524 SMILES Strings for 5-hydroxytryptamine receptor 5A
Compound Name
SMILES String
Brc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1
C(COc1ccccc1)CN1CCc2[nH]c3ccccc3c2C1
C(COc1ccccc1)CN1CCc2c(C1)[nH]c1ccccc21
C(COc1ccccc1)CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1
C(Cc1ccccc1)NCc1ccc(cc1)-c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
C(Cc1ccccc1)NCc1ccc(cc1)-c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1
C(N1CCN(CC1)c1ccc(cc1)-c1ccccc1)c1c[nH]c2ncccc12
C1CN(CCN1)c1c[nH]nc1-c1ccccc1
C1CN(CCN1)c1ccc2ccccc2c1
C1CN(CCN1)c1ccc2ccccc2n1
C1CN(CCN1)c1cccc2ccccc12
C1CNCCN(C1)c1c[nH]nc1-c1ccccc1
C1Cc2c(CN1)[nH]c1ccccc21
C=CCN(CCc1c[nH]c2ccccc12)CC=C
C=Cc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
CC(=O)N1CCC(CC1)c1ccc(cc1)-c1cc(cc2cc(ccc12)-c1ccc(cc1)C(F)(F)F)C(O)=O
CC(=O)Nc1cccc(c1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1
CC(=O)c1ccc(OCc2ccc(Oc3cc(ccn3)-c3nn[nH]n3)cc2)c(C)c1O
CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)|
CC(C)(C)c1ccc2CCN(C[C@@H](O)COC3CCOCC3)Cc2c1 |r|
CC(C)N1CCN(Cc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
CC(C)NCC(O)COc1cccc2[nH]ccc12
CC(C)NCC(O)COc1cccc2ccccc12
CC(C)Oc1cccc2C(C)NC(N)=Nc12 |c:13|
CC(C)Oc1cccc2C(C)NC(NCC(F)F)=Nc12 |c:17|
CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12
CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12
CC(N)Cc1c[nH]c2ccc3OCCCc3c12
CC1(C)NC(N)=Nc2ccccc12 |c:5|
CC1(C)NC(Nc2cccc(Br)c2)=NC(N)=N1 |c:13,16|
CC1=NCCc2c1[nH]c1cc(O)ccc21 |t:1|
CC1=NCCc2c1[nH]c1ccccc21 |t:1|
CC1=NCCc2c1n(C)c1ccccc21 |t:1|
CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 |r|
CC1CN(Cc2c(ccc(F)c12)-c1c(F)cccc1F)C(=O)N=C(N)N |(-.67,-4.62,;-.67,-3.08,;.67,-2.31,;.67,-.77,;-.67,,;-2,-.77,;-3.33,,;-4.67,-.77,;-4.67,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-2,-2.31,;-3.33,1.54,;-4.67,2.31,;-6,1.54,;-4.67,3.85,;-3.33,4.62,;-2,3.85,;-2,2.31,;-.67,1.54,;2,,;2,1.54,;3.33,-.77,;4.67,,;6,-.77,;4.67,1.54,)|
CC1NC(N)=Nc2c(Cl)ccc(Cl)c12 |c:4|
CC1NC(N)=Nc2ccc(Cl)c(Cl)c12 |c:4|
CC1NC(N)=Nc2cccc(Cl)c12 |c:4|
CC1NC(N)=Nc2ccccc12 |c:4|
CC1NC(NC2CCC2)=Nc2ccccc12 |c:9|
CC1NC(NC2CCCCN(C)C2=O)=Nc2ccccc12 |c:14|
CC1NC(NCC(F)(F)F)=Nc2ccccc12 |c:9|
CC1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c12 |c:8|
CC1NC(NCC(F)F)=Nc2cccc(Cl)c12 |c:8|
CC1NC(NCC(F)F)=Nc2ccccc12 |c:8|
CC1NC(NCC2COCCO2)=Nc2ccccc12 |c:12|
CC1NC(NCC2COc3ccccc3O2)=Nc2ccccc12 |c:17|
CC1NC(NCCC2CCCCC2)=Nc2ccccc12 |c:13|
CC1NC(NCCF)=Nc2ccccc12 |c:7|
CC1NC(NC[C@H]2CCCO2)=Nc2ccccc12 |c:11|
CC1NCCc2c1[nH]c1ccccc21
CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
CCC1NC(N)=Nc2ccc(Cl)c(Cl)c12 |c:5|
CCC1NC(N)=Nc2cccc(Cl)c12 |c:5|
CCC1NC(N)=Nc2ccccc12 |c:5|
CCCC1NC(N)=Nc2ccccc12 |c:6|
CCCCCCCCOc1ccc(cc1)C1=N[C@@H](CO)[C@H](C)S1 |r,t:16|
CCCCCCOc1ccc(cc1)C1=N[C@@H](CO)[C@H](C)S1 |r,t:14|
CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3OCCOc23)CC1
CCCCN1CCC(COC(=O)c2cc(F)c(N)c3OCCOc23)CC1
CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
CCCCNC1=Nc2ccccc2C(C)N1 |t:5|
CCCCNCc1ccc(Cl)c(c1)-c1ccccc1OC
CCCCOc1ccc(cc1)C1=N[C@@H](CO)[C@H](C)S1 |r,t:12|
CCCN(CCC)C1CCc2cccc(O)c2C1
CCCN(CCC)CCc1ccc(Cl)c(c1)-c1ccccc1OC
CCCN(CCC)CCc1cccc2NC(=O)Cc12
CCCN(CCC)C[C@@H]1C[C@@H]1c1cccc(O)c1
CCCN(CCC)C[C@@H]1C[C@@H]1c1cccc(OC)c1
CCCN(CCC)C[C@@H]1C[C@@H]1c1ccccc1O
CCCN(CCC)C[C@@H]1C[C@@H]1c1ccccc1OC
CCCN(CCC)C[C@H]1C[C@@H]1c1cccc(O)c1
CCCN(CCC)C[C@H]1C[C@@H]1c1cccc(OC)c1
CCCN(CCC)C[C@H]1C[C@@H]1c1ccccc1O
CCCN(CCC)C[C@H]1C[C@@H]1c1ccccc1OC
CCCN(CCC)Cc1ccc(Cl)c(c1)-c1ccccc1OC
CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
CCCN(CCC)[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
CCCN(CCC)[C@@H]1C[C@@H]1c1cccc(OC)c1
CCCN(CCC)[C@@H]1C[C@@H]1c1ccccc1OC
CCCN(CCC)[C@H]1C[C@@H]1c1cccc(O)c1
CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1O
CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1OC
CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
CCCN1CCOC2C1CCc1ccc(cc21)C(N)=O
CCCNC1=Nc2ccccc2C(C)N1 |t:4|
CCCNCc1ccc(Cl)c(c1)-c1ccccc1OC
CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
CCCN[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
CCCN[C@@H]1CCc2c(cccc2C(=O)OC)[C@@H]1C
CCCN[C@H]1CCc2nc(N)sc2C1 |r|
CCCOCCNC1=Nc2ccccc2C(C)N1 |t:7|
CCCc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
CCN(C)C1CCCc2ccncc12
CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34 |c:23|
CCN(CC)CCc1ccc(Cl)c(c1)-c1ccccc1OC
CCN(CC)C[C@H]1C[C@@H]1c1ccccc1O
CCN(CC)C[C@H]1C[C@@H]1c1ccccc1OC
CCN(CC)Cc1ccc(Cl)c(c1)-c1ccccc1OC
CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
CCN1CCN(CCc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1 |c:14,t:11|
CCNC1=Nc2ccccc2C(C)N1 |t:3|
CCNCc1ccc(Cl)c(c1)-c1ccccc1OC
CCOC(=O)CCN1CCN(CC1)c1ccc2CCN(Cc2c1)C(=O)OCc1ccccc1
CCOC(=O)c1cccc(NC2=NC(=NC3(CCCCC3)N2)N(C)C)c1 |c:13,t:11|
CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1 |c:14,t:11|
CCOCCCNC1=Nc2ccccc2C(C)N1 |t:7|
CCS(=O)(=O)CCCNCc1ccc(Cl)c2cccnc12
CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 |r,c:24|
CC[C@@](C)(CO)CNC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |c:25|
CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N |r|
CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N |r|
CC[C@H]1c2ccccc2N(C[C@@]1(C)N)c1ccccc1 |r|
CCc1[nH]c2ccc(OC)cc2c1CCN(C)C
CCc1c(nn(c1-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
CCc1cc2c(ccc3cnn(CC(C)N)c23)o1
CCc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
CCn1c2CCN(CCCOc3ccccc3)Cc2c2ccccc12
CN(C)C1=Nc2ccccc2CN1 |t:3|
CN(C)CCCOc1ccc(F)cc1
CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cn1)C(=O)CCC1CCCC1
CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cn1)C(=O)\C=C\c1ccccc1
CN(C)CCN(Cc1ccc(nc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
CN(C)CCN(Cc1ccc(nc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)\C=C\c1ccccc1
CN(C)CCON=C(C=Cc1ccc(O)cc1)c1ccccc1F |w:6.5,8.7|
CN(C)CCc1c(C)[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc12
CN(C)CCc1c[nH]c2ccc(CCN3CCN(C)S3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(CCN3CCNS3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(CN3C(C)(C)CNS3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(CN3CC(C)(C)NS3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(CN3CCCN(C)S3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(CN3CCN(Cc4ccc(NC(C)=O)cc4)S3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(CN3CCNS3(=O)=O)cc12
CN(C)CCc1c[nH]c2ccc(O)cc12
CN(C)CCc1c[nH]c2ccc(cc12)N1CCN(C)S1(=O)=O
CN(C)CCc1c[nH]c2ccc(cc12)N1CCN(Cc2ccccc2)S1(=O)=O
CN(C)CCc1c[nH]c2cccc(O)c12
CN(C)CCc1cccc2n(c(cc12)C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
CN(C)CCc1cccc2n(ccc12)S(=O)(=O)c1ccccc1
CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
CN(C)CCc1cn(c2ccccc12)S(=O)(=O)c1ccccc1
CN(C)Cc1nc(-c2ccc(cc2)C(C)(C)C)n(n1)-c1cccc(O)c1
CN(C)S(=O)(=O)C1(CNCc2ccc(Cl)c3cccnc23)CC1
CN(C)S(=O)(=O)CCNCc1ccc(Cl)c2cccnc12
CN(C)S(=O)(=O)CCNCc1ccc(F)c2cccnc12
CN(C)S(=O)(=O)CCNCc1cccc2cccnc12
CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1
CN(C)[C@@H]1CC[C@@H](C1)c1c[nH]c2ccc(cc12)C#N |r|
CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1 |r|
CN(C)[C@H]1Cc2cn(c3cccc([C@@H]1O)c23)S(=O)(=O)c1ccc(C)cc1
CN(C)c1nc(NCc2ccccc2-n2ccnc2)ncc1C
CN(CCCOc1ccc(F)cc1)Cc1cn(C)c2ccccc12
CN1CC(C=C2C1Cc1c[nH]c3cccc2c13)C(O)=O |c:4|
CN1CCC(CC1)C(=O)c1cccc(NC(=O)c2c(F)cc(F)cc2F)n1
CN1CCC(CC1)c1c[nH]c2ccc(NC(C)=O)nc12
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
CN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O
CN1CCN(Cc2ccc3scc(CCN)c3c2)S1(=O)=O
CN1CCN=C1Cc1cccnc1 |c:4|
CN1CC[C@H](CNCc2ccc(Cl)c3cccnc23)CC1=O |r|
CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cncc4ccccc34)c(=O)c21
CN1CCc2cc(Br)c(O)cc2C(C1)c1ccccc1
CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |r,c:4|
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2[C@H]1Cc1cn(C)c3cccc2c13
CN1Cc2ccccc2N=C1N |c:10|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
CNC(C)Cc1ccc2OCOc2c1
CNC1=Nc2c(OC(C)C)cccc2C(C)N1 |t:2|
CNC1=Nc2ccc(Cl)c(Cl)c2C(C)N1 |t:2|
CNC1=Nc2cccc(Cl)c2C(C)N1 |t:2|
CNC1=Nc2ccccc2C(C)N1 |t:2|
CNC1=Nc2ccccc2CN1 |t:2|
CNCCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
CNCc1ccc(Cl)c(c1)-c1ccccc1OC
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
CNS(=O)(=O)c1ccc2[nH]cc(CCN(C)C)c2c1
CNc1ccccc1C1=N[C@@H](CO)[C@H](C)S1 |r,t:9|
COC(=O)CCCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
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|
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1N=C(S[C@@H]1C)c1ccccc1O |r,c:16|
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(N)c2CCOc12
COc1c(Cl)ccc2N=C(N)NC(C)c12 |t:8|
COc1c(Cl)ccc2N=C(NCC(F)F)NC(C)c12 |t:8|
COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1 |r|
COc1cc(CC(C)N)c(OC)cc1I
COc1cc(Cl)c(C)c2C(C)NC(N)=Nc12 |c:13|
COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
COc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc(OC)c1
COc1cc(c(OC)cc1C1CCCNC1)C(F)(F)F
COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(OC)c-2c34)cc1O |r|
COc1cc2CCN(C)[C@H]3Cc4cc5OCOc5cc4-c(c1OC)c23
COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
COc1ccc(CCCCN2CCc3c(C2)c2ccccc2n3C)cc1
COc1ccc(CCN2CCC(CC2)C(=O)c2cccc(OCCF)c2OC)cc1
COc1ccc(CCN2CCC(CC2)C(O)c2cccc(OCCF)c2OC)cc1
COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
COc1ccc(OCCCN2CCc3c(C2)c2ccccc2n3C)cc1
COc1ccc(cc1)-c1n[nH]cc1N1CCCNCC1
COc1ccc(cc1)-c1n[nH]cc1N1CCNCC1
COc1ccc(cc1)N(CCCCN1CCC(O)(CC1)c1ccc(Cl)c(c1)C(F)(F)F)c1ccc(OC)cc1
COc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
COc1ccc2CNC(N)=Nc2c1 |c:9|
COc1ccc2[nH]c(C)c(CCN(C)C)c2c1
COc1ccc2[nH]c(c(CCN(C)C)c2c1)-c1ccccc1
COc1ccc2[nH]c3c(C)nccc3c2c1
COc1ccc2[nH]c3c(CCN=C3C)c2c1 |c:11|
COc1ccc2[nH]cc(C3=CCNCC3)c2c1 |t:9|
COc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
COc1ccc2c(c1)[nH]c1c(C)nccc21
COc1ccc2c3CCN=C(C)c3[nH]c2c1 |t:9|
COc1ccc2c3CCN=Cc3[nH]c2c1 |c:9|
COc1ccc2c3CCNC(C)c3[nH]c2c1
COc1ccc2c3CCNCc3[nH]c2c1
COc1ccc2cccc(N3CCN(CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1
COc1ccc2n(C)c3CCN(CCCOc4ccc(F)cc4)Cc3c2c1
COc1ccc2n(cc(CCN(C)C)c2c1)S(=O)(=O)c1ccccc1
COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
COc1cccc(CCN2C3C4C5C6C4C2(O)C2C6CC5C32)c1 |TLB:10:21:12.13:19,15:17:12.13:19,THB:11:12:21.17:19,20:21:11.14:9,12:11:21.17:9,14:13:21.17:19,18:17:11.14:9,13:14:21.17:9,8:9:11.14:21.17|
COc1cccc(F)c1-c1ncc(F)c2ccc(cc12)C(=O)N=C(N)N |(-5.08,-2.13,;-5.85,-.8,;-5.08,.53,;-5.78,2,;-5,3.33,;-3.47,3.33,;-2.69,2,;-1.15,2,;-3.47,.67,;-2.69,-.67,;-3.47,-2,;-2.69,-3.33,;-1.15,-3.33,;-.38,-4.67,;-.38,-2,;1.15,-2,;1.92,-.67,;1.15,.67,;-.38,.67,;-1.15,-.67,;1.92,2,;1.15,3.33,;3.47,2,;4.23,3.33,;5.78,3.33,;3.47,4.67,)|
COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)Cc2c1
COc1cccc(c1)-c1n[nH]cc1N1CCCNCC1
COc1cccc(c1)-c1n[nH]cc1N1CCNCC1
COc1cccc(c1)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
COc1cccc2C(C)NC(N)=Nc12 |c:11|
COc1cccc2C(C)NC(NCC(F)F)=Nc12 |c:15|
COc1cccc2CNC(N)=Nc12 |c:10|
COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
COc1cccc2c3CN(CCCOc4ccc(F)cc4)CCc3n(C)c12
COc1ccccc1-c1cc(CCN(C)C)ccc1Cl
COc1ccccc1-c1cc(CN(C)C)ccc1Cl
COc1ccccc1-c1cc(ccc1Cl)C1CCN(C)C1
COc1ccccc1-c1cc(ccc1Cl)C1CCNC1
COc1ccccc1-c1n[nH]cc1N1CCCNCC1
COc1ccccc1-c1n[nH]cc1N1CCNCC1
COc1ccccc1CCN1C2C3C4C5C3C1(O)C1C5CC4C21 |TLB:11:22:13.14:20,16:18:13.14:20,THB:12:13:22.18:20,21:22:12.15:10,13:12:22.18:10,15:14:22.18:20,19:18:12.15:10,14:15:22.18:10,9:10:12.15:22.18|
COc1ccccc1CNCCc1cc(OC)c(I)cc1OC
COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2-c2ccccc2Cl)CC1
COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
CS(=O)(=O)C1(CNCc2ccc(Br)c3cccnc23)CC1
CS(=O)(=O)C1(CNCc2ccc(Cl)c3cccnc23)CC1
CS(=O)(=O)C1(CNCc2cccc3cccnc23)CC1
CSCCC(N)C(O)=O
CSc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
C[C@@H](Cn1cc(C)cn1)NCc1cccc(OCc2ccccn2)c1 |r|
C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(F)cc1
C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C(=O)c1ccc(cc1)[N+]([O-])=O |r|
C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N12
C[C@@H]1C[C@@H](C)N1C(=O)[C@H]1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34 |c:24|
C[C@@H]1NC(N)=Nc2cccc(Cl)c12 |c:4|
C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12 |c:8|
C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c12 |c:8|
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
C[C@@H]1SC(=N[C@@H]1CO)c1ccccc1O |r,c:3|
C[C@@H]1SC(=N[C@@H]1Cc1c[nH]cn1)c1ccccc1 |r,c:3|
C[C@@H]1SC(=N[C@H]1CO)c1c[nH]c2ccccc12 |r,c:3|
C[C@@H]1SC(=N[C@H]1CO)c1cc2ccccc2cc1O |r,c:3|
C[C@@H]1SC(=N[C@H]1CO)c1ccccc1 |r,c:3|
C[C@@H]1SC(=N[C@H]1CO)c1ccccc1O |r,c:3|
C[C@@H]1SC(=N[C@H]1CO)c1ccco1 |r,c:3|
C[C@@H]1SC(=N[C@H]1CO)c1cccs1 |r,c:3|
C[C@@H]1SC(=N[C@H]1CO)c1ccsc1 |r,c:3|
C[C@@H]1SC(=N[C@H]1Cc1c[nH]cn1)c1ccccc1 |r,c:3|
C[C@@H]1SC(=N[C@H]1Cc1c[nH]cn1)c1ccccc1O |r,c:3|
C[C@@H]1SC(=N[C@H]1[C@@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O |r,c:3|
C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O |r,c:3|
C[C@H](N)Cc1c[nH]c2ccc3OCCCc3c12
C[C@H](N)Cn1ncc2ccc(O)cc12
C[C@H]1C[C@@H](C)N1C(=O)[C@H]1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34 |c:24|
C[C@H]1C[C@H](C)N1C(=O)[C@H]1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34 |c:24|
C[C@H]1NC(N)=Nc2cccc(Cl)c12 |c:4|
C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12 |c:8|
C[C@H]1NC(NCC(F)F)=Nc2cccc(Cl)c12 |c:8|
C[C@H]1SC(=N[C@@H]1CO)c1ccccc1O |r,c:3|
C[C@H]1SC(=N[C@H]1CO)c1ccccc1O |r,c:3|
C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12
Cc1[nH]c2ccc(O)cc2c1CCN
Cc1cc(-c2c(F)cc(F)cc2F)c2cc(ccc2n1)C(=O)N=C(N)N |(-3.47,-4.67,;-2.7,-3.33,;-3.47,-2,;-2.69,-.67,;-3.46,.67,;-5,.67,;-5.77,-.67,;-5.77,2,;-5,3.33,;-5.77,4.67,;-3.46,3.33,;-2.7,2,;-1.16,2,;-1.15,-.67,;-.39,.67,;1.15,.67,;1.92,-.67,;1.15,-2,;-.39,-2,;-1.16,-3.33,;1.92,2,;1.15,3.33,;3.46,2,;4.23,3.33,;5.77,3.33,;3.46,4.67,)|
Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O
Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
Cc1ccc(cc1)-c1n[nH]c2CCNCCc12
Cc1ccc(cc1)-c1n[nH]cc1N1CCCNCC1
Cc1ccc(cc1)-c1n[nH]cc1N1CCNCC1
Cc1ccc(cc1)-c1noc2CCNCCc12
Cc1ccc2CNC(N)=Nc2c1 |c:8|
Cc1ccc2N=C(N)NCc2c1 |t:5|
Cc1ccc2N=C(N3CCN(CC(C)(C)C(O)=O)CC3)c3cc(Cl)sc3Oc2c1 |t:5|
Cc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1
Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
Cc1ccc2c(OCCN3CCC(Cc4cccc(c4)N4CCCS4(=O)=O)CC3)cccc2n1
Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
Cc1cccc(c1)-c1n[nH]cc1N1CCCNCC1
Cc1cccc2CNC(N)=Nc12 |c:9|
Cc1cccc2N=C(N)NCc12 |t:6|
Cc1cnc(-c2c(F)cc(F)cc2F)c2cc(ccc12)C(=O)N=C(N)N |(-.38,-4.67,;-1.15,-3.33,;-2.69,-3.33,;-3.46,-2,;-2.69,-.67,;-3.47,.67,;-5,.67,;-5.78,-.67,;-5.78,2,;-5,3.33,;-5.78,4.67,;-3.47,3.33,;-2.69,2,;-1.15,2,;-1.15,-.67,;-.38,.67,;1.15,.67,;1.93,-.67,;1.15,-2,;-.38,-2,;1.93,2,;1.15,3.33,;3.47,2,;4.23,3.33,;5.78,3.33,;3.47,4.67,)|
Cc1cnc(-c2c(F)cccc2F)c2cc(ccc12)C(=O)N=C(N)N |(-3.33,-4.62,;-3.33,-3.08,;-4.67,-2.31,;-4.67,-.77,;-3.33,,;-3.33,1.54,;-4.67,2.31,;-6,1.54,;-4.67,3.85,;-3.33,4.62,;-2,3.85,;-2,2.31,;-.67,1.54,;-2,-.77,;-.67,,;.67,-.77,;.67,-2.31,;-.67,-3.08,;-2,-2.31,;2,,;2,1.54,;3.33,-.77,;4.67,,;6,-.77,;4.67,1.54,)|
Cc1nc2ccc(cc2c(c1C)-c1c(F)cc(F)cc1F)C(=O)N=C(N)N |(-6,-4.62,;-4.67,-3.85,;-3.33,-4.62,;-2,-3.85,;-.67,-4.62,;.67,-3.85,;.67,-2.31,;-.67,-1.54,;-2,-2.31,;-3.33,-1.54,;-4.67,-2.31,;-6,-1.54,;-3.33,,;-4.67,.77,;-6,,;-4.67,2.31,;-3.33,3.08,;-3.33,4.62,;-2,2.31,;-2,.77,;-.67,,;2,-1.54,;2,,;3.33,-2.31,;4.67,-1.54,;6,-2.31,;4.67,,)|
Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F |(17.28,-55.18,;17.28,-53.64,;18.61,-52.87,;18.61,-51.33,;17.26,-50.56,;16.94,-49.07,;15.41,-48.91,;14.79,-50.31,;15.93,-51.33,;15.95,-52.87,;14.62,-53.65,;14.63,-55.19,;13.29,-55.96,;11.96,-55.19,;10.63,-55.96,;10.64,-57.5,;11.97,-58.26,;11.98,-59.81,;10.64,-60.59,;9.31,-59.81,;7.83,-60.29,;6.93,-59.04,;7.84,-57.79,;9.31,-58.27,;11.95,-53.66,;13.28,-52.88,;13.27,-51.34,;11.93,-50.58,;14.38,-50.56,;13.26,-49.79,)|
Cc1nccc2-c3ccc(Br)cc3NC(C)(C)c12
Cl.CCCCNCCc1ccc(Cl)c(c1)-c1ccccc1OC
Cl.CCCNCCc1ccc(Cl)c(c1)-c1ccccc1OC
Cl.CCNCCc1ccc(Cl)c(c1)-c1ccccc1OC
Cl.CNCCc1ccc(Cl)c(c1)-c1ccccc1OC
Cl.COc1cc(OC)c(cc1OC)C1NCCc2c1[nH]c1ccc(Cl)cc21
Cl.COc1cc(OC)c(cc1OC)C1NCCc2c1[nH]c1ccc(F)cc21
Cl.COc1ccccc1N1CCN(CCCCC(=O)n2c3ccccc3c3ccccc23)CC1
Cl.Oc1ccccc1N1CCN(CCCCC(=O)n2c3ccccc3c3ccccc23)CC1
Cl.Oc1ccccc1N1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc23)CC1
Clc1ccc(CNCCCC(=O)NC2CC2)c2ncccc12
Clc1ccc(CNCC[C@@H]2CCOC2)c2ncccc12 |r|
Clc1ccc(CNCCc2cccnc2)c2ncccc12
Clc1ccc(CNC[C@@H]2CCCS(=O)(=O)C2)c2ncccc12 |r|
Clc1ccc(CNC[C@@H]2CN(C3CC3)C(=O)C2)c2ncccc12 |r|
Clc1ccc(CNC[C@H]2CCn3ccnc3C2)c2ncccc12 |r|
Clc1ccc(OC2CCN(CC[C@H]3CCCN3S(=O)(=O)c3ccc4cc[nH]c4c3)CC2)cc1
Clc1ccc(cc1)-c1n[nH]c2CCNCCc12
Clc1ccc(cc1)-c1n[nH]cc1N1CCCNCC1
Clc1ccc(cc1)-c1n[nH]cc1N1CCNCC1
Clc1ccc(cc1)-c1noc2CCNCCc12
Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Clc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Clc1cccc(c1)-c1n[nH]cc1N1CCCNCC1
Clc1cccc(c1)-c1n[nH]cc1N1CCNCC1
Clc1cccc(c1)N1CCNCC1
Clc1ccccc1-c1n[nH]cc1N1CCNCC1
Cn1c2CCC(CCCOc3ccc(N)cc3)Cc2c2ccccc12
Cn1c2CCN(CC#CCCc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCCC(=O)c3ccc(F)cc3)Cc2c2ccccc12
Cn1c2CCN(CCCC(=O)c3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCCC(N=O)c3ccc(F)cc3)Cc2c2ccccc12
Cn1c2CCN(CCCC(O)c3ccc(F)cc3)Cc2c2ccccc12
Cn1c2CCN(CCCCCCc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCCCCc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCCCc3ccc(F)cc3)Cc2c2ccccc12
Cn1c2CCN(CCCCc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCCO)Cc2c2ccccc12
Cn1c2CCN(CCCOCc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCCOc3ccc(Cl)c(Cl)c3)Cc2c2ccccc12
Cn1c2CCN(CCCOc3ccc(Cl)cc3)Cc2c2ccccc12
Cn1c2CCN(CCCOc3ccc(F)cc3)Cc2c2cc(Cl)ccc12
Cn1c2CCN(CCCOc3ccc(F)cc3)Cc2c2cccc(Cl)c12
Cn1c2CCN(CCCOc3ccc(F)cc3)Cc2c2ccccc12
Cn1c2CCN(CCCOc3ccc(N)cc3)Cc2c2ccccc12
Cn1c2CCN(CCCOc3ccc(cc3)[N+]([O-])=O)Cc2c2ccccc12
Cn1c2CCN(CCCOc3ccc4ccccc4c3)Cc2c2ccccc12
Cn1c2CCN(CCCOc3cccc4ccccc34)Cc2c2ccccc12
Cn1c2CCN(CCCOc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCCc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(CCOc3ccc(F)cc3)Cc2c2ccccc12
Cn1c2CCN(C\C=C/CCc3ccccc3)Cc2c2ccccc12
Cn1c2CCN(C\C=C\CCc3ccccc3)Cc2c2ccccc12
Cn1c2CCNCc2c2ccccc12
Cn1c2CN(CCCOc3ccccc3)CCc2c2ccccc12
Cn1ccc2CN(CCCOc3ccc(F)cc3)CCc12
FC(F)(F)c1cc(Oc2nccc3ccsc23)ccc1-c1cccc2nccn12
FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
FC(F)(F)c1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
FC(F)(F)c1cccc(c1)N1CCNCC1
FCc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
Fc1ccc(OCCCN2CCCCC2)cc1
Fc1ccc(OCCCN2CCc3[nH]c4ccccc4c3C2)cc1
Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
Fc1ccc(cc1)-c1n[nH]c2CCNCCc12
Fc1ccc(cc1)-c1n[nH]cc1N1CCCNCC1
Fc1ccc(cc1)-c1n[nH]cc1N1CCNCC1
Fc1ccc(cc1)-c1noc2CCNCCc12
Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Fc1ccc(cc1)C(=O)CCCN1CCc2[nH]c3ccccc3c2C1
Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)CCCc1ccccc1)c1ccc(F)cc1
Fc1ccc(cc1)C(CCCN1CCN(CC1)C(=O)OCCc1ccc(cc1)C#N)c1ccc(F)cc1
Fc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Fc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1
Fc1ccc2n(C3CCN(CCN4CCCc5ccccc5C4=O)CC3)c(=O)[nH]c2c1
Fc1cccc(c1)-c1n[nH]cc1N1CCCNCC1
Fc1cccc(c1)-c1n[nH]cc1N1CCNCC1
Fc1cccc(c1)S(=O)(=O)n1ccc2c(nc3ccccc3c12)N1CCNCC1
Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc21
Fc1ccccc1-c1n[nH]cc1N1CCNCC1
Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
Fc1nc(cs1)C#Cc1cc(F)cc(c1)C#N
N#CC1(CCC(CC1)NCCc1nnc2ccccn12)c1ccccc1 |(4.01,-5.17,;3.61,-3.68,;3.21,-2.19,;2.81,-.7,;1.32,-.3,;.24,-1.39,;.63,-2.88,;2.12,-3.28,;-1.25,-.99,;-1.65,.49,;-3.14,.89,;-3.54,2.38,;-2.63,3.62,;-3.54,4.87,;-5,4.39,;-6.33,5.17,;-7.67,4.39,;-7.67,2.85,;-6.33,2.08,;-5,2.85,;4.7,-2.59,;5.79,-1.5,;7.27,-1.9,;7.67,-3.39,;6.59,-4.47,;5.1,-4.08,)|
NC(=O)C1CSC(=N1)c1ccccc1O |c:6|
NC(=O)c1csc(n1)-c1ccccc1O
NC(CCS(O)(=O)=O)C(O)=O
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
NC(N)=NC(=O)N1CCc2c(Cl)ccc(c2C1)-c1c(F)cc(F)cc1F |(6,-1.54,;4.67,-.77,;4.67,.77,;3.33,-1.54,;2,-.77,;2,.77,;.67,-1.54,;.67,-3.08,;-.67,-3.85,;-2,-3.08,;-3.33,-3.85,;-3.33,-5.39,;-4.67,-3.08,;-4.67,-1.54,;-3.33,-.77,;-2,-1.54,;-.67,-.77,;-3.33,.77,;-4.67,1.54,;-6,.77,;-4.67,3.08,;-3.33,3.85,;-3.33,5.39,;-2,3.08,;-2,1.54,;-.67,.77,)|
NC(N)=NC(=O)N1CCc2c(Cl)ccc(c2C1)-c1c(F)cncc1F |(6,-.77,;4.67,,;4.67,1.54,;3.33,-.77,;2,,;2,1.54,;.67,-.77,;.67,-2.31,;-.67,-3.08,;-2,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-4.67,-2.31,;-4.67,-.77,;-3.33,,;-2,-.77,;-.67,,;-3.33,1.54,;-4.67,2.31,;-6,1.54,;-4.67,3.85,;-3.33,4.62,;-2,3.85,;-2,2.31,;-.67,1.54,)|
NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)-c1c(F)cc(F)cc1F |(6,-1.54,;4.67,-.77,;4.67,.77,;3.33,-1.54,;2,-.77,;2,.77,;.67,-1.54,;.67,-3.08,;-.67,-3.85,;-2,-3.08,;-3.33,-3.85,;-3.33,-5.39,;-4.67,-3.08,;-4.67,-1.54,;-3.33,-.77,;-2,-1.54,;-.67,-.77,;-3.33,.77,;-4.67,1.54,;-6,.77,;-4.67,3.08,;-3.33,3.85,;-3.33,5.39,;-2,3.08,;-2,1.54,;-.67,.77,)|
NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)-c1c(F)cccc1F |(6,-.77,;4.67,,;4.67,1.54,;3.33,-.77,;2,,;2,1.54,;.67,-.77,;.67,-2.31,;-.67,-3.08,;-2,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-4.67,-2.31,;-4.67,-.77,;-3.33,,;-2,-.77,;-.67,,;-3.33,1.54,;-4.67,2.31,;-6,1.54,;-4.67,3.85,;-3.33,4.62,;-2,3.85,;-2,2.31,;-.67,1.54,)|
NC(N)=NC(=O)N1Cc2c(ccc(F)c2C2(CC2)C1)-c1c(F)cc(F)cc1F |(6,-1.54,;4.67,-.77,;4.67,.77,;3.33,-1.54,;2,-.77,;2,.77,;.67,-1.54,;-.67,-.77,;-2,-1.54,;-3.33,-.77,;-4.67,-1.54,;-4.67,-3.08,;-3.33,-3.85,;-3.33,-5.39,;-2,-3.08,;-.67,-3.85,;-1.44,-5.18,;.1,-5.18,;.67,-3.08,;-3.33,.77,;-4.67,1.54,;-6,.77,;-4.67,3.08,;-3.33,3.85,;-3.33,5.39,;-2,3.08,;-2,1.54,;-.67,.77,)|
NC(N)=NC(=O)N1Cc2c(ccc(F)c2C2(CC2)C1)-c1c(F)cccc1F |(6,-.77,;4.67,,;4.67,1.54,;3.33,-.77,;2,,;2,1.54,;.67,-.77,;-.67,,;-2,-.77,;-3.33,,;-4.67,-.77,;-4.67,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-2,-2.31,;-.67,-3.08,;-1.44,-4.41,;.1,-4.41,;.67,-2.31,;-3.33,1.54,;-4.67,2.31,;-6,1.54,;-4.67,3.85,;-3.33,4.62,;-2,3.85,;-2,2.31,;-.67,1.54,)|
NC(N)=NC(=O)c1ccc2c(Cl)cnc(-c3c(F)cccc3F)c2c1 |(6,-.77,;4.67,,;4.67,1.54,;3.33,-.77,;2,,;2,1.54,;.67,-.77,;.67,-2.31,;-.67,-3.08,;-2,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-4.67,-2.31,;-4.67,-.77,;-3.33,,;-3.33,1.54,;-4.67,2.31,;-6,1.54,;-4.67,3.85,;-3.33,4.62,;-2,3.85,;-2,2.31,;-.67,1.54,;-2,-.77,;-.67,,)|
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3Cl)c2c1 |(6,-.77,;4.67,,;4.67,1.54,;3.33,-.77,;2,,;2,1.54,;.67,-.77,;.67,-2.31,;-.67,-3.08,;-2,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-4.67,-2.31,;-4.67,-.77,;-3.33,,;-3.33,1.54,;-2,2.31,;-.67,1.54,;-2,3.85,;-3.33,4.62,;-4.67,3.85,;-4.67,2.31,;-6,1.54,;-2,-.77,;-.67,,)|
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3F)c2c1 |(6,-.77,;4.67,,;4.67,1.54,;3.33,-.77,;2,,;2,1.54,;.67,-.77,;.67,-2.31,;-.67,-3.08,;-2,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-4.67,-2.31,;-4.67,-.77,;-3.33,,;-3.33,1.54,;-4.67,2.31,;-6,1.54,;-4.67,3.85,;-3.33,4.62,;-2,3.85,;-2,2.31,;-.67,1.54,;-2,-.77,;-.67,,)|
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cncc3Cl)c2c1 |(6,-.77,;4.67,,;4.67,1.54,;3.33,-.77,;2,,;2,1.54,;.67,-.77,;.67,-2.31,;-.67,-3.08,;-2,-2.31,;-3.33,-3.08,;-3.33,-4.62,;-4.67,-2.31,;-4.67,-.77,;-3.33,,;-3.33,1.54,;-2,2.31,;-.67,1.54,;-2,3.85,;-3.33,4.62,;-4.67,3.85,;-4.67,2.31,;-6,1.54,;-2,-.77,;-.67,,)|
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cncc3F)c2c1 |(5.78,3.33,;4.23,3.33,;3.47,4.67,;3.47,2,;1.92,2,;1.15,3.33,;1.15,.67,;1.93,-.67,;1.15,-2,;-.38,-2,;-1.15,-3.33,;-.38,-4.67,;-2.69,-3.33,;-3.47,-2,;-2.69,-.67,;-3.47,.67,;-2.69,2,;-1.15,2,;-3.47,3.33,;-5,3.33,;-5.78,2,;-5.01,.67,;-5.78,-.67,;-1.15,-.67,;-.38,.67,)|
NC(N)=NC(=O)c1ccc2c(cnc(-c3c(F)cccc3F)c2c1)C(F)F |(6,-.38,;4.67,.39,;4.67,1.93,;3.33,-.39,;2,.39,;2,1.93,;.67,-.38,;.67,-1.93,;-.67,-2.7,;-2,-1.93,;-3.33,-2.7,;-4.67,-1.93,;-4.67,-.39,;-3.33,.38,;-3.33,1.93,;-4.67,2.7,;-6,1.92,;-4.67,4.23,;-3.33,5,;-2,4.24,;-2,2.69,;-.67,1.92,;-2,-.39,;-.67,.39,;-3.33,-4.24,;-2,-5.01,;-4.67,-5.01,)|
NC(N)=NC(=O)c1ccc2ncc(Cl)c(-c3ccc(F)cc3F)c2c1 |(5.77,2.67,;4.23,2.67,;3.46,4,;3.46,1.33,;1.92,1.33,;1.15,2.67,;1.15,,;1.92,-1.33,;1.15,-2.67,;-.39,-2.67,;-1.15,-4,;-2.69,-4,;-3.46,-2.67,;-5,-2.67,;-2.69,-1.33,;-3.46,,;-2.7,1.33,;-3.46,2.67,;-5,2.67,;-5.77,4,;-5.77,1.33,;-5,,;-5.77,-1.33,;-1.15,-1.33,;-.39,,)|
NC(N)=NCCC[C@@H]1NC(=O)C(NC1=O)=Cc1c[nH]c2cc(Br)ccc12 |r,w:15.16,wU:7.6,(9.1,2.09,;7.77,2.87,;7.78,4.41,;6.44,2.1,;5.11,2.88,;3.77,2.11,;2.44,2.89,;1.1,2.13,;-.23,2.9,;-1.57,2.14,;-2.91,2.91,;-1.56,.6,;-.24,-.18,;1.09,.59,;2.42,-.19,;-2.89,-.17,;-2.9,-1.71,;-1.65,-2.61,;-2.13,-4.08,;-3.67,-4.08,;-4.71,-5.23,;-6.22,-4.9,;-7.26,-6.03,;-6.68,-3.42,;-5.65,-2.29,;-4.14,-2.61,)|
NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O |r,wU:7.6,11.11,(32.28,3.26,;30.95,4.04,;30.96,5.58,;29.62,3.28,;28.29,4.05,;26.95,3.29,;25.62,4.07,;24.28,3.3,;22.95,4.08,;21.61,3.31,;20.27,4.08,;21.62,1.78,;20.28,1.01,;20.28,-.53,;21.53,-1.44,;21.05,-2.91,;19.51,-2.9,;18.47,-4.05,;16.96,-3.72,;15.92,-4.86,;16.5,-2.25,;17.53,-1.11,;19.03,-1.44,;22.94,1,;24.27,1.76,;25.6,.98,)|
NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1 |c:20,t:1|
NC1=Nc2c(Cl)cccc2CN1 |t:1|
NC1=Nc2c(F)cccc2CN1 |t:1|
NC1=Nc2cc(Cl)ccc2CN1 |t:1|
NC1=Nc2cc(F)ccc2CN1 |t:1|
NC1=Nc2ccc(Cl)c(Cl)c2CN1 |t:1|
NC1=Nc2ccc(Cl)cc2CN1 |t:1|
NC1=Nc2ccc(F)cc2CN1 |t:1|
NC1=Nc2cccc(Cl)c2CN1 |t:1|
NC1=Nc2cccc(F)c2CN1 |t:1|
NC1=Nc2ccccc2CN1 |t:1|
NCC(O)c1ccc(O)c(O)c1
NCCc1c[nH]c2ccc(O)cc12
NCCc1c[nH]c2ccc(cc12)C(N)=O
NCCc1ccc(O)c(O)c1
NCCc1cccc2n(ccc12)S(=O)(=O)c1ccccc1
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|
Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2OCCOc12
Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12
Nc1nc(Cl)ncc1-c1c[nH]c2cccc(O)c12
Nc1nccc(n1)-c1c[nH]c2cccc(O)c12
Nc1ncnc2nc(cc(-c3cccc(Br)c3)c12)-c1ccc(nc1)N1CCOCC1
Nn1c(CCCCN2CCN(CC2)c2ccc3ccccc3n2)nc2CCCCc2c1=O
O=C(CCCN1CCc2c(C1)[nH]c1ccccc21)c1ccccc1
O=C(OCc1ccccc1)N1CCc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
O=S1(=O)CCC[C@@H](CNCc2cccc3cccnc23)C1 |r|
O=S1(=O)CC[C@@H](CNCc2cccc3cccnc23)C1 |r|
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CN)cc1)C(=O)CCC1CCCC1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNC2Cc3ccccc3C2)cc1)C(=O)CCC1CCCC1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCOc2ccccc2)cc1)C(=O)CCC1CCCC1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)C1CC1c1ccccc1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)Nc1ccccc1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)\C=C\c1ccccc1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)c1ccccc1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)S(=O)(=O)\C=C\c1ccccc1
OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccn2)cc1)C(=O)CCC1CCCC1
OC(=O)C(F)(F)F.COCCNCc1ccc(cc1)-c1ccc(CN(Cc2cccnc2)C(=O)\C=C\c2ccccc2)cc1
OC(=O)C(F)(F)F.COc1cccc(CCN(Cc2ccc(cc2)-c2ccc(CNCCc3ccccc3)cc2)C(=O)\C=C\c2ccccc2)c1
OC(=O)C(F)(F)F.O=C(CCC1CCCC1)N(CC1CCCCN1)Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1
OC(=O)C(F)(F)F.O=C(N(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)Cc1cccnc1)c1ccc2OCOc2c1
OC(=O)C(F)(F)F.O=C(\C=C\c1ccccc1)N(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)Cc1cccnc1
OC(=O)C(F)(F)F.O=C(\C=C\c1ccccc1)N(Cc1ccc(cc1)-c1ccc(CNCc2ccc3OCOc3c2)cc1)Cc1cccnc1
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN(C)CCN(Cc1ccc(cc1)-c1ccc(CNCCc2ccccc2)cc1)C(=O)CCC1CCCC1
OC(=O)CCCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
OC1(CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F
OC1(CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F
OC1(CCN(CCCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F
OC12C3C4C5C3C(C3C5CC4C13)N2CCc1ccccn1 |TLB:6:7:4.3:9,8:7:5.2:12,4:5:7.11:12,1:11:4.3:9,10:11:5.2:12,3:2:7.11:12,THB:5:4:7.11:9,2:3:7.11:9,13:12:5.2:7.11|
OCC1OC(O)C(Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)C(O)C1O
OCC1OC(Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)C(O)C(O)C1O
OC[C@@H]1CSC(=N1)c1ccccc1O |r,c:5|
OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1)c1ccc(F)cc1
Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(13.25,-26.01,;14.59,-25.24,;14.59,-23.7,;15.92,-22.93,;17.26,-23.7,;17.26,-25.24,;15.93,-26.01,;18.58,-22.93,;19.91,-23.69,;21.23,-22.92,;22.57,-23.69,;21.22,-21.4,;22.56,-20.64,;23.88,-21.41,;22.55,-19.1,;21.22,-18.33,;21.22,-16.79,;19.9,-19.11,;18.57,-18.34,;17.23,-19.1,;15.9,-18.33,;15.9,-16.79,;17.23,-16.02,;18.57,-16.79,;19.91,-16.02,;14.57,-19.09,;14.56,-20.65,;13.21,-21.42,;13.21,-22.96,;11.87,-20.64,;11.88,-19.08,;10.54,-18.32,;9.21,-19.09,;7.87,-18.32,;9.21,-20.64,;10.54,-21.41,;10.54,-22.95,;13.22,-18.3,;19.9,-20.64,;18.58,-21.4,)|
Oc1ccc2cccc(N3CCNCC3)c2c1
Oc1ccccc1-c1nc(C=O)cs1
Oc1ccccc1C1=NC(Cc2c[nH]cn2)C(S1)c1ccccc1 |t:8|
Oc1ccccc1C1=NC(Cc2c[nH]cn2)CS1 |t:8|
Oc1ccccc1N1CCNCC1
[#6]-[#6](-[#6])-[#6](=O)[C@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](/[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](/[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#6]2=O |r,THB:38:37:6.8.14:22.23.29|
[#6]-c1ccc(c2-[#6]-[#7](-[#6]-[#6]-c12)-[#6](=O)\[#7]=[#6](\[#7])-[#7])-c1ncc(F)cc1F
[#6]-c1cnc(-c2ccccc2F)c2cc(ccc12)-[#6](=O)\[#7]=[#6](\[#7])-[#7]
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6](F)-c2c(Cl)ccc(c2-[#6]-1)-c1ccc(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6]-c2c(Cl)ccc(c2-[#6]-1)-c1ccc(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6]-c2c(F)ccc(c2-[#6]-1)-c1cc(F)c(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6]-c2c(F)ccc(c2-[#6]-1)-c1ncc(Cl)cc1Cl
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6]-c2c(F)ccc(c2-[#6]-1)-c1ncc(Cl)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6]-c2c(F)ccc(c2-[#6]-1)-c1ncc(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6]-c2cccc(c2-[#6]-1)-c1cc(F)c(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-[#6]-c2cccc(c2-[#6]-1)-c1ncc(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-c2c(ccc(F)c2C2([#6]-[#6]2)[#6]-1)-[#6]-1-[#6]-[#6]-1
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-c2c(ccc(F)c2C2([#6]-[#6]2)[#6]-1)-c1cc(F)c(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-c2c(ccc(F)c2C2([#6]-[#6]2)[#6]-1)-c1ccc(F)cc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-[#7]-1-[#6]-c2c(ccc(F)c2C2([#6]-[#6]2)[#6]-1)-c1ccccc1F
[#7]\[#6](-[#7])=[#7]\[#6](=O)-c1ccc2c(Cl)cnc(-c3ccc(F)cc3F)c2c1
[#7]\[#6](-[#7])=[#7]\[#6](=O)-c1ccc2c(F)cnc(-c3ccc(F)cc3Cl)c2c1
[#7]\[#6](-[#7])=[#7]\[#6](=O)-c1ccc2c(F)cnc(-c3ccccc3Cl)c2c1
[#7]\[#6](-[#7])=[#7]\[#6](=O)-c1ccc2c(F)cnc(-c3ccccc3F)c2c1
[#7]\[#6](-[#7])=[#7]\[#6](=O)-c1ccc2c(F)cnc(-c3ncc(F)cc3Cl)c2c1
[H][C@@]12CCC[C@@]3([H])N(CCC)CC[C@@]([H])(c4cc5ccc(cc5nc4[C@@H]1CC)C(F)(F)F)[C@]23[H] |r|
[H][C@@]12Cc3c(I)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34 |c:13|
[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34 |c:12|
[H][C@]12CCC[C@@]1([H])N=C(S2)c1ccccc1O |r,c:8|
[H][C@]12CCN(C)[C@]3([H])CCC[C@]([H])([C@@H](Cc4ccccc4)C(=O)C1)[C@@]23[H] |r|
[H][C@]12C[C@@]1(C(=O)OCC)[C@@]1([H])OC(C)(C)O[C@@]1([H])[C@@H]2n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12 |r|