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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1=NC=C(CN)S1 | CNCc1ncc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.242 | 42.7691 | 0.3212 | 4 | 2 | 21 | 50.94 |
CC1C2CCS(=O)(=O)C1N2 | CC1C2CCS(=O)(=O)C1N2 | true | CC1C2CCC(C)(C)C1C2 | O=S1(=O)CCC2CC1N2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
CC1ONC2=NSC(C)=C12 | Cc1snc2c1C(C)ON2 | false | CC1CCC2CCC(C)C12 | c1snc2c1CON2 | 156.21 | 39.9737 | 1.86962 | 4 | 1 | 18 | 34.15 |
CNC(=N)C1=C(C)C=CS1 | CNC(=N)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.238 | 44.9444 | 1.60129 | 2 | 2 | 20 | 35.88 |
CCC1ONS(=O)(=O)C=C1 | CCC1C=CS(=O)(=O)NO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCON1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
CNS(=O)(=O)NCCC=O | CNS(=O)(=O)NCCC=O | true | CCCCCC(C)(C)CC | 166.202 | 36.6632 | -1.3708 | 3 | 2 | 20 | 75.27 | |
CN1C=C(C)C(O)S1(=O)=O | CC1=CN(C)S(=O)(=O)C1O | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=CN1 | 163.198 | 36.4466 | -0.5162 | 3 | 1 | 19 | 57.61 |
OC1C=CNC(=S)N2CC12 | OC1C=CNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NC=CCC2CN12 | 156.21 | 41.3745 | -0.5667 | 2 | 2 | 18 | 35.27 |
NC(C=NO)C1=CSN=C1 | NC(C=NO)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 39.3209 | 0.6029 | 5 | 2 | 17 | 71.5 |
CC1C=CN(N=C)S1(=O)=O | C=NN1C=CC(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 160.198 | 38.9098 | 0.1496 | 3 | 0 | 18 | 49.74 |
CCC(=C)C(=O)S(N)(=O)=O | C=C(CC)C(=O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 | |
CN(CCN)C1=CC=CS1 | CN(CCN)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.254 | 46.6434 | 1.143 | 3 | 1 | 22 | 29.26 |
CC1(CNC(=S)N1)C1CO1 | CC1(C2CO2)CNC(=S)N1 | false | CC1CCC(C)(C2CC2)C1 | S=C1NCC(C2CO2)N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 36.59 |
CNN1C=C(Cl)C(O)=C1C | CNn1cc(Cl)c(O)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.1285 | 1.32882 | 3 | 2 | 19 | 37.19 |
CC1=CC(O)S(=O)(=O)C1O | CC1=CC(O)S(=O)(=O)C1O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=CC1 | 164.182 | 34.6904 | -1.0021 | 4 | 2 | 18 | 74.6 |
CN(C)C1=CSC(C)=C1N | Cc1scc(N(C)C)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.254 | 47.7954 | 1.70472 | 3 | 1 | 22 | 29.26 |
CC1=CC(=N)N2C=CSN12 | Cc1cc(=N)n2ccsn12 | false | CC1CC(C)C2CCCC12 | N=c1ccn2sccn12 | 153.21 | 39.3147 | 0.88819 | 4 | 1 | 17 | 32.67 |
O=CN1CS(=O)(=O)C1C#C | C#CC1N(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 159.166 | 34.3108 | -1.21 | 3 | 0 | 15 | 54.45 |
CC12CS(=O)(=O)C(O1)C2=O | CC12CS(=O)(=O)C(O1)C2=O | true | CC1C2CC1(C)CC2(C)C | O=C1C2CS(=O)(=O)C1O2 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CCNN=C1ON=C(C)S1 | CCNN=c1onc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1oncs1 | 159.214 | 38.3567 | 0.46972 | 5 | 1 | 19 | 50.42 |
CCC1=C(N)SC(C)=C1N | CCc1c(N)sc(C)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.254 | 47.2588 | 1.78332 | 3 | 2 | 22 | 52.04 |
ClC1=CC=NC2=C1SN=N2 | Clc1ccnc2nnsc12 | false | CC1CCCC2CCCC12 | c1cnc2nnsc2c1 | 171.612 | 40.22 | 1.7397 | 4 | 0 | 12 | 38.67 |
CCC1(CO)COS1(=O)=O | CCC1(CO)COS1(=O)=O | true | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
O=C1CN2C1C=NNC2=S | O=C1CN2C(=S)NN=CC12 | false | CC1CC2C(C)CCCC12 | O=C1CN2C(=S)NN=CC12 | 155.182 | 39.7267 | -0.8864 | 3 | 1 | 15 | 44.7 |
O=CC1=CC2=C(CCN2)S1 | O=Cc1cc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCN2 | 153.206 | 41.9002 | 1.5286 | 3 | 1 | 17 | 29.1 |
OCC(=C)C1=C(O)N=CS1 | C=C(CO)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
OCC#CC1=NSC=C1O | OCC#Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.178 | 37.7426 | 0.1925 | 4 | 2 | 15 | 53.35 |
CCC1=CSC(OC)=C1O | CCc1csc(OC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 158.222 | 41.9138 | 2.0247 | 3 | 1 | 20 | 29.46 |
CC=C1NS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NC1=CC | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=C | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
C1CC(CO1)C1=CSN=C1 | c1nscc1C1CCOC1 | false | C1CCC(C2CCCC2)C1 | c1nscc1C1CCOC1 | 155.222 | 40.291 | 1.647 | 3 | 0 | 19 | 22.12 |
CC1=NSC(CCCN)=C1 | Cc1cc(CCCN)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 156.254 | 44.2264 | 1.34282 | 3 | 1 | 22 | 38.91 |
CC1=C(OCCO)C=NS1 | Cc1sncc1OCCO | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.4318 | 0.82262 | 4 | 1 | 19 | 42.35 |
COC1=C(SC=C1)C(N)=O | COc1ccsc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 39.3889 | 0.8556 | 3 | 1 | 17 | 52.32 |
CCNCC1=C(C)SN=N1 | CCNCc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 157.242 | 42.0267 | 0.95602 | 4 | 1 | 21 | 37.81 |
CN1CC(C=O)S(=O)(=O)N1 | CN1CC(C=O)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 164.186 | 34.5375 | -1.6663 | 4 | 1 | 18 | 66.48 |
CN(CC#C)C1=CN=NS1 | C#CCN(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 153.21 | 42.012 | 0.6075 | 4 | 0 | 17 | 29.02 |
NC1=CC=C(Cl)C=C1CO | Nc1ccc(Cl)cc1CO | false | CCC1CC(C)CCC1C | c1ccccc1 | 157.6 | 41.7872 | 1.4145 | 2 | 2 | 18 | 46.25 |
CC1CC(O)C2=CSN=C12 | CC1CC(O)c2csnc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1CCC2 | 155.222 | 40.1058 | 1.6837 | 3 | 1 | 19 | 33.12 |
O=CCC1=CCOS1(=O)=O | O=CCC1=CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
C=CC1=C2C=CSN2C=C1 | C=Cc1ccn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2c1 | 149.218 | 45.365 | 2.6438 | 2 | 0 | 17 | 4.41 |
NCC1=C(O)NC(N)=C1Cl | NCc1c(O)[nH]c(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 39.7713 | 0.4146 | 3 | 4 | 18 | 88.06 |
CCC(C)=NNS(N)(=O)=O | CCC(C)=NNS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 39.6429 | -0.4346 | 3 | 2 | 21 | 84.55 | |
COC1=CSC(NC=N)=N1 | COc1csc(NC=N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 41.0724 | 1.17067 | 4 | 2 | 17 | 58 |
CC(N)C=CC1=CSC=N1 | CC(N)C=Cc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 154.238 | 44.7974 | 1.5035 | 3 | 1 | 20 | 38.91 |
CNN1C(C)=CSC1=NO | CNn1c(C)csc1=NO | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 159.214 | 39.6802 | 0.32122 | 5 | 2 | 19 | 49.55 |
NCC(N)C1=NC=C(O)S1 | NCC(N)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.214 | 39.7616 | -0.1928 | 5 | 3 | 19 | 85.16 |
CC1=C(CO)SN=C1CN | Cc1c(CN)nsc1CO | false | CCC1CCC(CC)C1C | c1cnsc1 | 158.226 | 40.6652 | 0.40252 | 4 | 2 | 20 | 59.14 |
CC1N(O)C(=S)N(C)C1=N | CC1C(=N)N(C)C(=S)N1O | false | CC1C(C)C(C)C(C)C1C | N=C1CNC(=S)N1 | 159.214 | 41.1752 | 0.27367 | 3 | 2 | 19 | 50.56 |
NN1C=C2SC=CC2=C1O | Nn1cc2sccc2c1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
CCC(=N)NC1=CC=NS1 | CCC(=N)Nc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.226 | 43.7544 | 1.94227 | 3 | 2 | 19 | 48.77 |
CC(C=O)S(=O)(=O)CC#N | CC(C=O)S(=O)(=O)CC#N | true | CCCC(C)(C)C(C)CC | 161.182 | 34.9258 | -0.48782 | 4 | 0 | 17 | 75 | |
CC1=C(O)C2=CNSC2=N1 | Cc1nc2s[nH]cc-2c1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]sc-2n1 | 154.194 | 39.4885 | 1.59002 | 3 | 2 | 16 | 48.91 |
CC1=C(OCCO)C=CS1 | Cc1sccc1OCCO | false | CCCCC1CCCC1C | c1ccsc1 | 158.222 | 41.6368 | 1.42762 | 3 | 1 | 20 | 29.46 |
C=CC1C(=O)COS1(=O)=O | C=CC1C(=O)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1COS(=O)(=O)C1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CC1=C(CC=NO)SN=C1 | Cc1cnsc1CC=NO | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 40.8335 | 1.45402 | 4 | 1 | 18 | 45.48 |
OCC1CN=C2SC=NN12 | OCC1CN=C2SC=NN21 | false | CCC1CCC2CCCC12 | C1=NN2CCN=C2S1 | 157.198 | 41.0978 | -0.291 | 5 | 1 | 17 | 48.19 |
COC1CS(=O)(=O)C=C1C | COC1CS(=O)(=O)C=C1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC1=NOCC1S(N)(=O)=O | CC1=NOCC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NOCC1 | 164.186 | 35.9562 | -0.9504 | 4 | 1 | 18 | 81.75 |
OS(=O)(=O)C1CC2CC1C2 | O=S(=O)(O)C1CC2CC1C2 | false | CC(C)(C)C1CC2CC1C2 | C1CC2CC1C2 | 162.21 | 36.1676 | 0.6727 | 2 | 1 | 20 | 54.37 |
N#CC1=C2C=CSC2=NS1 | N#Cc1snc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2s1 | 166.23 | 42.212 | 2.22948 | 4 | 0 | 12 | 36.68 |
CNC1C=C(C)NS1(=O)=O | CNC1C=C(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CNCS(=O)(=O)CC(C)C | CNCS(=O)(=O)CC(C)C | true | CCCC(C)(C)CC(C)C | 165.258 | 42.5515 | 0.2341 | 3 | 1 | 25 | 46.17 | |
CS(=O)(=O)C=CC(O)C=O | CS(=O)(=O)C=CC(O)C=O | true | CCC(C)CCC(C)(C)C | 164.182 | 36.0546 | -0.8955 | 4 | 1 | 18 | 71.44 | |
O1C=NC2=C(N=CS2)N=C1 | C1=Nc2ncsc2N=CO1 | false | C1CCC2CCCC2CC1 | C1=Nc2ncsc2N=CO1 | 153.166 | 39.503 | 1.4929 | 5 | 0 | 13 | 46.84 |
CC=CC1=C(C)NC(=N)S1 | CC=Cc1sc(=N)[nH]c1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 154.238 | 43.9694 | 1.89719 | 2 | 2 | 20 | 39.64 |
CC(=O)CC1=CSC(C)=C1 | CC(=O)Cc1csc(C)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.234 | 43.441 | 2.18802 | 2 | 0 | 20 | 17.07 |
CN1C=NCCN(O)C1=S | CN1C=NCCN(O)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=NCCN1 | 159.214 | 42.2125 | -0.0638 | 3 | 1 | 19 | 39.07 |
CC1NC(=S)N2OCC=C12 | CC1NC(=S)N2OCC=C12 | true | CC1CC(C)C2CCCC12 | S=C1NCC2=CCON12 | 156.21 | 41.0697 | 0.3941 | 2 | 1 | 18 | 24.5 |
COC1=NN=C2SNC=C12 | COc1nnc2s[nH]cc1-2 | false | CCC1CCC2CCCC12 | c1nnc2s[nH]cc1-2 | 155.182 | 37.4337 | 0.9796 | 4 | 1 | 15 | 50.8 |
N=CN1C2CC1S(=O)(=O)C2 | N=CN1C2CC1S(=O)(=O)C2 | true | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 160.198 | 36.6025 | -0.57773 | 3 | 1 | 18 | 61.23 |
C=C1OC2=C(C=CS2)C1=O | C=C1Oc2sccc2C1=O | false | CC1CC2CCCC2C1C | C=C1Oc2sccc2C1=O | 152.174 | 38.4175 | 1.8369 | 3 | 0 | 14 | 26.3 |
CN(C=C(C)C)S(N)(=O)=O | CC(C)=CN(C)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.23 | 40.3012 | 0.0454 | 2 | 1 | 22 | 63.4 | |
OC1=CSC(CCC#N)=N1 | N#CCCc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.194 | 37.7128 | 1.30488 | 4 | 1 | 16 | 56.91 |
CCC(=C)C1=NN=C(C)S1 | C=C(CC)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
CNS(=O)(=O)C(=C)C=NN | C=C(C=NN)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 | |
C=CN1C(=C)CCNC1=S | C=CN1C(=C)CCNC1=S | true | CCC1C(C)CCCC1C | C=C1CCNC(=S)N1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
S=C1NC2CCOCC2N1 | S=C1NC2CCOCC2N1 | true | CC1CC2CCCCC2C1 | S=C1NC2CCOCC2N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
COS(=O)(=O)NN1CC1C | COS(=O)(=O)NN1CC1C | true | CCC(C)(C)CC1CC1C | C1CN1 | 166.202 | 35.2325 | -0.9137 | 4 | 1 | 20 | 58.41 |
CC=CC(=O)C1=NSC=C1 | CC=CC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.206 | 41.2585 | 1.9019 | 3 | 0 | 17 | 29.96 |
C=COC=CC1=CN=CS1 | C=COC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 42.43 | 2.2739 | 3 | 0 | 17 | 22.12 |
O=S1(=O)NC(C#N)C2CC12 | N#CC1NS(=O)(=O)C2CC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2CC21 | 158.182 | 33.3515 | -0.79992 | 3 | 1 | 16 | 69.96 |
CC1=C(C=O)C(Cl)=CN1O | Cc1c(C=O)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.572 | 36.751 | 1.49972 | 3 | 1 | 16 | 42.23 |
NCCN1CC(N)S1(=O)=O | NCCN1CC(N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.218 | 37.5226 | -2.1247 | 4 | 2 | 21 | 89.42 |
CNS(=O)(=O)CC1CCC1 | CNS(=O)(=O)CC1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CCC1 | 163.242 | 40.1875 | 0.3357 | 2 | 1 | 23 | 46.17 |
CCOC1=C(N)C(N)=CS1 | CCOc1scc(N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.226 | 44.3128 | 1.3112 | 4 | 2 | 20 | 61.27 |
CC1ONS(=O)(=O)C1(C)N | CC1ONS(=O)(=O)C1(C)N | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCON1 | 166.202 | 35.1949 | -1.0856 | 4 | 2 | 20 | 81.42 |
CN1C2CC3=C(N=CS3)C12 | CN1C2Cc3scnc3C21 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)CC1NC21 | 152.222 | 40.11 | 1.0543 | 3 | 0 | 18 | 15.9 |
ClC1=CC=CC(C=C)=C1Cl | C=Cc1cccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 173.042 | 46.553 | 3.6364 | 0 | 0 | 16 | 0 |
OC(=O)CCC1=CSC=C1 | O=C(O)CCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.206 | 40.2758 | 1.7653 | 2 | 1 | 18 | 37.3 |
O=S1(=O)OC2CC1COC2 | O=S1(=O)OC2COCC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)OC2COCC1C2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CC1CC2=CSN=C2N1C | CC1Cc2csnc2N1C | false | CC1CC2CCCC2C1C | c1snc2c1CCN2 | 154.238 | 43.683 | 1.5239 | 3 | 0 | 20 | 16.13 |
OC1=CC(Cl)=CC(C=C)=N1 | C=Cc1cc(Cl)cc(O)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 155.584 | 41.0028 | 2.0836 | 2 | 1 | 16 | 33.12 |
O=CCN1CC=CNC1=S | O=CCN1CC=CNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
O=S1(=O)CNCC2CCC12 | O=S1(=O)CNCC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CNCC2CCC21 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
CNCC1=C(SN=N1)C=O | CNCc1nnsc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 157.198 | 38.0602 | 0.07 | 5 | 1 | 17 | 54.88 |
CCC(=O)C(=C)S(O)(=O)=O | C=C(C(=O)CC)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 35.9866 | 0.367 | 3 | 1 | 18 | 71.44 | |
OCC1=CS(=O)(=O)CCC1 | O=S1(=O)C=C(CO)CCC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 162.21 | 38.1896 | 0.0712 | 3 | 1 | 20 | 54.37 |
CC1=C(NC(N)=S)ON=C1 | Cc1cnoc1NC(N)=S | false | CC(C)CC1CCCC1C | c1cnoc1 | 157.198 | 41.6481 | 0.63852 | 3 | 2 | 17 | 64.08 |
NC1=CC=C2CCC2=C1Cl | Nc1ccc2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CC2 | 153.612 | 43.2724 | 2.0208 | 1 | 1 | 18 | 26.02 |
CNNS(=O)(=O)NCC=C | C=CCNS(=O)(=O)NNC | false | CCCCC(C)(C)CCC | 165.218 | 39.3149 | -1.2692 | 3 | 3 | 21 | 70.23 |
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