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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=C(Cl)C=C2CC=NN12 | Oc1c(Cl)cc2n1N=CC2 | false | CC1CC2CCCC2C1C | C1=Nn2cccc2C1 | 156.572 | 38.7008 | 1.2371 | 3 | 1 | 15 | 37.52 |
N#CC1=CC2=CSN=C2C1 | N#CC1=Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2csnc2C1 | 148.19 | 39.408 | 1.60618 | 3 | 0 | 14 | 36.68 |
CC=NN1CCOS1(=O)=O | CC=NN1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCO1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
CC(=O)C(=C)C1=NN=NS1 | C=C(C(C)=O)c1nnns1 | false | CC(C)C(C)C1CCCC1 | c1nnns1 | 155.182 | 37.419 | 0.5353 | 5 | 0 | 15 | 55.74 |
CC=CN=CNC(=S)NO | CC=CN=CNC(=S)NO | true | CCCCCCC(C)CC | 159.214 | 43.9619 | 0.4016 | 3 | 3 | 19 | 56.65 | |
CC1=CC(Cl)=CN1CC=O | Cc1cc(Cl)cn1CC=O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.6 | 40.243 | 1.64882 | 2 | 0 | 18 | 22 |
CC(=O)CN=C1NSC=N1 | CC(=O)CN=c1ncs[nH]1 | false | CC(C)CCC1CCCC1 | N=c1ncs[nH]1 | 157.198 | 37.5757 | -0.0391 | 4 | 1 | 17 | 58.11 |
CC1=C(NC(=N)S1)N1CC1 | Cc1sc(=N)[nH]c1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]c(N2CC2)cs1 | 155.226 | 41.4744 | 0.68409 | 3 | 2 | 19 | 42.65 |
NC(=S)N1C2CC1C(=C)C2 | C=C1CC2CC1N2C(N)=S | false | CC(C)C1C2CC(C)C1C2 | C=C1CC2CC1N2 | 154.238 | 44.5744 | 0.6328 | 1 | 1 | 20 | 29.26 |
CC1CCONC(=S)NN1 | CC1CCONC(=S)NN1 | true | CC1CCCCC(C)CC1 | S=C1NNCCCON1 | 161.23 | 42.0361 | -0.3211 | 3 | 3 | 21 | 45.32 |
COCC#CC1=NSC=N1 | COCC#Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.663 | 0.536 | 4 | 0 | 16 | 35.01 |
O=S1(=O)C2OC2C2CC1N2 | O=S1(=O)C2CC(N2)C2OC21 | false | CC1(C)C2CC(C2)C2CC21 | O=S1(=O)C2CC(N2)C2OC21 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 58.7 |
CC1NC(C1=O)S(C)(=O)=O | CC1NC(S(C)(=O)=O)C1=O | false | CC1CC(C(C)(C)C)C1C | O=C1CNC1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 63.24 |
CC(C#C)N(C=O)C(N)=S | C#CC(C)N(C=O)C(N)=S | false | CCC(C)C(CC)C(C)C | 156.21 | 42.9834 | -0.2899 | 2 | 1 | 18 | 46.33 | |
O=S1(=O)OCCC2CC1N2 | O=S1(=O)OCCC2CC1N2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)OCCC2CC1N2 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
CNN1C=C(CN)SC1=O | CNn1cc(CN)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 159.214 | 41.7551 | -0.4582 | 5 | 2 | 19 | 60.05 |
C=CC=CS(=O)(=O)C1CC1 | C=CC=CS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
OS(=O)(=O)C1CCCC=C1 | O=S(=O)(O)C1C=CCCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCCCC1 | 162.21 | 38.3276 | 0.9829 | 2 | 1 | 20 | 54.37 |
CN1NS(=O)(=O)CCN=C1 | CN1C=NCCS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCN=CNN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
ClC1=CC=NC2=C1CNC2 | Clc1ccnc2c1CNC2 | false | CC1CCCC2CCCC12 | c1cnc2c(c1)CNC2 | 154.6 | 39.7907 | 1.3382 | 2 | 1 | 17 | 24.92 |
COCC(C)N(C)C(N)=S | COCC(C)N(C)C(N)=S | true | CCCC(C)C(C)C(C)C | 162.258 | 45.8864 | 0.1967 | 2 | 1 | 24 | 38.49 | |
CC(C#C)C1=CC(O)=CS1 | C#CC(C)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.218 | 43.2318 | 2.1904 | 2 | 1 | 18 | 20.23 |
C=CNS(=O)(=O)CON=C | C=CNS(=O)(=O)CON=C | true | CCCCC(C)(C)CCC | 164.186 | 37.7535 | -0.361 | 4 | 1 | 18 | 67.76 | |
O=S1(=O)CCC=CC2OC12 | O=S1(=O)CCC=CC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCC=CC2OC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
CC1=CC2=C(NC(=N)C2)S1 | Cc1cc2c(s1)NC(=N)C2 | false | CC1CC2CC(C)CC2C1 | N=C1Cc2ccsc2N1 | 152.222 | 44.1094 | 2.00179 | 2 | 2 | 18 | 35.88 |
O=S1(=O)CCCC2NC2C1 | O=S1(=O)CCCC2NC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CCCC2NC2C1 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 56.08 |
OC1CC2COS(=O)(=O)C12 | O=S1(=O)OCC2CC(O)C21 | false | CC1CC2CCC(C)(C)C12 | O=S1(=O)OCC2CCC21 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CC1=C(Cl)C(=O)C=CC=C1 | Cc1ccccc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccccc1 | 154.596 | 42.459 | 2.00862 | 1 | 0 | 17 | 17.07 |
OCC=NN1CCS1(=O)=O | O=S1(=O)CCN1N=CCO | false | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 164.186 | 36.0706 | -1.3901 | 4 | 1 | 18 | 69.97 |
CC=C1CNC2=CSC=C12 | CC=C1CNc2cscc21 | false | CCC1CCC2CCCC12 | C=C1CNc2cscc21 | 151.234 | 46.4597 | 2.5769 | 2 | 1 | 19 | 12.03 |
CCC1=COS(=O)(=O)C1=C | C=C1C(CC)=COS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=COS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
NC(=S)NCC1=CC=CS1 | NC(=S)NCc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 172.278 | 47.9441 | 1.0813 | 2 | 2 | 18 | 38.05 |
C=C1CCNC2=NSC=C12 | C=C1CCNc2nscc21 | false | CC1CCCC2CCCC12 | C=C1CCNc2nscc21 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
CC1=NNC(S1)=NCC=O | Cc1n[nH]c(=NCC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 157.198 | 37.6957 | -0.12078 | 4 | 1 | 17 | 58.11 |
CC1C=CN(C(N)=S)C1=O | CC1C=CN(C(N)=S)C1=O | true | CC(C)C1CCC(C)C1C | O=C1CC=CN1 | 156.21 | 41.9354 | 0.222 | 2 | 1 | 18 | 46.33 |
CN1C=CC(Cl)=C1CC=C | C=CCc1c(Cl)ccn1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 155.628 | 44.324 | 2.407 | 1 | 0 | 20 | 4.93 |
ON(C=C)S(=O)(=O)CC#C | C#CCS(=O)(=O)N(O)C=C | false | CCCC(C)(C)C(C)CC | 161.182 | 36.4423 | -0.2159 | 3 | 1 | 17 | 57.61 | |
O=C1C=CN=C2C=CSN12 | O=c1ccnc2ccsn12 | false | CC1CCCC2CCCC12 | O=c1ccnc2ccsn12 | 152.178 | 39.339 | 0.756 | 4 | 0 | 14 | 34.37 |
CCNN(C)S(=O)(=O)CN | CCNN(C)S(=O)(=O)CN | true | CCCC(C)C(C)(C)CC | 167.234 | 39.4139 | -1.3113 | 4 | 2 | 23 | 75.43 | |
NCCC1=CN=CC(Cl)=C1 | NCCc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 156.616 | 42.0054 | 1.2362 | 2 | 1 | 19 | 38.91 |
CNN(C=C)S(=O)(=O)OC | C=CN(NC)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 166.202 | 37.0245 | -0.5425 | 4 | 1 | 20 | 58.64 | |
CC(=C)CCNC(=S)NN | C=C(C)CCNC(=S)NN | false | CCC(C)CCCC(C)C | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
C=C1CC(OS1(=O)=O)C=O | C=C1CC(C=O)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CCOS1(=O)=O | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
O=S1(=O)NC=CCN=CN1 | O=S1(=O)NC=CCN=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NC=CCN=CN1 | 161.186 | 37.6902 | -1.034 | 3 | 2 | 17 | 70.56 |
CN(C(C)=O)S(=O)(=O)CN | CC(=O)N(C)S(=O)(=O)CN | false | CCC(C)(C)C(C)C(C)C | 166.202 | 36.4182 | -1.2893 | 4 | 1 | 20 | 80.47 | |
O=CN1C2CC1S(=O)(=O)C2 | O=CN1C2CC1S(=O)(=O)C2 | true | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 161.182 | 33.8828 | -1.0284 | 3 | 0 | 17 | 54.45 |
C=NNC1=C(SC=C1)N=O | C=NNc1ccsc1N=O | false | CCCC1CCCC1CC | c1ccsc1 | 155.182 | 42.9457 | 2.1735 | 5 | 1 | 15 | 53.82 |
CN1C=CC2CN2S1(=O)=O | CN1C=CC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NC=CC2CN21 | 160.198 | 36.3168 | -0.6255 | 2 | 0 | 18 | 40.39 |
CC#CC1=NS(=O)(=O)C=C1 | CC#CC1=NS(=O)(=O)C=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 155.178 | 38.9448 | 0.3078 | 2 | 0 | 15 | 46.5 |
CN1CC(O)CS(=O)(=O)C1 | CN1CC(O)CS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCCNC1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.61 |
CC1(C)NCC2=CSC=C12 | CC1(C)NCc2cscc21 | false | CC1(C)CCC2CCCC21 | c1scc2c1CNC2 | 153.25 | 44.1847 | 2.0864 | 2 | 1 | 21 | 12.03 |
CCOC1=CSC(N)=C1C | CCOc1csc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
[O-][N+](=O)C1=CC=CC(Cl)=C1 | O=[N+]([O-])c1cccc(Cl)c1 | false | CC1CCCC(C(C)C)C1 | c1ccccc1 | 157.556 | 38.1064 | 2.2482 | 2 | 0 | 14 | 43.14 |
OC1C2OC3=CSC=C3C12 | OC1C2Oc3cscc3C12 | false | CC1C2CC3CCCC3C12 | c1scc2c1OC1CC21 | 154.19 | 37.4828 | 0.9672 | 3 | 1 | 16 | 29.46 |
CCN1CC2CN2NC1=S | CCN1CC2CN2NC1=S | true | CCC1CC2CC2CC1C | S=C1NCC2CN2N1 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.28 |
CNNC1=NSC=C1OC | CNNc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 159.214 | 41.3484 | 0.698 | 5 | 2 | 19 | 46.18 |
N#CC1=C(C=NS1)C1CO1 | N#Cc1sncc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CO1 | 152.178 | 35.522 | 1.08608 | 4 | 0 | 14 | 49.21 |
ONC1=CC2=CSN=C2C1 | ONC1=Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2csnc2C1 | 154.194 | 38.7172 | 1.0189 | 4 | 2 | 16 | 45.15 |
NC1CC2=C(CO)SN=C12 | NC1Cc2c1nsc2CO | false | CCC1CCC2C(C)CC12 | c1snc2c1CC2 | 156.21 | 38.6692 | 0.1913 | 4 | 2 | 18 | 59.14 |
NS(=O)(=O)C1CC(O)CN1 | NS(=O)(=O)C1CC(O)CN1 | true | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CC1C(N)CC2=C1SC=N2 | CC1c2scnc2CC1N | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 154.238 | 42.2084 | 1.13 | 3 | 1 | 20 | 38.91 |
CC1CNS(=O)(=O)NN=C1 | CC1C=NNS(=O)(=O)NC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)NCCC=NN1 | 163.202 | 37.7142 | -0.9541 | 3 | 2 | 19 | 70.56 |
OC1=C(C=C(S1)C#C)C#N | C#Cc1cc(C#N)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.174 | 38.6338 | 1.30668 | 3 | 1 | 13 | 44.02 |
CC1=CC(=CN)S(=O)(=O)O1 | CC1=CC(=CN)S(=O)(=O)O1 | true | CCC1CC(C)CC1(C)C | C=C1C=COS1(=O)=O | 161.182 | 36.0322 | 0.0503 | 4 | 1 | 17 | 69.39 |
C=C1OS(=O)(=O)CC11CN1 | C=C1OS(=O)(=O)CC12CN2 | false | CC1CC(C)(C)CC12CC2 | C=C1OS(=O)(=O)CC12CN2 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 65.31 |
NN1CC(O)(C=C)S1(=O)=O | C=CC1(O)CN(N)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 164.186 | 34.96 | -1.6199 | 4 | 2 | 18 | 83.63 |
CC(C)C1=C(O)C(C)=CS1 | Cc1csc(C(C)C)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
CC1(NCS1(=O)=O)C1CC1 | CC1(C2CC2)NCS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)CNC1C1CC1 | 161.226 | 38.0515 | 0.0881 | 3 | 1 | 21 | 46.17 |
C1NC1C=CC1=CC=NS1 | C(=CC1CN1)c1ccns1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CN1)c1ccns1 | 152.222 | 42.9387 | 1.1281 | 3 | 1 | 18 | 34.83 |
CC1=NC(CC2CO2)=NS1 | Cc1nc(CC2CO2)ns1 | false | CC1CCC(CC2CC2)C1 | c1nc(CC2CO2)ns1 | 156.21 | 38.09 | 0.78782 | 4 | 0 | 18 | 38.31 |
O=S1(=O)C=NNCC2CC12 | O=S1(=O)C=NNCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=NNCC2CC21 | 160.198 | 37.3095 | -0.6638 | 4 | 1 | 18 | 58.53 |
CC(N)=C(CO)S(N)(=O)=O | CC(N)=C(CO)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.202 | 37.0804 | -1.5426 | 4 | 3 | 20 | 106.41 | |
ON=CS(=O)(=O)NCC=C | C=CCNS(=O)(=O)C=NO | false | CCCCC(C)(C)CCC | 164.186 | 37.398 | -0.4907 | 4 | 2 | 18 | 78.76 | |
CCC1COS(=O)(=O)C1C | CCC1COS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
OCC1CN2SC=NC2=N1 | OCC1CN2SC=NC2=N1 | true | CCC1CC2CCCC2C1 | C1=NC2=NCCN2S1 | 157.198 | 41.0978 | -0.291 | 5 | 1 | 17 | 48.19 |
OC1C=CC2=C1NSC2=N | N=c1s[nH]c2c1C=CC2O | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2c1C=CC2 | 154.194 | 38.5182 | 0.61587 | 3 | 3 | 16 | 59.87 |
CN1SC=CC1=NC=NO | Cn1sccc1=NC=NO | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 157.198 | 39.1315 | 0.4048 | 4 | 1 | 17 | 49.88 |
CC1CC2=C(O1)SC=C2C | Cc1csc2c1CC(C)O2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCC2 | 154.234 | 42.85 | 2.37992 | 2 | 0 | 20 | 9.23 |
N=C1C=CSN1NCC#N | N#CCNn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 154.198 | 38.0044 | 0.09615 | 5 | 2 | 16 | 64.6 |
N=C(NC1=CC=NS1)C#N | N#CC(=N)Nc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 152.182 | 39.0764 | 1.05585 | 4 | 2 | 14 | 72.56 |
COC1CC2=CSN=C2O1 | COC1Cc2csnc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCO2 | 157.194 | 37.243 | 1.0505 | 4 | 0 | 17 | 31.35 |
CCC1=CC(C)S(=O)(=O)O1 | CCC1=CC(C)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CCC1=C(C#C)C(C)=NS1 | C#Cc1c(C)nsc1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 151.234 | 44.164 | 1.99522 | 2 | 0 | 19 | 12.89 |
CC1OS(=O)(=O)C1CC#C | C#CCC1C(C)OS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCO1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 43.37 |
N=C1SNC2=C1C=COC2 | N=c1s[nH]c2c1C=COC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1C=COC2 | 154.194 | 38.3474 | 1.05657 | 3 | 2 | 16 | 48.87 |
OC1=CN=C(COC=C)S1 | C=COCc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.194 | 38.7648 | 1.5088 | 4 | 1 | 17 | 42.35 |
CCS(=O)(=O)CC(=C)OC | C=C(CS(=O)(=O)CC)OC | false | CCC(C)CC(C)(C)CC | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
CCC1=CN=C2SN=CN12 | CCc1cnc2sncn12 | false | CCC1CCC2CCCC12 | c1cn2cnsc2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
N=C1SC=C2CC=CON12 | N=c1scc2n1OC=CC2 | false | CC1CCC2CCCCC12 | N=c1scc2n1OC=CC2 | 154.194 | 37.5877 | 0.52747 | 4 | 1 | 16 | 38.01 |
CNC(C#C)C1=NC=NS1 | C#CC(NC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 153.21 | 40.5427 | 0.4318 | 4 | 1 | 17 | 37.81 |
CC(C#N)C1=CC(N)=NS1 | CC(C#N)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 153.21 | 40.5544 | 1.35238 | 4 | 1 | 17 | 62.7 |
NCC1=NSC=C1CC#C | C#CCc1csnc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 42.5424 | 0.7775 | 3 | 1 | 18 | 38.91 |
CC(C)C1=CC(O)=C(O)S1 | CC(C)c1cc(O)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 158.222 | 41.7376 | 2.2827 | 3 | 2 | 20 | 40.46 |
C1OC1C1OC2=CSC=C12 | c1scc2c1OC2C1CO1 | false | C1CC2CC(C3CC3)C2C1 | c1scc2c1OC2C1CO1 | 154.19 | 37.428 | 1.5804 | 3 | 0 | 16 | 21.76 |
CN1CCC1C1=CSC=N1 | CN1CCC1c1cscn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCN2)cs1 | 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 16.13 |
O=C1CC(O1)C1=CSC=C1 | O=C1CC(c2ccsc2)O1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2ccsc2)O1 | 154.19 | 37.769 | 1.7361 | 3 | 0 | 16 | 26.3 |
CC1(CC1O)OS(C)(=O)=O | CC1(OS(C)(=O)=O)CC1O | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CN1C=C(Cl)C2=C1OCC2 | Cn1cc(Cl)c2c1OCC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)OCC2 | 157.6 | 39.622 | 1.6134 | 2 | 0 | 18 | 14.16 |
CS(=O)(=O)C1=CC(=C)CC1 | C=C1C=C(S(C)(=O)=O)CC1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=CCC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
COC=CC(=C)S(O)(=O)=O | C=C(C=COC)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.182 | 36.8376 | 0.548 | 3 | 1 | 18 | 63.6 |
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