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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2C1S(=O)(=O)OC2=C | C=C1OS(=O)(=O)C2C(C)C12 | false | CC1CC(C)(C)C2C(C)C12 | C=C1OS(=O)(=O)C2CC12 | 160.194 | 35.5868 | 0.4946 | 3 | 0 | 18 | 43.37 |
NC1=NC=C(Cl)C(=N1)C#N | N#Cc1nc(N)ncc1Cl | false | CCC1CC(C)CCC1C | c1cncnc1 | 154.56 | 36.1694 | 0.58388 | 4 | 1 | 13 | 75.59 |
CC1C2N1C(C)CS2(=O)=O | CC1CS(=O)(=O)C2C(C)N12 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)CCN2CC21 | 161.226 | 38.3378 | -0.1665 | 3 | 0 | 21 | 37.15 |
CC1(C)C2CN(N)C(=S)N12 | CC1(C)C2CN(N)C(=S)N21 | false | CC1CC2C(C1C)C2(C)C | S=C1NCC2CN12 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.27 |
CC#CC1CN(O)C(=S)N1 | CC#CC1CN(O)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 156.21 | 41.4642 | -0.0424 | 2 | 2 | 18 | 35.5 |
COC=C1NS(=O)(=O)N=C1 | COC=C1C=NS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1C=NS(=O)(=O)N1 | 162.17 | 35.6395 | -0.607 | 3 | 1 | 16 | 67.76 |
C=CS(=O)(=O)C1CNC1=O | C=CS(=O)(=O)C1CNC1=O | true | CCC(C)(C)C1CCC1C | O=C1CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
CC1C2OS(=O)(=O)C(=C)C12 | C=C1C2C(C)C2OS1(=O)=O | false | CC1C2CC(C)(C)C(C)C12 | C=C1C2CC2OS1(=O)=O | 160.194 | 35.5868 | 0.4946 | 3 | 0 | 18 | 43.37 |
NC1=CC2=C(OCCN2)S1 | Nc1cc2c(s1)OCCN2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)OCCN2 | 156.21 | 42.7161 | 1.1346 | 4 | 2 | 18 | 47.28 |
CNC1CC1NS(C)(=O)=O | CNC1CC1NS(C)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 58.2 |
OCC1=C2C=CSC2=NO1 | OCc1onc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2conc2s1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
O=S1(=O)NCC11CCCN1 | O=S1(=O)NCC12CCCN2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12CCCN2 | 162.214 | 36.8902 | -1.0009 | 3 | 2 | 20 | 58.2 |
CCC1NS(=O)(=O)C1C#N | CCC1NS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 160.198 | 35.5355 | -0.40982 | 3 | 1 | 18 | 69.96 |
CC1C(NC(N)=S)C1C=C | C=CC1C(C)C1NC(N)=S | false | CCC1C(C)C1CC(C)C | C1CC1 | 156.254 | 46.5601 | 0.6401 | 1 | 2 | 22 | 38.05 |
CCC(C)=CC1=CSC=N1 | CCC(C)=Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
O=S(=O)(CCC1CC1)C#C | C#CS(=O)(=O)CCC1CC1 | false | CCC(C)(C)CCC1CC1 | C1CC1 | 158.222 | 39.9608 | 0.792 | 2 | 0 | 20 | 34.14 |
COC(C)C1=CC=C(O)S1 | COC(C)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 158.222 | 41.4078 | 2.1611 | 3 | 1 | 20 | 29.46 |
C#CC1=C2CCOC2=NS1 | C#Cc1snc2c1CCO2 | false | CCC1CCC2CCCC12 | c1snc2c1CCO2 | 151.19 | 39.248 | 1.0593 | 3 | 0 | 15 | 22.12 |
CC=NN1CC(=O)NC1=S | CC=NN1CC(=O)NC1=S | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 157.198 | 41.6127 | -0.2912 | 3 | 1 | 17 | 44.7 |
CCC1=NSC(CC=C)=N1 | C=CCc1nc(CC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.238 | 43.188 | 1.829 | 3 | 0 | 20 | 25.78 |
NNC(=S)N(CC#C)C=O | C#CCN(C=O)C(=S)NN | false | CCCC(CC)C(C)CC | 157.198 | 41.5241 | -1.1738 | 3 | 2 | 17 | 58.36 | |
CN1CCS(=O)(=O)C1(C)C | CN1CCS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
CCCC1=CSN=C1CO | CCCc1csnc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.0318 | 1.5879 | 3 | 1 | 21 | 33.12 |
O=CN1CS(=O)(=O)CN=C1 | O=CN1C=NCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CN=CNC1 | 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
CNC(C)C1=NC(=O)SN1 | CNC(C)c1nc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 159.214 | 40.2094 | 0.1118 | 4 | 2 | 19 | 57.78 |
CS(=O)(=O)N(N)C(=O)C#C | C#CC(=O)N(N)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.17 | 34.7102 | -1.7185 | 4 | 1 | 16 | 80.47 | |
CC1=C(C=C(S1)C=C)C#N | C=Cc1cc(C#N)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
COC1=CSC(=N1)C1CC1 | COc1csc(C2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
NS(=O)(=O)NCC1CNC1 | NS(=O)(=O)NCC1CNC1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 165.218 | 37.4696 | -2.0011 | 3 | 3 | 21 | 84.22 |
CC=CC1=C(O)SC(=O)N1 | CC=Cc1[nH]c(=O)sc1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
CCC=CC1=CC(C)=NS1 | CCC=Cc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
ClC1=CNC(C#C)=C1C=C | C#Cc1[nH]cc(Cl)c1C=C | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 151.596 | 43.8287 | 2.2924 | 0 | 1 | 16 | 15.79 |
NCCC1=C(CN)C=CS1 | NCCc1sccc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 44.9688 | 0.708 | 3 | 2 | 22 | 52.04 |
C(NC1=CN=NS1)C1CO1 | c1nnsc1NCC1CO1 | false | C1CCC(CCC2CC2)C1 | c1nnsc1NCC1CO1 | 157.198 | 38.1387 | 0.3488 | 5 | 1 | 17 | 50.34 |
NNC(=S)N1CC1C1CC1 | NNC(=S)N1CC1C1CC1 | true | CCC(C)C1CC1C1CC1 | C1CC1C1CN1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.06 |
CN1OC2CC2CNC1=S | CN1OC2CC2CNC1=S | true | CC1CCC2CC2CC1C | S=C1NCC2CC2ON1 | 158.226 | 41.3437 | 0.1264 | 2 | 1 | 20 | 24.5 |
CC1C(O)CC2=NSC=C12 | CC1c2csnc2CC1O | false | CC1CC2CCCC2C1C | c1snc2c1CCC2 | 155.222 | 40.2398 | 1.1636 | 3 | 1 | 19 | 33.12 |
CCC(=O)OC1=CSC=C1 | CCC(=O)Oc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.206 | 40.245 | 2.0635 | 3 | 0 | 18 | 26.3 |
CC(C)C1=C(N)C(C)=CS1 | Cc1csc(C(C)C)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 155.266 | 47.5574 | 2.76212 | 2 | 1 | 23 | 26.02 |
NC(CC1=CC=CS1)C#C | C#CC(N)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 151.234 | 44.8314 | 1.2511 | 2 | 1 | 19 | 26.02 |
NC(=O)C1=CC=C(S1)C=C | C=Cc1ccc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.206 | 42.9279 | 1.49 | 2 | 1 | 17 | 43.09 |
CON=CNC1=CC=CS1 | CON=CNc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 43.4427 | 1.7497 | 3 | 1 | 18 | 33.62 |
CC1C(OCS1(=O)=O)C=C | C=CC1OCS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCOC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
CC(CCO)=NNC(N)=S | CC(CCO)=NNC(N)=S | true | CCCC(C)CCC(C)C | 161.23 | 44.7329 | -0.4221 | 3 | 3 | 21 | 70.64 | |
CC(N)C1(CC1)NC(N)=S | CC(N)C1(NC(N)=S)CC1 | false | CC(C)CC1(C(C)C)CC1 | C1CC1 | 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
NC(=S)N(O)CC=CC=C | C=CC=CCN(O)C(N)=S | false | CCCCCC(C)C(C)C | 158.226 | 44.6149 | 0.6634 | 2 | 2 | 20 | 49.49 | |
CN(C)CC(N)S(N)(=O)=O | CN(C)CC(N)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 167.234 | 39.6366 | -1.8787 | 4 | 2 | 23 | 89.42 | |
ON=CCOC1=CC=CS1 | ON=CCOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.194 | 40.0925 | 1.5869 | 4 | 1 | 17 | 41.82 |
NN1C=CCS(=O)(=O)N=C1 | NN1C=CCS(=O)(=O)N=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CNC=N1 | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CNC1=CSC2=C1SC=C2 | CNc1csc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2s1 | 169.274 | 49.2487 | 3.0045 | 3 | 1 | 17 | 12.03 |
CC1=CC2=C(C1)NC(=O)S2 | CC1=Cc2sc(=O)[nH]c2C1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)C=CC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
CCC1(CS(=O)(=O)N1)C=C | C=CC1(CC)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
COC(C)C1=NC(=N)NS1 | COC(C)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 159.214 | 37.7434 | 0.65807 | 4 | 2 | 19 | 61.76 |
CCN(CCO)C(=S)NN | CCN(CCO)C(=S)NN | true | CCCC(CC)C(C)CC | 163.246 | 44.2539 | -0.9512 | 3 | 3 | 23 | 61.52 | |
OCC1CS(=O)(=O)C1C=O | O=CC1C(CO)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 164.182 | 34.2146 | -1.4092 | 4 | 1 | 18 | 71.44 |
CC(C)(N)CCNC(N)=S | CC(C)(N)CCNC(N)=S | true | CC(C)CCCC(C)(C)C | 161.274 | 47.6715 | -0.053 | 2 | 3 | 25 | 64.07 | |
CC1OC=CC(O)S1(=O)=O | CC1OC=CC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CC=COC1 | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
CN1C2C=CC1(C)S2(=O)=O | CN1C2C=CC1(C)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2C=CC1N2 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.38 |
C=CC(=C)S(=O)(=O)CC#N | C=CC(=C)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
CC1=CC=NN1C(=S)NO | Cc1ccnn1C(=S)NO | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 157.198 | 39.8822 | 0.30332 | 4 | 2 | 17 | 50.08 |
CCOCCN(N)C(N)=S | CCOCCN(N)C(N)=S | true | CCCCCC(C)C(C)C | 163.246 | 44.1718 | -0.5578 | 3 | 2 | 23 | 64.51 | |
NN1C=C(O)C2=C1SN=C2 | Nn1cc(O)c2cnsc21 | false | CC1CC(C)C2CCCC12 | c1cc2cnsc2[nH]1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
C1CC2=C(SN=C2)C=CO1 | C1=Cc2sncc2CCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2sncc2CCO1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CC(O)C#CC1=NSN=N1 | CC(O)C#Cc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 155.182 | 36.2628 | -0.3346 | 5 | 1 | 15 | 58.9 |
O=S1(=O)CC2=C(CC=C2)N1 | O=S1(=O)CC2=C(CC=C2)N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(CC=C2)N1 | 157.194 | 37.7055 | 0.1334 | 2 | 1 | 17 | 46.17 |
COC(C)C1=C(C)SN=N1 | COC(C)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 158.226 | 40.07 | 1.55392 | 4 | 0 | 20 | 35.01 |
CC1=C(N)C=C(NC=O)S1 | Cc1sc(NC=O)cc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.21 | 43.1551 | 1.20702 | 3 | 2 | 18 | 55.12 |
OC1=CC(Cl)=CC2=C1CN2 | Oc1cc(Cl)cc2c1CN2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CN2 | 155.584 | 40.4435 | 1.9711 | 2 | 2 | 16 | 32.26 |
CN=C1SC(C)=NN1C=O | CN=c1sc(C)nn1C=O | false | CCC1CC(C)CC1CC | N=c1[nH]ncs1 | 157.198 | 38.4765 | -0.17818 | 5 | 0 | 17 | 47.25 |
NN=CC#CC1=NSC=C1 | NN=CC#Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.194 | 41.6714 | 0.4391 | 4 | 1 | 15 | 51.27 |
CCCOC1=NSN=C1N | CCCOc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 159.214 | 40.1074 | 0.9091 | 5 | 1 | 19 | 61.03 |
CC1C2NCS(=O)(=O)C12C | CC1C2NCS(=O)(=O)C12C | true | CC1C2CCC(C)(C)C12C | O=S1(=O)CNC2CC21 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
CNC(=S)N1C=CC=C1C | CNC(=S)n1cccc1C | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 154.238 | 46.2247 | 1.14892 | 2 | 1 | 20 | 16.96 |
CCC(C)S(=O)(=O)NNC | CCC(C)S(=O)(=O)NNC | true | CCCC(C)(C)C(C)CC | 166.246 | 40.8682 | -0.1613 | 3 | 2 | 24 | 58.2 | |
CN1SC(C=O)=C(N)C1=N | Cn1sc(C=O)c(N)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 157.198 | 38.9446 | -0.03923 | 5 | 2 | 17 | 71.87 |
ClC1=C(SN=C1)C=CC#N | N#CC=Cc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 170.624 | 41.771 | 2.33328 | 3 | 0 | 13 | 36.68 |
O=C1NC=CCNS1(=O)=O | O=C1NC=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1NC=CCNS1(=O)=O | 162.17 | 34.5942 | -0.8573 | 3 | 2 | 16 | 75.27 |
NC1=CN(O)C(C=C)=C1Cl | C=Cc1c(Cl)c(N)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.588 | 41.1299 | 1.604 | 3 | 2 | 17 | 51.18 |
CC=C(C=C)C1=CSN=N1 | C=CC(=CC)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC1=CN2CC(=N)N=C2S1 | CC1=CN2CC(=N)N=C2S1 | true | CC1CC2CC(C)CC2C1 | N=C1CN2C=CSC2=N1 | 153.21 | 43.2157 | 1.24337 | 3 | 1 | 17 | 39.45 |
CC1(C)CC=CNS1(=O)=O | CC1(C)CC=CNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCC=CN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
C=C1CCCOCS1(=O)=O | C=C1CCCOCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCCOCS1(=O)=O | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CNC(C(C)C)S(O)(=O)=O | CNC(C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 167.23 | 39.2343 | 0.0757 | 3 | 2 | 23 | 66.4 | |
COS(=O)(=O)CC1COC1 | COS(=O)(=O)CC1COC1 | true | CCC(C)(C)CC1CCC1 | C1COC1 | 166.198 | 35.1048 | -0.391 | 4 | 0 | 20 | 52.6 |
CN1C(=O)SC(C)=C1C=O | Cc1sc(=O)n(C)c1C=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.194 | 39.6845 | 0.56772 | 4 | 0 | 17 | 39.07 |
CC1=C(Cl)C(CC=O)=CN1 | Cc1[nH]cc(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 40.3077 | 1.71792 | 1 | 1 | 18 | 32.86 |
CN=C1SNC=C1NC=O | CN=c1s[nH]cc1NC=O | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.198 | 39.8434 | 0.175 | 3 | 2 | 17 | 57.25 |
NC1=CC=C(Cl)C(N)=C1N | Nc1ccc(Cl)c(N)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.604 | 44.6892 | 1.0866 | 3 | 3 | 18 | 78.06 |
CCCCC(=O)NC(N)=S | CCCCC(=O)NC(N)=S | true | CCCCC(C)CC(C)C | 160.242 | 44.4531 | 0.5364 | 2 | 2 | 22 | 55.12 | |
CNCC1(O)CNS1(=O)=O | CNCC1(O)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 166.202 | 35.799 | -2.1726 | 4 | 3 | 20 | 78.43 |
CN1N2CC2(C)CNC1=S | CN1C(=S)NCC2(C)CN12 | false | CC1CCC2(C)CC2C1C | S=C1NCC2CN2N1 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.28 |
OC1=CSN=C1OCC=C | C=CCOc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 39.4708 | 1.4135 | 4 | 1 | 17 | 42.35 |
N=CN1OCC2=CSN=C12 | N=CN1OCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1CON2 | 155.182 | 38.1657 | 1.00177 | 4 | 1 | 15 | 49.21 |
CC(=N)NCS(=O)(=O)C=C | C=CS(=O)(=O)CNC(C)=N | false | CCC(C)(C)CCC(C)C | 162.214 | 40.5202 | 0.08897 | 3 | 2 | 20 | 70.02 | |
CS(=O)(=O)C1=CCOC1=O | CS(=O)(=O)C1=CCOC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=CCO1 | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
CNC1=C(CN)C(=O)SN1 | CNc1[nH]sc(=O)c1CN | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 159.214 | 42.3778 | -0.0632 | 4 | 3 | 19 | 70.91 |
COS(=O)(=O)C(C)(N)CN | COS(=O)(=O)C(C)(N)CN | true | CCC(C)(C)C(C)(C)CC | 168.218 | 37.5756 | -1.4038 | 5 | 2 | 22 | 95.41 | |
CCC(=C)OS(=O)(=O)OC | C=C(CC)OS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 166.198 | 36.4448 | 0.8179 | 4 | 0 | 20 | 52.6 | |
CCC1=CSC(C)=C1OC | CCc1csc(C)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.25 | 44.986 | 2.62752 | 2 | 0 | 22 | 9.23 |
CC1NS(=O)(=O)C1(N)C=C | C=CC1(N)C(C)NS1(=O)=O | false | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 162.214 | 38.6329 | -0.8511 | 3 | 2 | 20 | 72.19 |
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