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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(CC1)N1N=CSC1=O | CC1(n2ncsc2=O)CC1 | false | CC1CCCC1C1(C)CC1 | O=c1scnn1C1CC1 | 156.21 | 39.256 | 0.8138 | 4 | 0 | 18 | 34.89 |
OC1=CSN(CC#C)C1=N | C#CCn1scc(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 154.194 | 38.6615 | 0.36787 | 4 | 2 | 16 | 49.01 |
CC1=NSC(NC=N)=C1O | Cc1nsc(NC=N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.198 | 40.9222 | 1.17609 | 4 | 3 | 17 | 69 |
CNC(=S)N1CC1(C)C#C | C#CC1(C)CN1C(=S)NC | false | CCC(C)C1CC1(C)CC | C1CN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.04 |
CCOC1=NSC(N)=C1N | CCOc1nsc(N)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.214 | 42.1078 | 0.7062 | 5 | 2 | 19 | 74.16 |
CC(CO)C1CN1C(N)=S | CC(CO)C1CN1C(N)=S | true | CCC(C)C1CC1C(C)C | C1CN1 | 160.242 | 43.5292 | -0.4574 | 2 | 2 | 22 | 49.26 |
NC1=CSC(CNC=N)=C1 | N=CNCc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.226 | 44.3548 | 1.02697 | 3 | 3 | 19 | 61.9 |
CC(CO)C1=NC=C(O)S1 | CC(CO)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.21 | 39.2796 | 0.9445 | 4 | 2 | 19 | 53.35 |
COC1=C(CC#N)C=NS1 | COc1sncc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 37.983 | 1.21778 | 4 | 0 | 16 | 45.91 |
CC(NC=O)C1=CN=CS1 | CC(NC=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 39.7287 | 0.9501 | 3 | 1 | 18 | 41.99 |
CN1C(=O)SC(C#N)=C1C | Cc1c(C#N)sc(=O)n1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 154.194 | 39.012 | 0.6269 | 4 | 0 | 16 | 45.79 |
CC1NC(=S)N2CC2C1C | CC1NC(=S)N2CC2C1C | true | CC1CC(C)C2CC2C1C | S=C1NCCC2CN12 | 156.254 | 44.8537 | 0.5833 | 1 | 1 | 22 | 15.04 |
NCC1=CC2=C(S1)C=CS2 | NCc1cc2sccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2s1 | 169.274 | 47.5934 | 2.4215 | 3 | 1 | 17 | 26.02 |
N1N=CN=CC2=C1C=CS2 | C1=NC=NNc2ccsc21 | false | C1CCC2CCCC2CC1 | C1=NC=NNc2ccsc21 | 151.194 | 44.0277 | 1.5358 | 4 | 1 | 15 | 36.75 |
OC1=C(N=CS1)C#CC=O | O=CC#Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.162 | 36.7208 | 0.3991 | 4 | 1 | 13 | 50.19 |
CC(=O)C1=C(SC=C1)C=C | C=Cc1sccc1C(C)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 152.218 | 44.4145 | 2.5937 | 2 | 0 | 18 | 17.07 |
CC1C=C(OS1(=O)=O)C#C | C#CC1=CC(C)S(=O)(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CO1 | 158.178 | 36.3828 | 0.252 | 3 | 0 | 16 | 43.37 |
CCS(=O)(=O)N1C(C)C1C | CCS(=O)(=O)N1C(C)C1C | true | CCC(C)(C)C1C(C)C1C | C1CN1 | 163.242 | 40.2238 | 0.4287 | 2 | 0 | 23 | 37.15 |
CC1=CC(C)=C(S1)C1CO1 | Cc1cc(C)c(C2CO2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CO2)c1 | 154.234 | 42.486 | 2.43624 | 2 | 0 | 20 | 12.53 |
CC1=C(C)N2SN=CC2=N1 | Cc1nc2cnsn2c1C | false | CC1CC2CCCC2C1C | c1cn2sncc2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
CC1(CNC(=S)NN1)C=O | CC1(C=O)CNC(=S)NN1 | false | CCC1(C)CCC(C)CC1 | S=C1NCCNN1 | 159.214 | 41.3411 | -1.0737 | 3 | 3 | 19 | 53.16 |
CC=CC(C)C1=CSN=N1 | CC=CC(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
O=C1NCC1C1=NN=CS1 | O=C1NCC1c1nncs1 | false | CC1CCC1C1CCCC1 | O=C1NCC1c1nncs1 | 155.182 | 35.6597 | -0.2485 | 4 | 1 | 15 | 54.88 |
CC(NC1=CSN=C1)C#N | CC(C#N)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.21 | 40.8117 | 1.46708 | 4 | 1 | 17 | 48.71 |
CC1=CC(Cl)=CC(N)=C1C | Cc1cc(Cl)cc(N)c1C | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 155.628 | 45.3384 | 2.53904 | 1 | 1 | 20 | 26.02 |
O=C1NC2=C(S1)C1CC1N2 | O=c1[nH]c2c(s1)C1CC1N2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1CC1N2 | 154.194 | 39.7084 | 0.7178 | 3 | 2 | 16 | 44.89 |
O=S(=O)(CCN1CC1)C#N | N#CS(=O)(=O)CCN1CC1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 160.198 | 35.8398 | -0.80212 | 4 | 0 | 18 | 60.94 |
ClC1=C2CNC(=S)N2N=C1 | S=C1NCc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | S=C1NCc2ccnn21 | 173.628 | 42.0727 | 0.7727 | 3 | 1 | 14 | 29.85 |
O=C1CCC2=C(O1)SC=N2 | O=C1CCc2ncsc2O1 | false | CC1CCC2CCCC2C1 | O=C1CCc2ncsc2O1 | 155.178 | 36.07 | 0.9947 | 4 | 0 | 15 | 39.19 |
CC1=CSC(CN2CC2)=C1 | Cc1csc(CN2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1csc(CN2CC2)c1 | 153.25 | 44.333 | 1.87212 | 2 | 0 | 21 | 3.01 |
COCC1=C(Cl)C=CN1C | COCc1c(Cl)ccn1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.616 | 41.136 | 1.8249 | 2 | 0 | 20 | 14.16 |
CC(O)CC(C)NC(N)=S | CC(O)CC(C)NC(N)=S | true | CC(C)CC(C)CC(C)C | 162.258 | 45.6809 | -0.021 | 2 | 3 | 24 | 58.28 | |
C=C1NC(=S)N2C=CC=C12 | C=c1[nH]c(=S)n2cccc12 | false | CC1CC(C)C2CCCC12 | C=c1[nH]c(=S)n2cccc12 | 150.206 | 43.3217 | 1.12609 | 2 | 1 | 16 | 20.2 |
C1CCC2=CSC=C2NC1 | c1scc2c1CCCCN2 | false | C1CCC2CCCC2CC1 | c1scc2c1CCCCN2 | 153.25 | 45.7467 | 2.4963 | 2 | 1 | 21 | 12.03 |
CC=C(C=C)C1=CN=NS1 | C=CC(=CC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
ClC1=CN(NC2CC2)N=C1 | Clc1cnn(NC2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1cnn(NC2CC2)c1 | 157.604 | 39.6197 | 1.2424 | 3 | 1 | 18 | 29.85 |
ClC1=CN2CC=NNC2=C1 | Clc1cc2n(c1)CC=NN2 | false | CC1CC2CCCCC2C1 | C1=NNc2cccn2C1 | 155.588 | 41.5567 | 1.5528 | 3 | 1 | 16 | 29.32 |
CC1=CCS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CC=C1C | false | CC1CCC(C)(C)CC1C | C=C1C=CCS(=O)(=O)C1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
O=C1NC2C=CC1S2(=O)=O | O=C1NC2C=CC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=C1NC2C=CC1S2(=O)=O | 159.166 | 33.7785 | -1.2045 | 3 | 1 | 15 | 63.24 |
NCCCC(N)S(N)(=O)=O | NCCCC(N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.234 | 39.371 | -1.7014 | 4 | 3 | 23 | 112.2 | |
CS(=O)(=O)C(CC=C)C=C | C=CCC(C=C)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.238 | 43.6428 | 1.1617 | 2 | 0 | 22 | 34.14 | |
S=C1NC2CNC2C2CN12 | S=C1NC2CNC2C2CN12 | true | CC1CC2CCC2C2CC12 | S=C1NC2CNC2C2CN12 | 155.226 | 41.8064 | -1.1009 | 2 | 2 | 19 | 27.07 |
NC(=N)C(=C)CS(O)(=O)=O | C=C(CS(=O)(=O)O)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 164.186 | 37.4697 | -0.63363 | 3 | 3 | 18 | 104.24 | |
ClC1=CNN2NC(=O)C=C12 | O=c1cc2c(Cl)c[nH]n2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1cc2cc[nH]n2[nH]1 | 157.56 | 37.3784 | 0.6091 | 2 | 2 | 14 | 53.06 |
COC(=C)C=CS(O)(=O)=O | C=C(C=CS(=O)(=O)O)OC | false | CCC(C)CCC(C)(C)C | 164.182 | 36.8376 | 0.548 | 3 | 1 | 18 | 63.6 | |
CC12CCC1OS(=O)(=O)O2 | CC12CCC1OS(=O)(=O)O2 | true | CC1(C)CC2CCC2(C)C1 | O=S1(=O)OC2CCC2O1 | 164.182 | 32.5168 | 0.1991 | 4 | 0 | 18 | 52.6 |
CCC(=C(N)N)S(O)(=O)=O | CCC(=C(N)N)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 166.202 | 37.2404 | -0.6293 | 4 | 3 | 20 | 106.41 | |
COC=C(C)CS(C)(=O)=O | COC=C(C)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
OC(C#N)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(O)C#N | false | CCCC(C)(C)C(C)CC | 161.182 | 35.6036 | -0.57082 | 4 | 1 | 17 | 78.16 | |
CC=CC1CNS(=O)(=O)N1 | CC=CC1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 162.214 | 38.6602 | -0.6313 | 2 | 2 | 20 | 58.2 |
CC(C)C1=C(N=NS1)C#N | CC(C)c1snnc1C#N | false | CCC1CCCC1C(C)C | c1csnn1 | 153.21 | 38.713 | 1.53318 | 4 | 0 | 17 | 49.57 |
ON=C1CN2C=CSC2=N1 | ON=C1CN2C=CSC2=N1 | true | CCC1CC2CCCC2C1 | N=C1CN2C=CSC2=N1 | 155.182 | 40.0935 | 0.6637 | 4 | 1 | 15 | 48.19 |
CCC1CC(=O)S(=O)(=O)O1 | CCC1CC(=O)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | O=C1CCOS1(=O)=O | 164.182 | 33.7078 | 0.0417 | 4 | 0 | 18 | 60.44 |
COC(=C)C1=CSC(N)=N1 | C=C(OC)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 42.5694 | 1.3424 | 4 | 1 | 18 | 48.14 |
OCC1CC2=CSN=C2N1 | OCC1Cc2csnc2N1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCN2 | 156.21 | 40.3145 | 0.472 | 4 | 2 | 18 | 45.15 |
CNC1CC1S(=O)(=O)NO | CNC1CC1S(=O)(=O)NO | true | CCC1CC1C(C)(C)CC | C1CC1 | 166.202 | 35.0947 | -1.3447 | 4 | 3 | 20 | 78.43 |
CC(CC#C)N(C)C(N)=S | C#CCC(C)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 156.254 | 47.4604 | 0.5736 | 1 | 1 | 22 | 29.26 | |
NC(=S)N1C=NC=C1C#C | C#Cc1cncn1C(N)=S | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 151.194 | 42.3454 | -0.0439 | 3 | 1 | 15 | 43.84 |
CC1NC(=S)N(N)C2CC12 | CC1NC(=S)N(N)C2CC12 | true | CC1CC(C)C2CC2C1C | S=C1NCC2CC2N1 | 157.242 | 43.1171 | -0.1728 | 2 | 2 | 21 | 41.29 |
NC1=NSC2=C1C(=O)C=C2 | Nc1nsc2c1C(=O)C=C2 | false | CC1CCC2CCC(C)C12 | O=C1C=Cc2sncc21 | 152.178 | 39.8909 | 0.9348 | 4 | 1 | 14 | 55.98 |
CC1=CNS(=O)(=O)C1=CO | CC1=CNS(=O)(=O)C1=CO | true | CCC1C(C)CCC1(C)C | C=C1C=CNS1(=O)=O | 161.182 | 36.5243 | 0.2226 | 3 | 2 | 17 | 66.4 |
CCC1=NSC(=C1)C#CC | CC#Cc1cc(CC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
C#CC1CN2C=NSC2=N1 | C#CC1CN2C=NSC2=N1 | true | CCC1CC2CCCC2C1 | C1=NSC2=NCCN12 | 151.194 | 42.845 | 0.3499 | 4 | 0 | 15 | 27.96 |
OC(CC1=NN=CS1)C=C | C=CC(O)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 156.21 | 39.8168 | 0.6275 | 4 | 1 | 18 | 46.01 |
NC(=N)C1=NC(CO)=CS1 | N=C(N)c1nc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.198 | 39.0529 | -0.08053 | 4 | 3 | 17 | 82.99 |
CC(=C)CC1CNC(=S)N1 | C=C(C)CC1CNC(=S)N1 | false | CC(C)CC1CCC(C)C1 | S=C1NCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC(N)C(C=C)S(N)(=O)=O | C=CC(C(C)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.23 | 40.7416 | -0.8233 | 3 | 2 | 22 | 86.18 | |
CN1C=C(NC=N)SC1=O | Cn1cc(NC=N)sc1=O | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.9664 | 0.46577 | 4 | 2 | 17 | 57.88 |
OC1=CN(CC#C)C(=O)S1 | C#CCn1cc(O)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.178 | 39.0768 | 0.2486 | 4 | 1 | 15 | 42.23 |
CNNC(=S)NC(C)=CC | CC=C(C)NC(=S)NNC | false | CCCC(C)CC(C)CC | 159.258 | 47.3601 | 0.5086 | 2 | 3 | 23 | 36.09 | |
CC12CCNC1S(=O)(=O)N2 | CC12CCNC1S(=O)(=O)N2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)NC2CCNC21 | 162.214 | 36.8682 | -1.0025 | 3 | 2 | 20 | 58.2 |
CC(C=O)(C#C)S(N)(=O)=O | C#CC(C)(C=O)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 161.182 | 36.4092 | -1.1343 | 3 | 1 | 17 | 77.23 | |
CC1OC(C(N)=N)S1(=O)=O | CC1OC(C(=N)N)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)COC1 | 164.186 | 35.1689 | -0.96053 | 4 | 2 | 18 | 93.24 |
C=C1CCNC(=S)NC1=C | C=C1CCNC(=S)NC1=C | true | CC1CCCC(C)C(C)C1 | C=C1CCNC(=S)NC1=C | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
NS(=O)(=O)COC1CCC1 | NS(=O)(=O)COC1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CCC1 | 165.214 | 36.6982 | -0.1985 | 3 | 1 | 21 | 69.39 |
NC1=C2NCCCC2=CS1 | Nc1scc2c1NCCC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCN2 | 154.238 | 45.5421 | 1.6884 | 3 | 2 | 20 | 38.05 |
CC1(C)NNC(=S)NC1=O | CC1(C)NNC(=S)NC1=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CNNC(=S)N1 | 159.214 | 41.0911 | -0.7261 | 3 | 3 | 19 | 53.16 |
NC1=C(CC=C1)S(O)(=O)=O | NC1=C(S(=O)(=O)O)CC=C1 | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 161.182 | 36.519 | 0.0044 | 3 | 2 | 17 | 80.39 |
CCC1=CSC(OC)=C1C | CCc1csc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.25 | 44.986 | 2.62752 | 2 | 0 | 22 | 9.23 |
C=C(C#C)C1=NOC(=O)S1 | C#CC(=C)c1noc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1oncs1 | 153.162 | 38.517 | 0.7427 | 4 | 0 | 13 | 43.1 |
CCCN1CC=CNC1=S | CCCN1CC=CNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CCC1=C(C=NS1)[N+]([O-])=O | CCc1sncc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.182 | 38.1464 | 1.6137 | 4 | 0 | 16 | 56.03 |
NC1=CC(N)=C(Cl)C(N)=C1 | Nc1cc(N)c(Cl)c(N)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 157.604 | 44.6892 | 1.0866 | 3 | 3 | 18 | 78.06 |
CC1=C(OC=C)C=C(N)S1 | C=COc1cc(N)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.222 | 44.2934 | 2.16102 | 3 | 1 | 19 | 35.25 |
CNN1CCON(C)C1=S | CNN1CCON(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCON1 | 161.23 | 42.0787 | -0.4153 | 3 | 1 | 21 | 27.74 |
CN1C2C(NC1=S)C2C=C | C=CC1C2NC(=S)N(C)C12 | false | CCC1C2CC(C)C(C)C12 | S=C1NC2CC2N1 | 154.238 | 44.7597 | 0.3593 | 1 | 1 | 20 | 15.27 |
COC1=CN=CC(Cl)=C1C | COc1cncc(Cl)c1C | false | CCC1CCCC(C)C1C | c1ccncc1 | 157.6 | 40.536 | 2.05202 | 2 | 0 | 18 | 22.12 |
NCC1=C(Cl)C=C(O1)C#C | C#Cc1cc(Cl)c(CN)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 155.584 | 39.5444 | 1.373 | 2 | 1 | 16 | 39.16 |
CC1=CC(=O)S(=O)(=O)N=C1 | CC1=CC(=O)S(=O)(=O)N=C1 | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CC=NS1(=O)=O | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
ON1C2CN(C2)CS1(=O)=O | O=S1(=O)CN2CC(C2)N1O | false | CC1C2CC(C2)CC1(C)C | O=S1(=O)CN2CC(C2)N1 | 164.186 | 32.7733 | -1.3373 | 4 | 1 | 18 | 60.85 |
CC(C)(C)C1CN1C(N)=S | CC(C)(C)C1CN1C(N)=S | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.03 |
NCC1=CNS(=O)(=O)C1=N | N=C1C(CN)=CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | N=C1C=CNS1(=O)=O | 161.186 | 36.9196 | -1.26073 | 4 | 3 | 17 | 96.04 |
COCS(=O)(=O)CC1CO1 | COCS(=O)(=O)CC1CO1 | true | CCCC(C)(C)CC1CC1 | C1CO1 | 166.198 | 35.4028 | -0.5961 | 4 | 0 | 20 | 55.9 |
CC1=NC=C(S1)C#CCO | Cc1ncc(C#CCO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
CN1SC2=NN3CC3C2=C1 | CN1C=C2C(=NN3CC23)S1 | false | CC1CC2CC3CC3C2C1 | C1=C2C(=NN3CC23)SN1 | 153.21 | 41.366 | 0.4752 | 4 | 0 | 17 | 18.61 |
CC(=C)C1=C(C)NSC1=N | C=C(C)c1c(C)[nH]sc1=N | false | CC(C)C1C(C)CCC1C | N=c1cc[nH]s1 | 154.238 | 43.9694 | 1.89719 | 2 | 2 | 20 | 39.64 |
CN(C(=O)C#C)S(N)(=O)=O | C#CC(=O)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.17 | 34.7102 | -1.7185 | 3 | 1 | 16 | 80.47 | |
CC1=COC2=C(O1)N=CS2 | CC1=COc2scnc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2scnc2O1 | 155.178 | 37.127 | 1.7756 | 4 | 0 | 15 | 31.35 |
O=CNC1=CCNS1(=O)=O | O=CNC1=CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
CS(=O)(=O)C=C(C=C)C=O | C=CC(C=O)=CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.194 | 39.1878 | 0.2998 | 3 | 0 | 18 | 51.21 |
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