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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C2C(N)=NSC2=CO1 | Nc1nsc2coc(N)c12 | false | CC1CCC2CCC(C)C12 | c1nsc2cocc12 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CCC(=NOC)S(N)(=O)=O | CCC(=NOC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 37.8422 | -0.3552 | 4 | 1 | 20 | 81.75 |
|
N=CNC1=CN=C(S1)C#N | N#Cc1ncc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.182 | 39.2354 | 1.03375 | 4 | 2 | 14 | 72.56 |
OC1CC(=C)C2=C1SC=C2 | C=C1CC(O)c2sccc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2sccc21 | 152.218 | 42.9298 | 2.1984 | 2 | 1 | 18 | 20.23 |
CC(=NN)C1=NC(O)=CS1 | CC(=NN)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 40.1772 | 0.5314 | 5 | 2 | 17 | 71.5 |
C=CNS(=O)(=O)OCC#C | C#CCOS(=O)(=O)NC=C | false | CCCCC(C)(C)CCC | 161.182 | 37.0375 | -0.3859 | 3 | 1 | 17 | 55.4 |
|
O=C1C=C2NC(=S)NC2=C1 | O=C1C=c2[nH]c(=S)[nH]c2=C1 | false | CC1CC2CC(C)CC2C1 | O=C1C=c2[nH]c(=S)[nH]c2=C1 | 152.178 | 39.1644 | -0.78401 | 2 | 2 | 14 | 48.65 |
CC1(O)CNC2=CSN=C12 | CC1(O)CNc2csnc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1NCC2 | 156.21 | 40.1745 | 0.7761 | 4 | 2 | 18 | 45.15 |
C=CCCC1CS(=O)(=O)C1 | C=CCCC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CC=C(CN)CS(O)(=O)=O | CC=C(CN)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 165.214 | 39.227 | -0.2208 | 3 | 2 | 21 | 80.39 |
|
C1OC1C=CC1=CC=CS1 | C(=CC1CO1)c1cccs1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CO1)c1cccs1 | 152.218 | 43.093 | 2.1601 | 2 | 0 | 18 | 12.53 |
N=C1NC(=S)N2C(C#C)C12 | C#CC1C2C(=N)NC(=S)N12 | false | CCC1C2C(C)CC(C)C12 | N=C1NC(=S)N2CC12 | 151.194 | 41.7084 | -0.46223 | 2 | 2 | 15 | 38.89 |
O=S1(=O)C2OC2C=C1C#N | N#CC1=CC2OC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2OC21 | 157.15 | 31.2768 | -0.45282 | 4 | 0 | 13 | 70.46 |
CC1=C(C)C2=C(OCC2)S1 | Cc1sc2c(c1C)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 154.234 | 42.992 | 2.29984 | 2 | 0 | 20 | 9.23 |
CC1OC(=O)C2=CSN=C12 | CC1OC(=O)c2csnc21 | false | CC1CC(C)C2CCCC12 | O=C1OCc2nscc21 | 155.178 | 35.9445 | 1.3745 | 4 | 0 | 15 | 39.19 |
CC#CC(C)C1=CC=NS1 | CC#CC(C)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
CN1C(C)=CC(Cl)=CC1=O | Cc1cc(Cl)cc(=O)n1C | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 157.6 | 41.43 | 1.34712 | 2 | 0 | 18 | 22 |
CC=C1CCC2=C1C=CS2 | CC=C1CCc2sccc21 | false | CCC1CCC2CCCC12 | C=C1CCc2sccc21 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
COC1=NSC(CC=C)=N1 | C=CCc1nc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.21 | 40.362 | 1.2752 | 4 | 0 | 18 | 35.01 |
CN1C(C=C)C=CNC1=S | C=CC1C=CNC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 154.238 | 46.6217 | 0.8746 | 1 | 1 | 20 | 15.27 |
CN(C)C1=CSN(C)C1=N | CN(C)c1csn(C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 157.242 | 43.4717 | 0.63207 | 4 | 1 | 21 | 32.02 |
CC1(C)OCS(=O)(=O)C1=O | CC1(C)OCS(=O)(=O)C1=O | true | CC1C(C)(C)CCC1(C)C | O=C1COCS1(=O)=O | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CCC1=C(SC=C1)C1CO1 | CCc1ccsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1csc(C2CO2)c1 | 154.234 | 42.39 | 2.3818 | 2 | 0 | 20 | 12.53 |
CNCC(=C)C1=CC=NS1 | C=C(CNC)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 45.0747 | 1.3757 | 3 | 1 | 20 | 24.92 |
C=COC=CC1=CC=NS1 | C=COC=Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 42.43 | 2.2739 | 3 | 0 | 17 | 22.12 |
CCNCCS(=O)(=O)OC | CCNCCS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 167.23 | 39.3395 | -0.4279 | 4 | 1 | 23 | 55.4 |
|
CC1=NCC(=O)NC(=S)N1 | CC1=NCC(=O)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1CN=CNC(=S)N1 | 157.198 | 41.8524 | -0.5909 | 3 | 2 | 17 | 53.49 |
CC1=CN(O)C2=CSN=C12 | Cc1cn(O)c2csnc12 | false | CC1CC(C)C2CCCC12 | c1cc2nscc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC1NCC1C1=CSC=C1 | CC1NCC1c1ccsc1 | false | CC1CCC1C1CCCC1 | c1cc(C2CNC2)cs1 | 153.25 | 44.5247 | 1.8234 | 2 | 1 | 21 | 12.03 |
O=S(=O)(CC1CO1)C1CC1 | O=S(=O)(CC1CO1)C1CC1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(CC1CO1)C1CC1 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 46.67 |
NC=C(CC#C)S(O)(=O)=O | C#CCC(=CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 161.182 | 37.269 | -0.3024 | 3 | 2 | 17 | 80.39 |
|
CC1=C(Cl)C(=N)C=CN=C1 | Cc1cnccc(=N)c1Cl | false | CC1CCCCC(C)C1C | N=c1cccncc1 | 154.6 | 39.8387 | 1.52289 | 2 | 1 | 17 | 36.74 |
ON=C1CN=C2C=CSN12 | ON=C1CN=C2C=CSN21 | false | CCC1CCC2CCCC12 | N=C1CN=C2C=CSN12 | 155.182 | 40.0935 | 0.6637 | 4 | 1 | 15 | 48.19 |
CC1(N)CCC2=C1SC=C2 | CC1(N)CCc2ccsc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)CCC2 | 153.25 | 44.1794 | 1.8682 | 2 | 1 | 21 | 26.02 |
CC=C(C)N(C=C)C(N)=S | C=CN(C(N)=S)C(C)=CC | false | CCC(C)C(CC)C(C)C | 156.254 | 48.2524 | 1.5992 | 1 | 1 | 22 | 29.26 |
|
CC(=O)N1C=CC(Cl)=C1N | CC(=O)n1ccc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 40.1549 | 1.3838 | 3 | 1 | 17 | 48.02 |
CC1=C(NC=O)C(C)=NS1 | Cc1nsc(C)c1NC=O | false | CCCC1C(C)CCC1C | c1cnsc1 | 156.21 | 41.2747 | 1.32824 | 3 | 1 | 18 | 41.99 |
C1ON=C2SNC=C2C=C1 | C1=CC2=CNSC2=NOC1 | false | C1CCC2CCCC2CC1 | C1=CC2=CNSC2=NOC1 | 154.194 | 41.3367 | 1.0216 | 4 | 1 | 16 | 33.62 |
NNC(=S)N1C2CC=CC12 | NNC(=S)N1C2C=CCC21 | false | CCC(C)C1C2CCCC21 | C1=CC2NC2C1 | 155.226 | 43.0931 | -0.2527 | 2 | 2 | 19 | 41.06 |
CCC1=CN=C(S1)C(N)=N | CCc1cnc(C(=N)N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.226 | 42.5081 | 0.98957 | 3 | 2 | 19 | 62.76 |
O1N=CN=C1C1=NSC=C1 | c1noc(-c2ccsn2)n1 | false | C1CCC(C2CCCC2)C1 | c1noc(-c2ccsn2)n1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC(CCO)C1=CN=NS1 | CC(CCO)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 158.226 | 40.0268 | 1.024 | 4 | 1 | 20 | 46.01 |
OCC=CS(=O)(=O)CC#N | N#CCS(=O)(=O)C=CCO | false | CCCCC(C)(C)CCC | 161.182 | 35.6256 | -0.56922 | 4 | 1 | 17 | 78.16 |
|
O=S1(=O)CCC2(CO2)C=C1 | O=S1(=O)C=CC2(CC1)CO2 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)C=CC2(CC1)CO2 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 46.67 |
CC1NC1S(=O)(=O)C(N)=O | CC1NC1S(=O)(=O)C(N)=O | true | CC1CC1C(C)(C)C(C)C | C1CN1 | 164.186 | 34.8889 | -1.2023 | 4 | 2 | 18 | 99.17 |
NS(=O)(=O)CC1=CC=NO1 | NS(=O)(=O)Cc1ccno1 | false | CC(C)(C)CC1CCCC1 | c1cnoc1 | 162.17 | 33.3142 | -0.5369 | 4 | 1 | 16 | 86.19 |
NCCC1=C(CN)SC=C1 | NCCc1ccsc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 44.9688 | 0.708 | 3 | 2 | 22 | 52.04 |
NC(CO)C1=CSN=C1N | Nc1nscc1C(N)CO | false | CCC(C)C1CCCC1C | c1cnsc1 | 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
CC(C)=CS(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)C=C(C)C | false | CC(C)CC(C)(C)C(C)C | 162.21 | 39.0318 | 0.8714 | 3 | 0 | 20 | 51.21 |
|
C=CC1OC=CNS1(=O)=O | C=CC1OC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COC=CN1 | 161.182 | 36.2655 | -0.0807 | 3 | 1 | 17 | 55.4 |
CC1NC1C1=C(C)N=NS1 | Cc1nnsc1C1NC1C | false | CC1CCCC1C1CC1C | c1nnsc1C1CN1 | 155.226 | 39.9847 | 0.87932 | 4 | 1 | 19 | 47.72 |
CC1CC1C1=NOC(=O)S1 | CC1CC1c1noc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1onc(C2CC2)s1 | 157.194 | 37.172 | 1.2197 | 4 | 0 | 17 | 43.1 |
CC1=CC(OCC=O)=CS1 | Cc1cc(OCC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.615 | 1.63422 | 3 | 0 | 18 | 26.3 |
C=C1CNC(C#C)S1(=O)=O | C#CC1NCC(=C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CNCS1(=O)=O | 157.194 | 38.6835 | -0.5226 | 3 | 1 | 17 | 46.17 |
CNC(C#C)C1=CSC=N1 | C#CC(NC)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 152.222 | 42.7477 | 1.0368 | 3 | 1 | 18 | 24.92 |
CCN(C(C)=O)C(=S)NN | CCN(C(C)=O)C(=S)NN | true | CCC(C)C(CC)C(C)C | 161.23 | 42.9821 | -0.397 | 3 | 2 | 21 | 58.36 |
|
S=C1NC=CC2CC=NN12 | S=C1NC=CC2CC=NN12 | true | CC1CCCC2CCCC12 | S=C1NC=CC2CC=NN12 | 153.21 | 43.6097 | 0.4483 | 2 | 1 | 17 | 27.63 |
ON1CC=CC(=C)S1(=O)=O | C=C1C=CCN(O)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1C=CCNS1(=O)=O | 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
NC(=S)N1C2CC1C1OC21 | NC(=S)N1C2CC1C1OC12 | false | CC(C)C1C2CC1C1CC12 | C1C2NC1C1OC21 | 156.21 | 39.4784 | -0.5461 | 2 | 1 | 18 | 41.79 |
O=C1NC2=C(CCOC2)S1 | O=c1[nH]c2c(s1)CCOC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CCOC2 | 157.194 | 38.2997 | 0.5091 | 3 | 1 | 17 | 42.09 |
NC1=C(SC(CO)=C1)C=O | Nc1cc(CO)sc1C=O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
NC(=S)N1NCC(=C1)C#C | C#CC1=CN(C(N)=S)NC1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 153.21 | 43.5431 | -0.4327 | 2 | 2 | 17 | 41.29 |
O=C1CC2=NSC=C2CO1 | O=C1Cc2nscc2CO1 | false | CC1CCC2CCCC2C1 | O=C1Cc2nscc2CO1 | 155.178 | 35.614 | 0.7424 | 4 | 0 | 15 | 39.19 |
ON=C1SC2=C(CCC2)S1 | ON=c1sc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | N=c1sc2c(s1)CCC2 | 173.262 | 41.5705 | 1.5882 | 4 | 1 | 17 | 32.59 |
CC12OCC(C=C1)S2(=O)=O | CC12C=CC(CO1)S2(=O)=O | false | CC12CCC(CC1)C2(C)C | O=S1(=O)C2C=CC1OC2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC1=C(C)C(C)=C(S1)C#C | C#Cc1sc(C)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 150.246 | 46.465 | 2.65466 | 1 | 0 | 20 | 0 |
O=S1(=O)CC2(CCC2)C=C1 | O=S1(=O)C=CC2(CCC2)C1 | false | CC1(C)CCC2(CCC2)C1 | O=S1(=O)C=CC2(CCC2)C1 | 158.222 | 39.2108 | 1.0988 | 2 | 0 | 20 | 34.14 |
CCC1(N)CC1NC(N)=S | CCC1(N)CC1NC(N)=S | true | CCC1(C)CC1CC(C)C | C1CC1 | 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
NC1COC2=C1C(N)=NS2 | Nc1nsc2c1C(N)CO2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCO2 | 157.198 | 38.9498 | 0.1175 | 5 | 2 | 17 | 74.16 |
C=CC1CCNS(=O)(=O)N1 | C=CC1CCNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCCN1 | 162.214 | 38.6602 | -0.6313 | 2 | 2 | 20 | 58.2 |
CC1OCC2=C1C(O)=CS2 | CC1OCc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)COC2 | 156.206 | 39.1878 | 2.0449 | 3 | 1 | 18 | 29.46 |
NC1=C2C(=O)C=NC2=NS1 | Nc1snc2c1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | O=C1C=Nc2nscc21 | 153.166 | 39.0089 | 0.6239 | 5 | 1 | 13 | 68.34 |
O=S1(=O)CCOC=NN=C1 | O=S1(=O)C=NN=COCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=NN=COCC1 | 162.17 | 36.7228 | -0.597 | 5 | 0 | 16 | 68.09 |
CC12CN1C(=S)NC2C=O | CC12CN1C(=S)NC2C=O | true | CCC1CC(C)C2CC12C | S=C1NCC2CN12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
CON1C=CC(Cl)=C1CN | COn1ccc(Cl)c1CN | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 160.604 | 39.8374 | 0.6586 | 3 | 1 | 19 | 40.18 |
CC1C=NNC2=NSC=C12 | CC1C=NNc2nscc21 | false | CC1CCCC2CCCC12 | C1=NNc2nscc2C1 | 153.21 | 42.6437 | 1.6579 | 4 | 1 | 17 | 37.28 |
CC1(CC1)C1=NSC(=O)S1 | CC1(c2nsc(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1snc(C2CC2)s1 | 173.262 | 42.847 | 1.6163 | 4 | 0 | 17 | 29.96 |
CC1=C(Cl)C2=C(S1)N=CS2 | Cc1sc2ncsc2c1Cl | false | CC1CC2CCCC2C1C | c1nc2sccc2s1 | 189.692 | 47.244 | 3.31962 | 3 | 0 | 14 | 12.89 |
CC(C(N)=O)C1=CN=NS1 | CC(C(N)=O)c1cnns1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 157.198 | 37.5184 | 0.1269 | 4 | 1 | 17 | 68.87 |
CC=CCC(=C)NC(N)=S | C=C(CC=CC)NC(N)=S | false | CCCCC(C)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 |
|
CC(C)N1CC(=N)NC1=S | CC(C)N1CC(=N)NC1=S | true | CC1CC(C)C(C(C)C)C1 | N=C1CNC(=S)N1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CS(=O)(=O)C1=CCN=CN1 | CS(=O)(=O)C1=CCN=CN1 | true | CC(C)(C)C1CCCCC1 | C1=CNC=NC1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
O=CC1=CSN2C=NN=C12 | O=Cc1csn2cnnc12 | false | CCC1CCC2CCCC12 | c1cc2nncn2s1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
C1CN(C=N1)C1=NC=CS1 | C1=NCCN1c1nccs1 | false | C1CCC(C2CCCC2)C1 | C1=NCCN1c1nccs1 | 153.21 | 42.819 | 0.9914 | 4 | 0 | 17 | 28.49 |
NS(=O)(=O)CNN=CC#C | C#CC=NNCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 |
|
ON=CC1CCNC(=S)N1 | ON=CC1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCCN1 | 159.214 | 42.4199 | -0.3172 | 3 | 3 | 19 | 56.65 |
CC1(C)OC1CS(C)(=O)=O | CC1(C)OC1CS(C)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CO1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
NC1=CSC(CO)=C1C#C | C#Cc1c(N)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 42.5892 | 0.8039 | 3 | 2 | 17 | 46.25 |
CC1=CSC(C=CCO)=C1 | Cc1csc(C=CCO)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 45.1758 | 2.06202 | 2 | 1 | 20 | 20.23 |
CC1(C)COC2=NSC=C12 | CC1(C)COc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CCO2 | 155.222 | 40.635 | 1.8131 | 3 | 0 | 19 | 22.12 |
NC(=O)CC1=CC(O)=CS1 | NC(=O)Cc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.194 | 38.8822 | 0.4815 | 3 | 2 | 17 | 63.32 |
CCC(O)C1=NC(=N)NS1 | CCC(O)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 159.214 | 37.5702 | 0.39407 | 4 | 3 | 19 | 72.76 |
CC(C(C)=C)C1=NSC=N1 | C=C(C)C(C)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
O=S1(=O)OCC=CC=CO1 | O=S1(=O)OC=CC=CCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)OC=CC=CCO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CC1NC2C1NNS2(=O)=O | CC1NC2C1NNS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)NNC2CNC21 | 163.202 | 35.3649 | -1.8896 | 4 | 3 | 19 | 70.23 |
NC1=CC=C(Cl)C2=C1CC2 | Nc1ccc(Cl)c2c1CC2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CC2 | 153.612 | 43.2724 | 2.0208 | 1 | 1 | 18 | 26.02 |
CC(C)(C)S(=O)(=O)C1CN1 | CC(C)(C)S(=O)(=O)C1CN1 | true | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 56.08 |
CC1=NN=C2CS(=O)(=O)N12 | Cc1nnc2n1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cc2nncn21 | 159.17 | 32.7808 | -0.72198 | 5 | 0 | 15 | 64.85 |
ClC1=C2CS(=O)(=O)N2C=C1 | O=S1(=O)Cc2c(Cl)ccn21 | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2cccn21 | 177.612 | 37.4638 | 0.833 | 3 | 0 | 14 | 39.07 |
CC1COC2=C(O1)SC=N2 | CC1COc2ncsc2O1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)OCCO2 | 157.194 | 37.699 | 1.3028 | 4 | 0 | 17 | 31.35 |
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