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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NSC=C1C=CC#N | Cc1nscc1C=CC#N | false | CCCCC1CCCC1C | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
CC=CN1SC(=O)C=C1N | CC=Cn1sc(=O)cc1N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 156.21 | 43.9954 | 0.9826 | 4 | 1 | 18 | 48.02 |
CCNC1CNC(=S)NC1 | CCNC1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCCCN1 | 159.258 | 46.0681 | -0.5578 | 2 | 3 | 23 | 36.09 |
NN1C=CC=CN(O)C1=S | NN1C=CC=CN(O)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CC=CN1 | 157.198 | 40.5299 | 0.1792 | 3 | 2 | 17 | 52.73 |
OC1C2OC=CC2S1(=O)=O | O=S1(=O)C(O)C2OC=CC21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2OC=CC21 | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 63.6 |
O=S1(=O)CNCC(=C1)C#C | C#CC1=CS(=O)(=O)CNC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 157.194 | 38.7055 | -0.521 | 3 | 1 | 17 | 46.17 |
CC(=NO)C1=C(C)N=NS1 | CC(=NO)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 157.198 | 38.6435 | 1.04472 | 5 | 1 | 17 | 58.37 |
NC1=CSC2=NCC(=C)N12 | C=C1CN=C2SC=C(N)N12 | false | CC1CCC2CCC(C)C12 | C=C1CN=C2SC=CN12 | 153.21 | 43.1424 | 0.6761 | 4 | 1 | 17 | 41.62 |
NS(=O)(=O)CN1CC=CC1 | NS(=O)(=O)CN1CC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CCNC1 | 162.214 | 38.6872 | -0.8958 | 3 | 1 | 20 | 63.4 |
CN1C(=O)C=CC(Cl)=C1O | Cn1c(O)c(Cl)ccc1=O | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 159.572 | 38.3578 | 0.7443 | 3 | 1 | 16 | 42.23 |
CC1CC=CS(=O)(=O)C=C1 | CC1C=CS(=O)(=O)C=CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCC=C1 | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
NC(=S)NC(CO)=CC#C | C#CC=C(CO)NC(N)=S | false | CCCC(CC)CC(C)C | 156.21 | 43.9229 | -0.671 | 2 | 3 | 18 | 58.28 |
|
CC1CNC2=CSC(=O)N12 | CC1CNc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=c1scc2n1CCN2 | 156.21 | 41.7797 | 0.8963 | 4 | 1 | 18 | 34.03 |
CC(O)C1N=CNS1(=O)=O | CC(O)C1N=CNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CN=CN1 | 164.186 | 36.0163 | -1.3454 | 4 | 2 | 18 | 78.76 |
CNCC1=CN(N)C=C1Cl | CNCc1cn(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.62 | 42.3561 | 0.5747 | 3 | 2 | 20 | 42.98 |
CC1CCOS(=O)(=O)NC1 | CC1CCOS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NCCCCO1 | 165.214 | 36.6555 | -0.1228 | 3 | 1 | 21 | 55.4 |
CN1NCCC=CS1(=O)=O | CN1NCCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCCNN1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
O=COCCC1=CC=NS1 | O=COCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 37.834 | 0.8586 | 4 | 0 | 17 | 39.19 |
CC1=NNC(=C1)S(N)(=O)=O | Cc1cc(S(N)(=O)=O)[nH]n1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 161.186 | 34.6979 | -0.63448 | 3 | 2 | 17 | 88.84 |
OS(=O)(=O)C#CC(=C)C#N | C=C(C#N)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 157.15 | 34.0776 | -0.08512 | 3 | 1 | 13 | 78.16 |
|
CN1SC2=C(COC2)C1=N | Cn1sc2c(c1=N)COC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1COC2 | 156.21 | 37.6377 | 0.59627 | 4 | 1 | 18 | 38.01 |
CC=C1CNC(=S)N(C)C1 | CC=C1CNC(=S)N(C)C1 | true | CCC1CCC(C)C(C)C1 | C=C1CNC(=S)NC1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
CCCC1=CSN=C1C#N | CCCc1csnc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 40.824 | 1.96728 | 3 | 0 | 18 | 36.68 |
CNC1=C(N)SC=C1C=O | CNc1c(C=O)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.21 | 43.6656 | 1.1845 | 4 | 2 | 18 | 55.12 |
COCC=CCS(O)(=O)=O | COCC=CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.198 | 37.4316 | 0.0768 | 3 | 1 | 20 | 63.6 |
|
CCC1=C(N=NS1)C(C)=C | C=C(C)c1nnsc1CC | false | CCC1CCCC1C(C)C | c1csnn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
CNS(=O)(=O)NC(=N)C=C | C=CC(=N)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 163.202 | 39.0389 | -0.79653 | 3 | 3 | 19 | 82.05 |
|
CNNC(=S)N(O)C(C)=C | C=C(C)N(O)C(=S)NNC | false | CCCC(C)C(C)C(C)C | 161.23 | 43.2329 | 0.2201 | 3 | 3 | 21 | 47.53 |
|
NC1C=CN2N=CC(Cl)=C12 | NC1C=Cn2ncc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cn2nccc2C1 | 155.588 | 39.4954 | 1.0206 | 3 | 1 | 16 | 43.84 |
O=C1NSC=C1C#CC#C | C#CC#Cc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 149.174 | 40.6507 | 0.4211 | 2 | 1 | 13 | 32.86 |
CC1=COC(CC#N)=C1Cl | Cc1coc(CC#N)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 155.584 | 37.772 | 2.3075 | 2 | 0 | 16 | 36.93 |
CC(=COC=C)S(C)(=O)=O | C=COC=C(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
CC(=C)C1=C(Cl)C(C)=CO1 | C=C(C)c1occ(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 156.612 | 43.163 | 3.27452 | 1 | 0 | 19 | 13.14 |
COC1=C(Cl)C(C=C)=CN1 | C=Cc1c[nH]c(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 157.6 | 42.4457 | 2.3197 | 1 | 1 | 18 | 25.02 |
O=C1CCC2=C(O1)SC=C2 | O=C1CCc2ccsc2O1 | false | CC1CCC2CCCC2C1 | O=C1CCc2ccsc2O1 | 154.19 | 38.275 | 1.5997 | 3 | 0 | 16 | 26.3 |
CC1N(C=N)C=NS1(=O)=O | CC1N(C=N)C=NS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CNC=N1 | 161.186 | 37.4965 | -0.38683 | 3 | 1 | 17 | 73.59 |
CC1=CC(=O)CNC(=S)N1 | CC1=CC(=O)CNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1C=CNC(=S)NC1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
C=C1OC(=O)C2=C1C=NS2 | C=C1OC(=O)c2sncc21 | false | CC1CC(C)C2CCCC12 | C=C1OC(=O)c2sncc21 | 153.162 | 36.5635 | 1.2842 | 4 | 0 | 13 | 39.19 |
O=S1(=O)C=CCCOC=C1 | O=S1(=O)C=CCCOC=C1 | true | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCOC=C1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1=CN(CC=C)C=C1Cl | C=CCn1cc(C)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 155.628 | 44.376 | 2.63592 | 1 | 0 | 20 | 4.93 |
C#CC1OCC2=C1SN=C2 | C#CC1OCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 151.19 | 38.477 | 1.3476 | 3 | 0 | 15 | 22.12 |
CCCON(CC)C(N)=S | CCCON(CC)C(N)=S | true | CCCCC(CC)C(C)C | 162.258 | 45.4084 | 0.8935 | 2 | 1 | 24 | 38.49 |
|
CC1(C)CC2=NSN=C2C1 | CC1(C)Cc2nsnc2C1 | false | CC1(C)CC2CCCC2C1 | C1Cc2nsnc2C1 | 154.238 | 41.098 | 1.6629 | 3 | 0 | 20 | 25.78 |
O=C1CCN=C2SC=NN12 | O=C1CCN=C2SC=NN12 | true | CC1CCCC2CCCC12 | O=C1CCN=C2SC=NN12 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
CN1CC2CC2CS1(=O)=O | CN1CC2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)CC2CC2CN1 | 161.226 | 38.0138 | -0.1023 | 2 | 0 | 21 | 37.38 |
CCC1(C)C=COS1(=O)=O | CCC1(C)C=COS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
N#CC1C=CC2=C1SC=N2 | N#CC1C=Cc2ncsc21 | false | CCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 148.19 | 39.502 | 1.77708 | 3 | 0 | 14 | 36.68 |
CC1=C(C)C=C(S1)C1CO1 | Cc1cc(C2CO2)sc1C | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)c1 | 154.234 | 42.486 | 2.43624 | 2 | 0 | 20 | 12.53 |
N#CCN1CC2=CSC=C12 | N#CCN1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 150.206 | 40.982 | 1.59168 | 3 | 0 | 16 | 27.03 |
O=S1(=O)C=C(C#N)N2CC12 | N#CC1=CS(=O)(=O)C2CN12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CN2CC21 | 156.166 | 33.1098 | -0.57852 | 4 | 0 | 14 | 60.94 |
CC1NC(=S)N2C1C2(C)C | CC1NC(=S)N2C1C2(C)C | true | CC1CC(C)C2C1C2(C)C | S=C1NCC2CN12 | 156.254 | 44.9017 | 0.7258 | 1 | 1 | 22 | 15.04 |
CC1=CN(C=C1Cl)N1CC1 | Cc1cn(N2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1ccn(N2CC2)c1 | 156.616 | 42.13 | 1.40152 | 2 | 0 | 19 | 7.94 |
CCCC1=NSC=C1C#N | CCCc1nscc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 40.824 | 1.96728 | 3 | 0 | 18 | 36.68 |
CN1CC2C1CCS2(=O)=O | CN1CC2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)CCC2NCC21 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.38 |
CNCC(C)S(=O)(=O)NO | CNCC(C)S(=O)(=O)NO | true | CCCC(C)C(C)(C)CC | 168.218 | 37.2307 | -1.0971 | 4 | 3 | 22 | 78.43 |
|
CC1=NC(=N)C=NS1(=O)=O | CC1=NC(=N)C=NS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | N=C1C=NS(=O)(=O)C=N1 | 159.17 | 38.2475 | -0.20373 | 3 | 1 | 15 | 82.71 |
NN=C1SC=C2OCCN12 | NN=c1scc2n1CCO2 | false | CCC1CCC2CCCC12 | N=c1scc2n1CCO2 | 157.198 | 37.5544 | -0.2836 | 5 | 1 | 17 | 52.54 |
NS(=O)(=O)C1=CCC(O)C1 | NS(=O)(=O)C1=CCC(O)C1 | true | CC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 163.198 | 36.431 | -0.6865 | 3 | 2 | 19 | 80.39 |
CC1=NC=C(S1)N=CNO | Cc1ncc(N=CNO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 39.9252 | 1.09012 | 4 | 2 | 17 | 57.51 |
O=CC1C2CS(=O)(=O)OC12 | O=CC1C2CS(=O)(=O)OC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2O1 | 162.166 | 31.7038 | -0.8401 | 4 | 0 | 16 | 60.44 |
O=S1(=O)CC(CC2CC2)O1 | O=S1(=O)CC(CC2CC2)O1 | true | CC1(C)CC(CC2CC2)C1 | O=S1(=O)CC(CC2CC2)O1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CNCCC1=CC(C)=CS1 | CNCCc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.6867 | 1.81842 | 2 | 1 | 23 | 12.03 |
CNC1=CSC2=C1NC=C2 | CNc1csc2cc[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 152.222 | 45.7224 | 2.2711 | 2 | 2 | 18 | 27.82 |
CCC1CC(O1)S(C)(=O)=O | CCC1CC(S(C)(=O)=O)O1 | false | CCC1CC(C(C)(C)C)C1 | C1COC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
ClC1=C(NC=C1)C(=C)C=C | C=CC(=C)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 153.612 | 45.0337 | 2.8673 | 0 | 1 | 18 | 15.79 |
CC#CCS(=O)(=O)C(C)O | CC#CCS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 |
|
OC1C2N=C3SN=CN3C12 | OC1C2N=C3SN=CN3C12 | true | CC1C2CC3CCCC3C12 | C1=NSC2=NC3CC3N12 | 155.182 | 38.9398 | -0.5402 | 5 | 1 | 15 | 48.19 |
CN(C)C(=S)NNCC#C | C#CCNNC(=S)N(C)C | false | CCCCCC(C)C(C)C | 157.242 | 46.2564 | -0.4397 | 2 | 2 | 21 | 27.3 |
|
CNC(C#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(C#N)NC | false | CCC(CC)C(C)(C)CC | 158.182 | 36.2135 | -0.93902 | 4 | 1 | 16 | 69.96 |
|
COC1=CC2CN2S1(=O)=O | COC1=CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.38 |
CNCS(=O)(=O)C1COC1 | CNCS(=O)(=O)C1COC1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
NN=CC1=C(N)OC=C1Cl | NN=Cc1c(Cl)coc1N | false | CCCC1C(C)CCC1C | c1ccoc1 | 159.576 | 39.9118 | 0.8078 | 4 | 2 | 16 | 77.54 |
NN=CCC=CS(N)(=O)=O | NN=CCC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.202 | 39.5436 | -0.8768 | 4 | 2 | 19 | 98.54 |
|
COC1=C(CN)SC=C1C | COc1c(C)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 43.4994 | 1.52382 | 3 | 1 | 21 | 35.25 |
CC1CNC2=C(O1)N=CS2 | CC1CNc2scnc2O1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)NCCO2 | 156.21 | 40.6937 | 1.3359 | 4 | 1 | 18 | 34.15 |
CCNC(=O)C1=CSN=C1 | CCNC(=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.1212 | 0.8928 | 3 | 1 | 18 | 41.99 |
NN=COCC1=NC=CS1 | NN=COCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 39.5824 | 0.5617 | 5 | 1 | 17 | 60.5 |
CC(=O)S(=O)(=O)CC1CC1 | CC(=O)S(=O)(=O)CC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 162.21 | 37.1918 | 0.3577 | 3 | 0 | 20 | 51.21 |
N=C1NOC2CC2S1(=O)=O | N=C1NOC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | N=C1NOC2CC2S1(=O)=O | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 79.25 |
CCCC=CC1=NSC=N1 | CCCC=Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
NCCCCC1=CN=CS1 | NCCCCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.254 | 44.1064 | 1.4245 | 3 | 1 | 22 | 38.91 |
COC=NN1C=CC(Cl)=C1 | COC=Nn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 40.341 | 1.5793 | 3 | 0 | 17 | 26.52 |
CN(CC=C)S(=O)(=O)NN | C=CCN(C)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 165.218 | 39.0699 | -1.1877 | 3 | 2 | 21 | 75.43 |
|
CS(=O)(=O)C(C=C)C(N)=N | C=CC(C(=N)N)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.214 | 40.7429 | -0.47843 | 3 | 2 | 20 | 84.01 |
|
CC(CO)=CCS(O)(=O)=O | CC(=CCS(=O)(=O)O)CO | false | CCC(C)CCC(C)(C)C | 166.198 | 37.2584 | -0.1872 | 3 | 2 | 20 | 74.6 |
|
CN1CCC2=C1NSC2=O | CN1CCc2c1[nH]sc2=O | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2c1CCN2 | 156.21 | 41.9137 | 0.4287 | 3 | 1 | 18 | 36.1 |
CC=C1CC(=O)S(=O)(=O)O1 | CC=C1CC(=O)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CC(=O)S(=O)(=O)O1 | 162.166 | 33.3858 | 0.1669 | 4 | 0 | 16 | 60.44 |
CC1=CC2=C(CO1)C=CS2 | CC1=Cc2sccc2CO1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2CO1 | 152.218 | 42.759 | 2.6391 | 2 | 0 | 18 | 9.23 |
OC1CC11CNS(=O)(=O)N1 | O=S1(=O)NCC2(CC2O)N1 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)NCC2(CC2)N1 | 164.186 | 33.413 | -2.0726 | 3 | 3 | 18 | 78.43 |
CNC1=C(CN)C(O)=CS1 | CNc1scc(O)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.226 | 43.4219 | 0.9541 | 4 | 3 | 20 | 58.28 |
CCNC1=CSC(O)=C1O | CCNc1csc(O)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.8123 | 1.5911 | 4 | 3 | 19 | 52.49 |
CN=C1SC(C)=NN1C=C | C=Cn1nc(C)sc1=NC | false | CCC1CC(C)CC1CC | N=c1[nH]ncs1 | 155.226 | 42.715 | 0.88402 | 4 | 0 | 19 | 30.18 |
O=S1(=O)CNCC=CC=C1 | O=S1(=O)C=CC=CCNC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=CCNC1 | 159.21 | 40.0695 | 0.0318 | 3 | 1 | 19 | 46.17 |
NC(=N)S(=O)(=O)OCC=C | C=CCOS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 164.186 | 36.9829 | -0.58773 | 4 | 2 | 18 | 93.24 |
|
CN1CC2=C(C1)C(C)=NS2 | Cc1nsc2c1CN(C)C2 | false | CC1CC2CCC(C)C2C1 | c1nsc2c1CNC2 | 154.238 | 42.022 | 1.39692 | 3 | 0 | 20 | 16.13 |
N#CC1=NSN=C1N1CC1 | N#Cc1nsnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1N1CC1 | 152.182 | 36.837 | 0.22978 | 5 | 0 | 14 | 52.58 |
CCC1=C(C)OC(S1)=NO | CCc1sc(=NO)oc1C | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 159.21 | 38.0495 | 1.50182 | 4 | 1 | 19 | 45.73 |
CN(N)C(=S)N1C=CC=C1 | CN(N)C(=S)n1cccc1 | false | CC(C)C(C)C1CCCC1 | c1cc[nH]c1 | 155.226 | 44.3784 | 0.4266 | 3 | 1 | 19 | 34.19 |
CC(C)=NN=C1SC=CS1 | CC(C)=NN=c1sccs1 | false | CC(C)CCC1CCCC1 | N=c1sccs1 | 172.278 | 46.542 | 2.1061 | 4 | 0 | 18 | 24.72 |
CC(C)(NC=O)S(N)(=O)=O | CC(C)(NC=O)S(N)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 166.202 | 36.3859 | -1.243 | 3 | 2 | 20 | 89.26 |
Subsets and Splits