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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1SN(C=C)C(C)=N1 | C=Cn1sc(=NC)nc1C | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 155.226 | 42.715 | 0.88402 | 4 | 0 | 19 | 30.18 |
CNS(=O)(=O)OC1(C)CC1 | CNS(=O)(=O)OC1(C)CC1 | true | CCC(C)(C)CC1(C)CC1 | C1CC1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CN=CN(O)C1=NSC=C1 | CN=CN(O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 40.7955 | 0.9968 | 4 | 1 | 17 | 48.72 |
NCC1=C(C=CS1)C(N)=O | NCc1sccc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.21 | 40.7283 | 0.3057 | 3 | 2 | 18 | 69.11 |
CCNC1=CC(Cl)=C(N)S1 | CCNc1cc(Cl)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 176.672 | 47.9051 | 2.4155 | 3 | 2 | 19 | 38.05 |
CC(C)(N1CC1)S(N)(=O)=O | CC(C)(N1CC1)S(N)(=O)=O | true | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.17 |
COC1=NC(=N)C(Cl)=CN1 | COc1nc(=N)c(Cl)c[nH]1 | false | CCC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 159.576 | 36.0044 | 0.55117 | 3 | 2 | 16 | 61.76 |
C#CC1=C(SC=N1)N1CC1 | C#Cc1ncsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(N2CC2)s1 | 150.206 | 42.262 | 0.9444 | 3 | 0 | 16 | 15.9 |
CNC(NC(N)=S)=CC#N | CNC(=CC#N)NC(N)=S | false | CCCC(CC)CC(C)C | 156.214 | 42.6768 | -0.59602 | 3 | 3 | 18 | 73.87 | |
CC1=C(C=NS1)C#CC=C | C=CC#Cc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 149.218 | 43.926 | 1.98902 | 2 | 0 | 17 | 12.89 |
C=CNS(=O)(=O)CCC=O | C=CNS(=O)(=O)CCC=O | true | CCCCC(C)(C)CCC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CC(C#C)C1=NC(=N)SN1 | C#CC(C)c1nc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 153.21 | 39.5674 | 0.68737 | 3 | 2 | 17 | 52.53 |
OCC1=C(CC=O)SN=C1 | O=CCc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 37.8048 | 0.3768 | 4 | 1 | 17 | 50.19 |
CS(=O)(=O)CC1CCNC1 | CS(=O)(=O)CC1CCNC1 | true | CC(C)(C)CC1CCCC1 | C1CCNC1 | 163.242 | 40.6875 | -0.3595 | 3 | 1 | 23 | 46.17 |
CCC1(C)NS(=O)(=O)C=C1 | CCC1(C)C=CS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
NC1=CSC(C=NN=C)=C1 | C=NN=Cc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.21 | 45.8744 | 1.3648 | 4 | 1 | 17 | 50.74 |
CCNC1=CC(OC)=NS1 | CCNc1cc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
CC1NC1(C#C)S(N)(=O)=O | C#CC1(S(N)(=O)=O)NC1C | false | CCC1(C(C)(C)C)CC1C | C1CN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 82.1 |
ON1C=C(Cl)C(CC#C)=N1 | C#CCc1nn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 156.572 | 36.9585 | 0.9495 | 3 | 1 | 15 | 38.05 |
NC(=N)C(=C)C1=CC=NS1 | C=C(C(=N)N)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
S1C=C2C(=C1)C1=NSN=C21 | c1scc2c1-c1nsnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1-c1nsnc1-2 | 166.23 | 42.216 | 2.247 | 4 | 0 | 12 | 25.78 |
N#CCN1CC2=NSN=C12 | N#CCN1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Nc2nsnc21 | 152.182 | 36.572 | 0.38168 | 5 | 0 | 14 | 52.81 |
CC1=CC=C(N)C(Cl)=C1C | Cc1ccc(N)c(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 155.628 | 45.3384 | 2.53904 | 1 | 1 | 20 | 26.02 |
CNS(=O)(=O)CC1NC1C | CNS(=O)(=O)CC1NC1C | true | CCC(C)(C)CC1CC1C | C1CN1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 68.11 |
COC(C(C)C)S(O)(=O)=O | COC(C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 168.214 | 37.1836 | 0.5027 | 3 | 1 | 22 | 63.6 | |
CNC1=NC(=CS1)C(C)=O | CNc1nc(C(C)=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
CON1C=C(N)C(Cl)=C1N | COn1cc(N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.7708 | 0.3643 | 4 | 2 | 18 | 66.2 |
N=C1NN=C(S1)C#CC=O | N=c1[nH]nc(C#CC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 153.166 | 35.2614 | -0.49893 | 4 | 2 | 13 | 69.6 |
COCS(=O)(=O)C(C)(C)O | COCS(=O)(=O)C(C)(C)O | true | CCCC(C)(C)C(C)(C)C | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
CC(=C)C1=C(C)OC=C1Cl | C=C(C)c1c(Cl)coc1C | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 156.612 | 43.163 | 3.27452 | 1 | 0 | 19 | 13.14 |
CC(ON=C)C1=CSC=N1 | C=NOC(C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 41.163 | 1.8363 | 4 | 0 | 18 | 34.48 |
CCC12CC(N1)S(=O)(=O)C2 | CCC12CC(N1)S(=O)(=O)C2 | true | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CCC1=NN=C(CC=O)S1 | CCc1nnc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 156.21 | 39.055 | 0.8419 | 4 | 0 | 18 | 42.85 |
NC(=S)N1CC11COC=C1 | NC(=S)N1CC12C=COC2 | false | CC(C)C1CC12CCCC2 | C1=CC2(CN2)CO1 | 156.21 | 41.3144 | -0.1717 | 2 | 1 | 18 | 38.26 |
O=CNC=NC1=CSC=N1 | O=CNC=Nc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.182 | 39.4657 | 0.5489 | 4 | 1 | 15 | 54.35 |
CC1C(=CNS1(=O)=O)C#C | C#CC1=CNS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 157.194 | 38.4335 | -0.175 | 2 | 1 | 17 | 46.17 |
ON1CC2=C(C=CS2)C1=N | N=C1c2ccsc2CN1O | false | CC1CC2CCCC2C1C | N=C1NCc2sccc21 | 154.194 | 38.4772 | 1.27827 | 3 | 2 | 16 | 47.32 |
CC1CC2=C(O1)C(C)=NS2 | Cc1nsc2c1OC(C)C2 | false | CC1CC2CCC(C)C2C1 | c1nsc2c1OCC2 | 155.222 | 40.645 | 1.77492 | 3 | 0 | 19 | 22.12 |
NCCCC1=NC(=O)SN1 | NCCCc1nc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 159.214 | 40.1101 | -0.2773 | 4 | 2 | 19 | 71.77 |
CCC(C)C1=NNC(=O)S1 | CCC(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 158.226 | 41.4407 | 1.3449 | 3 | 1 | 20 | 45.75 |
CONC1=NSN=C1C=C | C=Cc1nsnc1NOC | false | CCCC1CCCC1CC | c1cnsn1 | 157.198 | 40.6317 | 1.1544 | 5 | 1 | 17 | 47.04 |
CCC1OC2=NSC(O)=C12 | CCC1Oc2nsc(O)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1CO2 | 157.194 | 37.4388 | 1.6922 | 4 | 1 | 17 | 42.35 |
CC(N(C)C(N)=S)C(C)=C | C=C(C)C(C)N(C)C(N)=S | false | CC(C)C(C)C(C)C(C)C | 158.27 | 48.8244 | 1.1264 | 1 | 1 | 24 | 29.26 | |
O=C1NS(=O)(=O)CN2CC12 | O=C1NS(=O)(=O)CN2CC12 | true | CC1CC(C)(C)CC2CC12 | O=C1NS(=O)(=O)CN2CC12 | 162.17 | 32.4235 | -1.9123 | 4 | 1 | 16 | 66.25 |
CON1SC(=CC1=N)C#C | C#Cc1cc(=N)n(OC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 154.194 | 38.6027 | 0.06877 | 4 | 1 | 16 | 38.01 |
CC#CC(C)(C)S(O)(=O)=O | CC#CC(C)(C)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 162.21 | 39.0776 | 0.6761 | 2 | 1 | 20 | 54.37 | |
COC(=C)C1CNC(=S)N1 | C=C(OC)C1CNC(=S)N1 | false | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 158.226 | 43.6734 | -0.0072 | 2 | 2 | 20 | 33.29 |
O=S1(=O)CNCCC1C#N | N#CC1CCNCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCCNC1 | 160.198 | 35.8075 | -0.75582 | 4 | 1 | 18 | 69.96 |
CNCC1=C2NCC2=NS1 | CNCc1snc2c1NC2 | false | CCCC1CCC2CCC12 | c1snc2c1NC2 | 155.226 | 42.2044 | 0.788 | 4 | 2 | 19 | 36.95 |
NC1=CS(=O)(=O)C=NOC1 | NC1=CS(=O)(=O)C=NOC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCON=C1 | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
CCON1CC2CN2C1=S | CCON1CC2CN2C1=S | true | CCCC1CC2CC2C1C | S=C1NCC2CN12 | 158.226 | 41.424 | 0.2226 | 2 | 0 | 20 | 15.48 |
NN1CC2(COC2)NC1=S | NN1CC2(COC2)NC1=S | true | CC1CC2(CCC2)CC1C | S=C1NCC2(COC2)N1 | 159.214 | 40.1771 | -1.1808 | 3 | 2 | 19 | 50.52 |
CC1=NN=C(S1)C=CCN | Cc1nnc(C=CCN)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 155.226 | 42.7344 | 0.81842 | 4 | 1 | 19 | 51.8 |
CCNC1=C(C=C)C=CS1 | C=Cc1ccsc1NCC | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
C=C1CC(=O)OCS1(=O)=O | C=C1CC(=O)OCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1CC(=O)OCS1(=O)=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CC(C)C1=NSC(O)=C1C | Cc1c(C(C)C)nsc1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.238 | 42.6048 | 2.28052 | 3 | 1 | 21 | 33.12 |
OS(=O)(=O)CN1C=CN=C1 | O=S(=O)(O)Cn1ccnc1 | false | CC(C)(C)CC1CCCC1 | c1c[nH]cn1 | 162.17 | 33.7756 | -0.2716 | 4 | 1 | 16 | 72.19 |
OC1=CSC=C1CCC=O | O=CCCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 40.3688 | 1.5852 | 3 | 1 | 18 | 37.3 |
CC1N(C)C(=S)NC=C1C | CC1=CNC(=S)N(C)C1C | false | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
O=C1CCN1C1=NC=NS1 | O=C1CCN1c1ncns1 | false | CC1CCC1C1CCCC1 | O=C1CCN1c1ncns1 | 155.182 | 36.879 | 0.2748 | 4 | 0 | 15 | 46.09 |
NC1=C(N)C=C(CC#N)S1 | N#CCc1cc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 153.21 | 42.4608 | 0.97858 | 4 | 2 | 17 | 75.83 |
C=CC1=NC2=C(O1)C=NS2 | C=Cc1nc2sncc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sncc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CCC(=NO)S(=O)(=O)NC | CCC(=NO)S(=O)(=O)NC | true | CCC(CC)C(C)(C)CC | 166.202 | 37.492 | -0.2667 | 4 | 2 | 20 | 78.76 | |
C#CC1=CC2=C(OC=N2)S1 | C#Cc1cc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC1(NC1S(O)(=O)=O)C#C | C#CC1(C)NC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 161.182 | 35.7103 | -0.8046 | 3 | 2 | 17 | 76.31 |
CC(C=O)C1=C(C)N=CS1 | Cc1ncsc1C(C)C=O | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 41.33 | 1.75392 | 3 | 0 | 19 | 29.96 |
CC(N1CC1)C1=CSN=N1 | CC(c1csnn1)N1CC1 | false | CC(C1CCCC1)C1CC1 | c1snnc1CN1CC1 | 155.226 | 39.897 | 0.9147 | 4 | 0 | 19 | 28.79 |
CC1=NC2=C(S1)C1CC1C2 | Cc1nc2c(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)C1CC1C2 | 151.234 | 41.403 | 2.11112 | 2 | 0 | 19 | 12.89 |
OC1C2CC1C1=NSN=C21 | OC1C2CC1c1nsnc12 | false | CC1C2CC1C1CCCC21 | C1C2CC1c1nsnc12 | 154.194 | 36.0148 | 0.4835 | 4 | 1 | 16 | 46.01 |
C=C1C=NNC(=O)S1(=O)=O | C=C1C=NNC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1C=NNC(=O)S1(=O)=O | 160.154 | 35.0835 | -0.3761 | 4 | 1 | 14 | 75.6 |
CC(C)C1(C)CS(=O)(=O)O1 | CC(C)C1(C)CS(=O)(=O)O1 | true | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
OC1C=CN(C=C)S1(=O)=O | C=CN1C=CC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 161.182 | 36.1026 | -0.3926 | 3 | 1 | 17 | 57.61 |
CC(C)=CS(=O)(=O)CCO | CC(C)=CS(=O)(=O)CCO | true | CCCC(C)(C)CC(C)C | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
O=CCOC1CCS1(=O)=O | O=CCOC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CC1=C2N=CC(=O)C2=CS1 | Cc1scc2c1N=CC2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Nc2cscc21 | 151.19 | 41.5385 | 1.95512 | 3 | 0 | 15 | 29.43 |
CC1(NCS1(=O)=O)C1CO1 | CC1(C2CO2)NCS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)CNC1C1CO1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 58.7 |
NCC#CC1=CSC=C1Cl | NCC#Cc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 171.652 | 45.2614 | 1.7117 | 2 | 1 | 16 | 26.02 |
CNS(=O)(=O)N1CC1C#C | C#CC1CN1S(=O)(=O)NC | false | CCC1CC1C(C)(C)CC | C1CN1 | 160.198 | 37.3065 | -1.232 | 2 | 1 | 18 | 49.18 |
CC1=NSC2=C1CC(=C)O2 | C=C1Cc2c(C)nsc2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cnsc2O1 | 153.206 | 40.323 | 1.90012 | 3 | 0 | 17 | 22.12 |
C1C2NCC3=C(SN=N3)C12 | C1NC2CC2c2snnc21 | false | C1CC2CCC3CC3C2C1 | C1NC2CC2c2snnc21 | 153.21 | 37.8947 | 0.4972 | 4 | 1 | 17 | 37.81 |
NS(=O)(=O)CC1CC1C#C | C#CC1CC1CS(N)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CC1 | 159.21 | 38.4042 | -0.4558 | 2 | 1 | 19 | 60.16 |
C=CC#CC1=NSC(=O)N1 | C=CC#Cc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 152.178 | 39.8097 | 0.3689 | 3 | 1 | 14 | 45.75 |
OCC1=COS(=O)(=O)CC1 | O=S1(=O)CCC(CO)=CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CO1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
CCC=C(C)N(N)C(N)=S | CCC=C(C)N(N)C(N)=S | true | CCCC(C)C(C)C(C)C | 159.258 | 46.8598 | 0.7195 | 2 | 2 | 23 | 55.28 | |
OCC1=CC=C(O)C(Cl)=C1 | OCc1ccc(O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 158.584 | 39.0396 | 1.5379 | 2 | 2 | 17 | 40.46 |
CC1=NC(=C)S(=O)(=O)ON1 | C=C1N=C(C)NOS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1N=CNOS1(=O)=O | 162.17 | 35.3895 | -0.2594 | 5 | 1 | 16 | 67.76 |
OC(=O)C1CC2=NSC=C12 | O=C(O)C1Cc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CC2 | 155.178 | 36.1948 | 0.8674 | 3 | 1 | 15 | 50.19 |
CC1=C2SC(=O)SN2C=C1 | Cc1ccn2sc(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1sc2cccn2s1 | 171.246 | 44.158 | 1.73092 | 4 | 0 | 15 | 21.48 |
C#CC1=C2SC=CC2=CO1 | C#Cc1occ2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2cocc2s1 | 148.186 | 42.026 | 2.4756 | 2 | 0 | 14 | 13.14 |
CC1(CC1)ONS(N)(=O)=O | CC1(ONS(N)(=O)=O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 166.202 | 34.9669 | -0.7364 | 3 | 2 | 20 | 81.42 |
CC#CC1=NOC(S1)=NN | CC#Cc1noc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 155.182 | 36.6824 | -0.1181 | 5 | 1 | 15 | 64.41 |
NS(=O)(=O)C1CCN2CC12 | NS(=O)(=O)C1CCN2CC12 | true | CC(C)(C)C1CCC2CC21 | C1CC2CN2C1 | 162.214 | 36.8732 | -1.2686 | 3 | 1 | 20 | 63.17 |
CCC(CC)CS(O)(=O)=O | CCC(CC)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 166.242 | 40.4876 | 1.3104 | 2 | 1 | 24 | 54.37 | |
NC1=C(O)SC=C1C1CN1 | Nc1c(C2CN2)csc1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)cs1 | 156.21 | 41.1399 | 0.6802 | 4 | 3 | 18 | 68.19 |
CN(C)C1=C(N)SC=C1O | CN(C)c1c(O)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 158.226 | 44.7232 | 1.1019 | 4 | 2 | 20 | 49.49 |
CCC#CC=CS(O)(=O)=O | CCC#CC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 | |
OC(=O)C1=C2CNC2=CS1 | O=C(O)c1scc2c1CN2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 155.178 | 38.605 | 1.3718 | 3 | 2 | 15 | 49.33 |
CNCC1=C(NC)C=CS1 | CNCc1sccc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 46.6294 | 1.5092 | 3 | 2 | 22 | 24.06 |
C1NC1C1OC2=NSC=C12 | c1snc2c1C(C1CN1)O2 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1C(C1CN1)O2 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 44.06 |
NC1=C2NC(C=C)C2=CS1 | C=CC1Nc2c1csc2N | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 152.222 | 45.2921 | 1.9829 | 3 | 2 | 18 | 38.05 |
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