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(CC2=NSC=C12)C=C | C=CC1(O)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 153.206 | 39.9118 | 1.0728 | 3 | 1 | 17 | 33.12 |
COC(C)C1=NC=C(O)S1 | COC(C)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.21 | 39.2028 | 1.5561 | 4 | 1 | 19 | 42.35 |
CC(=O)NS(=O)(=O)C1CC1 | CC(=O)NS(=O)(=O)C1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CC1 | 163.198 | 35.7585 | -0.3853 | 3 | 1 | 19 | 63.24 |
CNC1C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1NC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 160.198 | 37.5242 | -1.5333 | 3 | 2 | 18 | 58.2 |
O=S1(=O)OCCC2OCC12 | O=S1(=O)OCCC2OCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)OCCC2OCC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CCN1C=CN=CNC1=S | CCN1C=CN=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CN=CN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
NC(=S)N1C=NC2CC1C2 | NC(=S)N1C=NC2CC1C2 | true | CC(C)C1CCC2CC1C2 | C1=NC2CC(C2)N1 | 155.226 | 43.9264 | 0.1049 | 2 | 1 | 19 | 41.62 |
C=C1C2OC2C2=NSC=C12 | C=C1c2csnc2C2OC12 | false | CC1C2CCCC2C2CC12 | C=C1c2csnc2C2OC12 | 151.19 | 38.762 | 1.6098 | 3 | 0 | 15 | 25.42 |
O=S1(=O)CC2(CNC2)CN1 | O=S1(=O)CC2(CNC2)CN1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CC2(CNC2)CN1 | 162.214 | 37.0922 | -1.491 | 3 | 2 | 20 | 58.2 |
CC1C(=O)C(=N)NS1(=O)=O | CC1C(=O)C(=N)NS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1NS(=O)(=O)CC1=O | 162.17 | 34.2512 | -1.14573 | 4 | 2 | 16 | 87.09 |
CC1C(=O)NC2=CSN=C12 | CC1C(=O)Nc2csnc21 | false | CC1CC2CCCC2C1C | O=C1Cc2nscc2N1 | 154.194 | 39.1587 | 1.1987 | 3 | 1 | 16 | 41.99 |
COC(=C)S(=O)(=O)NC=N | C=C(OC)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)CC | 164.186 | 36.9882 | -0.36953 | 4 | 2 | 18 | 79.25 | |
C=CC1COC2=C1SN=C2 | C=CC1COc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1OCC2 | 153.206 | 40.547 | 1.8051 | 3 | 0 | 17 | 22.12 |
CC1(C)CC1C1=NC=CS1 | CC1(C)CC1c1nccs1 | false | CC1(C)CC1C1CCCC1 | c1csc(C2CC2)n1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
O=S1(=O)C2COC1C=NN2 | O=S1(=O)C2COC1C=NN2 | true | CC1(C)C2CCCC1CC2 | O=S1(=O)C2COC1C=NN2 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
O=S1(=O)CCC1C1CNC1 | O=S1(=O)CCC1C1CNC1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)CCC1C1CNC1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
CC1CC(=O)S(=O)(=O)C1C | CC1CC(=O)S(=O)(=O)C1C | true | CC1CC(C)C(C)(C)C1C | O=C1CCCS1(=O)=O | 162.21 | 37.1698 | 0.3561 | 3 | 0 | 20 | 51.21 |
NC(C=C)C1=C(O)C=NS1 | C=CC(N)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 40.9042 | 1.0345 | 4 | 2 | 18 | 59.14 |
CC1=C(CN2CC2)N=NS1 | Cc1snnc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1snnc1CN1CC1 | 155.226 | 39.923 | 0.66212 | 4 | 0 | 19 | 28.79 |
COC1C2CS(=O)(=O)CC12 | COC1C2CS(=O)(=O)CC21 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2C1 | 162.21 | 36.4308 | -0.3242 | 3 | 0 | 20 | 43.37 |
CC1=C(SC(O)=C1)C1CO1 | Cc1cc(O)sc1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CO2)c1 | 156.206 | 39.4138 | 1.83342 | 3 | 1 | 18 | 32.76 |
N=C1CCN2SC=CC2=N1 | N=C1CCN2SC=CC2=N1 | true | CC1CCC2CCCC2C1 | N=C1CCN2SC=CC2=N1 | 153.21 | 43.2157 | 1.24337 | 3 | 1 | 17 | 39.45 |
COCC(C)C1=CSC=C1 | COCC(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.61 | 2.498 | 2 | 0 | 22 | 9.23 |
O=C1OC(=CS1)C#CC#C | C#CC#Cc1csc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 150.158 | 38.566 | 0.686 | 3 | 0 | 12 | 30.21 |
O=S1(=O)CCN2N=CN=C12 | O=S1(=O)CCn2ncnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCn2ncnc21 | 159.17 | 32.0748 | -0.9346 | 5 | 0 | 15 | 64.85 |
CNC1=CS(=O)(=O)COC1 | CNC1=CS(=O)(=O)COC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCOC1 | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
CC12CC1OC(=C)S2(=O)=O | C=C1OC2CC2(C)S1(=O)=O | false | CC1CC2CC2(C)C1(C)C | C=C1OC2CC2S1(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
ON1C(=O)SC=C1CC#C | C#CCc1csc(=O)n1O | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 155.178 | 38.3005 | 0.3228 | 4 | 1 | 15 | 42.23 |
CCC1CONS(=O)(=O)C1 | CCC1CONS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCON1 | 165.214 | 36.6555 | -0.1228 | 3 | 1 | 21 | 55.4 |
NNC(=S)N1CCCC=C1 | NNC(=S)N1C=CCCC1 | false | CCC(C)C1CCCCC1 | C1=CNCCC1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
NC(C=C)C1=NSNC1=O | C=CC(N)c1ns[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 157.198 | 39.8601 | 0.0172 | 4 | 2 | 17 | 71.77 |
CON1C=CSC1=NN=C | C=NN=c1sccn1OC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.198 | 39.925 | 0.1243 | 5 | 0 | 17 | 38.88 |
NCC1=NC2=C(ON=C2)S1 | NCc1nc2cnoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2cnoc2s1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CNC(=S)N1CCCN=C1 | CNC(=S)N1C=NCCC1 | false | CCC(C)C1CCCCC1 | C1=NCCCN1 | 157.242 | 46.3397 | 0.2247 | 2 | 1 | 21 | 27.63 |
CC(C)(N)C1=NC=C(N)S1 | CC(C)(N)c1ncc(N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 157.242 | 43.7398 | 0.9191 | 4 | 2 | 21 | 64.93 |
CC=C1C=CC2=C1SC=C2 | CC=C1C=Cc2ccsc21 | false | CCC1CCC2CCCC12 | C=C1C=Cc2ccsc21 | 148.23 | 47.004 | 3.1782 | 1 | 0 | 18 | 0 |
CCS(=O)(=O)C1COC1C | CCS(=O)(=O)C1COC1C | true | CCC(C)(C)C1CCC1C | C1COC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
O=CC1=NCCS(=O)(=O)N1 | O=CC1=NCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 162.17 | 35.2885 | -1.4832 | 4 | 1 | 16 | 75.6 |
CN=C(NC(N)=S)C1CO1 | CN=C(NC(N)=S)C1CO1 | true | CCC(CC(C)C)C1CC1 | C1CO1 | 159.214 | 43.0201 | -0.7533 | 3 | 2 | 19 | 62.94 |
C1C=CC2N1C1=CSN=C21 | C1=CC2c3nscc3N2C1 | false | C1CC2C(C1)C1CCCC21 | C1=CC2c3nscc3N2C1 | 150.206 | 41.341 | 1.574 | 3 | 0 | 16 | 16.13 |
C1CC=CC2=C(C1)N=NS2 | C1=Cc2snnc2CCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2snnc2CCC1 | 152.222 | 41.881 | 1.8876 | 3 | 0 | 18 | 25.78 |
CC(OC1=NN=CS1)C=C | C=CC(C)Oc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 156.21 | 40.196 | 1.4914 | 4 | 0 | 18 | 35.01 |
CC=CN(O)S(=O)(=O)C#C | C#CS(=O)(=O)N(O)C=CC | false | CCCC(C)C(C)(C)CC | 161.182 | 36.1923 | 0.1317 | 3 | 1 | 17 | 57.61 | |
NC1=C2SC(=O)NC2=CN1 | Nc1[nH]cc2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c[nH]cc2s1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CC(=N)NOC1=NSC=C1 | CC(=N)NOc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.198 | 39.2784 | 1.02367 | 4 | 2 | 17 | 58 |
O=S1(=O)NNCCC11CO1 | O=S1(=O)NNCCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NNCCC12CO2 | 164.186 | 33.3582 | -1.4594 | 4 | 2 | 18 | 70.73 |
CC1C(C)(CN)NS1(=O)=O | CC1C(C)(CN)NS1(=O)=O | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
OCC1=CSC=C1C1CO1 | OCc1cscc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 156.206 | 38.9348 | 1.3117 | 3 | 1 | 18 | 32.76 |
CC(C#C)C1=C(O)C=CS1 | C#CC(C)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.218 | 43.2318 | 2.1904 | 2 | 1 | 18 | 20.23 |
CCC(O)C1=COC=C1Cl | CCC(O)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 160.6 | 38.9688 | 2.3764 | 2 | 1 | 19 | 33.37 |
O=S1(=O)OCC=CCC=C1 | O=S1(=O)C=CCC=CCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCC=CCO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1=CC(=O)C=CC(Cl)=C1 | Cc1cc(Cl)ccc(=O)c1 | false | CC1CCC(C)CC(C)C1 | O=c1cccccc1 | 154.596 | 42.459 | 2.00862 | 1 | 0 | 17 | 17.07 |
CCNC1=NC(CN)=CS1 | CCNc1nc(CN)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.242 | 44.1691 | 1.0336 | 4 | 2 | 21 | 50.94 |
CNCC(C)(O)S(C)(=O)=O | CNCC(C)(O)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
CON1N=CC2=C1N=CS2 | COn1ncc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2[nH]ncc2s1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
CN1CC(=N)N(C)S1(=O)=O | CN1CC(=N)N(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1CNS(=O)(=O)N1 | 163.202 | 37.0395 | -0.91433 | 3 | 1 | 19 | 64.47 |
CC1C2CS(=O)(=O)C1C2C | CC1C2CS(=O)(=O)C1C2C | true | CC1C2CC(C)(C)C1C2C | O=S1(=O)CC2CC1C2 | 160.238 | 39.3928 | 0.6854 | 2 | 0 | 22 | 34.14 |
CCC1=NC(NC)=C(C)S1 | CCc1nc(NC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.254 | 45.7757 | 2.05562 | 3 | 1 | 22 | 24.92 |
O=CC=CC1=CC(=O)SN1 | O=CC=Cc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
CN1CS(=O)(=O)N=CN1C | CN1C=NS(=O)(=O)CN1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)CNNC=N1 | 163.202 | 37.8048 | -0.9058 | 4 | 0 | 19 | 52.98 |
CC1C(CN)CNS1(=O)=O | CC1C(CN)CNS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
NCC=NN1SC(=O)C=C1 | NCC=Nn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.5234 | -0.2976 | 5 | 1 | 17 | 60.38 |
CC1=C(O)C2=C(O1)SC=N2 | Cc1oc2scnc2c1O | false | CC1CC2CCCC2C1C | c1cc2ncsc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CC(NN(C)C(N)=S)C=C | C=CC(C)NN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 159.258 | 47.3431 | 0.2409 | 2 | 2 | 23 | 41.29 | |
CC1C=CC(C)(O)S1(=O)=O | CC1C=CC(C)(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=CC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
C1OC=COC2=C1SC=N2 | C1=COc2ncsc2CO1 | false | C1CCC2CCCC2CC1 | C1=COc2ncsc2CO1 | 155.178 | 36.671 | 1.5233 | 4 | 0 | 15 | 31.35 |
O=S1(=O)CC(C1)NC1CC1 | O=S1(=O)CC(NC2CC2)C1 | false | CC1(C)CC(CC2CC2)C1 | O=S1(=O)CC(NC2CC2)C1 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
CC1=C2OC(C=C)C2=NS1 | C=CC1Oc2c1nsc2C | false | CCC1CC2C(C)CCC12 | c1snc2c1OC2 | 153.206 | 40.417 | 2.07102 | 3 | 0 | 17 | 22.12 |
O=S1(=O)OCC2=C1CCO2 | O=S1(=O)OCC2=C1CCO2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=C1CCO2 | 162.166 | 32.4668 | -0.0217 | 4 | 0 | 16 | 52.6 |
NS(=O)(=O)C(=O)C=CC=C | C=CC=CC(=O)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 161.182 | 37.4512 | -0.4563 | 3 | 1 | 17 | 77.23 | |
CCCC(=C)NC(=S)NC | C=C(CCC)NC(=S)NC | false | CCCC(C)CC(C)CC | 158.27 | 48.8414 | 1.3941 | 1 | 2 | 24 | 24.06 | |
O=S1(=O)NCC(CN1)C#N | N#CC1CNS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)NCCCN1 | 161.186 | 34.0282 | -1.43622 | 3 | 2 | 17 | 81.99 |
COC1=C2SC=CN2C=C1 | COc1ccn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 153.206 | 41.826 | 2.0094 | 3 | 0 | 17 | 13.64 |
OC1C(=C)CC2=C1C=NS2 | C=C1Cc2sncc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2cnsc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
CC1=CC2=NSC(O)=C2N1 | Cc1cc2nsc(O)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2nscc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
O=S1(=O)NC2COC=C2N1 | O=S1(=O)NC2=COCC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)NC2=COCC2N1 | 162.17 | 33.0142 | -1.3358 | 3 | 2 | 16 | 67.43 |
S=C1NCC2OC=CC2N1 | S=C1NCC2OC=CC2N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2OC=CC2N1 | 156.21 | 41.5374 | -0.2548 | 2 | 2 | 18 | 33.29 |
[O-][N+](=O)C1=CSC(=N1)C#N | N#Cc1nc([N+](=O)[O-])cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.138 | 33.4834 | 0.92298 | 5 | 0 | 11 | 79.82 |
O=S1(=O)C2OC3C2CCC13 | O=S1(=O)C2CCC3C2OC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2CCC3C2OC31 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 43.37 |
CN1CC(C)(C)S(=O)(=O)N1 | CN1CC(C)(C)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CC1=COS(=O)(=O)C=CO1 | CC1=COS(=O)(=O)C=CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=COC=CO1 | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
O=S1(=O)CCCCC=CO1 | O=S1(=O)CCCCC=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCCC=CO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
NCC1=CC(CC#C)=NS1 | C#CCc1cc(CN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.222 | 42.5424 | 0.7775 | 3 | 1 | 18 | 38.91 |
CCC1=NSN=C1CC=C | C=CCc1nsnc1CC | false | CCCC1CCCC1CC | c1cnsn1 | 154.238 | 43.188 | 1.829 | 3 | 0 | 20 | 25.78 |
CC1=CCCNN1C(N)=S | CC1=CCCNN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CNNCC1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
O=CC1C2CC(O2)S1(=O)=O | O=CC1C2CC(O2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1O2 | 162.166 | 32.0498 | -0.9027 | 4 | 0 | 16 | 60.44 |
C(C1CCO1)C1=NSC=N1 | c1nc(CC2CCO2)ns1 | false | C1CCC(CC2CCC2)C1 | c1nc(CC2CCO2)ns1 | 156.21 | 37.97 | 0.8695 | 4 | 0 | 18 | 35.01 |
NC1=C(N)C2=C(S1)C=CN2 | Nc1sc2cc[nH]c2c1N | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 153.21 | 45.0005 | 1.3938 | 3 | 3 | 17 | 67.83 |
CC1(N)CC1NC(=S)NO | CC1(N)CC1NC(=S)NO | true | CCC(C)CC1CC1(C)C | C1CC1 | 161.23 | 41.6533 | -0.6706 | 3 | 4 | 21 | 70.31 |
C=C1CC2=C(C=NS2)C1=C | C=C1Cc2sncc2C1=C | false | CC1CC2CCCC2C1C | C=C1Cc2sncc2C1=C | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
CC(O)CC1=CSC(C)=N1 | Cc1nc(CC(C)O)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.238 | 42.2358 | 1.37482 | 3 | 1 | 21 | 33.12 |
CN(C)CC1=NC(C)=CS1 | Cc1csc(CN(C)C)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.254 | 44.242 | 1.51312 | 3 | 0 | 22 | 16.13 |
CN(CCN)CS(O)(=O)=O | CN(CCN)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 168.218 | 38.1 | -1.2778 | 4 | 2 | 22 | 83.63 | |
ClC1=CN(CC=C)OC1=O | C=CCn1cc(Cl)c(=O)o1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]o1 | 159.572 | 38.175 | 1.2807 | 3 | 0 | 16 | 35.14 |
C=C1COC2=C(O1)C=NS2 | C=C1COc2sncc2O1 | false | CC1CCC2CCCC2C1 | C=C1COc2sncc2O1 | 155.178 | 37.377 | 1.428 | 4 | 0 | 15 | 31.35 |
CCOC1=CSC(NC)=N1 | CCOc1csc(NC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
NC1=NSC2=C1C1NC1C2 | Nc1nsc2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1C1NC1C2 | 153.21 | 39.8951 | 0.2943 | 4 | 2 | 17 | 60.85 |
NC1=C2NC(C#N)C2=CS1 | N#CC1Nc2c1csc2N | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 151.194 | 40.7081 | 1.32048 | 4 | 2 | 15 | 61.84 |
CC#CC1CC2=NSN=C12 | CC#CC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 150.206 | 39.804 | 1.2011 | 3 | 0 | 16 | 25.78 |
CC(O)CC1CNC(=S)N1 | CC(O)CC1CNC(=S)N1 | true | CC(C)CC1CCC(C)C1 | S=C1NCCN1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
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