1)NC(=O)c1cc2c(cccc2cn1)-c1ccccc1OCC(F)(F)F |r,wU:1.0,3.5,(-8.95,-1.09,;-7.61,-.32,;-7.21,1.17,;-5.73,.77,;-6.12,-.72,;-4.39,1.54,;-3.06,.77,;-3.06,-.77,;-1.72,1.54,;-.39,.77,;.94,1.54,;2.28,.77,;3.61,1.54,;3.61,3.08,;2.28,3.85,;.94,3.08,;-.39,3.85,;-1.72,3.08,;2.28,-.77,;.94,-1.54,;.94,-3.08,;2.28,-3.85,;3.61,-3.08,;3.61,-1.54,;4.94,-.77,;6.28,-1.54,;7.61,-.77,;8.95,-1.54,;7.61,.77,;8.95,,)|
[#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6@H](-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@@H]-1-[#6]-[#8] |r|
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)[C@H](C)CCCC(C)C |r,t:9|
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)[C@H](C)CCCC(C)C |r,t:9|
[O-][n+]1cccc(NC(=O)c2cn3cccc(-c4ccccc4OCC(F)(F)F)c3n2)c1