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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=NN=C)C1=CSN=C1 | C=NN=C(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.21 | 43.874 | 1.5677 | 4 | 0 | 17 | 37.61 |
CCS(=O)(=O)C(C#C)C#C | C#CC(C#C)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 156.206 | 40.9148 | 0.0561 | 2 | 0 | 18 | 34.14 |
|
NC(=N)CC1CS(=O)(=O)C1 | N=C(N)CC1CS(=O)(=O)C1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.214 | 38.6749 | -0.64293 | 3 | 2 | 20 | 84.01 |
CC1C(C)S(=O)(=O)CC1=C | C=C1CS(=O)(=O)C(C)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)C1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CC1CC=CN1S(C)(=O)=O | CC1CC=CN1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNCC1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CN1CCCC2=NSC=C12 | CN1CCCc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1NCCC2 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 16.13 |
ON1C(=C)CC=CS1(=O)=O | C=C1CC=CS(=O)(=O)N1O | false | CC1CCCC(C)(C)C1C | C=C1CC=CS(=O)(=O)N1 | 161.182 | 35.4423 | 0.4385 | 3 | 1 | 17 | 57.61 |
CC(CCO)C1=NSC=C1 | CC(CCO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.238 | 42.2318 | 1.629 | 3 | 1 | 21 | 33.12 |
CC=COCS(=O)(=O)NN | CC=COCS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 166.202 | 37.0089 | -0.7128 | 4 | 2 | 20 | 81.42 |
|
CC(=O)C1=NS(=O)(=O)N=C1 | CC(=O)C1=NS(=O)(=O)N=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 160.154 | 35.5278 | -0.6544 | 3 | 0 | 14 | 75.93 |
CC1=NN=CC(=O)C(Cl)=C1 | Cc1cc(Cl)c(=O)cnn1 | false | CC1CCCC(C)C(C)C1 | O=c1cccnnc1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CC(C=O)C1CNC(=S)N1 | CC(C=O)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 158.226 | 42.7524 | -0.3323 | 2 | 2 | 20 | 41.13 |
CN=CN1CCOS1(=O)=O | CN=CN1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCO1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CNC1=C(Cl)C=NN1C=C | C=Cn1ncc(Cl)c1NC | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 157.604 | 43.1707 | 1.6787 | 3 | 1 | 18 | 29.85 |
CC1=CSN2OC=NN=C12 | CC1=CSN2OC=NN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NN=CON2S1 | 155.182 | 40.199 | 1.141 | 5 | 0 | 15 | 37.19 |
COS(=O)(=O)C(=C)C=CC | C=C(C=CC)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
NNS(=O)(=O)N1C=CC=C1 | NNS(=O)(=O)n1cccc1 | false | CCC(C)(C)C1CCCC1 | c1cc[nH]c1 | 161.186 | 36.0729 | -0.9557 | 4 | 2 | 17 | 77.12 |
C=NOC1CNCS1(=O)=O | C=NOC1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
OCCS(=O)(=O)C1CCC1 | O=S(=O)(CCO)C1CCC1 | false | CCCC(C)(C)C1CCC1 | C1CCC1 | 164.226 | 38.5116 | -0.054 | 3 | 1 | 22 | 54.37 |
NC1CCCOS(=O)(=O)C1 | NC1CCCOS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCCO1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
O=C1NC=C(S1)C1CCO1 | O=c1[nH]cc(C2CCO2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]cc(C2CCO2)s1 | 157.194 | 38.2497 | 0.8978 | 3 | 1 | 17 | 42.09 |
CN(C)C1=CN(C)C(=O)S1 | CN(C)c1cn(C)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 158.226 | 43.887 | 0.5128 | 4 | 0 | 20 | 25.24 |
CC1=C2C(O)CN=C2SN1 | CC1=C2C(=NCC2O)SN1 | false | CC1CCC2CCC(C)C12 | C1=C2CCN=C2SN1 | 156.21 | 41.7355 | 0.2848 | 4 | 2 | 18 | 44.62 |
C=C1NS(=O)(=O)C2OCC12 | C=C1NS(=O)(=O)C2OCC12 | true | CC1CC(C)(C)C2CCC12 | C=C1NS(=O)(=O)C2OCC12 | 161.182 | 34.4255 | -0.5944 | 3 | 1 | 17 | 55.4 |
NC=C(C=O)C1=NSC=N1 | NC=C(C=O)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 155.182 | 38.1374 | 0.0366 | 5 | 1 | 15 | 68.87 |
S1C=C2N3C=CN=C3C2=N1 | c1cn2c(n1)-c1nscc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cn2c(n1)-c1nscc1-2 | 149.178 | 38.23 | 1.3092 | 4 | 0 | 13 | 30.71 |
CCCC1=C(O)NC(=O)S1 | CCCc1sc(=O)[nH]c1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.5995 | 1.0945 | 3 | 2 | 19 | 53.09 |
C=C1CS(=O)(=O)CCCO1 | C=C1CS(=O)(=O)CCCO1 | true | CC1CCCCC(C)(C)C1 | C=C1CS(=O)(=O)CCCO1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
C=CC1=NC2=C(O1)SN=N2 | C=Cc1nc2nnsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2nnsc2o1 | 153.166 | 37.567 | 1.3223 | 5 | 0 | 13 | 51.81 |
COC1=CCC2=CSC=C12 | COC1=CCc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 152.218 | 43.009 | 2.2915 | 2 | 0 | 18 | 9.23 |
CC1(C)C2CC1S(=O)(=O)O2 | CC1(C)C2CC1S(=O)(=O)O2 | true | CC1(C)CC2CC1C2(C)C | O=S1(=O)OC2CC1C2 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CC1C2ONC(=S)N(N)C12 | CC1C2ONC(=S)N(N)C12 | true | CC1CCC2C(C)C2C1C | S=C1NOC2CC2N1 | 159.214 | 39.5851 | -0.6313 | 3 | 2 | 19 | 50.52 |
C#CCC1=CN=C(S1)C#C | C#CCc1cnc(C#C)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 147.202 | 42.586 | 1.3001 | 2 | 0 | 15 | 12.89 |
CCC1CCNC(=S)N1C | CCC1CCNC(=S)N1C | true | CCC1CCCC(C)C1C | S=C1NCCCN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
CC(=C)C1CS(=O)(=O)CO1 | C=C(C)C1CS(=O)(=O)CO1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
NC1CC1C1=NNSC1=O | NC1CC1c1n[nH]sc1=O | false | CC1CCCC1C1CC1C | O=c1s[nH]nc1C1CC1 | 157.198 | 38.0681 | -0.354 | 4 | 2 | 17 | 71.77 |
NC1=NSN=C1C#CC#C | C#CC#Cc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 149.178 | 40.0324 | 0.105 | 4 | 1 | 13 | 51.8 |
CC1CC=CS(=O)(=O)N1O | CC1CC=CS(=O)(=O)N1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCCN1 | 163.198 | 35.7643 | 0.3133 | 3 | 1 | 19 | 57.61 |
CC(C)NC1=CC(Cl)=CS1 | CC(C)Nc1cc(Cl)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 175.684 | 48.0877 | 3.2218 | 2 | 1 | 20 | 12.03 |
CC1CN(C1)C1=NN=CS1 | CC1CN(c2nncs2)C1 | false | CC1CC(C2CCCC2)C1 | c1nnc(N2CCC2)s1 | 155.226 | 41.286 | 0.9942 | 4 | 0 | 19 | 29.02 |
C=CN1SC=C2CCN=C12 | C=CN1SC=C2CCN=C21 | false | CCC1CCC2CCCC12 | C1=C2CCN=C2NS1 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
CNC1=C(Cl)C(=CO1)C#C | C#Cc1coc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 155.584 | 41.1997 | 1.956 | 2 | 1 | 16 | 25.17 |
C=CC1=CC(SN1)=NN=C | C=Cc1cc(=NN=C)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 153.21 | 43.8727 | 1.2355 | 3 | 1 | 17 | 40.51 |
CC(C#C)C1=CSC(=O)N1 | C#CC(C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.1877 | 1.1731 | 2 | 1 | 17 | 32.86 |
CC1C2C(C)CS(=O)(=O)N12 | CC1CS(=O)(=O)N2C(C)C12 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)CCC2CN21 | 161.226 | 38.0398 | 0.0386 | 2 | 0 | 21 | 37.15 |
OC1=CON2C=C(Cl)C=C12 | Oc1con2cc(Cl)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccon2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
COC1=CCOS(=O)(=O)C1 | COC1=CCOS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
CN(C)N1CCNS1(=O)=O | CN(C)N1CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)NCCN1 | 165.218 | 37.3155 | -1.387 | 3 | 1 | 21 | 52.65 |
CCC1=C(CN)NC=C1Cl | CCc1c(Cl)c[nH]c1CN | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 158.632 | 43.0721 | 1.6892 | 1 | 2 | 21 | 41.81 |
CC=CC1=CN(O)SC1=O | CC=Cc1cn(O)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.194 | 40.4715 | 1.1802 | 4 | 1 | 17 | 42.23 |
CCC=CS(=O)(=O)C(C)=O | CCC=CS(=O)(=O)C(C)=O | true | CCCCC(C)(C)C(C)C | 162.21 | 39.0318 | 0.8714 | 3 | 0 | 20 | 51.21 |
|
CC1=NC=C(N)C(Cl)=C1C | Cc1ncc(N)c(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 156.616 | 43.1334 | 1.93404 | 2 | 1 | 19 | 38.91 |
C=CC1OC(C#C)S1(=O)=O | C#CC1OC(C=C)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 158.178 | 36.6108 | -0.0972 | 3 | 0 | 16 | 43.37 |
ClC1=CSC=C1C#CC#N | N#CC#Cc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 167.62 | 41.82 | 2.27658 | 2 | 0 | 12 | 23.79 |
CC(=C)CNS(=O)(=O)C#C | C#CS(=O)(=O)NCC(=C)C | false | CCC(C)(C)CCC(C)C | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 |
|
N#CC1=CCC2=CSN=C12 | N#CC1=CCc2csnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 148.19 | 39.408 | 1.60618 | 3 | 0 | 14 | 36.68 |
NC1=CC(C=CC#C)=CS1 | C#CC=Cc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 149.218 | 46.5984 | 1.9767 | 2 | 1 | 17 | 26.02 |
O=S1(=O)OCCC11COC1 | O=S1(=O)OCCC12COC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)OCCC12COC2 | 164.182 | 33.0388 | -0.4945 | 4 | 0 | 18 | 52.6 |
NC1C=CC2=C(O)SC=C12 | NC1C=Cc2c1csc2O | false | CC1CCC2C(C)CCC12 | C1=Cc2cscc2C1 | 153.206 | 41.9462 | 1.4803 | 3 | 2 | 17 | 46.25 |
NN1C(C=C)C(=C)NC1=S | C=CC1C(=C)NC(=S)N1N | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 155.226 | 44.8851 | 0.1185 | 2 | 2 | 19 | 41.29 |
N=C1SN=C2CC(C=O)N12 | N=c1snc2n1C(C=O)C2 | false | CCC1CC2CCC(C)C12 | N=c1snc2n1CC2 | 155.182 | 34.7637 | -0.27983 | 5 | 1 | 15 | 58.74 |
C=CNC(=O)C1=CSC=N1 | C=CNC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 39.7772 | 1.0164 | 3 | 1 | 16 | 41.99 |
CNC1=C(Cl)C(N)=C(O)N1 | CNc1[nH]c(O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 41.4266 | 0.9976 | 3 | 4 | 18 | 74.07 |
CON1CC2CC2S1(=O)=O | CON1CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2CC21 | 163.198 | 34.5298 | -0.4183 | 3 | 0 | 19 | 46.61 |
O=C1CC(C1)C1=NN=CS1 | O=C1CC(c2nncs2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2nncs2)C1 | 154.194 | 36.891 | 0.9846 | 4 | 0 | 16 | 42.85 |
NCS(=O)(=O)N1CCC=C1 | NCS(=O)(=O)N1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 162.214 | 38.4372 | -0.5482 | 3 | 1 | 20 | 63.4 |
CC1=CNC=CS(=O)(=O)N1 | CC1=CNC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNC=CN1 | 160.198 | 38.0882 | -0.1585 | 3 | 2 | 18 | 58.2 |
CC1=CC(Cl)=C(S1)C1CO1 | Cc1cc(Cl)c(C2CO2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CO2)c1 | 174.652 | 42.759 | 2.78122 | 2 | 0 | 17 | 12.53 |
CC1COC2=C(N1)N=CS2 | CC1COc2scnc2N1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)OCCN2 | 156.21 | 40.6937 | 1.3359 | 4 | 1 | 18 | 34.15 |
CC(N)C1=C(N)SC(O)=C1 | CC(N)c1cc(O)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.226 | 42.9986 | 1.0556 | 4 | 3 | 20 | 72.27 |
CC#CC1=CC=C(Cl)C=C1 | CC#Cc1ccc(Cl)cc1 | false | CCCC1CCC(C)CC1 | c1ccccc1 | 150.608 | 44.004 | 2.7114 | 0 | 0 | 17 | 0 |
CCN1C=NC(=N)C(Cl)=C1 | CCn1cnc(=N)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 157.604 | 38.7657 | 1.03587 | 3 | 1 | 18 | 41.67 |
CC1=CC(O)CCS1(=O)=O | CC1=CC(O)CCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
C=C1C=NS(=O)(=O)N1C=N | C=C1C=NS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | C=C1C=NS(=O)(=O)N1 | 159.17 | 37.1745 | -0.26163 | 3 | 1 | 15 | 73.59 |
OCC1CS(=O)(=O)N1C=C | C=CN1C(CO)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 163.198 | 36.6966 | -0.8638 | 3 | 1 | 19 | 57.61 |
OCCC(=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)CCO | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 |
|
CN(C1CC(=O)C1)C(N)=S | CN(C(N)=S)C1CC(=O)C1 | false | CC1CC(C(C)C(C)C)C1 | O=C1CCC1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.33 |
C=CS(=O)(=O)NC=CC#N | C=CS(=O)(=O)NC=CC#N | true | CCCCCC(C)(C)CC | 158.182 | 37.0055 | 0.08658 | 3 | 1 | 16 | 69.96 |
|
N#CC1=NC=C2N=CSN12 | N#Cc1ncc2ncsn12 | false | CCC1CCC2CCCC12 | c1nc2cncn2s1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
C1CC11CNC2=NSC=C12 | c1snc2c1C1(CC1)CN2 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1C1(CC1)CN2 | 152.222 | 41.5157 | 1.6002 | 3 | 1 | 18 | 24.92 |
CCOC1=C(N)SC(N)=C1 | CCOc1cc(N)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.226 | 44.3128 | 1.3112 | 4 | 2 | 20 | 61.27 |
NC(=N)OCC1=CC=NS1 | N=C(N)OCc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.198 | 38.8171 | 0.55317 | 4 | 2 | 17 | 71.99 |
OC(=O)C1=CC(C=C)=CS1 | C=Cc1csc(C(=O)O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 154.19 | 41.3693 | 2.0893 | 2 | 1 | 16 | 37.3 |
CN1C(=C)CN(C=N)C1=S | C=C1CN(C=N)C(=S)N1C | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 155.226 | 44.9907 | 0.63947 | 2 | 1 | 19 | 30.33 |
NC(=S)N1CC2(CN2)CO1 | NC(=S)N1CC2(CN2)CO1 | true | CC(C)C1CCC2(CC2)C1 | C1NOCC12CN2 | 159.214 | 40.1771 | -1.1808 | 3 | 2 | 19 | 60.43 |
CC=C1CCC2=CSC=C12 | CC=C1CCc2cscc21 | false | CCC1CCC2CCCC12 | C=C1CCc2cscc21 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
CC1=CC(C=CNO)=CS1 | Cc1cc(C=CNO)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.0122 | 2.00602 | 3 | 2 | 19 | 32.26 |
CC1=CC2=NSC(=N)N2C1 | CC1=Cc2nsc(=N)n2C1 | false | CC1CC2CCC(C)C2C1 | N=c1snc2n1CC=C2 | 153.21 | 39.6097 | 0.84097 | 4 | 1 | 17 | 41.67 |
CC(C)S(=O)(=O)C(O)C=O | CC(C)S(=O)(=O)C(O)C=O | true | CCC(C)C(C)(C)C(C)C | 166.198 | 36.1266 | -0.6731 | 4 | 1 | 20 | 71.44 |
|
NC1=CC2=C(CC=CC2)S1 | Nc1cc2c(s1)CC=CC2 | false | CC1CC2CCCCC2C1 | C1=CCc2sccc2C1 | 151.234 | 45.2794 | 1.9851 | 2 | 1 | 19 | 26.02 |
CC1CC(CS(C)(=O)=O)C1 | CC1CC(CS(C)(=O)=O)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CCC1 | 162.254 | 41.5988 | 1.0771 | 2 | 0 | 24 | 34.14 |
CC1=CSC(CO)=C1C#N | Cc1csc(CO)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 39.6938 | 1.4205 | 3 | 1 | 17 | 44.02 |
NS(=O)(=O)CC1=COC=C1 | NS(=O)(=O)Cc1ccoc1 | false | CC(C)(C)CC1CCCC1 | c1ccoc1 | 161.182 | 35.5192 | 0.0681 | 3 | 1 | 17 | 73.3 |
CN1CCCS(=O)(=O)C1=O | CN1CCCS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | O=C1NCCCS1(=O)=O | 163.198 | 36.4298 | -0.1433 | 3 | 0 | 19 | 54.45 |
CC(C)CCC1=CN=CS1 | CC(C)CCc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
O=S1(=O)CC2C=CC3C1N23 | O=S1(=O)CC2C=CC3C1N23 | true | CC1(C)CC2CCC3C2C31 | O=S1(=O)CC2C=CC3C1N23 | 157.194 | 36.1298 | -0.6365 | 3 | 0 | 17 | 37.15 |
CN1CCN(C(N)=O)C1=S | CN1CCN(C(N)=O)C1=S | true | CC(C)C1CCC(C)C1C | S=C1NCCN1 | 159.214 | 41.5174 | -0.4026 | 2 | 1 | 19 | 49.57 |
CC(=O)COC1=CSC=C1 | CC(=O)COc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.206 | 40.495 | 1.7159 | 3 | 0 | 18 | 26.3 |
OC1=C2CC=CCC2=NS1 | Oc1snc2c1CC=CC2 | false | CC1CCC2CCCCC12 | C1=CCc2nscc2C1 | 153.206 | 40.3268 | 1.5035 | 3 | 1 | 17 | 33.12 |
CN1C(=N)C=C(N)S1(=O)=O | CN1C(=N)C=C(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 36.6799 | -0.96103 | 4 | 2 | 17 | 87.25 |
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