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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CC(C=NO)=CS1 | CCc1cc(C=NO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 43.0775 | 2.1186 | 3 | 1 | 19 | 32.59 |
CC1CC=CNC(=S)N1O | CC1CC=CNC(=S)N1O | true | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
CC(O)C(C)CS(O)(=O)=O | CC(O)C(C)CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 168.214 | 37.2604 | -0.1089 | 3 | 2 | 22 | 74.6 |
|
CN=C1NC2=C(S1)N=CO2 | CN=c1[nH]c2ocnc2s1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2ocnc2s1 | 155.182 | 37.7237 | 0.7479 | 4 | 1 | 15 | 54.18 |
CCC1=CC(=NO)N(N)S1 | CCc1cc(=NO)n(N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 39.1869 | 0.1157 | 5 | 2 | 19 | 63.54 |
OC1CC(O)S(=O)(=O)C=C1 | O=S1(=O)C=CC(O)CC1O | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCC1 | 164.182 | 34.6904 | -1.0021 | 4 | 2 | 18 | 74.6 |
OC1=CNOC2=C1C=CS2 | OC1=CNOc2sccc21 | false | CC1CCCC2CCCC12 | C1=Cc2ccsc2ON1 | 155.178 | 38.6885 | 1.5015 | 4 | 2 | 15 | 41.49 |
C=CC1OC2=CSC=C2O1 | C=CC1Oc2cscc2O1 | false | CCC1CC2CCCC2C1 | c1scc2c1OCO2 | 154.19 | 39.56 | 2.0314 | 3 | 0 | 16 | 18.46 |
CCC1=CSC2=C1N=CN2 | CCc1csc2[nH]cnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsc2[nH]1 | 152.222 | 43.3487 | 2.1868 | 2 | 1 | 18 | 28.68 |
CN1C=C(Cl)C=CC1=NN | Cn1cc(Cl)ccc1=NN | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 157.604 | 40.1734 | 0.4529 | 3 | 1 | 18 | 43.31 |
OCS(=O)(=O)N1C=CC=N1 | O=S(=O)(CO)n1cccn1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 162.17 | 33.6306 | -0.9892 | 5 | 1 | 16 | 72.19 |
CN1C(C=C)=CC(Cl)=C1N | C=Cc1cc(Cl)c(N)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.616 | 44.9264 | 1.9037 | 2 | 1 | 19 | 30.95 |
OC1CS(=O)(=O)NC11CC1 | O=S1(=O)CC(O)C2(CC2)N1 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CCC2(CC2)N1 | 163.198 | 34.8943 | -1.1871 | 3 | 2 | 19 | 66.4 |
CC1=C2OC(=C)CC2=CS1 | C=C1Cc2csc(C)c2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cscc2O1 | 152.218 | 42.528 | 2.50512 | 2 | 0 | 18 | 9.23 |
CCC1NS(=O)(=O)C1CN | CCC1NS(=O)(=O)C1CN | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
NC(=S)NCC1CCCO1 | NC(=S)NCC1CCCO1 | true | CC(C)CCC1CCCC1 | C1CCOC1 | 160.242 | 43.7621 | -0.0014 | 2 | 2 | 22 | 47.28 |
OC1CNC(=S)NCC1=C | C=C1CNC(=S)NCC1O | false | CC1CCC(C)C(C)CC1 | C=C1CCNC(=S)NC1 | 158.226 | 43.7502 | -0.6188 | 2 | 3 | 20 | 44.29 |
CCC=NNC(=S)NOC | CCC=NNC(=S)NOC | true | CCCCCC(C)CCC | 161.23 | 44.6614 | 0.4077 | 3 | 2 | 21 | 45.65 |
|
COC1=CC(C)NS1(=O)=O | COC1=CC(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
NCCC1=CCS(=O)(=O)N1 | NCCC1=CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CC1=CC(=O)C(O)S1(=O)=O | CC1=CC(=O)C(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1C=CS(=O)(=O)C1 | 162.166 | 33.6906 | -0.7939 | 4 | 1 | 16 | 71.44 |
CNC1=C(C)C(=O)SN1C | CNc1c(C)c(=O)sn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 158.226 | 43.8437 | 0.79692 | 4 | 1 | 20 | 34.03 |
COC(=C)NC(=S)N(C)C | C=C(NC(=S)N(C)C)OC | false | CCC(C)CC(C)C(C)C | 160.242 | 45.5697 | 0.5401 | 2 | 1 | 22 | 24.5 |
|
CCC1=COC2=C1C=CS2 | CCc1coc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2o1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
CCOC1=CSC(=C1)C#N | CCOc1csc(C#N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.206 | 40.203 | 2.01848 | 3 | 0 | 17 | 33.02 |
COC1=CC2=C(C1)SC=N2 | COC1=Cc2ncsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2ncsc2C1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CC1=C2SC=CN2C=C1O | Cc1c(O)cn2ccsc12 | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CC1OC2=C(O1)C(N)=CS2 | CC1Oc2scc(N)c2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCO2 | 157.194 | 39.4494 | 1.4475 | 4 | 1 | 17 | 44.48 |
C=CC=COS(=O)(=O)C#N | C=CC=COS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 159.166 | 34.9548 | 0.51358 | 4 | 0 | 15 | 67.16 |
|
CC(C=C)C(=C)NC(N)=S | C=CC(C)C(=C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 156.254 | 48.4221 | 1.1554 | 1 | 2 | 22 | 38.05 |
|
CC1(CC=NO1)S(N)(=O)=O | CC1(S(N)(=O)=O)CC=NO1 | false | CC(C)(C)C1(C)CCCC1 | C1=NOCC1 | 164.186 | 35.7062 | -0.6028 | 4 | 1 | 18 | 81.75 |
CC1(N)COC2=C1SN=C2 | CC1(N)COc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1OCC2 | 156.21 | 39.1484 | 0.7094 | 4 | 1 | 18 | 48.14 |
CC1CON2SC(=N)N=C12 | CC1COn2sc(=N)nc21 | false | CC1CC2CCC(C)C2C1 | N=c1nc2n(s1)OCC2 | 157.198 | 35.8207 | -0.03023 | 5 | 1 | 17 | 50.9 |
CCCNS(=O)(=O)OCC | CCCNS(=O)(=O)OCC | true | CCCCC(C)(C)CCC | 167.23 | 38.8395 | 0.2673 | 3 | 1 | 23 | 55.4 |
|
C=CN1SN=C(C=O)C1=N | C=Cn1snc(C=O)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 155.182 | 37.7332 | 0.33707 | 5 | 1 | 15 | 58.74 |
C=C1N2C=NSC2=NC1=O | C=C1C(=O)N=C2SN=CN12 | false | CC1CC2CCCC2C1C | C=C1C(=O)N=C2SN=CN12 | 153.166 | 39.504 | 0.3884 | 4 | 0 | 13 | 45.03 |
CC1NC1CC1=NC=NS1 | CC1NC1Cc1ncns1 | false | CC1CC1CC1CCCC1 | c1nsc(CC2CN2)n1 | 155.226 | 39.9987 | 0.4409 | 4 | 1 | 19 | 47.72 |
CC#CC1=C(SN=N1)C=O | CC#Cc1nnsc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 152.178 | 37.8485 | 0.722 | 4 | 0 | 14 | 42.85 |
CON1CC2CN2NC1=S | CON1CC2CN2NC1=S | true | CCC1CC2CC2CC1C | S=C1NCC2CN2N1 | 159.214 | 39.9427 | -0.6629 | 3 | 1 | 19 | 27.51 |
C=CN1C(=N)CNS1(=O)=O | C=CN1C(=N)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CNS(=O)(=O)N1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
CC(C)(C)C1=CC(=O)NS1 | CC(C)(C)c1cc(=O)[nH]s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1ccs[nH]1 | 157.238 | 43.6397 | 1.7339 | 2 | 1 | 21 | 32.86 |
ClC1=CNN2OCCN=C12 | ClC1=CNN2OCCN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NCCON2N1 | 159.576 | 37.1647 | 0.2305 | 4 | 1 | 16 | 36.86 |
O=S1(=O)CCCOC1C#C | C#CC1OCCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCCOC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
ClC1=C2OCCON2C=C1 | Clc1ccn2c1OCCO2 | false | CC1CCC2CCCCC12 | c1cc2n(c1)OCCO2 | 159.572 | 36.384 | 0.9625 | 3 | 0 | 16 | 23.39 |
NCC1=NN=C(CCO)S1 | NCc1nnc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 159.214 | 38.5902 | -0.4684 | 5 | 2 | 19 | 72.03 |
NC=CS(=O)(=O)NCCO | NC=CS(=O)(=O)NCCO | true | CCCCC(C)(C)CCC | 166.202 | 37.3357 | -1.672 | 4 | 3 | 20 | 92.42 |
|
CN=C1SC=NN1CC#C | C#CCn1ncsc1=NC | false | CCCC1CCCC1CC | N=c1[nH]ncs1 | 153.21 | 40.424 | 0.1083 | 4 | 0 | 17 | 30.18 |
CC(O)C#CC1=CSC=C1 | CC(O)C#Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 152.218 | 42.8778 | 1.4804 | 2 | 1 | 18 | 20.23 |
N=C1CC2N(CS2(=O)=O)N1 | N=C1CC2N(CS2(=O)=O)N1 | true | CC1CC2CC(C)(C)C2C1 | N=C1CC2N(CS2(=O)=O)N1 | 161.186 | 34.8932 | -1.11403 | 4 | 2 | 17 | 73.26 |
OC12CC1NCS(=O)(=O)C2 | O=S1(=O)CNC2CC2(O)C1 | false | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CNC2CC2C1 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
CNC12CC1CS(=O)(=O)C2 | CNC12CC1CS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
CC(CCN)C1=NN=CS1 | CC(CCN)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
CC(=CCO)C1=CSC=N1 | CC(=CCO)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
NC1CC2CNS(=O)(=O)C12 | NC1CC2CNS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)NCC2CCC21 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CNC(=N)C1=CSNC1=O | CNC(=N)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 157.198 | 40.8281 | -0.01883 | 3 | 3 | 17 | 68.74 |
NC1C2C=CCN2S1(=O)=O | NC1C2C=CCN2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2C=CCN21 | 160.198 | 36.5292 | -1.145 | 3 | 1 | 18 | 63.4 |
CC1=C(C#C)S(=O)(=O)C=C1 | C#CC1=C(C)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=C1 | 154.19 | 39.5928 | 0.8357 | 2 | 0 | 16 | 34.14 |
CC(C)NC1=C(C)N=NS1 | Cc1nnsc1NC(C)C | false | CC(C)CC1CCCC1C | c1csnn1 | 157.242 | 43.4047 | 1.66682 | 4 | 1 | 21 | 37.81 |
N=C1NC(=S)N2CC(=O)C12 | N=C1NC(=S)N2CC(=O)C12 | true | CC1CC(C)C2C(C)CC12 | N=C1NC(=S)N2CC(=O)C12 | 155.182 | 38.9614 | -0.89493 | 3 | 2 | 15 | 56.19 |
CC(O)(CN)C1=NSN=C1 | CC(O)(CN)c1cnsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsn1 | 159.214 | 38.5342 | -0.2957 | 5 | 2 | 19 | 72.03 |
CC1=CC2=C(S1)N=C(C)S2 | Cc1cc2sc(C)nc2s1 | false | CC1CC2CC(C)CC2C1 | c1nc2sccc2s1 | 169.274 | 46.971 | 2.97464 | 3 | 0 | 17 | 12.89 |
CC=CCC1=C(C)SC=C1 | CC=CCc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
CNC(=S)N1C(C)CC1C | CNC(=S)N1C(C)CC1C | true | CCC(C)C1C(C)CC1C | C1CNC1 | 158.27 | 47.0377 | 0.9734 | 1 | 1 | 24 | 15.27 |
CC(C)C1C=NOS1(=O)=O | CC(C)C1C=NOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=NO1 | 163.198 | 37.1228 | 0.3568 | 4 | 0 | 19 | 55.73 |
CC1C2N1N=CCS2(=O)=O | CC1C2N1N=CCS2(=O)=O | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)CC=NN2CC21 | 160.198 | 37.3678 | -0.5692 | 4 | 0 | 18 | 49.51 |
CC1NC(=S)NC1=CC#C | C#CC=C1NC(=S)NC1C | false | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 152.222 | 45.2474 | 0.3697 | 1 | 2 | 18 | 24.06 |
CS(=O)(=O)NC1CC(N)C1 | CS(=O)(=O)NC1CC(N)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CCC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
O=C1CC=CCNS1(=O)=O | O=C1CC=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CC=CCNS1(=O)=O | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CCNN(C=C)C(=S)NC | C=CN(NCC)C(=S)NC | false | CCCC(CC)C(C)CC | 159.258 | 47.3704 | 0.4607 | 2 | 2 | 23 | 27.3 |
|
CN1C=C(C)C=CNC1=S | CC1=CN(C)C(=S)NC=C1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CC=CN1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
NS(=O)(=O)C(O)CN1CC1 | NS(=O)(=O)C(O)CN1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 166.202 | 35.554 | -2.0911 | 4 | 2 | 20 | 83.4 |
CCN=C1SNC=C1OC | CCN=c1s[nH]cc1OC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 158.226 | 41.3257 | 1.0054 | 3 | 1 | 20 | 37.38 |
OC1=C2COC=CC2=NS1 | Oc1snc2c1COC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2nscc2CO1 | 155.178 | 37.6018 | 1.3496 | 4 | 1 | 15 | 42.35 |
O=S1(=O)CC(=CO1)C1CC1 | O=S1(=O)CC(C2CC2)=CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CC2)=CO1 | 160.194 | 35.6788 | 0.6403 | 3 | 0 | 18 | 43.37 |
CC#CCS(=O)(=O)N(C)N | CC#CCS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 162.214 | 39.1872 | -0.855 | 3 | 1 | 20 | 63.4 |
|
CCC1=CCC2=C1N=CS2 | CCC1=CCc2scnc21 | false | CCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
CC#CC1=C(O)C(N)=NS1 | CC#Cc1snc(N)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 154.194 | 40.7432 | 0.8023 | 4 | 2 | 16 | 59.14 |
NC1=NC(OCC#C)=CS1 | C#CCOc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
CCNS(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)NCC | false | CCCC(C)(C)CC(C)C | 164.23 | 40.5462 | -0.0361 | 2 | 2 | 22 | 58.2 |
|
CCC1=CSC=C1C(N)=O | CCc1cscc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.222 | 42.2149 | 1.4094 | 2 | 1 | 19 | 43.09 |
CCN(C=C)S(=O)(=O)NO | C=CN(CC)S(=O)(=O)NO | false | CCC(CC)C(C)(C)CC | 166.202 | 36.419 | -0.3246 | 3 | 2 | 20 | 69.64 |
|
OCC1(OCS1(=O)=O)C=C | C=CC1(CO)OCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)COC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CON1CC=NN(C)C1=S | CON1CC=NN(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NCC=NN1 | 159.214 | 42.568 | 0.0659 | 3 | 0 | 19 | 28.07 |
CCC=CCC1=NC=NS1 | CCC=CCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
C=CN(C=N)S(=O)(=O)C=C | C=CN(C=N)S(=O)(=O)C=C | true | CCC(CC)C(C)(C)CC | 160.198 | 39.9365 | 0.51227 | 3 | 1 | 18 | 61.23 |
|
C=C1OC(=O)S(=O)(=O)C1=C | C=C1OC(=O)S(=O)(=O)C1=C | true | CC1CC(C)C(C)(C)C1C | C=C1OC(=O)S(=O)(=O)C1=C | 160.15 | 33.6808 | 0.5788 | 4 | 0 | 14 | 60.44 |
O=CC1C2CNS(=O)(=O)N12 | O=CC1C2CNS(=O)(=O)N12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CN21 | 162.17 | 32.4015 | -1.9139 | 3 | 1 | 16 | 66.25 |
OC1C=C(CS1(=O)=O)C=O | O=CC1=CC(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 162.166 | 33.9406 | -1.1415 | 4 | 1 | 16 | 71.44 |
CCCC1=NSC(O)=C1N | CCCc1nsc(O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 42.1862 | 1.3834 | 4 | 2 | 20 | 59.14 |
S=C1N2CC2C2=CCCN12 | S=C1N2CCC=C2C2CN12 | false | CC1C2CCCC2C2CC12 | S=C1N2CCC=C2C2CN12 | 152.222 | 42.498 | 0.5587 | 1 | 0 | 18 | 6.25 |
OCC1=CC2=C(S1)C=CC2 | OCc1cc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 152.218 | 42.9798 | 1.8097 | 2 | 1 | 18 | 20.23 |
OCC1CNC2=C1N=CS2 | OCC1CNc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NCC2 | 156.21 | 40.4305 | 0.6445 | 4 | 2 | 18 | 45.15 |
CC1NCCC(O)S1(=O)=O | CC1NCCC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCCNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
ClC1=CSN=C1C1CCN1 | Clc1csnc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)ns1 | 174.656 | 42.4847 | 1.8309 | 3 | 1 | 17 | 24.92 |
CC1CN2SC(=O)C(Cl)=C12 | CC1Cn2sc(=O)c(Cl)c21 | false | CC1CC2CC(C)C2C1C | O=c1cc2n(s1)CC2 | 175.64 | 42.004 | 1.6803 | 3 | 0 | 16 | 22 |
OCC1=NC(C=C)=C(O)S1 | C=Cc1nc(CO)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.194 | 39.7926 | 0.984 | 4 | 2 | 17 | 53.35 |
CC1(C)C2C=CNC(=S)N12 | CC1(C)C2C=CNC(=S)N21 | false | CC1CCCC2C1C2(C)C | S=C1NC=CC2CN12 | 154.238 | 44.5797 | 0.851 | 1 | 1 | 20 | 15.04 |
O=S1(=O)CC2(CC2N1)C#C | C#CC12CC1NS(=O)(=O)C2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 157.194 | 36.5935 | -0.6887 | 2 | 1 | 17 | 46.17 |
CCC(=C)C=CS(C)(=O)=O | C=C(C=CS(C)(=O)=O)CC | false | CCC(C)CCC(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 |
|
CCC(=N)N1C=CSC1=O | CCC(=N)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 156.21 | 41.9947 | 1.14517 | 4 | 1 | 18 | 45.85 |
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