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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC2=C(C=NS2)C1C | CC1Cc2sncc2C1C | false | CC1CC2CCCC2C1C | c1nsc2c1CCC2 | 153.25 | 43.397 | 2.4388 | 2 | 0 | 21 | 12.89 |
CC1NC1C1=CC(=O)NS1 | CC1NC1c1cc(=O)[nH]s1 | false | CC1CCC(C2CC2C)C1 | O=c1cc(C2CN2)s[nH]1 | 156.21 | 40.2784 | 0.4692 | 3 | 2 | 18 | 54.8 |
COC1=CSN=C1NC=N | COc1csnc1NC=N | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 41.0724 | 1.17067 | 4 | 2 | 17 | 58 |
OC12CNC1S(=O)(=O)NC2 | O=S1(=O)NCC2(O)CNC21 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)NCC2CNC21 | 164.186 | 33.663 | -2.4202 | 4 | 3 | 18 | 78.43 |
CC1=CC=C(CCCO)S1 | Cc1ccc(CCCO)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.4628 | 1.98142 | 2 | 1 | 22 | 20.23 |
CC(C#N)N1SN=CC1=N | CC(C#N)n1sncc1=N | false | CCC(C)C1CCCC1C | N=c1cns[nH]1 | 154.198 | 36.2827 | 0.50865 | 5 | 1 | 16 | 65.46 |
O=S1(=O)C=C(C#C)C2CC12 | C#CC1=CS(=O)(=O)C2CC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CC21 | 154.19 | 37.7308 | 0.3204 | 2 | 0 | 16 | 34.14 |
NN=C(NO)C1=CC=CS1 | NN=C(NO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 157.198 | 39.9656 | 0.3472 | 4 | 3 | 17 | 70.64 |
C#CC1=C(C=NS1)C1CN1 | C#Cc1sncc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CN1 | 150.206 | 40.7927 | 0.7687 | 3 | 1 | 16 | 34.83 |
CCC1C2N1C(=S)NC2=O | CCC1C2C(=O)NC(=S)N12 | false | CCC1C2C(C)CC(C)C12 | O=C1NC(=S)N2CC12 | 156.21 | 40.4467 | -0.1361 | 2 | 1 | 18 | 32.11 |
C=NN1CC2CC2S1(=O)=O | C=NN1CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2CC21 | 160.198 | 37.0698 | -0.3641 | 3 | 0 | 18 | 49.74 |
C(OC1=CSN=C1)C1CN1 | c1nscc1OCC1CN1 | false | C1CCC(CCC2CC2)C1 | c1nscc1OCC1CN1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 44.06 |
OC1CCCCNS1(=O)=O | O=S1(=O)NCCCCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCCCCN1 | 165.214 | 36.7803 | -0.5919 | 3 | 2 | 21 | 66.4 |
CNCC1=CC=C(OC)S1 | CNCc1ccc(OC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 43.6347 | 1.4761 | 3 | 1 | 21 | 21.26 |
NS(=O)(=O)C=C1C=CC=N1 | NS(=O)(=O)C=C1C=CC=N1 | true | CC(C)(C)CC1CCCC1 | C=C1C=CC=N1 | 158.182 | 38.8222 | -0.2431 | 3 | 1 | 16 | 72.52 |
NC1CC1(CO)NC(N)=S | NC(=S)NC1(CO)CC1N | false | CCC1(CC(C)C)CC1C | C1CC1 | 161.23 | 42.3303 | -1.7183 | 3 | 4 | 21 | 84.3 |
CC1(CC2=CSC=C12)C#N | CC1(C#N)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 149.218 | 40.988 | 2.08548 | 2 | 0 | 17 | 23.79 |
CNC1=NSN=C1COC | CNc1nsnc1COC | false | CCCC1CCCC1CC | c1cnsn1 | 159.214 | 40.1687 | 0.7262 | 5 | 1 | 19 | 47.04 |
C=CS(=O)(=O)C(=N)NN=C | C=CS(=O)(=O)C(=N)NN=C | true | CCCC(C)C(C)(C)CC | 161.186 | 39.5282 | -0.31533 | 4 | 2 | 17 | 82.38 | |
CCCC1CN1C(=S)NO | CCCC1CN1C(=S)NO | true | CCCC1CC1C(C)CC | C1CN1 | 160.242 | 42.9222 | 0.7344 | 2 | 2 | 22 | 35.27 |
CC(C)CCC1=NN=CS1 | CC(C)CCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 156.254 | 43.068 | 2.1267 | 3 | 0 | 22 | 25.78 |
C#CC1=CCC2=C1N=CS2 | C#CC1=CCc2scnc21 | false | CCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 147.202 | 42.628 | 1.7158 | 2 | 0 | 15 | 12.89 |
CC1=C(C)C(=N)N(S1)C=C | C=Cn1sc(C)c(C)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 154.238 | 44.0247 | 1.74641 | 3 | 1 | 20 | 28.78 |
C=CC1=C(NC=O)N=CS1 | C=Cc1scnc1NC=O | false | CCCC1CCCC1CC | c1cscn1 | 154.194 | 41.8917 | 1.3544 | 3 | 1 | 16 | 41.99 |
CC1CNC2=NSN=C2C1 | CC1CNc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1CNc2nsnc2C1 | 155.226 | 41.2667 | 1.1422 | 4 | 1 | 19 | 37.81 |
CON1C(C)C(C)NC1=S | CON1C(=S)NC(C)C1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 160.242 | 43.5057 | 0.5149 | 2 | 1 | 22 | 24.5 |
CN(C)C(=N)OS(C)(=O)=O | CN(C)C(=N)OS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.202 | 37.3425 | -0.54103 | 4 | 1 | 20 | 70.46 | |
CCC=CCS(=O)(=O)CC | CCC=CCS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
CC1(NS(=O)(=O)C=C1)C=O | CC1(C=O)C=CS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
[O-][N+](=O)C1=CC(=CS1)C#C | C#Cc1csc([N+](=O)[O-])c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.162 | 38.9084 | 1.6376 | 3 | 0 | 13 | 43.14 |
CNS(=O)(=O)C=CC1CC1 | CNS(=O)(=O)C=CC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
OCC1=CC(=CS1)C1CO1 | OCc1cc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)cs1 | 156.206 | 38.9348 | 1.3117 | 3 | 1 | 18 | 32.76 |
CC1=CC(Cl)=CC(CN)=N1 | Cc1cc(Cl)cc(CN)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 156.616 | 41.8754 | 1.50212 | 2 | 1 | 19 | 38.91 |
O=S1(=O)NNC(C=C1)C#N | N#CC1C=CS(=O)(=O)NN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCNN1 | 159.17 | 33.7322 | -1.17012 | 4 | 2 | 15 | 81.99 |
CC1=CC2=C(S1)C(C)=NS2 | Cc1cc2snc(C)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sncc2s1 | 169.274 | 46.971 | 2.97464 | 3 | 0 | 17 | 12.89 |
N=CNC1=CSC(=C1)C#C | C#Cc1cc(NC=N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.206 | 44.6604 | 1.74837 | 2 | 2 | 16 | 35.88 |
CC1CC1ONS(C)(=O)=O | CC1CC1ONS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.214 | 36.6335 | -0.1244 | 3 | 1 | 21 | 55.4 |
CNN1SC(=NO)C(C)=C1 | CNn1cc(C)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.6802 | 0.32122 | 5 | 2 | 19 | 49.55 |
CC=NN=C1ONC=C1Cl | CC=NN=c1o[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]o1 | 159.576 | 37.7977 | 1.1675 | 3 | 1 | 16 | 53.65 |
CC1(C)C(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)C1(C)C | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
N=C1NC=C(NCC#C)S1 | C#CCNc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 153.21 | 41.8471 | 0.60077 | 3 | 3 | 17 | 51.67 |
C=COC1=NC=CS1(=O)=O | C=COC1=NC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.166 | 36.7768 | 0.4021 | 4 | 0 | 15 | 55.73 |
C=CC1=C(CC=O)SC=C1 | C=Cc1ccsc1CC=O | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 44.178 | 2.1325 | 2 | 0 | 18 | 17.07 |
OCC1=CC=NNC(=S)N1 | OCC1=CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CC=NN1 | 157.198 | 42.5302 | -0.6739 | 3 | 3 | 17 | 56.65 |
S=C1NC=CC(=NN1)C#C | C#CC1=NNC(=S)NC=C1 | false | CCC1CCCC(C)CC1 | S=C1NC=CC=NN1 | 151.194 | 44.2774 | -0.033 | 2 | 2 | 15 | 36.42 |
COC1CCC2=C1N=NS2 | COC1CCc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 35.01 |
O=C1CNN2C1CNC2=S | O=C1CNN2C(=S)NCC12 | false | CC1CCC2C(C)CCC12 | O=C1CNN2C(=S)NCC12 | 157.198 | 39.2374 | -1.3676 | 3 | 2 | 17 | 44.37 |
CC1=NSC2=C1NCCC2 | Cc1nsc2c1NCCC2 | false | CC1CCC2CCCCC12 | c1nsc2c1NCCC2 | 154.238 | 43.6617 | 1.80962 | 3 | 1 | 20 | 24.92 |
O=S1(=O)CCC=C(N1)C#N | N#CC1=CCCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 158.182 | 35.2355 | -0.28302 | 3 | 1 | 16 | 69.96 |
CC1=CN=C(S1)C#CC#C | C#CC#Cc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 147.202 | 42.562 | 1.43622 | 2 | 0 | 15 | 12.89 |
C1OC=C(O1)C1=CSC=N1 | C1=C(c2cscn2)OCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cscn2)OCO1 | 155.178 | 37.128 | 1.4458 | 4 | 0 | 15 | 31.35 |
CC1=C2SNC(=O)N2C=C1 | Cc1ccn2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2cccn12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
CNC(C#CC)S(N)(=O)=O | CC#CC(NC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 39.4049 | -1.1563 | 3 | 2 | 20 | 72.19 | |
CN1C(N)=NC2=C1C=CS2 | Cn1c(N)nc2sccc21 | false | CC1CC2CCCC2C1C | c1nc2sccc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CC(=C)C1=NC=NS1(=O)=O | C=C(C)C1=NC=NS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)C=NC=N1 | 158.182 | 39.6608 | 0.3327 | 3 | 0 | 16 | 58.86 |
CC1=C(CO)SC=C1CN | Cc1c(CN)csc1CO | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 42.8702 | 1.00752 | 3 | 2 | 21 | 46.25 |
CC1=NOC2=C(N1)SC=C2 | CC1=NOc2ccsc2N1 | false | CC1CCC2CCCC2C1 | C1=NOc2ccsc2N1 | 154.194 | 41.6787 | 1.8858 | 4 | 1 | 16 | 33.62 |
CCC1=CC=C(CC#N)S1 | CCc1ccc(CC#N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 43.014 | 2.37658 | 2 | 0 | 19 | 23.79 |
CN1CCC(=O)NS1(=O)=O | CN1CCC(=O)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CCNS(=O)(=O)N1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
C=C(C#C)N1C=NSC1=N | C#CC(=C)n1cnsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]cns1 | 151.194 | 40.1217 | 0.52797 | 4 | 1 | 15 | 41.67 |
OC1CC=CNS(=O)(=O)C1 | O=S1(=O)CC(O)CC=CN1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCC=CN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CN=C1OC=CC(Cl)=C1C | CN=c1occc(Cl)c1C | false | CCC1CCCC(C)C1C | N=c1cccco1 | 157.6 | 39.942 | 1.77192 | 2 | 0 | 18 | 25.5 |
CC1=NC(=N)C2=C1C=NS2 | CC1=NC(=N)c2sncc21 | false | CC1CC(C)C2CCCC12 | N=C1N=Cc2cnsc21 | 151.194 | 41.1537 | 1.29107 | 3 | 1 | 15 | 49.1 |
O=S1(=O)COCC11CCO1 | O=S1(=O)COCC12CCO2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)COCC12CCO2 | 164.182 | 33.0388 | -0.4945 | 4 | 0 | 18 | 52.6 |
CCC=CS(=O)(=O)CCO | CCC=CS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
C=CC1=CS(=O)(=O)NC1=N | C=CC1=CS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)N1 | 158.182 | 38.0622 | -0.03343 | 3 | 2 | 16 | 70.02 |
CC1=CC(=O)S(=O)(=O)C=C1 | CC1=CC(=O)S(=O)(=O)C=C1 | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CC=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CC1=NC2=C(S1)C(=O)C=C2 | Cc1nc2c(s1)C(=O)C=C2 | false | CC1CC2CCC(C)C2C1 | O=C1C=Cc2ncsc21 | 151.19 | 40.2155 | 1.66102 | 3 | 0 | 15 | 29.96 |
O=S1(=O)OC2C3CNC1C23 | O=S1(=O)OC2C3CNC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)OC2C3CNC1C32 | 161.182 | 32.5635 | -1.1097 | 4 | 1 | 17 | 55.4 |
CC(=O)C(N)=CS(N)(=O)=O | CC(=O)C(N)=CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 164.186 | 36.0586 | -1.336 | 4 | 2 | 18 | 103.25 | |
NC1=CN(CC#N)C(=N)S1 | N#CCn1cc(N)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 154.198 | 38.1891 | 0.13485 | 5 | 2 | 16 | 78.59 |
NC1=NN=C2OCC2=C1Cl | Nc1nnc2c(c1Cl)CO2 | false | CC1CCC2CCC2C1C | c1cc2c(nn1)OC2 | 157.56 | 35.7864 | 0.6046 | 4 | 1 | 14 | 61.03 |
CN=C1NC=C(Cl)C(=O)N1 | CN=c1[nH]cc(Cl)c(=O)[nH]1 | false | CCC1CCC(C)C(C)C1 | N=c1[nH]ccc(=O)[nH]1 | 159.576 | 37.9104 | -0.1131 | 2 | 2 | 16 | 61.01 |
NC1CC1C1=NC=C(O)S1 | NC1CC1c1ncc(O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)n1 | 156.21 | 39.1122 | 0.6633 | 4 | 2 | 18 | 59.14 |
N=C1NS(=O)(=O)C2CCC12 | N=C1NS(=O)(=O)C2CCC12 | true | CC1CC(C)(C)C2CCC12 | N=C1NS(=O)(=O)C2CCC12 | 160.198 | 36.2942 | -0.32473 | 3 | 2 | 18 | 70.02 |
CC1=CC(C=NN=C)=CS1 | C=NN=Cc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 46.199 | 2.09102 | 3 | 0 | 18 | 24.72 |
O=S1(=O)OC2CC1C1NC21 | O=S1(=O)OC2CC1C1NC21 | true | CC1(C)CC2CC1C1CC21 | O=S1(=O)OC2CC1C1NC21 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 65.31 |
O=C1CS(=O)(=O)NCC=C1 | O=C1C=CCNS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | O=C1C=CCNS(=O)(=O)C1 | 161.182 | 35.9365 | -0.9553 | 3 | 1 | 17 | 63.24 |
NN=C1NC(C=C)=C(O)S1 | C=Cc1[nH]c(=NN)sc1O | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.198 | 40.1759 | 0.1992 | 4 | 3 | 17 | 74.4 |
O=S1(=O)CC2COC=NN12 | O=S1(=O)CC2COC=NN21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2COC=NN21 | 162.17 | 33.8578 | -1.0261 | 4 | 0 | 16 | 58.97 |
CC=NN1C=C(O)C(Cl)=C1 | CC=Nn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 158.588 | 40.6708 | 1.7009 | 3 | 1 | 17 | 37.52 |
CCN1N=C(CC)SC1=N | CCc1nn(CC)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 157.242 | 41.0107 | 1.00637 | 4 | 1 | 21 | 41.67 |
CCOC=C(C)NC(N)=S | CCOC=C(C)NC(N)=S | true | CCCCC(C)CC(C)C | 160.242 | 45.3041 | 0.7174 | 2 | 2 | 22 | 47.28 | |
CCC(C=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(C=O)CC | false | CCC(CC)C(C)(C)CC | 160.194 | 37.8958 | -0.0306 | 3 | 0 | 18 | 51.21 | |
OS(=O)(=O)CC1NCC=C1 | O=S(=O)(O)CC1C=CCN1 | false | CC(C)(C)CC1CCCC1 | C1=CCNC1 | 163.198 | 37.3463 | -0.5978 | 3 | 2 | 19 | 66.4 |
CS(=O)(=O)NCC1CC1N | CS(=O)(=O)NCC1CC1N | true | CC1CC1CCC(C)(C)C | C1CC1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
CCC(N)S(=O)(=O)N(C)O | CCC(N)S(=O)(=O)N(C)O | true | CCC(C)C(C)(C)C(C)C | 168.218 | 36.7357 | -0.668 | 4 | 2 | 22 | 83.63 | |
CCOC1=C(CN)SN=C1 | CCOc1cnsc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 41.1744 | 1.0005 | 4 | 1 | 20 | 48.14 |
CC1OCC2=C1NSC2=N | CC1OCc2c1[nH]sc2=N | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2c1COC2 | 156.21 | 37.7284 | 1.14687 | 3 | 2 | 18 | 48.87 |
OC1CCS(=O)(=O)C1C#N | N#CC1C(O)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCC1 | 161.182 | 33.8116 | -0.94202 | 4 | 1 | 17 | 78.16 |
CC1C(N)CC2=C1SC=C2 | CC1c2sccc2CC1N | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 153.25 | 44.4134 | 1.735 | 2 | 1 | 21 | 26.02 |
CNC1=NC(N)=C(OC)S1 | CNc1nc(N)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 42.6251 | 0.7756 | 5 | 2 | 19 | 60.17 |
CCCNN1C=NSC1=O | CCCNn1cnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]cns1 | 159.214 | 40.8927 | 0.2583 | 5 | 1 | 19 | 46.92 |
C1CC(=NO1)C1=NC=CS1 | c1csc(C2=NOCC2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2=NOCC2)n1 | 154.194 | 39.22 | 1.2675 | 4 | 0 | 16 | 34.48 |
O=S1(=O)CC(CCC#N)C1 | N#CCCC1CS(=O)(=O)C1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 159.21 | 36.9908 | 0.33478 | 3 | 0 | 19 | 57.93 |
C=C1C2CCC(C2)S1(=O)=O | C=C1C2CCC(C2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | C=C1C2CCC(C2)S1(=O)=O | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
O=S1(=O)NCC2C(C#N)C12 | N#CC1C2CNS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CC21 | 158.182 | 33.3035 | -0.94242 | 3 | 1 | 16 | 69.96 |
CCNS(=O)(=O)CCCO | CCNS(=O)(=O)CCCO | true | CCCCC(C)(C)CCC | 167.23 | 39.1663 | -0.6919 | 3 | 2 | 23 | 66.4 | |
OCCC1CC=CS1(=O)=O | O=S1(=O)C=CCC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC(C)(C)C(=C)S(N)(=O)=O | C=C(C(C)(C)C)S(N)(=O)=O | false | CC(C(C)(C)C)C(C)(C)C | 163.242 | 41.7022 | 0.8347 | 2 | 1 | 23 | 60.16 |
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