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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1C=CN=C2SNC=C12 | O=c1ccnc2s[nH]cc1-2 | false | CC1CCCC2CCCC12 | O=c1ccnc2s[nH]cc1-2 | 152.178 | 39.3567 | 0.9362 | 3 | 1 | 14 | 45.75 |
O=C1SNC2=C1C=NC=N2 | O=c1s[nH]c2ncncc12 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2ncncc12 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
NS(=O)(=O)NC1=CCCC1 | NS(=O)(=O)NC1=CCCC1 | true | CC(C)(C)CC1CCCC1 | C1=CCCC1 | 162.214 | 38.1769 | -0.1527 | 2 | 2 | 20 | 72.19 |
CCNC(=S)NC(=C)CC | C=C(CC)NC(=S)NCC | false | CCCC(C)CC(C)CC | 158.27 | 48.8414 | 1.3941 | 1 | 2 | 24 | 24.06 |
|
CC1=NSC=C1C=CC=O | Cc1nscc1C=CC=O | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
NN(C=C)C(=S)NCC=C | C=CCNC(=S)N(N)C=C | false | CCCCC(C)C(C)CC | 157.242 | 47.0211 | 0.3661 | 2 | 2 | 21 | 41.29 |
|
CC(=O)CC1=CC=C(N)S1 | CC(=O)Cc1ccc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.1164 | 1.4618 | 3 | 1 | 19 | 43.09 |
CN(N=C)C(=S)NCC=O | C=NN(C)C(=S)NCC=O | false | CCCCC(C)C(C)CC | 159.214 | 43.9767 | -0.3928 | 3 | 1 | 19 | 44.7 |
|
NC(=N)C1CS(=O)(=O)CO1 | N=C(N)C1CS(=O)(=O)CO1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 164.186 | 35.4409 | -1.30653 | 4 | 2 | 18 | 93.24 |
NC(C=C)C1=COC=C1Cl | C=CC(N)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 157.6 | 40.8434 | 2.1188 | 2 | 1 | 18 | 39.16 |
ON=CCC1=COC=C1Cl | ON=CCc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 159.572 | 37.7005 | 1.9355 | 3 | 1 | 16 | 45.73 |
CCC1=COS(=O)(=O)OC1 | CCC1=COS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)OC=CCO1 | 164.182 | 34.3308 | 0.5719 | 4 | 0 | 18 | 52.6 |
C=CC1=C2N=CSN2N=C1 | C=Cc1cnn2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsn2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CN1C(CN)=CC(Cl)=C1O | Cn1c(CN)cc(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 39.9792 | 0.8428 | 3 | 2 | 19 | 51.18 |
CNC1CNC2=CSN=C12 | CNC1CNc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1NCC2 | 155.226 | 42.4044 | 0.8291 | 4 | 2 | 19 | 36.95 |
CC1=CSN=C1CC(O)=O | Cc1csnc1CC(=O)O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.194 | 38.1908 | 1.07862 | 3 | 1 | 17 | 50.19 |
ON=C1CNCCS1(=O)=O | O=S1(=O)CCNCC1=NO | false | CCC1CCCCC1(C)C | N=C1CNCCS1(=O)=O | 164.186 | 35.878 | -1.2079 | 5 | 2 | 18 | 78.76 |
O=C1SN(C=CC#C)C=N1 | C#CC=Cn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 152.178 | 40.537 | 0.4087 | 4 | 0 | 14 | 34.89 |
CS(=O)(=O)C1CC1(O)C#N | CS(=O)(=O)C1CC1(O)C#N | true | CCC1(C)CC1C(C)(C)C | C1CC1 | 161.182 | 33.8116 | -0.94202 | 4 | 1 | 17 | 78.16 |
CC1NCC2OC1S2(=O)=O | CC1NCC2OC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2CNCC1O2 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 55.4 |
CNC(=S)N1NCCC1=C | C=C1CCNN1C(=S)NC | false | CCC(C)C1CCCC1C | C=C1CCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CC1=C2COC2=C(S1)C=C | C=Cc1sc(C)c2c1OC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 152.218 | 43.479 | 2.59192 | 2 | 0 | 18 | 9.23 |
C=C1CC2=CSN=C2CO1 | C=C1Cc2csnc2CO1 | false | CC1CCC2CCCC2C1 | C=C1Cc2csnc2CO1 | 153.206 | 39.747 | 1.7295 | 3 | 0 | 17 | 22.12 |
NN1C(=C)CNCS1(=O)=O | C=C1CNCS(=O)(=O)N1N | false | CC1CCCC(C)(C)C1C | C=C1CNCS(=O)(=O)N1 | 163.202 | 36.9559 | -1.4337 | 4 | 2 | 19 | 75.43 |
O=S(=O)(C#C)C#CC1CO1 | C#CS(=O)(=O)C#CC1CO1 | false | CCC(C)(C)CCC1CC1 | C1CO1 | 156.162 | 35.2688 | -0.6484 | 3 | 0 | 14 | 46.67 |
OC=C1OCC2=C1SC=C2 | OC=C1OCc2ccsc21 | false | CCC1CCC2CCCC12 | C=C1OCc2ccsc21 | 154.19 | 39.7138 | 2.1347 | 3 | 1 | 16 | 29.46 |
S=C1NCCC=C(N1)C#N | N#CC1=CCCNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=CCCN1 | 153.21 | 42.0494 | 0.26168 | 2 | 2 | 17 | 47.85 |
O=CC12CC(CC1)S2(=O)=O | O=CC12CCC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 160.194 | 35.3538 | -0.095 | 3 | 0 | 18 | 51.21 |
NC1=CSC2=C1CC(=N)N2 | N=C1Cc2c(N)csc2N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2ccsc2N1 | 153.21 | 43.7848 | 1.27557 | 3 | 3 | 17 | 61.9 |
CNC1C2NC(=S)N(C)C12 | CNC1C2NC(=S)N(C)C12 | true | CCC1C2CC(C)C(C)C12 | S=C1NC2CC2N1 | 157.242 | 43.9204 | -0.8549 | 2 | 2 | 21 | 27.3 |
CS(=O)(=O)C1=CC(O)C=C1 | CS(=O)(=O)C1=CC(O)C=C1 | true | CC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
CC1=CS(=O)(=O)C(=N)N=C1 | CC1=CS(=O)(=O)C(=N)N=C1 | true | CC1CCC(C)C(C)(C)C1 | N=C1N=CC=CS1(=O)=O | 158.182 | 38.8955 | 0.32417 | 3 | 1 | 16 | 70.35 |
CC12CC(C1)S(=O)(=O)C2=C | C=C1C2(C)CC(C2)S1(=O)=O | false | CC1C2(C)CC(C2)C1(C)C | C=C1C2CC(C2)S1(=O)=O | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
CC#CC(N)C1=CN=CS1 | CC#CC(N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 152.222 | 42.4924 | 1.1662 | 3 | 1 | 18 | 38.91 |
CN=C1SNC2=C1C(O)C2 | CN=c1s[nH]c2c1C(O)C2 | false | CCC1CCC2CC(C)C12 | N=c1s[nH]c2c1CC2 | 156.21 | 38.8205 | 0.1962 | 3 | 2 | 18 | 48.38 |
CCC1=C(Cl)C(=O)C=CN1 | CCc1[nH]ccc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cc[nH]cc1 | 157.6 | 41.4507 | 1.5907 | 1 | 1 | 18 | 32.86 |
CC1C(N)C1C1=CN=NS1 | CC1C(N)C1c1cnns1 | false | CC1C(C)C1C1CCCC1 | c1nnsc1C1CC1 | 155.226 | 39.7894 | 0.5987 | 4 | 1 | 19 | 51.8 |
NC(=S)NC1=CCCCC1 | NC(=S)NC1=CCCCC1 | true | CC(C)CC1CCCCC1 | C1=CCCCC1 | 156.254 | 46.4721 | 1.2775 | 1 | 2 | 22 | 38.05 |
CN(C)C1=NSC=C1CO | CN(C)c1nscc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 42.3638 | 0.7014 | 4 | 1 | 20 | 36.36 |
CC=CC1(O)CS(=O)(=O)C1 | CC=CC1(O)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
NC1C2CC3=CSN=C3C12 | NC1C2Cc3csnc3C12 | false | CC1C2CC3CCCC3C12 | c1snc2c1CC1CC21 | 152.222 | 40.0244 | 0.7399 | 3 | 1 | 18 | 38.91 |
CCC(=C)C1=CC(Cl)=CS1 | C=C(CC)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 172.68 | 48.654 | 3.8247 | 1 | 0 | 19 | 0 |
CC1=C2CCCN=C2SN1 | CC1=C2CCCN=C2SN1 | true | CC1CCC2CCCCC12 | C1=C2CCCN=C2SN1 | 154.238 | 44.9627 | 1.7041 | 3 | 1 | 20 | 24.39 |
C=CCC=CC1=NN=NS1 | C=CCC=Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
CNC(C)C1=CC(C)=NS1 | CNC(C)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.254 | 44.3257 | 1.73192 | 3 | 1 | 22 | 24.92 |
N=C1CCCNS(=O)(=O)N1 | N=C1CCCNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | N=C1CCCNS(=O)(=O)N1 | 163.202 | 37.0189 | -0.81853 | 3 | 3 | 19 | 82.05 |
CC1=NSC=C1N(O)C=N | Cc1nscc1N(O)C=N | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.198 | 39.9002 | 1.25419 | 4 | 2 | 17 | 60.21 |
O=S1(=O)OC2CCCNC12 | O=S1(=O)OC2CCCNC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)OC2CCCNC21 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
COC1=C2C(=O)NC2=CS1 | COc1scc2c1C(=O)N2 | false | CCC1CCC2CC(C)C12 | O=C1Nc2cscc21 | 155.178 | 38.8242 | 1.3224 | 3 | 1 | 15 | 38.33 |
CC(CC1=CSN=N1)C=C | C=CC(C)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.238 | 42.974 | 1.9027 | 3 | 0 | 20 | 25.78 |
O=C1CNC(=S)N2CC2C1 | O=C1CNC(=S)N2CC2C1 | true | CC1CCC(C)C2CC2C1 | O=C1CNC(=S)N2CC2C1 | 156.21 | 40.7187 | -0.4821 | 2 | 1 | 18 | 32.11 |
C1CC(CN1)C1=CSN=N1 | c1snnc1C1CCNC1 | false | C1CCC(C2CCCC2)C1 | c1snnc1C1CCNC1 | 155.226 | 40.1367 | 0.615 | 4 | 1 | 19 | 37.81 |
OC1=CN=C(S1)C1CCN1 | Oc1cnc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCN2)n1 | 156.21 | 39.1395 | 0.8831 | 4 | 2 | 18 | 45.15 |
COC1=CC(CCN)=NS1 | COc1cc(CCN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 41.4244 | 0.6529 | 4 | 1 | 20 | 48.14 |
O=C1CCS(=O)(=O)C=NN1 | O=C1CCS(=O)(=O)C=NN1 | true | CC1CCCC(C)(C)CC1 | O=C1CCS(=O)(=O)C=NN1 | 162.17 | 35.0385 | -1.1356 | 4 | 1 | 16 | 75.6 |
CC1=CC2=CSC(=N)N2C1 | CC1=Cc2csc(=N)n2C1 | false | CC1CC2CCC(C)C2C1 | N=c1scc2n1CC=C2 | 152.222 | 41.8147 | 1.44597 | 3 | 1 | 18 | 28.78 |
CCS(=O)(=O)C1CCC1C | CCS(=O)(=O)C1CCC1C | true | CCC(C)(C)C1CCC1C | C1CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CCNC(N)=CS(O)(=O)=O | CCNC(N)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.202 | 37.4957 | -0.7587 | 4 | 3 | 20 | 92.42 |
|
ClC1=CN=CN=C1CC#C | C#CCc1ncncc1Cl | false | CCCC1CCCCC1C | c1cncnc1 | 152.584 | 39.579 | 1.3057 | 2 | 0 | 15 | 25.78 |
CCN=C(NC(N)=S)C=O | CCN=C(C=O)NC(N)=S | false | CCCC(CC)CC(C)C | 159.214 | 43.9611 | -0.5631 | 3 | 2 | 19 | 67.48 |
|
CC1=C(CC=C)C(Cl)=CN1 | C=CCc1c(Cl)c[nH]c1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 155.628 | 44.4407 | 2.70502 | 0 | 1 | 20 | 15.79 |
CC1(CO)CN1S(C)(=O)=O | CC1(CO)CN1S(C)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.38 |
CC1=C(N)C(Cl)=C(CN)N1 | Cc1[nH]c(CN)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 42.8435 | 1.01742 | 2 | 3 | 20 | 67.83 |
CC1=C(Cl)C=NN1C=NO | Cc1c(Cl)cnn1C=NO | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 37.6505 | 1.11052 | 4 | 1 | 16 | 50.41 |
NC1=CC(Cl)=C(O)N1C=N | N=Cn1c(N)cc(Cl)c1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.576 | 39.7009 | 0.88447 | 4 | 3 | 16 | 75.03 |
CC12CN1C(=S)NCCC2 | CC12CCCNC(=S)N1C2 | false | CC1CCCCC2(C)CC12 | S=C1NCCCC2CN12 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.04 |
NS(=O)(=O)C=C1COC=C1 | NS(=O)(=O)C=C1C=COC1 | false | CC(C)(C)CC1CCCC1 | C=C1C=COC1 | 161.182 | 36.2822 | -0.2973 | 3 | 1 | 17 | 69.39 |
CCC=CC(=C)NC(N)=S | C=C(C=CCC)NC(N)=S | false | CCCCC(C)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 |
|
NN=CC1CC2=CSC=C12 | NN=CC1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CC2 | 152.222 | 43.4434 | 1.3323 | 3 | 1 | 18 | 38.38 |
C1ONC2=NSC=C2C=C1 | C1=Cc2csnc2NOC1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2NOC1 | 154.194 | 40.7227 | 1.5134 | 4 | 1 | 16 | 34.15 |
CCN(C)NS(=O)(=O)C=C | C=CS(=O)(=O)NN(C)CC | false | CCC(C)CC(C)(C)CC | 164.23 | 40.5565 | -0.084 | 3 | 1 | 22 | 49.41 |
|
CC=CC(=C)C1=CSC=N1 | C=C(C=CC)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CC1=CC(C=CO)=C(C)S1 | Cc1cc(C=CO)c(C)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 45.4558 | 2.89364 | 2 | 1 | 20 | 20.23 |
CCOC=CC1=CSC=N1 | CCOC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
CCC=CC1=NSC(O)=C1 | CCC=Cc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
O=S1(=O)OC=COCC=C1 | O=S1(=O)C=CCOC=CO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCOC=CO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
NNS(=O)(=O)COCC=C | C=CCOCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 166.202 | 37.2589 | -1.0604 | 4 | 2 | 20 | 81.42 |
|
CC(C)=CC1=CSC(N)=N1 | CC(C)=Cc1csc(N)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CC(N)C1(C)CN1C(N)=S | CC(N)C1(C)CN1C(N)=S | true | CC(C)C1CC1(C)C(C)C | C1CN1 | 159.258 | 45.5458 | -0.3485 | 2 | 2 | 23 | 55.05 |
CC(=O)OC1=C(C)C=NS1 | CC(=O)Oc1sncc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.194 | 38.16 | 1.37682 | 4 | 0 | 17 | 39.19 |
N=CNC1=CSC(C=O)=C1 | N=CNc1csc(C=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.194 | 42.1129 | 1.57957 | 3 | 2 | 16 | 52.95 |
C=C1CCNC(=N)S1(=O)=O | C=C1CCNC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1CCNC(=N)S1(=O)=O | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
O=C1NC(CCC#N)=CS1 | N#CCCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 38.8737 | 0.89258 | 3 | 1 | 16 | 56.65 |
CC(C)OC1=NSC(O)=C1 | CC(C)Oc1cc(O)sn1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 159.21 | 39.5428 | 1.6359 | 4 | 1 | 19 | 42.35 |
CC1=NC=C(CNC=O)S1 | Cc1ncc(CNC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 39.7547 | 0.69752 | 3 | 1 | 18 | 41.99 |
NCC=CNC(=S)N1CC1 | NCC=CNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.06 |
CCON1C=CCNC1=S | CCON1C=CCNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
NC1=C2N=CC(=C)C2=CS1 | C=C1C=Nc2c1csc2N | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2cscc21 | 150.206 | 45.9174 | 2.0594 | 3 | 1 | 16 | 38.38 |
CN(C)C=NS(=O)(=O)CO | CN(C)C=NS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 166.202 | 38.1846 | -1.1441 | 3 | 1 | 20 | 69.97 |
|
C=C1CC=NN=CS1(=O)=O | C=C1CC=NN=CS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CC=NN=CS1(=O)=O | 158.182 | 39.6608 | 0.3327 | 4 | 0 | 16 | 58.86 |
C=CC1=NOC2=C1SN=C2 | C=Cc1noc2cnsc12 | false | CCC1CCC2CCCC12 | c1nsc2cnoc12 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CC1CC1CC1=CSN=C1 | CC1CC1Cc1cnsc1 | false | CC1CC1CC1CCCC1 | c1nscc1CC1CC1 | 153.25 | 43.089 | 2.3416 | 2 | 0 | 21 | 12.89 |
O=CCCN1SC(=O)C=C1 | O=CCCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 39.26 | 0.4988 | 4 | 0 | 17 | 39.07 |
O=S1(=O)COC=CCNN1 | O=S1(=O)COC=CCNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)COC=CCNN1 | 164.186 | 35.1502 | -1.0882 | 4 | 2 | 18 | 67.43 |
CC1=C2N(SC=C2Cl)N=C1 | Cc1cnn2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsn2n1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
CC(=C)C(C)(N)S(O)(=O)=O | C=C(C)C(C)(N)S(=O)(=O)O | false | CC(C)C(C)(C)C(C)(C)C | 165.214 | 38.955 | 0.1252 | 3 | 2 | 21 | 80.39 |
|
CC1=C(Cl)C(=N)N=CN1O | Cc1c(Cl)c(=N)ncn1O | false | CC1CCC(C)C(C)C1C | N=c1cc[nH]cn1 | 159.576 | 35.0132 | 0.56169 | 4 | 2 | 16 | 61.9 |
CC(C)C1(C)CCS1(=O)=O | CC(C)C1(C)CCS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CNC1=CN(O)C(S1)=NC | CN=c1sc(NC)cn1O | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 40.5272 | 0.3591 | 5 | 2 | 19 | 49.55 |
C=NNC1COS(=O)(=O)C1 | C=NNC1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
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