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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCN=C(N)S(O)(=O)=O | CCCN=C(N)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.202 | 38.329 | -0.4011 | 3 | 2 | 20 | 92.75 | |
O=CC12CS(=O)(=O)CC1O2 | O=CC12CS(=O)(=O)CC1O2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2OC2C1 | 162.166 | 32.3218 | -1.2487 | 4 | 0 | 16 | 63.74 |
CN1NC(CNC1=S)C#N | CN1NC(C#N)CNC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 156.214 | 40.9004 | -0.79692 | 3 | 2 | 18 | 51.09 |
O1C=CC=C1C1=CC=CS1 | c1coc(-c2cccs2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2cccs2)c1 | 150.202 | 42.021 | 3.0081 | 2 | 0 | 16 | 13.14 |
CC1CC1NC(=S)NC=C | C=CNC(=S)NC1CC1C | false | CCCC(C)CC1CC1C | C1CC1 | 156.254 | 46.6354 | 1.0024 | 1 | 2 | 22 | 24.06 |
NNS(=O)(=O)CC#CC#C | C#CC#CCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 158.182 | 37.7189 | -1.5839 | 3 | 2 | 16 | 72.19 | |
C=C1CNC2=C(C1)SC=N2 | C=C1CNc2ncsc2C1 | false | CC1CCC2CCCC2C1 | C=C1CNc2ncsc2C1 | 152.222 | 43.4477 | 1.6673 | 3 | 1 | 18 | 24.92 |
C(C1CCC1)C1=NSC=N1 | c1nc(CC2CCC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1nc(CC2CCC2)ns1 | 154.238 | 40.954 | 1.8807 | 3 | 0 | 20 | 25.78 |
N#CCN1CC2=CSN=C12 | N#CCN1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 151.194 | 38.777 | 0.98668 | 4 | 0 | 15 | 39.92 |
COC1=CC2=C(C1)N=CS2 | COC1=Cc2scnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2scnc2C1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CN1NC(=O)C2=C1SN=C2 | Cn1[nH]c(=O)c2cnsc21 | false | CC1CC(C)C2CCCC12 | O=c1[nH][nH]c2sncc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CC1C2CC(O)S(=O)(=O)N12 | CC1C2CC(O)S(=O)(=O)N12 | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)CCC2CN21 | 163.198 | 34.6326 | -0.889 | 3 | 1 | 19 | 57.38 |
C1C2C=CC3=C(C=CS3)N12 | C1=CC2CN2c2ccsc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CN2c2ccsc21 | 149.218 | 44.487 | 1.9635 | 2 | 0 | 17 | 3.01 |
CCC(O)C1=NSC=C1C | CCC(O)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.1018 | 1.89492 | 3 | 1 | 21 | 33.12 |
CC1=NC2=C(S1)C(O)=CN2 | Cc1nc2[nH]cc(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2scnc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
CN1C=C2SNC(=O)C2=C1 | Cn1cc2s[nH]c(=O)c2c1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2c[nH]cc12 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CNC(=O)C1=CC(C)=NS1 | CNC(=O)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
NS(=O)(=O)OC1CC=CC1 | NS(=O)(=O)OC1CC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CCCC1 | 163.198 | 36.3542 | -0.0749 | 3 | 1 | 19 | 69.39 |
CC1OS(=O)(=O)C=C1CN | CC1OS(=O)(=O)C=C1CN | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
NC(=O)C#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CC(N)=O | false | CCC(C)(C)CCC(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
CC1NC(=S)NC=CC1N | CC1NC(=S)NC=CC1N | true | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 157.242 | 45.4468 | -0.3064 | 2 | 3 | 21 | 50.08 |
CC(C)C=CCS(O)(=O)=O | CC(C)C=CCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 164.226 | 40.3936 | 1.0864 | 2 | 1 | 22 | 54.37 | |
CC(O)CN(N=C)C(N)=S | C=NN(CC(C)O)C(N)=S | false | CCC(CC(C)C)C(C)C | 161.23 | 44.7212 | -0.4716 | 3 | 2 | 21 | 61.85 | |
COC1=CSC(CC=O)=N1 | COc1csc(CC=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.434 | 0.8931 | 4 | 0 | 17 | 39.19 |
NS(=O)(=O)NC1C=CC=C1 | NS(=O)(=O)NC1C=CC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 160.198 | 38.3109 | -0.7259 | 2 | 2 | 18 | 72.19 |
CC12CC(C1)C1=C2N=NS1 | CC12CC(C1)c1snnc12 | false | CC12CC(C1)C1CCCC12 | C1C2CC1c1snnc12 | 152.222 | 39.236 | 1.6868 | 3 | 0 | 18 | 25.78 |
CNN=C1SNC=C1C#C | C#Cc1c[nH]sc1=NNC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 153.21 | 41.2274 | 0.0926 | 3 | 2 | 17 | 40.18 |
COCC#CC1=CSC=N1 | COCC#Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.868 | 1.141 | 3 | 0 | 17 | 22.12 |
COC(C)(C)C1=CN=CS1 | COC(C)(C)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 157.238 | 42.149 | 2.0246 | 3 | 0 | 21 | 22.12 |
CC(C)NS(=O)(=O)C1CN1 | CC(C)NS(=O)(=O)C1CN1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 164.23 | 38.9822 | -0.7565 | 3 | 2 | 22 | 68.11 |
OCC(C#C)S(=O)(=O)C=C | C#CC(CO)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
CC(C=O)C1=NSN=C1C | Cc1nsnc1C(C)C=O | false | CCC(C)C1CCCC1C | c1cnsn1 | 156.21 | 39.125 | 1.14892 | 4 | 0 | 18 | 42.85 |
C=CN1CS(=O)(=O)CC1=N | C=CN1CS(=O)(=O)CC1=N | true | CCC1CC(C)(C)CC1C | N=C1CS(=O)(=O)CN1 | 160.198 | 38.4165 | -0.20493 | 3 | 1 | 18 | 61.23 |
NC(=S)N1CCC(=O)N=C1 | NC(=S)N1C=NC(=O)CC1 | false | CC1CCC(C(C)C)CC1 | O=C1CCNC=N1 | 157.198 | 41.6074 | -0.5094 | 2 | 1 | 17 | 58.69 |
C=CC1CC2=CNSC2=N1 | C=CC1CC2=CNSC2=N1 | true | CCC1CC2CCCC2C1 | C1=C2CCN=C2SN1 | 152.222 | 44.8467 | 1.4785 | 3 | 1 | 18 | 24.39 |
CCN=C1N(N)OC=C1Cl | CCN=c1c(Cl)con1N | false | CCCC1C(C)CCC1C | N=c1cco[nH]1 | 161.592 | 37.9624 | 0.3689 | 4 | 1 | 18 | 56.45 |
CC(C)S(=O)(=O)C(C)(C)O | CC(C)S(=O)(=O)C(C)(C)O | true | CC(C)C(C)(C)C(C)(C)C | 166.242 | 40.3536 | 0.538 | 3 | 1 | 24 | 54.37 | |
CCN(C)C1=NNC(=O)S1 | CCN(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 41.6787 | 0.2875 | 4 | 1 | 19 | 48.99 |
NC=NC1CS(=O)(=O)C1O | NC=NC1CS(=O)(=O)C1O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 164.186 | 36.261 | -1.9112 | 4 | 2 | 18 | 92.75 |
O=S1(=O)CC=CC2NC2C1 | O=S1(=O)CC=CC2NC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC=CC2NC2C1 | 159.21 | 38.5055 | -0.6886 | 3 | 1 | 19 | 56.08 |
CC(=O)N=C1C=CSN1N | CC(=O)N=c1ccsn1N | false | CC(C)CC1CCCC1C | N=c1ccs[nH]1 | 157.198 | 38.7034 | -0.2894 | 4 | 1 | 17 | 60.38 |
O=CCC1CNC(=S)NC1 | O=CCC1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCCCN1 | 158.226 | 42.7744 | -0.3307 | 2 | 2 | 20 | 41.13 |
CN1C(N)=CC(Cl)=C1C=C | C=Cc1c(Cl)cc(N)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9264 | 1.9037 | 2 | 1 | 19 | 30.95 |
C1COC(O1)C1=CN=CS1 | c1ncc(C2OCCO2)s1 | false | C1CCC(C2CCCC2)C1 | c1ncc(C2OCCO2)s1 | 157.194 | 36.759 | 1.1885 | 4 | 0 | 17 | 31.35 |
CC(O)C1=C(Cl)C(N)=CN1 | CC(O)c1[nH]cc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.8489 | 1.3036 | 2 | 3 | 19 | 62.04 |
CCC1=C(C)SC(O)=C1Cl | CCc1c(C)sc(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 176.668 | 45.1088 | 2.97792 | 2 | 1 | 19 | 20.23 |
C=CC(=C)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=C)C=C | false | CCCC(C)(C)C(C)CC | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 | |
CC12CN1S(=O)(=O)CC=C2 | CC12C=CCS(=O)(=O)N1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)CC=CC2CN21 | 159.21 | 38.0378 | -0.0397 | 2 | 0 | 19 | 37.15 |
CNC1=C(Cl)C=C(O1)C#C | C#Cc1cc(Cl)c(NC)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 155.584 | 41.1997 | 1.956 | 2 | 1 | 16 | 25.17 |
CC=CC1=C(Cl)C(=O)NN1 | CC=Cc1[nH][nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cc[nH][nH]1 | 158.588 | 41.1314 | 1.3895 | 1 | 2 | 17 | 48.65 |
CC1=CN=C(C#N)S1(=O)=O | CC1=CN=C(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CN=C1 | 156.166 | 35.7248 | 0.19818 | 4 | 0 | 14 | 70.29 |
CC(CO)C1=CSC(C)=C1 | Cc1cc(C(C)CO)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.25 | 44.5568 | 2.15232 | 2 | 1 | 22 | 20.23 |
NC1CC11CNS(=O)(=O)N1 | NC1CC12CNS(=O)(=O)N2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)NCC2(CC2)N1 | 163.202 | 35.3816 | -2.1062 | 3 | 3 | 19 | 84.22 |
CCNC(=S)N1CC=CC1 | CCNC(=S)N1CC=CC1 | true | CCCC(C)C1CCCC1 | C1=CCNC1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
CCNS(=O)(=O)NCCN | CCNS(=O)(=O)NCCN | true | CCCCC(C)(C)CCC | 167.234 | 39.6536 | -1.611 | 3 | 3 | 23 | 84.22 | |
CCC1(C)CNC(=S)N1C | CCC1(C)CNC(=S)N1C | true | CCC1(C)CCC(C)C1C | S=C1NCCN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
NC1=C(N)C2=C(OC=C2)S1 | Nc1sc2occc2c1N | false | CC1CC2CCCC2C1C | c1cc2ccsc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
CC(C)NC1=CSC(C)=C1 | Cc1cc(NC(C)C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.266 | 47.8147 | 2.87682 | 2 | 1 | 23 | 12.03 |
CC1CN1CC1=NC=NS1 | CC1CN1Cc1ncns1 | false | CC1CC1CC1CCCC1 | c1nsc(CN2CC2)n1 | 155.226 | 39.781 | 0.7422 | 4 | 0 | 19 | 28.79 |
CCN=C1SC=C(C)N1O | CCN=c1scc(C)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 158.226 | 40.3345 | 1.01592 | 4 | 1 | 20 | 37.52 |
CN(C=O)C1=CN=C(C)S1 | Cc1ncc(N(C)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.318 | 1.04412 | 3 | 0 | 18 | 33.2 |
NC1C=CC2=CSC(O)=C12 | NC1C=Cc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2cscc2C1 | 153.206 | 41.9462 | 1.4803 | 3 | 2 | 17 | 46.25 |
CC=CCOS(=O)(=O)CO | CC=CCOS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
N#CC1=C(SC=C1)C1CC1 | N#Cc1ccsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1csc(C2CC2)c1 | 149.218 | 41.009 | 2.49718 | 2 | 0 | 17 | 23.79 |
CC1=C(C=CCO)C=CS1 | Cc1sccc1C=CCO | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 45.1758 | 2.06202 | 2 | 1 | 20 | 20.23 |
ClC1=CN=CC(=C1)N1CC1 | Clc1cncc(N2CC2)c1 | false | CC1CCCC(C2CC2)C1 | c1cncc(N2CC2)c1 | 154.6 | 41.46 | 1.555 | 2 | 0 | 17 | 15.9 |
CNN=CS(=O)(=O)CCO | CNN=CS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 166.202 | 38.4243 | -1.4438 | 5 | 2 | 20 | 78.76 | |
C=CC=C1OC=CS1(=O)=O | C=CC=C1OC=CS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1OC=CS1(=O)=O | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
O=C1NC2=C(S1)N1CC2C1 | O=c1[nH]c2c(s1)N1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | O=c1[nH]c2c(s1)N1CC2C1 | 154.194 | 39.8937 | 0.3536 | 3 | 1 | 16 | 36.1 |
C1C2CC3=C(NC12)SC=C3 | c1cc2c(s1)NC1CC1C2 | false | C1CC2CC3CC3CC2C1 | c1cc2c(s1)NC1CC1C2 | 151.234 | 43.5407 | 2.1046 | 2 | 1 | 19 | 12.03 |
NC1C(=N)NC2=C1C=CS2 | N=C1Nc2sccc2C1N | false | CC1CC2CCCC2C1C | N=C1Cc2ccsc2N1 | 153.21 | 42.5968 | 1.15067 | 3 | 3 | 17 | 61.9 |
CCOC1=NSC(C=C)=N1 | C=Cc1nc(OCC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
COC1=NSN=C1C(C)N | COc1nsnc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsn1 | 159.214 | 39.0634 | 0.5664 | 5 | 1 | 19 | 61.03 |
O=C1NC(=S)NC=CC=C1 | O=C1C=CC=CNC(=S)N1 | false | CC1CCCCCC(C)C1 | O=C1C=CC=CNC(=S)N1 | 154.194 | 42.1564 | 0.0606 | 2 | 2 | 16 | 41.13 |
C1CC2=C(C=CO1)N=NS2 | C1=Cc2nnsc2CCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2nnsc2CCO1 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
CNC1=C(Cl)C=C(CO)N1 | CNc1[nH]c(CO)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 160.604 | 41.2722 | 1.2021 | 2 | 3 | 19 | 48.05 |
N1C=NC(=N1)C1=CSC=C1 | c1nc(-c2ccsc2)n[nH]1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2ccsc2)n[nH]1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
NCCCOC1=CN=NS1 | NCCCOc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 159.214 | 39.0754 | 0.2657 | 5 | 1 | 19 | 61.03 |
C(CC1=CC=NS1)C1CC1 | c1cc(CCC2CC2)sn1 | false | C1CCC(CCC2CC2)C1 | c1cc(CCC2CC2)sn1 | 153.25 | 43.159 | 2.4857 | 2 | 0 | 21 | 12.89 |
CCC(C(C)O)S(O)(=O)=O | CCC(C(C)O)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 168.214 | 37.3084 | 0.0336 | 3 | 2 | 22 | 74.6 | |
CC(C)C(C=O)S(C)(=O)=O | CC(C)C(C=O)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 164.226 | 39.5338 | 0.2545 | 3 | 0 | 22 | 51.21 | |
CCC1=C(SC=C1)C(N)=N | CCc1ccsc1C(=N)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.238 | 44.7131 | 1.59457 | 2 | 2 | 20 | 49.87 |
ClC1=C2COC(=C)N2N=C1 | C=C1OCc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | C=C1OCc2ccnn21 | 156.572 | 37.356 | 1.4949 | 3 | 0 | 15 | 27.05 |
CCON=CCNC(N)=S | CCON=CCNC(N)=S | true | CCCCCCCC(C)C | 161.23 | 44.9061 | -0.1581 | 3 | 2 | 21 | 59.64 | |
CNS(=O)(=O)N(N)C(C)=C | C=C(C)N(N)S(=O)(=O)NC | false | CCC(C)(C)C(C)C(C)C | 165.218 | 38.8199 | -0.8401 | 3 | 2 | 21 | 75.43 | |
OCC1=CNC2=CSC=C12 | OCc1c[nH]c2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 153.206 | 42.0985 | 1.7217 | 2 | 2 | 17 | 36.02 |
CC(O)CN1SC(=O)C=C1 | CC(O)Cn1ccc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.2598 | 0.2906 | 4 | 1 | 19 | 42.23 |
ClC1=C2OCC=NN2C=C1 | Clc1ccn2c1OCC=N2 | false | CC1CCC2CCCCC12 | C1=Nn2cccc2OC1 | 156.572 | 38.827 | 1.3678 | 3 | 0 | 15 | 26.52 |
OCC12CC1NNS2(=O)=O | O=S1(=O)NNC2CC21CO | false | CCC12CC1CCC2(C)C | O=S1(=O)NNC2CC21 | 164.186 | 33.413 | -2.0726 | 4 | 3 | 18 | 78.43 |
NCC1CC2=C(O1)N=NS2 | NCC1Cc2snnc2O1 | false | CCC1CC2CCCC2C1 | C1Cc2snnc2O1 | 157.198 | 37.0834 | -0.1997 | 5 | 1 | 17 | 61.03 |
NC=NCS(=O)(=O)CCO | NC=NCS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 166.202 | 38.419 | -1.662 | 4 | 2 | 20 | 92.75 | |
O=S1(=O)CCC2C=COC12 | O=S1(=O)CCC2C=COC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2C=COC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
NC1=NSC(=N1)C1CCO1 | Nc1nsc(C2CCO2)n1 | false | CC1CCC(C2CCC2)C1 | c1nsc(C2CCO2)n1 | 157.198 | 37.6314 | 0.5817 | 5 | 1 | 17 | 61.03 |
COCCS(=O)(=O)COC | COCCS(=O)(=O)COC | true | CCCCC(C)(C)CCC | 168.214 | 37.5388 | -0.3485 | 4 | 0 | 22 | 52.6 | |
CN1CC1(C)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)CN1C | false | CCC(C)(C)C1(C)CC1C | C1CN1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.15 |
CC12CC1S(=O)(=O)C=CN2 | CC12CC1S(=O)(=O)C=CN2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)C=CNC2CC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
NCCOCC1=CSC=C1 | NCCOCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.238 | 43.0294 | 1.2234 | 3 | 1 | 21 | 35.25 |
CC(=N)NN1SC(=O)C=C1 | CC(=N)Nn1ccc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.3404 | 0.45047 | 4 | 2 | 17 | 57.88 |
NN1C2CC2C(=O)NC1=S | NN1C(=S)NC(=O)C2CC21 | false | CC1CC(C)C2CC2C1C | O=C1NC(=S)NC2CC12 | 157.198 | 38.6621 | -1.0347 | 3 | 2 | 17 | 58.36 |
CC#CC1CONS1(=O)=O | CC#CC1CONS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCON1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
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