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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1C(=O)SC(C)=C1N | CCn1c(N)c(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 158.226 | 43.4024 | 0.82032 | 4 | 1 | 20 | 48.02 |
CC(NC1=NSC=C1)C=C | C=CC(C)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 154.238 | 45.3957 | 2.1295 | 3 | 1 | 20 | 24.92 |
NC1CCC2=C1SC(=O)N2 | NC1CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCC2 | 156.21 | 40.1891 | 0.3824 | 3 | 2 | 18 | 58.88 |
COC(C)=C(C)S(N)(=O)=O | COC(C)=C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.214 | 38.4902 | 0.1727 | 3 | 1 | 21 | 69.39 |
|
CC1=C(CCO)C(O)=CS1 | Cc1scc(O)c1CCO | false | CCCC1C(C)CCC1C | c1ccsc1 | 158.222 | 41.5106 | 1.29692 | 3 | 2 | 20 | 40.46 |
CNCC=CC1=NSC=N1 | CNCC=Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.226 | 42.8697 | 0.7707 | 4 | 1 | 19 | 37.81 |
CCC1=CC2=C(O1)N=NS2 | CCc1cc2snnc2o1 | false | CCC1CC2CCCC2C1 | c1cc2snnc2o1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
OC1=C(N=CS1)C1CCC1 | Oc1scnc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1nc(C2CCC2)cs1 | 155.222 | 40.3708 | 2.1162 | 3 | 1 | 19 | 33.12 |
CCN(C)C1=NSC(N)=C1 | CCN(C)c1cc(N)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.242 | 45.4704 | 1.1814 | 4 | 1 | 21 | 42.15 |
C1CC2C1CC1=C2SC=C1 | c1cc2c(s1)C1CCC1C2 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)C1CCC1C2 | 150.246 | 43.488 | 2.7978 | 1 | 0 | 20 | 0 |
CC#CC1=C(N)C=C(C)S1 | CC#Cc1sc(C)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 151.234 | 46.0204 | 2.01012 | 2 | 1 | 19 | 26.02 |
CCC(CS(C)(=O)=O)=CC | CC=C(CC)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 |
|
CC(=C)OC1=NNC(=N)S1 | C=C(C)Oc1n[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ncs1 | 157.198 | 37.7614 | 0.86307 | 4 | 2 | 17 | 61.76 |
C=C(NC=O)C1=NC=CS1 | C=C(NC=O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 40.3477 | 0.8598 | 3 | 1 | 16 | 41.99 |
CC1=CN2NCCN=C2S1 | CC1=CN2NCCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2NCCN=C2S1 | 155.226 | 43.4917 | 0.7707 | 4 | 1 | 19 | 27.63 |
CCCC1=CSC(=O)N1C | CCCc1csc(=O)n1C | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 157.238 | 43.555 | 1.3993 | 3 | 0 | 21 | 22 |
OS(=O)(=O)C1CN(C1)N=C | C=NN1CC(S(=O)(=O)O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 164.186 | 36.4586 | -0.826 | 4 | 1 | 18 | 69.97 |
CC1OC1C1=C(O)SC=N1 | CC1OC1c1ncsc1O | false | CC1CCCC1C1CC1C | c1nc(C2CO2)cs1 | 157.194 | 37.0668 | 1.3085 | 4 | 1 | 17 | 45.65 |
CCS(=O)(=O)N1CC1(C)C | CCS(=O)(=O)N1CC1(C)C | true | CCC(C)(C)C1CC1(C)C | C1CN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.15 |
NC(=S)NC1CCCC1=C | C=C1CCCC1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1CCCC1 | 156.254 | 46.7001 | 0.9283 | 1 | 2 | 22 | 38.05 |
C=C1CNCCS(=O)(=O)N1 | C=C1CNCCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | C=C1CNCCS(=O)(=O)N1 | 162.214 | 38.9322 | -0.9773 | 3 | 2 | 20 | 58.2 |
CC1CN1C(=S)N(C)N=C | C=NN(C)C(=S)N1CC1C | false | CCC(C)C(C)C1CC1C | C1CN1 | 157.242 | 46.078 | 0.5228 | 2 | 0 | 21 | 18.61 |
CC=C(C)C1=NSC(N)=N1 | CC=C(C)c1nsc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
NCC1CC(N1)S(N)(=O)=O | NCC1CC(S(N)(=O)=O)N1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
N=C1NC(=S)N2C1CC2=O | N=C1NC(=S)N2C(=O)CC12 | false | CC1CC(C)C2C(C)CC12 | N=C1NC(=S)N2C(=O)CC12 | 155.182 | 38.7114 | -0.54733 | 3 | 2 | 15 | 56.19 |
CCC1=NSN=C1C(C)N | CCc1nsnc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsn1 | 157.242 | 41.8894 | 1.1202 | 4 | 1 | 21 | 51.8 |
OC1=CC(=CS1)C1CCN1 | Oc1cc(C2CCN2)cs1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CCN2)cs1 | 155.222 | 41.3445 | 1.4881 | 3 | 2 | 19 | 32.26 |
CC1=NN=C(CN2CC2)S1 | Cc1nnc(CN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1nnc(CN2CC2)s1 | 155.226 | 39.923 | 0.66212 | 4 | 0 | 19 | 28.79 |
CCC1=C(NC)SC=C1Cl | CCc1c(Cl)csc1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 175.684 | 48.2537 | 3.0056 | 2 | 1 | 20 | 12.03 |
CN1CC1C1=CC(Cl)=CN1 | CN1CC1c1cc(Cl)c[nH]1 | false | CC1CCC(C2CC2C)C1 | c1c[nH]c(C2CN2)c1 | 156.616 | 41.1737 | 1.6546 | 1 | 1 | 19 | 18.8 |
NC1=CC2=C(S1)SC(O)=C2 | Nc1cc2cc(O)sc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
CC1=C(ON=C1)S(C)(=O)=O | Cc1cnoc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 161.182 | 34.3498 | 0.38652 | 4 | 0 | 17 | 60.17 |
CC=CC1=CC(=NS1)C#N | CC=Cc1cc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
CC1=NN=C(S1)C1CCO1 | Cc1nnc(C2CCO2)s1 | false | CC1CCC(C2CCC2)C1 | c1nnc(C2CCO2)s1 | 156.21 | 37.956 | 1.30792 | 4 | 0 | 18 | 35.01 |
CC1CS(=O)(=O)C1OC=C | C=COC1C(C)CS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.0208 | 0.5371 | 3 | 0 | 20 | 43.37 |
CNC1=CC2=C(OC=N2)S1 | CNc1cc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CCCCCS(=O)(=O)CO | CCCCCS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.242 | 40.3976 | 0.5412 | 3 | 1 | 24 | 54.37 |
|
CCC(CN)C1=CSC=C1 | CCC(CN)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 155.266 | 46.4054 | 2.2004 | 2 | 1 | 23 | 26.02 |
COC=CS(=O)(=O)CC=C | C=CCS(=O)(=O)C=COC | false | CCCCC(C)(C)CCC | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 |
|
CN=C1C=C(SN1C)C=O | CN=c1cc(C=O)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 156.21 | 40.1645 | 0.4296 | 4 | 0 | 18 | 34.36 |
ON=C1CCNS(=O)(=O)C1 | O=S1(=O)CC(=NO)CCN1 | false | CCC1CCCC(C)(C)C1 | N=C1CCNS(=O)(=O)C1 | 164.186 | 35.628 | -0.8603 | 4 | 2 | 18 | 78.76 |
CNC1(C)COCS1(=O)=O | CNC1(C)COCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
CC(=CS(C)(=O)=O)C(N)=O | CC(=CS(C)(=O)=O)C(N)=O | true | CC(C)C(C)CC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 |
|
CCC1=C(C)N(O)C(=O)S1 | CCc1sc(=O)n(O)c1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 159.21 | 39.8785 | 1.01792 | 4 | 1 | 19 | 42.23 |
ClC1=C(SN=C1C=O)C=C | C=Cc1snc(C=O)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 173.624 | 42.6025 | 2.252 | 3 | 0 | 14 | 29.96 |
NC(=O)C1=CC(Cl)=CC=N1 | NC(=O)c1cc(Cl)ccn1 | false | CC1CCCC(C(C)C)C1 | c1ccncc1 | 156.572 | 37.7649 | 0.8339 | 2 | 1 | 15 | 55.98 |
NS(=O)(=O)C1CC1ON=C | C=NOC1CC1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CC1 | 164.186 | 35.9342 | -0.952 | 4 | 1 | 18 | 81.75 |
CC12CCNS(=O)(=O)C1N2 | CC12CCNS(=O)(=O)C1N2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)NCCC2NC21 | 162.214 | 36.8682 | -1.0025 | 3 | 2 | 20 | 68.11 |
CC1OC2=CSC(CN)=C12 | CC1Oc2csc(CN)c21 | false | CCC1CCC2CC(C)C12 | c1scc2c1CO2 | 155.222 | 41.2534 | 1.6602 | 3 | 1 | 19 | 35.25 |
NC(=S)N1NCC(=C)C1=O | C=C1CNN(C(N)=S)C1=O | false | CC(C)C1CCC(C)C1C | C=C1CNNC1=O | 157.198 | 40.7741 | -0.867 | 3 | 2 | 17 | 58.36 |
NC1C(O)C2=CSC(O)=C12 | NC1c2c(csc2O)C1O | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 157.194 | 37.872 | 0.5005 | 4 | 3 | 17 | 66.48 |
CC(=NO)C1=CSN=C1C | CC(=NO)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 40.8485 | 1.64972 | 4 | 1 | 18 | 45.48 |
CC1=NSC(C=CC#C)=C1 | C#CC=Cc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
N#CC1=CN2SC=NC2=N1 | N#Cc1cn2scnc2n1 | false | CCC1CC2CCCC2C1 | c1cn2scnc2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
NN=C1OC(N)=CC(Cl)=C1 | NN=c1cc(Cl)cc(N)o1 | false | CCC1CC(C)CC(C)C1 | N=c1cccco1 | 159.576 | 37.8808 | 0.2896 | 4 | 2 | 16 | 77.54 |
CC1(C)CNC2=C1C=CS2 | CC1(C)CNc2sccc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)NCC2 | 153.25 | 45.8347 | 2.4512 | 2 | 1 | 21 | 12.03 |
O=C1OC2=C(CC3CC23)S1 | O=c1oc2c(s1)CC1CC21 | false | CC1CC2CC3CC3C2C1 | O=c1oc2c(s1)CC1CC21 | 154.19 | 37.407 | 1.3609 | 3 | 0 | 16 | 30.21 |
NCC(N)C1=C(O)SC=N1 | NCC(N)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 159.214 | 39.7616 | -0.1928 | 5 | 3 | 19 | 85.16 |
NC1=C(Cl)C(N)=C(N1)C#N | N#Cc1[nH]c(N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.576 | 39.3425 | 0.70418 | 3 | 3 | 15 | 91.62 |
N=CNC1=NC=C(S1)C#C | C#Cc1cnc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.194 | 42.4554 | 1.14337 | 3 | 2 | 15 | 48.77 |
O=S1(=O)CN2C=CNC2=N1 | O=S1(=O)CN2C=CNC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CN2C=CNC2=N1 | 159.17 | 35.3365 | -0.9803 | 4 | 1 | 15 | 61.77 |
CNC(C)=C(C)S(C)(=O)=O | CNC(C)=C(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 163.242 | 42.2775 | 0.5018 | 3 | 1 | 23 | 46.17 |
|
C=CS(=O)(=O)CC#CC=O | C=CS(=O)(=O)CC#CC=O | true | CCCCCC(C)(C)CC | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 |
|
NC(=N)CN1C=CSC1=O | N=C(N)Cn1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 157.198 | 40.4931 | -0.15423 | 4 | 2 | 17 | 71.87 |
NCC1=NSC2=C1OC=C2 | NCc1nsc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CCC1=NC(=CS1)N1CC1 | CCc1nc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(N2CC2)cs1 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 15.9 |
O=S1(=O)CC2CC2CON1 | O=S1(=O)CC2CC2CON1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2CC2CON1 | 163.198 | 34.4715 | -0.5129 | 3 | 1 | 19 | 55.4 |
CCS(=O)(=O)C1(C)OC1C | CCS(=O)(=O)C1(C)OC1C | true | CCC(C)(C)C1(C)CC1C | C1CO1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 46.67 |
CC(N)=C(C=O)S(C)(=O)=O | CC(N)=C(C=O)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 163.198 | 37.7952 | -0.5799 | 4 | 1 | 19 | 77.23 |
|
CNS(=O)(=O)OCC(C)=C | C=C(C)COS(=O)(=O)NC | false | CCC(C)(C)CCC(C)C | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 |
|
CNC(C)(C)C1=NC=CS1 | CNC(C)(C)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 156.254 | 44.1997 | 1.5976 | 3 | 1 | 22 | 24.92 |
NC1C2CN(CC12)C(N)=S | NC(=S)N1CC2C(N)C2C1 | false | CC(C)C1CC2C(C)C2C1 | C1NCC2CC12 | 157.242 | 43.3138 | -0.8811 | 2 | 2 | 21 | 55.28 |
CCNC1=CSC(=N)N1C | CCNc1csc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 157.242 | 43.3084 | 0.99787 | 4 | 2 | 21 | 40.81 |
CS(=O)(=O)CN1N=CC=N1 | CS(=O)(=O)Cn1nccn1 | false | CC(C)(C)CC1CCCC1 | c1cn[nH]n1 | 161.186 | 34.8658 | -0.7198 | 5 | 0 | 17 | 64.85 |
CN(C=O)C1=C(C)N=NS1 | Cc1nnsc1N(C)C=O | false | CCC(C)C1CCCC1C | c1csnn1 | 157.198 | 39.113 | 0.43912 | 4 | 0 | 17 | 46.09 |
CN1C=CCCCNC1=S | CN1C=CCCCNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCCCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CCOC1COS(=O)(=O)C1 | CCOC1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
C=CC1NC1S(=O)(=O)C#C | C#CS(=O)(=O)C1NC1C=C | false | CCC1CC1C(C)(C)CC | C1CN1 | 157.194 | 38.6615 | -0.5242 | 3 | 1 | 17 | 56.08 |
CC(C=C)C1CNC(=S)N1 | C=CC(C)C1CNC(=S)N1 | false | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 156.254 | 46.8854 | 0.6548 | 1 | 2 | 22 | 24.06 |
CC(C)OCC1=NC=NS1 | CC(C)OCc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 158.226 | 39.834 | 1.4631 | 4 | 0 | 20 | 35.01 |
CC1=CSC(=N1)C(O)CN | Cc1csc(C(O)CN)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 40.8652 | 0.44362 | 4 | 2 | 20 | 59.14 |
O=S(=O)(C#CC#C)C1CC1 | C#CC#CS(=O)(=O)C1CC1 | false | CCCCC(C)(C)C1CC1 | C1CC1 | 154.19 | 38.5508 | 0.1577 | 2 | 0 | 16 | 34.14 |
O=CC1CCC2=C1SC=N2 | O=CC1CCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 153.206 | 39.24 | 1.3718 | 3 | 0 | 17 | 29.96 |
N=C1N=CSN1OC1CC1 | N=c1ncsn1OC1CC1 | false | CC1CCCC1CC1CC1 | N=c1ncsn1OC1CC1 | 157.198 | 35.5607 | 0.01507 | 5 | 1 | 17 | 50.9 |
CC1=CS(=O)(=O)NC=CN1 | CC1=CS(=O)(=O)NC=CN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNC=CN1 | 160.198 | 38.0882 | -0.1585 | 3 | 2 | 18 | 58.2 |
CC(C)C1=CSC(=O)N1O | CC(C)c1csc(=O)n1O | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 159.21 | 39.8525 | 1.2705 | 4 | 1 | 19 | 42.23 |
S=C1NNCC2CCCN12 | S=C1NNCC2CCCN12 | true | CC1CCCC2CCCC12 | S=C1NNCC2CCCN12 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.3 |
CNS(=O)(=O)C1NC1CO | CNS(=O)(=O)C1NC1CO | true | CCC1CC1C(C)(C)CC | C1CN1 | 166.202 | 35.777 | -2.1742 | 4 | 3 | 20 | 88.34 |
CON1C=C(Cl)C(C)=C1C | COn1cc(Cl)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.42 | 1.81674 | 2 | 0 | 20 | 14.16 |
CN1C(=S)NCC1=C(C)C | CC(C)=C1CNC(=S)N1C | false | CC(C)C1CCC(C)C1C | C=C1CNC(=S)N1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CC1CC1S(=O)(=O)CC#N | CC1CC1S(=O)(=O)CC#N | true | CCCC(C)(C)C1CC1C | C1CC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
S=C1NNC2=C(N1)C=CO2 | S=C1NNc2occc2N1 | false | CC1CCC2CCCC2C1 | S=C1NNc2occc2N1 | 155.182 | 41.6871 | 0.9065 | 3 | 3 | 15 | 49.23 |
COC1=C(CC#N)C=CS1 | COc1sccc1CC#N | false | CCCC1CCCC1CC | c1ccsc1 | 153.206 | 40.188 | 1.82278 | 3 | 0 | 17 | 33.02 |
N=CN1SC(=O)C=C1C#C | C#Cc1cc(=O)sn1C=N | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 152.178 | 40.6957 | 0.34627 | 4 | 1 | 14 | 45.85 |
CC1=NC(C)=C(Cl)C(N)=N1 | Cc1nc(C)c(Cl)c(N)n1 | false | CC1CC(C)C(C)C(C)C1 | c1cncnc1 | 157.604 | 40.9284 | 1.32904 | 3 | 1 | 18 | 51.8 |
CC(O)S(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)C(C)O | false | CC(C)CC(C)(C)C(C)C | 165.214 | 38.5503 | -0.2223 | 3 | 2 | 21 | 66.4 |
|
NCC1(CCC1)NC(N)=S | NCC1(NC(N)=S)CCC1 | false | CCC1(CC(C)C)CCC1 | C1CCC1 | 159.258 | 45.5575 | -0.299 | 2 | 3 | 23 | 64.07 |
CC(C=O)S(=O)(=O)N(C)C | CC(C=O)S(=O)(=O)N(C)C | true | CCC(C)C(C)(C)C(C)C | 165.214 | 38.1328 | -0.5348 | 3 | 0 | 21 | 54.45 |
|
NC1=CS(=O)(=O)C=CNC1 | NC1=CS(=O)(=O)C=CNC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCNC=C1 | 160.198 | 38.3329 | -0.7243 | 4 | 2 | 18 | 72.19 |
CS(=O)(=O)OCCN=CN | CS(=O)(=O)OCCN=CN | true | CCCCCCC(C)(C)C | 166.202 | 38.3422 | -1.0504 | 4 | 1 | 20 | 81.75 |
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