smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)CNS(=O)(=O)CN1 | CC1(C)CNS(=O)(=O)CN1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)CNCCN1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
CC12CC(C1)S(=O)(=O)NO2 | CC12CC(C1)S(=O)(=O)NO2 | true | CC12CCC(C)(C)C(C1)C2 | O=S1(=O)NOC2CC1C2 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
CC(C#N)C1=C(C)SN=C1 | Cc1sncc1C(C)C#N | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.222 | 40.879 | 2.0786 | 3 | 0 | 18 | 36.68 |
ClC1=C(NC=C1)OCC#N | N#CCOc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 156.572 | 36.9107 | 1.57048 | 2 | 1 | 15 | 48.81 |
CC=C1COS(=O)(=O)CO1 | CC=C1COS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | C=C1COS(=O)(=O)CO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
NN=C1SNC(C#C)=C1O | C#Cc1[nH]sc(=NN)c1O | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 155.182 | 38.0199 | -0.4625 | 4 | 3 | 15 | 74.4 |
CNC1=CSC(NC)=C1N | CNc1csc(NC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.242 | 47.8248 | 1.4137 | 4 | 3 | 21 | 50.08 |
COC1C=C(C)OS1(=O)=O | COC1C=C(C)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
OCC1=CC(=C)S(=O)(=O)O1 | C=C1C=C(CO)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=COS1(=O)=O | 162.166 | 34.3136 | -0.2637 | 4 | 1 | 16 | 63.6 |
CN=CN1CCONC1=S | CN=CN1CCONC1=S | true | CCCC1CCCCC1C | S=C1NCCON1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
CCOS(=O)(=O)NC=CC | CC=CNS(=O)(=O)OCC | false | CCCCC(C)(C)CCC | 165.214 | 38.4955 | 0.3909 | 3 | 1 | 21 | 55.4 |
|
CC1=COC2=CSC(O)=C12 | Cc1coc2csc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
C=C1CC(C=O)S(=O)(=O)O1 | C=C1CC(C=O)S(=O)(=O)O1 | true | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)O1 | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
NCC1=CNC(=S)NC=C1 | NCC1=CNC(=S)NC=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=CN1 | 155.226 | 45.1468 | -0.1796 | 2 | 3 | 19 | 50.08 |
CCCC1=NSC=C1CO | CCCc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.0318 | 1.5879 | 3 | 1 | 21 | 33.12 |
CCOC1=CC=NC=C1Cl | CCOc1ccncc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.6 | 40.416 | 2.1337 | 2 | 0 | 18 | 22.12 |
NC(=S)NC1=CCC(=C)C1 | C=C1CC=C(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C=C1CC=CC1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
CN(C)C1=NNC(C)=C1Cl | Cc1[nH]nc(N(C)C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 159.62 | 42.6617 | 1.43752 | 2 | 1 | 20 | 31.92 |
CC1(CCO1)S(=O)(=O)NN | CC1(S(=O)(=O)NN)CCO1 | false | CCC(C)(C)C1(C)CCC1 | C1COC1 | 166.202 | 35.2169 | -1.084 | 4 | 2 | 20 | 81.42 |
NC1=CC(O)=C(Cl)C(N)=N1 | Nc1cc(O)c(Cl)c(N)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 159.576 | 39.7366 | 0.605 | 4 | 3 | 16 | 85.16 |
OC1=C2C3CC3NC2=NS1 | Oc1snc2c1C1CC1N2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1CC1N2 | 154.194 | 38.5475 | 1.1301 | 4 | 2 | 16 | 45.15 |
CN1C=C(Cl)C(CC#C)=C1 | C#CCc1cn(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 153.612 | 42.96 | 1.8542 | 1 | 0 | 18 | 4.93 |
NN=C(CS(N)(=O)=O)C=C | C=CC(CS(N)(=O)=O)=NN | false | CCC(CC)CC(C)(C)C | 163.202 | 39.7936 | -1.2244 | 4 | 2 | 19 | 98.54 |
|
CCC(=N)N1N=CSC1=O | CCC(=N)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 157.198 | 39.7897 | 0.54017 | 5 | 1 | 17 | 58.74 |
CC(C)(O)C1=CN=C(N)S1 | CC(C)(O)c1cnc(N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 158.226 | 41.7712 | 0.9527 | 4 | 2 | 20 | 59.14 |
COC1=CCC(=O)S1(=O)=O | COC1=CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CC=CS1(=O)=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CN(C)C(=S)NCC1CC1 | CN(C)C(=S)NCC1CC1 | true | CC(C)C(C)CCC1CC1 | C1CC1 | 158.27 | 47.0117 | 0.8325 | 1 | 1 | 24 | 15.27 |
O=C1CNC2=C(C1)N=CS2 | O=C1CNc2scnc2C1 | false | CC1CCC2CCCC2C1 | O=C1CNc2scnc2C1 | 154.194 | 39.3147 | 0.6802 | 4 | 1 | 16 | 41.99 |
OCC1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1CO | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 157.194 | 40.9535 | 0.5717 | 3 | 2 | 17 | 53.09 |
OC1=CC=CC2=C1SC=C2 | Oc1cccc2ccsc12 | false | CC1CCCC2CCCC12 | c1ccc2sccc2c1 | 150.202 | 43.4898 | 2.6069 | 2 | 1 | 16 | 20.23 |
CC1NS(=O)(=O)C(=C)C1=O | C=C1C(=O)C(C)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1C(=O)CNS1(=O)=O | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
S1C=C(C=N1)C1C=NN=C1 | C1=NN=CC1c1cnsc1 | false | C1CCC(C2CCCC2)C1 | C1=NN=CC1c1cnsc1 | 151.194 | 41.839 | 1.2969 | 4 | 0 | 15 | 37.61 |
CC1NC(=S)NC1CC=C | C=CCC1NC(=S)NC1C | false | CCCC1CC(C)CC1C | S=C1NCCN1 | 156.254 | 46.9334 | 0.7973 | 1 | 2 | 22 | 24.06 |
CC1C(=C)CC2=C1N=NS2 | C=C1Cc2snnc2C1C | false | CC1CC2CCCC2C1C | C=C1Cc2nnsc2C1 | 152.222 | 41.168 | 1.7539 | 3 | 0 | 18 | 25.78 |
CN1N=CC2CS(=O)(=O)C12 | CN1N=CC2CS(=O)(=O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2C=NNC21 | 160.198 | 37.3198 | -0.7117 | 4 | 0 | 18 | 49.74 |
C=C1NC(=N)C2=C1C=NS2 | C=C1NC(=N)c2sncc21 | false | CC1CC(C)C2CCCC12 | C=C1NC(=N)c2sncc21 | 151.194 | 41.1124 | 1.04237 | 3 | 2 | 15 | 48.77 |
ClC1=CN2C=CON2C1=N | N=c1c(Cl)cn2ccon12 | false | CC1CC2CCCC2C1C | N=c1ccn2ccon12 | 157.56 | 33.9767 | 0.76467 | 4 | 1 | 14 | 45.81 |
NC1=CS(=O)(=O)CCCN1 | NC1=CS(=O)(=O)CCCN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNCCC1 | 162.214 | 38.6769 | -0.8479 | 4 | 2 | 20 | 72.19 |
NC1=NSC(CC=C)=C1N | C=CCc1snc(N)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 155.226 | 44.8398 | 1.036 | 4 | 2 | 19 | 64.93 |
O=C1N2CC2C2=C1C=CS2 | O=C1c2ccsc2C2CN12 | false | CC1C2CCCC2C2CC12 | O=C1c2ccsc2C2CN12 | 151.19 | 38.0965 | 1.2586 | 2 | 0 | 15 | 20.08 |
C#CC1=CN2SC=NC2=C1 | C#Cc1cc2ncsn2c1 | false | CCC1CC2CCCC2C1 | c1cc2ncsn2c1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
CNC1CN2SC(=O)C=C12 | CNC1Cn2sc(=O)cc21 | false | CCC1CC2CC(C)CC12 | O=c1cc2n(s1)CC2 | 156.21 | 40.3797 | 0.1839 | 4 | 1 | 18 | 34.03 |
NC1CC(=C)C2=C1SC=C2 | C=C1CC(N)c2sccc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2sccc21 | 151.234 | 44.8984 | 2.1648 | 2 | 1 | 19 | 26.02 |
NCC1=CSC(CCO)=C1 | NCc1csc(CCO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 43.0002 | 0.7416 | 3 | 2 | 21 | 46.25 |
CC1=C(N=CS1)C(O)C=O | Cc1scnc1C(O)C=O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.194 | 37.8748 | 0.68382 | 4 | 1 | 17 | 50.19 |
O=S1(=O)OCCCC=CO1 | O=S1(=O)OC=CCCCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)OC=CCCCO1 | 164.182 | 34.3308 | 0.5719 | 4 | 0 | 18 | 52.6 |
NC(=S)N1CC=CC(=C)C1 | C=C1C=CCN(C(N)=S)C1 | false | CC1CCCC(C(C)C)C1 | C=C1C=CCNC1 | 154.238 | 46.6384 | 0.658 | 1 | 1 | 20 | 29.26 |
CCC(O)CC1=CN=CS1 | CCC(O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.238 | 42.1158 | 1.4565 | 3 | 1 | 21 | 33.12 |
CC=CC1=CSC(C=O)=C1 | CC=Cc1csc(C=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 44.4145 | 2.5937 | 2 | 0 | 18 | 17.07 |
CN1C=C(SC1=O)C1CO1 | Cn1cc(C2CO2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1[nH]cc(C2CO2)s1 | 157.194 | 38.253 | 0.5181 | 4 | 0 | 17 | 34.53 |
CC(C=C)C1=CC(O)=CS1 | C=CC(C)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 44.5958 | 2.7432 | 2 | 1 | 20 | 20.23 |
CCC(=N)NC1=NC=CS1 | CCC(=N)Nc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 43.7544 | 1.94227 | 3 | 2 | 19 | 48.77 |
CC(=C)CNC1=NSN=C1 | C=C(C)CNc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
NN1C=C(O)C2=C1C=NS2 | Nn1cc(O)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1cc2sncc2[nH]1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
CC1=C(Cl)C=C2CCON12 | Cc1c(Cl)cc2n1OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)OCC2 | 157.6 | 39.33 | 1.43462 | 2 | 0 | 18 | 14.16 |
CNN(C1CC1)S(N)(=O)=O | CNN(C1CC1)S(N)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.43 |
CNN1C(=O)SC(N)=C1C | CNn1c(C)c(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 159.214 | 43.0131 | -0.02628 | 5 | 2 | 19 | 60.05 |
CC#CC1=C(N)SC(=O)S1 | CC#Cc1sc(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1sccs1 | 171.246 | 45.4304 | 1.1234 | 4 | 1 | 15 | 43.09 |
C=C(C=O)N1SC=CC1=N | C=C(C=O)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 154.194 | 39.5577 | 0.69867 | 4 | 1 | 16 | 45.85 |
O=S1(=O)C2NC1C(=C2)C#N | N#CC1=CC2NC1S2(=O)=O | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2C=CC1N2 | 156.166 | 33.3275 | -0.87982 | 4 | 1 | 14 | 69.96 |
C#CC1NC1C1=CC=CS1 | C#CC1NC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CN2)c1 | 149.218 | 42.8167 | 1.3942 | 2 | 1 | 17 | 21.94 |
ClC1=CSC(CNC=O)=C1 | O=CNCc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 175.64 | 42.2327 | 1.6475 | 2 | 1 | 16 | 29.1 |
NC=CS(=O)(=O)N1CCC1 | NC=CS(=O)(=O)N1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 162.214 | 38.4372 | -0.5482 | 3 | 1 | 20 | 63.4 |
CC=C1C(C)NC(=S)N1O | CC=C1C(C)NC(=S)N1O | true | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
NC(=S)NC=CCCC=C | C=CCCC=CNC(N)=S | false | CCCCCCCC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 |
|
C=CC1=NC2=C(N1)SC=N2 | C=Cc1nc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2[nH]1 | 151.194 | 41.8567 | 1.6624 | 3 | 1 | 15 | 41.57 |
CC=C(CC=C)S(O)(=O)=O | C=CCC(=CC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 |
|
C=NNCC1CCS1(=O)=O | C=NNCC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 162.214 | 39.7435 | -0.6213 | 4 | 1 | 20 | 58.53 |
CC(CNNC(N)=S)C#C | C#CC(C)CNNC(N)=S | false | CCC(C)CCCC(C)C | 157.242 | 45.9208 | -0.4065 | 2 | 3 | 21 | 50.08 |
|
CC(=C)S(=O)(=O)NCC#C | C#CCNS(=O)(=O)C(=C)C | false | CCCCC(C)(C)C(C)C | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 |
|
CCC1=CSC2=C1C=NO2 | CCc1csc2oncc12 | false | CCC1CCC2CCCC12 | c1cc2cnoc2s1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CNN1CC(C)(O)S1(=O)=O | CNN1CC(C)(O)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.3093 | -1.5253 | 4 | 2 | 20 | 69.64 |
CC(CC(C)=O)S(O)(=O)=O | CC(=O)CC(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 166.198 | 36.3086 | 0.2418 | 3 | 1 | 20 | 71.44 |
|
NNS(=O)(=O)C(C#C)C#C | C#CC(C#C)S(=O)(=O)NN | false | CCC(CC)C(C)(C)CC | 158.182 | 37.6969 | -1.5855 | 3 | 2 | 16 | 72.19 |
|
NC1=CS(=O)(=O)CC(=C)C1 | C=C1CC(N)=CS(=O)(=O)C1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CC=CS(=O)(=O)C1 | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
CNNS(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)NNC | false | CCCC(C)(C)C(C)CC | 164.186 | 35.955 | -2.0082 | 4 | 3 | 18 | 78.43 |
|
NC1=NSC(CC=O)=C1N | Nc1nsc(CC=O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.198 | 40.7068 | 0.0489 | 5 | 2 | 17 | 82 |
CC1=CC(=C)S(=O)(=O)C1=C | C=C1C=C(C)C(=C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C=CC(=C)S1(=O)=O | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
NCC#CC1=CSC(=O)N1 | NCC#Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 40.8721 | -0.2534 | 3 | 2 | 16 | 58.88 |
CCC#CC1=NSC=C1C | CCC#Cc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 151.234 | 44.02 | 2.21302 | 2 | 0 | 19 | 12.89 |
CCC1=C(NC=C1Cl)OC | CCc1c(Cl)c[nH]c1OC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.616 | 41.7327 | 2.2391 | 1 | 1 | 20 | 25.02 |
NC1CCC1C1=NSN=C1 | NC1CCC1c1cnsn1 | false | CC1CCC1C1CCCC1 | c1nsnc1C1CCC1 | 155.226 | 39.8594 | 0.7428 | 4 | 1 | 19 | 51.8 |
CNCC(C#C)S(C)(=O)=O | C#CC(CNC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.226 | 41.3915 | -0.7478 | 3 | 1 | 21 | 46.17 |
|
COC1=C(SC=C1)C=CO | COc1ccsc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 42.5338 | 2.2854 | 3 | 1 | 18 | 29.46 |
CCCN(C=C)C(=S)NN | C=CN(CCC)C(=S)NN | false | CCCC(CC)C(C)CC | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 |
|
OC1C2NC(C1=C)S2(=O)=O | C=C1C(O)C2NC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | C=C1CC2NC1S2(=O)=O | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 66.4 |
ON1SC=C2CC(=N)N=C12 | N=C1CC2=CSN(O)C2=N1 | false | CC1CC2CCC(C)C2C1 | N=C1CC2=CSNC2=N1 | 155.182 | 39.0782 | 1.00277 | 4 | 2 | 15 | 59.68 |
ClC1=C(SC=C1)C1CNC1 | Clc1ccsc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1csc(C2CNC2)c1 | 173.668 | 44.9397 | 2.0883 | 2 | 1 | 18 | 12.03 |
NS(=O)(=O)N1CCC2CC12 | NS(=O)(=O)N1CCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CC2N1 | 162.214 | 36.3252 | -0.7159 | 2 | 1 | 20 | 63.4 |
CC(O)C1=CSC(=N1)C#C | C#Cc1nc(C(C)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.206 | 40.6828 | 1.1777 | 3 | 1 | 17 | 33.12 |
CC#CC(N)=CS(O)(=O)=O | CC#CC(N)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 161.182 | 37.269 | -0.3024 | 3 | 2 | 17 | 80.39 |
|
ClC1=CN(C=C1)C(=N)C#C | C#CC(=N)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 152.584 | 41.3997 | 1.60007 | 2 | 1 | 15 | 28.78 |
O=S1(=O)CNN=CC2OC12 | O=S1(=O)CNN=CC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CNN=CC2OC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 71.06 |
O=CC1CS(=O)(=O)C=CN1 | O=CC1CS(=O)(=O)C=CN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 161.182 | 35.9145 | -0.9569 | 4 | 1 | 17 | 63.24 |
COC1=CC=NC(N)=C1Cl | COc1ccnc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
C1OCC(=C1)C1=CSC=N1 | C1=C(c2cscn2)COC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cscn2)COC1 | 153.206 | 40.91 | 1.5567 | 3 | 0 | 17 | 22.12 |
CC1=C(O)C2=NSC=C2O1 | Cc1oc2csnc2c1O | false | CC1CC2CCCC2C1C | c1cc2nscc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CC1NC(=S)NNC1C=O | CC1NC(=S)NNC1C=O | true | CCC1CCC(C)CC1C | S=C1NCCNN1 | 159.214 | 41.3191 | -1.0753 | 3 | 3 | 19 | 53.16 |
O=S1(=O)C=CC2=NOCC12 | O=S1(=O)C=CC2=NOCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2=NOCC21 | 159.166 | 35.2348 | -0.3167 | 4 | 0 | 15 | 55.73 |
NCS(=O)(=O)N(O)C1CC1 | NCS(=O)(=O)N(O)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 166.202 | 34.6217 | -0.914 | 4 | 2 | 20 | 83.63 |
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