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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(OC1=NSC=C1)C=O | CC(C=O)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 38.268 | 1.1093 | 4 | 0 | 17 | 39.19 |
C=CC1OS(=O)(=O)NC1=N | C=CC1OS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1COS(=O)(=O)N1 | 162.17 | 34.8522 | -0.61713 | 4 | 2 | 16 | 79.25 |
O=S1(=O)CON=CCC=C1 | O=S1(=O)C=CCC=NOC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCC=NOC1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CC1(CNC1)C1=NC=NS1 | CC1(c2ncns2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1nsc(C2CNC2)n1 | 155.226 | 40.1307 | 0.399 | 4 | 1 | 19 | 37.81 |
CC1OC1CC1=CSC=N1 | CC1OC1Cc1cscn1 | false | CC1CC1CC1CCCC1 | c1nc(CC2CO2)cs1 | 155.222 | 40.153 | 1.4729 | 3 | 0 | 19 | 25.42 |
NC(=S)N1NCCC1C#C | C#CC1CCNN1C(N)=S | false | CCC1CCCC1C(C)C | C1CNNC1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.29 |
NN1SC(=O)C=C1CC=C | C=CCc1cc(=O)sn1N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 156.21 | 42.6304 | 0.3521 | 4 | 1 | 18 | 48.02 |
CC1=C2C=NSC2=NN1O | Cc1c2cnsc2nn1O | false | CC1CC2CCCC2C1C | c1nsc2n[nH]cc12 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CCC1=NC(=O)N(NC)S1 | CCc1nc(=O)n(NC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ncs[nH]1 | 159.214 | 41.0367 | 0.0405 | 5 | 1 | 19 | 46.92 |
NC1=CN=C(C=O)C=C1Cl | Nc1cnc(C=O)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.572 | 39.0469 | 1.1297 | 3 | 1 | 15 | 55.98 |
O=CCCOS(=O)(=O)C#C | C#CS(=O)(=O)OCCC=O | false | CCCCCC(C)(C)CC | 162.166 | 34.3858 | -0.4875 | 4 | 0 | 16 | 60.44 | |
COC1CC(C)S(=O)(=O)C1 | COC1CC(C)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
CC1CC(C1)S(=O)(=O)C=O | CC1CC(S(=O)(=O)C=O)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 162.21 | 37.8563 | 0.3899 | 3 | 0 | 20 | 51.21 |
COCCC1=NOC=C1Cl | COCCc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 161.588 | 37.093 | 1.5169 | 3 | 0 | 18 | 35.26 |
OC1CCNC=CS1(=O)=O | O=S1(=O)C=CNCCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)C=CNCCC1 | 163.198 | 36.6863 | -0.8159 | 4 | 2 | 19 | 66.4 |
NC1=C(N)C(=O)C(Cl)=CN1 | Nc1[nH]cc(Cl)c(=O)c1N | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]cc1 | 159.576 | 40.8975 | 0.1927 | 3 | 3 | 16 | 84.9 |
CCC1OC(C#N)S1(=O)=O | CCC1OC(C#N)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 161.182 | 33.4848 | 0.01718 | 4 | 0 | 17 | 67.16 |
CCC(CNC(N)=S)=NO | CCC(CNC(N)=S)=NO | true | CCC(CC)CCC(C)C | 161.23 | 44.3006 | 0.0598 | 3 | 3 | 21 | 70.64 | |
CNC1=NSC=C1C(C)N | CNc1nscc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.242 | 44.2631 | 1.2045 | 4 | 2 | 21 | 50.94 |
C=C1C=COC(=O)S1(=O)=O | C=C1C=COC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1C=COC(=O)S1(=O)=O | 160.15 | 33.6808 | 0.5788 | 4 | 0 | 14 | 60.44 |
CC(NCS(O)(=O)=O)C#C | C#CC(C)NCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 163.198 | 37.8463 | -0.557 | 3 | 2 | 19 | 66.4 | |
CCN1C=C(Cl)C(=N1)C#N | CCn1cc(Cl)c(C#N)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 155.588 | 37.626 | 1.42808 | 3 | 0 | 16 | 41.61 |
NC(C1CO1)C1=CN=CS1 | NC(c1cncs1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1ncc(CC2CO2)s1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 51.44 |
O=S1(=O)CC2(C1)OCCO2 | O=S1(=O)CC2(C1)OCCO2 | true | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(C1)OCCO2 | 164.182 | 33.2888 | -0.8421 | 4 | 0 | 18 | 52.6 |
C=CC=CN1SC=CC1=N | C=CC=Cn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 152.222 | 43.6907 | 1.68577 | 3 | 1 | 18 | 28.78 |
CN1CC(C#N)N(C)C1=S | CN1CC(C#N)N(C)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 155.226 | 42.392 | 0.04068 | 2 | 0 | 19 | 30.27 |
CC=C1OS(=O)(=O)OC=C1 | CC=C1C=COS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | C=C1C=COS(=O)(=O)O1 | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
O=S1(=O)NN=CC=CCO1 | O=S1(=O)NN=CC=CCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NN=CC=CCO1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
NCC#CC1=NNC(=O)S1 | NCC#Cc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 155.182 | 38.6671 | -0.8584 | 4 | 2 | 15 | 71.77 |
OC1C2NS(=O)(=O)C1C=C2 | O=S1(=O)NC2C=CC1C2O | false | CC1C2CCC1C(C)(C)C2 | O=S1(=O)NC2C=CC1C2 | 161.182 | 34.7783 | -1.4127 | 3 | 2 | 17 | 66.4 |
O=S1(=O)NC=C2CCC=C12 | O=S1(=O)NC=C2CCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2CCC=C21 | 157.194 | 37.4555 | 0.481 | 2 | 1 | 17 | 46.17 |
C=CS(=O)(=O)C1=NNC=C1 | C=CS(=O)(=O)c1cc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 158.182 | 35.9705 | 0.3269 | 3 | 1 | 16 | 62.82 |
CC1(CNC1=O)NC(N)=S | CC1(NC(N)=S)CNC1=O | false | CC(C)CC1(C)CCC1C | O=C1CCN1 | 159.214 | 41.3358 | -1.2919 | 2 | 3 | 19 | 67.15 |
CC1=C(OC=O)C=C(N)S1 | Cc1sc(N)cc1OC=O | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.194 | 40.1604 | 1.17392 | 4 | 1 | 17 | 52.32 |
CN1C=C(CNC1=S)C#N | CN1C=C(C#N)CNC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 39.06 |
CCOC1=NC(N)=C(N)S1 | CCOc1nc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 159.214 | 42.1078 | 0.7062 | 5 | 2 | 19 | 74.16 |
C1NC1C#CC1=NC=NS1 | C(#CC1CN1)c1ncns1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CN1)c1ncns1 | 151.194 | 38.5777 | -0.1386 | 4 | 1 | 15 | 47.72 |
N1C=C2C3=CSN=C3C2=N1 | c1[nH]nc2c1-c1csnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1[nH]nc2c1-c1csnc1-2 | 149.178 | 38.6897 | 1.5136 | 3 | 1 | 13 | 41.57 |
O=C1C=COC2=CSC=C12 | O=c1ccoc2cscc12 | false | CC1CCCC2CCCC12 | O=c1ccoc2cscc12 | 152.174 | 40.361 | 1.8545 | 3 | 0 | 14 | 30.21 |
C1CC(C1)NC1=CSC=N1 | c1nc(NC2CCC2)cs1 | false | C1CCC(CC2CCC2)C1 | c1nc(NC2CCC2)cs1 | 154.238 | 43.3757 | 2.1075 | 3 | 1 | 20 | 24.92 |
C=CC1CC2=CSN=C2O1 | C=CC1Cc2csnc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCO2 | 153.206 | 40.431 | 1.6326 | 3 | 0 | 17 | 22.12 |
CON1N=CC2=C1SC=N2 | COn1ncc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2cn[nH]c2s1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
CNC(=S)NN=C(C)OC | CNC(=S)NN=C(C)OC | true | CCC(C)CCC(C)CC | 161.23 | 44.9114 | 0.0601 | 3 | 2 | 21 | 45.65 | |
C#CC1=C(N=NS1)C1CN1 | C#Cc1snnc1C1CN1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CN1 | 151.194 | 38.5877 | 0.1637 | 4 | 1 | 15 | 47.72 |
O=CC1=C2SC=CN2C=N1 | O=Cc1ncn2ccsc12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
C1OC2CC3=C(C=CS3)C12 | c1cc2c(s1)CC1OCC21 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)CC1OCC21 | 152.218 | 40.504 | 1.7866 | 2 | 0 | 18 | 9.23 |
OC1C(=C)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(O)C1=C | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)NC1=C | 161.182 | 36.3423 | -0.6923 | 3 | 2 | 17 | 66.4 |
CNN=CCS(=O)(=O)C=C | C=CS(=O)(=O)CC=NNC | false | CCCCCC(C)(C)CC | 162.214 | 41.5355 | -0.2501 | 4 | 1 | 20 | 58.53 | |
CC(N)C1=C(O)SC=C1C | Cc1csc(O)c1C(C)N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.238 | 43.3232 | 1.78182 | 3 | 2 | 21 | 46.25 |
NCC(=C)N1CCS1(=O)=O | C=C(CN)N1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 162.214 | 38.6872 | -0.8958 | 3 | 1 | 20 | 63.4 |
NC1=C2OCCOC2=CS1 | Nc1scc2c1OCCO2 | false | CC1CCC2CCCCC12 | c1scc2c1OCCO2 | 157.194 | 39.7214 | 1.1015 | 4 | 1 | 17 | 44.48 |
NN1C(CO)=CCS1(=O)=O | NN1C(CO)=CCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 164.186 | 34.982 | -1.6183 | 4 | 2 | 18 | 83.63 |
CCN1C=C(SC1=N)C#C | C#Cc1cn(CC)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 152.222 | 41.7727 | 1.03027 | 3 | 1 | 18 | 28.78 |
ClC1=CNC(C2CN2)=C1Cl | Clc1c[nH]c(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CN2)c1 | 177.034 | 41.5564 | 1.9658 | 1 | 2 | 16 | 37.73 |
CNC1(C)C=NOS1(=O)=O | CNC1(C)C=NOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
OCC=CCS(=O)(=O)C#C | C#CS(=O)(=O)CC=CCO | false | CCCCCC(C)(C)CC | 160.194 | 38.8456 | -0.4596 | 3 | 1 | 18 | 54.37 | |
OC(CC=C)C1=CN=NS1 | C=CCC(O)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
COC1=C(C=C)N=C(C)S1 | C=Cc1nc(C)sc1OC | false | CCC1CC(C)CC1CC | c1cscn1 | 155.222 | 43.494 | 2.10312 | 3 | 0 | 19 | 22.12 |
CC1=CS(=O)(=O)C=CCN1 | CC1=CS(=O)(=O)C=CCN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCNC=C1 | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
CCC1=CC(=N)N(NC)S1 | CCc1cc(=N)n(NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 157.242 | 42.8264 | 0.76477 | 4 | 2 | 21 | 40.81 |
CC1=CSC(=N1)C1CCN1 | Cc1csc(C2CCN2)n1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCN2)n1 | 154.238 | 42.2117 | 1.48592 | 3 | 1 | 20 | 24.92 |
O=C1NN=CCCS1(=O)=O | O=C1NN=CCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1NN=CCCS1(=O)=O | 162.17 | 35.4275 | -0.4997 | 4 | 1 | 16 | 75.6 |
CC12CC(C)(C1)S(=O)(=O)N2 | CC12CC(C)(C1)S(=O)(=O)N2 | true | CC12CC(C)(C)C(C)(C1)C2 | O=S1(=O)NC2CC1C2 | 161.226 | 38.0995 | 0.2306 | 2 | 1 | 21 | 46.17 |
COC(=C)C=NNC(N)=S | C=C(C=NNC(N)=S)OC | false | CCC(C)CCCC(C)C | 159.214 | 44.5621 | -0.0345 | 3 | 2 | 19 | 59.64 | |
ClC1=C(C=C)N(C=N)N=C1 | C=Cc1c(Cl)cnn1C=N | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 155.588 | 41.5097 | 1.63467 | 3 | 1 | 16 | 41.67 |
CCOC1=CSC=C1CC | CCOc1cscc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 156.25 | 44.866 | 2.7092 | 2 | 0 | 22 | 9.23 |
CS(=O)(=O)N1CCCC1=O | CS(=O)(=O)N1CCCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCCN1 | 163.198 | 35.7908 | -0.4316 | 3 | 0 | 19 | 54.45 |
CCC1=C(O)SC(O)=C1C | CCc1c(O)sc(O)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.222 | 41.7636 | 2.03012 | 3 | 2 | 20 | 40.46 |
NC(C#C)C1=CSC(=N)N1 | C#CC(N)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 153.21 | 40.2858 | 0.18867 | 3 | 3 | 17 | 65.66 |
CC1(CN1)C(=O)NC(N)=S | CC1(C(=O)NC(N)=S)CN1 | false | CC(C)CC(C)C1(C)CC1 | C1CN1 | 159.214 | 41.3358 | -1.2919 | 3 | 3 | 19 | 77.06 |
CC(C)(N)C(N)S(O)(=O)=O | CC(C)(N)C(N)S(=O)(=O)O | false | CC(C(C)(C)C)C(C)(C)C | 168.218 | 37.7904 | -1.1037 | 4 | 3 | 22 | 106.41 | |
NCCCC1=C(Cl)C=NO1 | NCCCc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 160.604 | 38.8884 | 1.2193 | 3 | 1 | 19 | 52.05 |
CC1CN(O)C(=S)NC1=C | C=C1NC(=S)N(O)CC1C | false | CC1CC(C)C(C)CC1C | C=C1CCNC(=S)N1 | 158.226 | 42.5302 | 0.7155 | 2 | 2 | 20 | 35.5 |
NS(=O)(=O)N1C2CC1C=C2 | NS(=O)(=O)N1C2C=CC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1=CC2CC1N2 | 160.198 | 36.2792 | -0.7974 | 2 | 1 | 18 | 63.4 |
O=S1(=O)C2CC2C2CC1N2 | O=S1(=O)C2CC(N2)C2CC21 | false | CC1(C)C2CC(C2)C2CC21 | O=S1(=O)C2CC(N2)C2CC21 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 46.17 |
OCC1C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C1CO | false | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)C1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
CC1=CN(NC1)C(=S)NO | CC1=CN(C(=S)NO)NC1 | false | CCC(C)C1CCC(C)C1 | C1=CNNC1 | 159.214 | 41.1189 | -0.0259 | 3 | 3 | 19 | 47.53 |
CC=CCC1=NSC(C)=N1 | CC=CCc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
CC(=NN=C)C1=CSC=N1 | C=NN=C(C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.21 | 43.874 | 1.5677 | 4 | 0 | 17 | 37.61 |
CC1=CS(=O)(=O)CC1(C)C | CC1=CS(=O)(=O)CC1(C)C | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)C=CCC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
O=C1NSN=C1N1CCC1 | O=c1[nH]snc1N1CCC1 | false | CC1CCCC1C1CCC1 | O=c1[nH]snc1N1CCC1 | 157.198 | 39.5647 | 0.0415 | 4 | 1 | 17 | 48.99 |
CCN(C)C1=C(N)SC=C1 | CCN(C)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.254 | 47.6754 | 1.7864 | 3 | 1 | 22 | 29.26 |
OCC1=C2NC=NC2=NS1 | OCc1snc2nc[nH]c12 | false | CCC1CCC2CCCC12 | c1nc2nscc2[nH]1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
CC(C)(C=O)C1=CN=CS1 | CC(C)(C=O)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 155.222 | 41.204 | 1.6196 | 3 | 0 | 19 | 29.96 |
ClC1=CN=NC2=C1CC=C2 | Clc1cnnc2c1CC=C2 | false | CC1CCCC2CCCC12 | C1=Cc2nnccc2C1 | 152.584 | 39.78 | 1.6993 | 2 | 0 | 15 | 25.78 |
CCC1=CNC(S1)=NOC | CCc1c[nH]c(=NOC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 158.226 | 40.6197 | 1.1007 | 3 | 1 | 20 | 37.38 |
CC(N)C1=NCS(=O)(=O)N1 | CC(N)C1=NCS(=O)(=O)N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CN=CN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
OCC1=CSC2=C1OC=N2 | OCc1csc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2sccc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CC1C2CN2C(C)S1(=O)=O | CC1C2CN2C(C)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2CN2C1 | 161.226 | 38.3378 | -0.1665 | 3 | 0 | 21 | 37.15 |
CC1(C)CCNC(=S)NO1 | CC1(C)CCNC(=S)NO1 | true | CC1CCCC(C)(C)CC1 | S=C1NCCCON1 | 160.242 | 43.5174 | 0.5644 | 2 | 2 | 22 | 33.29 |
CS(=O)(=O)C=CC(=O)CO | CS(=O)(=O)C=CC(=O)CO | true | CCC(C)CCC(C)(C)C | 164.182 | 36.0766 | -0.8939 | 4 | 1 | 18 | 71.44 | |
COC(CO)=CS(C)(=O)=O | COC(=CS(C)(=O)=O)CO | false | CCC(CC)CC(C)(C)C | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 | |
OCS(=O)(=O)C1CC=CC1 | O=S(=O)(CO)C1CC=CC1 | false | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CN1SC(=NN=C)C(Cl)=C1 | C=NN=c1sn(C)cc1Cl | false | CCCC1CC(C)CC1C | N=c1cc[nH]s1 | 175.644 | 43.412 | 1.2563 | 4 | 0 | 16 | 29.65 |
CS(=O)(=O)CC#CCCO | CS(=O)(=O)CC#CCCO | true | CCCCCCC(C)(C)C | 162.21 | 39.1896 | -0.5832 | 3 | 1 | 20 | 54.37 | |
NS(=O)(=O)C1CC1CC=O | NS(=O)(=O)C1CC1CC=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 163.198 | 35.6832 | -0.7476 | 3 | 1 | 19 | 77.23 |
O=S1(=O)C2CC1NC=NC2 | O=S1(=O)C2CN=CNC1C2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CN=CNC1C2 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
NC(=N)OC1CCS1(=O)=O | N=C(N)OC1CCS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 164.186 | 35.1909 | -0.95893 | 4 | 2 | 18 | 93.24 |
OC1CCN2N=CC(Cl)=C12 | OC1CCn2ncc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(n1)CCC2 | 158.588 | 36.8138 | 0.9736 | 3 | 1 | 17 | 38.05 |
NC1CC(C1)C1=NC=NS1 | NC1CC(c2ncns2)C1 | false | CC1CC(C2CCCC2)C1 | c1nsc(C2CCC2)n1 | 155.226 | 39.8594 | 0.7428 | 4 | 1 | 19 | 51.8 |
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