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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1C=NC(=O)NS1(=O)=O | C=C1C=NC(=O)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1C=NC(=O)NS1(=O)=O | 160.154 | 35.0835 | -0.3761 | 3 | 1 | 14 | 75.6 |
CCC(=C)NS(=O)(=O)CC | C=C(CC)NS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 |
|
NC(C=C)C1=C(N)SC=N1 | C=CC(N)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 155.226 | 43.6518 | 0.9111 | 4 | 2 | 19 | 64.93 |
CC(=NO)C1=CSC(=N)N1 | CC(=NO)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 38.5219 | 0.75387 | 4 | 3 | 17 | 72.23 |
CC1CC2=C(N)SC(O)=C12 | CC1Cc2c(N)sc(O)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 155.222 | 42.5152 | 1.6955 | 3 | 2 | 19 | 46.25 |
C#CC1=NC2=NCCN2S1 | C#CC1=NC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=NC2=NCCN2S1 | 151.194 | 42.867 | 0.3515 | 4 | 0 | 15 | 27.96 |
CN=C1NC2=C(CNC2)S1 | CN=c1[nH]c2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2c(s1)CNC2 | 155.226 | 40.7004 | 0.2099 | 3 | 2 | 19 | 40.18 |
CCC=C1CNC(=S)NC1 | CCC=C1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | C=C1CNC(=S)NC1 | 156.254 | 46.9774 | 0.8005 | 1 | 2 | 22 | 24.06 |
CC1=CC(Cl)=CC(=O)C=C1 | Cc1ccc(=O)cc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | O=c1cccccc1 | 154.596 | 42.459 | 2.00862 | 1 | 0 | 17 | 17.07 |
CN1CC=CCN(N)C1=S | CN1CC=CCN(N)C1=S | true | CC1CCCCC(C)C1C | S=C1NCC=CCN1 | 157.242 | 45.2614 | -0.0514 | 2 | 1 | 21 | 32.5 |
CNC(=S)N(C)CC=CC | CC=CCN(C)C(=S)NC | false | CCCCC(C)C(C)CC | 158.27 | 49.1017 | 0.9986 | 1 | 1 | 24 | 15.27 |
|
CN1CCS(=O)(=O)C11CC1 | CN1CCS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)CCNC12CC2 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.38 |
NC1=C(CC2CO2)SC=N1 | Nc1ncsc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1ncc(CC2CO2)s1 | 156.21 | 39.9704 | 0.6666 | 4 | 1 | 18 | 51.44 |
CC1C(N)C1NC(=S)NO | CC1C(N)C1NC(=S)NO | true | CCC(C)CC1C(C)C1C | C1CC1 | 161.23 | 41.5833 | -0.8147 | 3 | 4 | 21 | 70.31 |
OCCCOS(=O)(=O)C#C | C#CS(=O)(=O)OCCCO | false | CCCCCC(C)(C)CC | 164.182 | 35.4076 | -0.6941 | 4 | 1 | 18 | 63.6 |
|
CCC1=C(Cl)C(SN1)=NC | CCc1[nH]sc(=NC)c1Cl | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 176.672 | 44.5447 | 1.8225 | 2 | 1 | 19 | 28.15 |
OCC1=C(C#C)C(O)=CS1 | C#Cc1c(O)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 39.8416 | 0.9273 | 3 | 2 | 16 | 40.46 |
CC1=CC=C(Cl)C(C)=C1Cl | Cc1ccc(Cl)c(C)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 175.058 | 45.936 | 3.61024 | 0 | 0 | 18 | 0 |
COS(=O)(=O)C(C)C1CC1 | COS(=O)(=O)C(C)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CCC(C)C1=CSC(N)=N1 | CCC(C)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.254 | 45.2324 | 2.2388 | 3 | 1 | 22 | 38.91 |
O=CCNCS(=O)(=O)C#C | C#CS(=O)(=O)CNCC=O | false | CCCCCC(C)(C)CC | 161.182 | 36.6865 | -1.2621 | 4 | 1 | 17 | 63.24 |
|
CC(NCC=C)S(N)(=O)=O | C=CCNC(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 |
|
CCCN(C)C(=S)N(C)N | CCCN(C)C(=S)N(C)N | true | CCCC(C)C(C)C(C)C | 161.274 | 47.4694 | 0.4186 | 2 | 1 | 25 | 32.5 |
|
COC(C)C1=CNC(=O)S1 | COC(C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.3637 | 1.1438 | 3 | 1 | 19 | 42.09 |
NS(=O)(=O)C=NNCC#C | C#CCNN=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 |
|
CC=C(C)C1CS(=O)(=O)O1 | CC=C(C)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC(C)C(N)C1=NSC=C1 | CC(C)C(N)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.254 | 43.8804 | 1.7989 | 3 | 1 | 22 | 38.91 |
CC1=CCNNC(=S)NC1 | CC1=CCNNC(=S)NC1 | true | CC1CCCCC(C)CC1 | S=C1NCC=CCNN1 | 157.242 | 45.4961 | -0.085 | 2 | 3 | 21 | 36.09 |
OCC(=C)C1CS(=O)(=O)O1 | C=C(CO)C1CS(=O)(=O)O1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC(=C)OS(=O)(=O)C=CN | C=C(C)OS(=O)(=O)C=CN | false | CCCC(C)(C)CC(C)C | 163.198 | 38.1462 | 0.2963 | 4 | 1 | 19 | 69.39 |
|
OCC1CNC(=S)N1N=C | C=NN1C(=S)NCC1CO | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 159.214 | 42.8625 | -0.847 | 3 | 2 | 19 | 47.86 |
CC=C(C)S(=O)(=O)C(N)=O | CC=C(C)S(=O)(=O)C(N)=O | true | CCC(C)C(C)(C)C(C)C | 163.198 | 37.9342 | 0.4036 | 3 | 1 | 19 | 77.23 |
|
COC1C(C)N(C)S1(=O)=O | COC1C(C)N(C)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.9418 | -0.3774 | 3 | 0 | 21 | 46.61 |
C#CC(C#C)C1=CN=NS1 | C#CC(C#C)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 148.19 | 40.316 | 0.8881 | 3 | 0 | 14 | 25.78 |
S=C1NCC(C=CN1)C#C | C#CC1C=CNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 152.222 | 45.1994 | 0.2272 | 1 | 2 | 18 | 24.06 |
S=C1NC2CC=CC(C2)N1 | S=C1NC2C=CCC(C2)N1 | false | CC1CC2CCCC(C1)C2 | S=C1NC2C=CCC(C2)N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
COC1=CC(SN1)=NN=C | C=NN=c1cc(OC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.198 | 40.3337 | 0.6011 | 4 | 1 | 17 | 49.74 |
CC1CNC2=NSC(N)=C12 | CC1CNc2nsc(N)c21 | false | CC1CCC2CCC(C)C12 | c1snc2c1CCN2 | 155.226 | 43.4311 | 1.2543 | 4 | 2 | 19 | 50.94 |
NN1C(=O)SC2=C1CC=C2 | Nn1c2c(sc1=O)C=CC2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)C=CC2 | 154.194 | 41.4674 | 0.1929 | 4 | 1 | 16 | 48.02 |
CS(=O)(=O)OC1=CCNC1 | CS(=O)(=O)OC1=CCNC1 | true | CC(C)(C)CC1CCCC1 | C1=CCNC1 | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
CCC1=CC(O)=C(CO)S1 | CCc1cc(O)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 41.2846 | 1.5084 | 3 | 2 | 20 | 40.46 |
COC1=C(Cl)C(C)=CN1N | COc1c(Cl)c(C)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.8814 | 1.17232 | 3 | 1 | 19 | 40.18 |
ONC(=S)N1C2CC1CC2 | ONC(=S)N1C2CCC1C2 | false | CCC(C)C1C2CCC1C2 | C1CC2CC1N2 | 158.226 | 40.7862 | 0.4868 | 2 | 2 | 20 | 35.5 |
O=C1SN(CC2CC2)C=C1 | O=c1ccn(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1ccn(CC2CC2)s1 | 155.222 | 41.303 | 1.3198 | 3 | 0 | 19 | 22 |
CC(CN)OC1=CC=CS1 | CC(CN)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.238 | 43.4634 | 1.4741 | 3 | 1 | 21 | 35.25 |
O=S1(=O)CC=CCC2CC12 | O=S1(=O)CC=CCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CC=CCC2CC21 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CC1CNCC2=C1C=CS2 | CC1CNCc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CNCC2 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 12.03 |
C=C1NS(=O)(=O)NC2CC12 | C=C1NS(=O)(=O)NC2CC12 | true | CC1CC(C)(C)CC2CC12 | C=C1NS(=O)(=O)NC2CC12 | 160.198 | 36.2262 | -0.6738 | 2 | 2 | 18 | 58.2 |
CC12CC(C(=O)O1)S2(=O)=O | CC12CC(C(=O)O1)S2(=O)=O | true | CC1CC2(C)CC1C2(C)C | O=C1OC2CC1S2(=O)=O | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
CC1=NC2=C(NC=C2N)S1 | Cc1nc2c(N)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC=CC1NC(=S)NC=C1 | CC=CC1C=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NC=CCN1 | 154.238 | 46.6114 | 0.9225 | 1 | 2 | 20 | 24.06 |
C=CC1C2CCC1S2(=O)=O | C=CC1C2CCC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2CCC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
NC1=CS(=O)(=O)NC1CO | NC1=CS(=O)(=O)NC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 164.186 | 35.1997 | -1.9196 | 4 | 3 | 18 | 92.42 |
CCC(=CN)S(=O)(=O)NN | CCC(=CN)S(=O)(=O)NN | true | CCC(CC)C(C)(C)CC | 165.218 | 38.8043 | -1.0104 | 4 | 3 | 21 | 98.21 |
|
CC1=CCN2C=C(Cl)C=C12 | CC1=CCn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cccn2C1 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
O=C(N1CC1)C1=CSC=N1 | O=C(c1cscn1)N1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cscn1)N1CC1 | 154.194 | 38.0175 | 0.5989 | 3 | 0 | 16 | 32.97 |
OC1=CC=C(S1)C=CC#C | C#CC=Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.202 | 43.8508 | 2.1001 | 2 | 1 | 16 | 20.23 |
CN(CC1CC1)S(N)(=O)=O | CN(CC1CC1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 164.23 | 38.4612 | -0.4683 | 2 | 1 | 22 | 63.4 |
NCC#CC1=C(O)C=CS1 | NCC#Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 153.206 | 41.9162 | 0.7639 | 3 | 2 | 17 | 46.25 |
CC1=NSC=C1NCCO | Cc1nscc1NCCO | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 42.4265 | 0.85572 | 4 | 2 | 20 | 45.15 |
CCNC=CS(=O)(=O)NO | CCNC=CS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 166.202 | 36.6587 | -0.6243 | 4 | 3 | 20 | 78.43 |
|
NC(=O)NC1CCS1(=O)=O | NC(=O)NC1CCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 164.186 | 34.9109 | -1.2007 | 3 | 2 | 18 | 89.26 |
ClC1=C(COC=C)NC=C1 | C=COCc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 157.6 | 40.7887 | 2.3282 | 1 | 1 | 18 | 25.02 |
CC(C)(CS(O)(=O)=O)C=O | CC(C)(C=O)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 166.198 | 36.2606 | 0.0993 | 3 | 1 | 20 | 71.44 |
|
CC=COCC1=NC=NS1 | CC=COCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 39.512 | 1.5883 | 4 | 0 | 18 | 35.01 |
CS(=O)(=O)OC1=NN=CC1 | CS(=O)(=O)OC1=NN=CC1 | true | CC(C)(C)CC1CCCC1 | C1=NN=CC1 | 162.17 | 36.4728 | -0.2494 | 5 | 0 | 16 | 68.09 |
CC(=NO)C1=CC(C)=NS1 | CC(=NO)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.21 | 40.8485 | 1.64972 | 4 | 1 | 18 | 45.48 |
CN1SC=C2CCCN=C12 | CN1SC=C2CCCN=C21 | false | CC1CCC2CCCCC12 | C1=C2CCCN=C2NS1 | 154.238 | 44.973 | 1.6562 | 3 | 0 | 20 | 15.6 |
NC(=O)C1NC2=CSC=C12 | NC(=O)C1Nc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 154.194 | 39.8771 | 0.7 | 3 | 2 | 16 | 55.12 |
CC1N2NS(=O)(=O)CC12C | CC1N2NS(=O)(=O)CC12C | true | CC1C2CC(C)(C)CC12C | O=S1(=O)CC2CN2N1 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.18 |
O=S1(=O)OCC1C=CC#N | N#CC=CC1COS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
NC1=CC2=C(S1)C=CCC2 | Nc1cc2c(s1)C=CCC2 | false | CC1CC2CCCCC2C1 | C1=Cc2sccc2CC1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CCC1=CC(Cl)=C(NC)O1 | CCc1cc(Cl)c(NC)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 159.616 | 42.6427 | 2.5371 | 2 | 1 | 20 | 25.17 |
OC1=CC2=NC3CC3N2S1 | OC1=CC2=NC3CC3N2S1 | true | CC1CC2CC3CC3C2C1 | C1=CC2=NC3CC3N2S1 | 154.194 | 39.7698 | 0.9026 | 4 | 1 | 16 | 35.83 |
C1C2NC2CC2=C1SN=C2 | c1nsc2c1CC1NC1C2 | false | C1CC2CC3CC3CC2C1 | c1nsc2c1CC1NC1C2 | 152.222 | 40.2337 | 0.5821 | 3 | 1 | 18 | 34.83 |
NN1CCC2CN2S1(=O)=O | NN1CCC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NCCC2CN21 | 163.202 | 34.9242 | -1.5052 | 3 | 1 | 19 | 66.41 |
CS(=O)(=O)COC=CC#C | C#CC=COCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 |
|
O=S1(=O)C=CNC11COC1 | O=S1(=O)C=CNC12COC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=CNC12COC2 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
C#CCC1=C2NCC2=CS1 | C#CCc1scc2c1NC2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 149.218 | 44.1827 | 1.8493 | 2 | 1 | 17 | 12.03 |
CC1=C(O)C2=C(O1)SN=C2 | Cc1oc2sncc2c1O | false | CC1CC2CCCC2C1C | c1cc2cnsc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
S=C1NCC2CCN=CN12 | S=C1NCC2CCN=CN12 | true | CC1CCC2CCCCC12 | S=C1NCC2CCN=CN12 | 155.226 | 44.2037 | -0.0229 | 2 | 1 | 19 | 27.63 |
CC1COC1(C)S(N)(=O)=O | CC1COC1(C)S(N)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1COC1 | 165.214 | 36.6282 | -0.3426 | 3 | 1 | 21 | 69.39 |
NC1COCC2=C1SN=C2 | NC1COCc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1COCC2 | 156.21 | 38.6984 | 0.6731 | 4 | 1 | 18 | 48.14 |
CC1=CC2=C(OC(C)=N2)S1 | Cc1nc2cc(C)sc2o1 | false | CC1CC2CC(C)CC2C1 | c1nc2ccsc2o1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
O=S1(=O)CC=CC2CC2O1 | O=S1(=O)CC=CC2CC2O1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC=CC2CC2O1 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CN1CC=CS(=O)(=O)C=N1 | CN1CC=CS(=O)(=O)C=N1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCNN=C1 | 160.198 | 39.1818 | -0.1964 | 4 | 0 | 18 | 49.74 |
CC12CC(O)C(N1)S2(=O)=O | CC12CC(O)C(N1)S2(=O)=O | true | CC1CC2(C)CC1C2(C)C | O=S1(=O)C2CCC1N2 | 163.198 | 34.8723 | -1.1887 | 4 | 2 | 19 | 66.4 |
OC1=C2OCCN2C=C1Cl | Oc1c(Cl)cn2c1OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCO2 | 159.572 | 36.6018 | 1.2395 | 3 | 1 | 16 | 34.39 |
CCCC1=NSN(C)C1=O | CCCc1nsn(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 158.226 | 41.35 | 0.7943 | 4 | 0 | 20 | 34.89 |
CC(=C)C1CS(=O)(=O)NO1 | C=C(C)C1CS(=O)(=O)NO1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCON1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
O=C1SN=C2NC3CC3N12 | O=c1snc2n1C1CC1N2 | false | CC1CCC2CC3CC3C12 | O=c1snc2n1C1CC1N2 | 155.182 | 37.4387 | 0.0437 | 5 | 1 | 15 | 46.92 |
CNS(=O)(=O)NCC(C)=C | C=C(C)CNS(=O)(=O)NC | false | CCC(C)(C)CCC(C)C | 164.23 | 40.7962 | -0.3837 | 2 | 2 | 22 | 58.2 |
|
CC(=C)S(=O)(=O)C1CC1O | C=C(C)S(=O)(=O)C1CC1O | false | CC1CC1C(C)(C)C(C)C | C1CC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CN1CCN(C=O)S1(=O)=O | CN1CCN(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)NCCN1 | 164.186 | 34.3198 | -1.365 | 3 | 0 | 18 | 57.69 |
COC(C)C1=CSN=C1C | COC(C)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.275 | 2.15892 | 3 | 0 | 21 | 22.12 |
NC1=C(CC=C)SC=C1O | C=CCc1scc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 44.2972 | 1.7644 | 3 | 2 | 19 | 46.25 |
CC(=C)C1=CSC(C)=C1O | C=C(C)c1csc(C)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
CCS(=O)(=O)C1=COC=C1 | CCS(=O)(=O)c1ccoc1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 160.194 | 36.4348 | 1.0732 | 3 | 0 | 18 | 47.28 |
C=C1CCNC2=CSN=C12 | C=C1CCNc2csnc21 | false | CC1CCCC2CCCC12 | C=C1CCNc2csnc21 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
C=CC1CS(=O)(=O)C=CN1 | C=CC1CS(=O)(=O)C=CN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
Subsets and Splits