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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=COC(=O)C(=C1)C#C | C#Cc1cc(Cl)coc1=O | false | CCC1CC(C)CCC1C | O=c1cccco1 | 154.552 | 37.923 | 1.2745 | 2 | 0 | 13 | 30.21 |
COCC(C)=CS(N)(=O)=O | COCC(C)=CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 38.7402 | -0.1749 | 3 | 1 | 21 | 69.39 |
|
CCNC(=S)N(C)C(C)=C | C=C(C)N(C)C(=S)NCC | false | CCCC(C)C(C)C(C)C | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 |
|
C1CC=CC2=NSN=C2N1 | C1=Cc2nsnc2NCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2nsnc2NCC1 | 153.21 | 42.0497 | 1.3669 | 4 | 1 | 17 | 37.81 |
N=CN(C=N)C1=CC=CS1 | N=CN(C=N)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 153.21 | 44.3654 | 1.76864 | 3 | 2 | 17 | 50.94 |
CC(C)C(C)=CS(O)(=O)=O | CC(=CS(=O)(=O)O)C(C)C | false | CC(C)C(C)CC(C)(C)C | 164.226 | 40.1436 | 1.434 | 2 | 1 | 22 | 54.37 |
|
CC1NCCC1S(O)(=O)=O | CC1NCCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1CCNC1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 66.4 |
CNC1CON(C)S1(=O)=O | CNC1CON(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCON1 | 166.202 | 35.4825 | -1.2613 | 4 | 1 | 20 | 58.64 |
CCS(=O)(=O)C1OCCO1 | CCS(=O)(=O)C1OCCO1 | true | CCC(C)(C)C1CCCC1 | C1COCO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CN1C=C(CCO)SC1=N | Cn1cc(CCO)sc1=N | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 158.226 | 39.9345 | 0.10087 | 4 | 2 | 20 | 49.01 |
CCC(=NO)C1=CC=NS1 | CCC(=NO)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 156.21 | 40.7285 | 1.7314 | 4 | 1 | 18 | 45.48 |
C=C(C=O)C1CCS1(=O)=O | C=C(C=O)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
CN=C1NS(=O)(=O)C2OC12 | CN=C1NS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | N=C1NS(=O)(=O)C2OC12 | 162.17 | 34.0755 | -1.3274 | 4 | 1 | 16 | 71.06 |
NC(=S)N(C=C)C(=O)C#C | C#CC(=O)N(C=C)C(N)=S | false | CCC(C)C(CC)C(C)C | 154.194 | 42.6614 | -0.1647 | 2 | 1 | 16 | 46.33 |
|
N1C2C=CC1C1=NSN=C21 | C1=CC2NC1c1nsnc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2NC1c1nsnc12 | 151.194 | 37.6667 | 0.7933 | 4 | 1 | 15 | 37.81 |
S=C1NC2C=COC=C2N1 | S=C1NC2=COC=CC2N1 | false | CC1CC2CCCCC2C1 | S=C1NC2=COC=CC2N1 | 154.194 | 40.9654 | 0.218 | 2 | 2 | 16 | 33.29 |
CS(=O)(=O)C1=COC(=C)C1 | C=C1CC(S(C)(=O)=O)=CO1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
OC1=CN2CC=CC2=C1Cl | Oc1cn2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2cccn2C1 | 155.584 | 40.1408 | 1.8739 | 2 | 1 | 16 | 25.16 |
CC=CNC(=S)NC=NO | CC=CNC(=S)NC=NO | true | CCCCC(C)CCCC | 159.214 | 43.9619 | 0.4016 | 3 | 3 | 19 | 56.65 |
|
CC1=CN2C=CSC2=C1C | Cc1cn2ccsc2c1C | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 151.234 | 44.748 | 2.61764 | 2 | 0 | 19 | 4.41 |
CC(=C)CNC(=S)NC=N | C=C(C)CNC(=S)NC=N | false | CCCC(C)CCC(C)C | 157.242 | 47.3341 | 0.63367 | 2 | 3 | 21 | 47.91 |
|
CC1CS(=O)(=O)C(=C)CO1 | C=C1COC(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1COCCS1(=O)=O | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CCN=C1N=CSN1CC | CCN=c1ncsn1CC | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 157.242 | 41.882 | 0.8851 | 4 | 0 | 21 | 30.18 |
OCS(=O)(=O)C(=C)C1CO1 | C=C(C1CO1)S(=O)(=O)CO | false | CCC(C)(C)C(C)C1CC1 | C1CO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 66.9 |
NC1=CSC2=C1C=NC2=N | N=C1N=Cc2c(N)csc21 | false | CC1CCC2C(C)CCC12 | N=C1N=Cc2ccsc21 | 151.194 | 43.1541 | 1.08817 | 3 | 2 | 15 | 62.23 |
NC(=N)C1=C(C=O)C=NS1 | N=C(N)c1sncc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.182 | 38.5176 | 0.23967 | 4 | 2 | 15 | 79.83 |
CC1C2C=CN(N)C(=S)N12 | CC1C2C=CN(N)C(=S)N12 | true | CC1CCC2C(C)C2C1C | S=C1NC=CC2CN12 | 155.226 | 42.8534 | 0.047 | 2 | 1 | 19 | 32.27 |
NC(=S)N(CC=C)C1CC1 | C=CCN(C(N)=S)C1CC1 | false | CCCC(C(C)C)C1CC1 | C1CC1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.26 |
ClC1=COC(C=O)=C1C=C | C=Cc1c(Cl)coc1C=O | false | CCC1CCC(C)C1CC | c1ccoc1 | 156.568 | 39.1965 | 2.3885 | 2 | 0 | 15 | 30.21 |
CNC1=C(Cl)C(C)=CN1N | CNc1c(Cl)c(C)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 43.8761 | 1.20542 | 3 | 2 | 20 | 42.98 |
O=S1(=O)CC2C=CCNN12 | O=S1(=O)CC2C=CCNN21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2C=CCNN21 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.41 |
CC1=NC=C(S1)C(=O)C#C | C#CC(=O)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.19 | 40.0145 | 1.26742 | 3 | 0 | 15 | 29.96 |
CC(=C)C1=C(C=O)N=NS1 | C=C(C)c1snnc1C=O | false | CCC1CCCC1C(C)C | c1csnn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
COC1=C(Cl)C(CN)=CS1 | COc1scc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 177.656 | 43.7724 | 1.8688 | 3 | 1 | 18 | 35.25 |
CNC(=S)NNCCCO | CNC(=S)NNCCCO | true | CCCCCCC(C)CC | 163.246 | 44.4989 | -1.0327 | 3 | 4 | 23 | 56.32 |
|
NS(=O)(=O)C(O)CCC#C | C#CCCC(O)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 37.181 | -0.9933 | 3 | 2 | 19 | 80.39 |
|
COC=CS(=O)(=O)CC#N | COC=CS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 |
|
CC(C)C(O)C1=NSC=C1 | CC(C)C(O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.238 | 41.9118 | 1.8325 | 3 | 1 | 21 | 33.12 |
CC=C1CCC2=C1C=NS2 | CC=C1CCc2sncc21 | false | CCC1CCC2CCCC12 | C=C1CCc2sncc21 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
O=C1SC=NN1C1CCC1 | O=c1scnn1C1CCC1 | false | CC1CCCC1C1CCC1 | O=c1scnn1C1CCC1 | 156.21 | 39.262 | 1.0298 | 4 | 0 | 18 | 34.89 |
OC1=C(C=CC#C)N=NS1 | C#CC=Cc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 152.178 | 39.4408 | 0.8901 | 4 | 1 | 14 | 46.01 |
CC1CC(C=O)N1C(N)=S | CC1CC(C=O)N1C(N)=S | true | CCC1CC(C)C1C(C)C | C1CNC1 | 158.226 | 42.5554 | -0.1083 | 2 | 1 | 20 | 46.33 |
OC1C2CC2C2=C1C=NS2 | OC1c2cnsc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CC1CC21 | 153.206 | 37.9218 | 1.2936 | 3 | 1 | 17 | 33.12 |
O=S1(=O)N=CC(CC#C)=N1 | C#CCC1=NS(=O)(=O)N=C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 156.166 | 38.2968 | -0.2201 | 2 | 0 | 14 | 58.86 |
CCCCS(=O)(=O)NOC | CCCCS(=O)(=O)NOC | true | CCCCC(C)(C)CCC | 167.23 | 38.8395 | 0.2673 | 3 | 1 | 23 | 55.4 |
|
CCCN(C)C(=S)NCC | CCCN(C)C(=S)NCC | true | CCCC(C)C(C)CCC | 160.286 | 49.1957 | 1.2226 | 1 | 1 | 26 | 15.27 |
|
CCC1=C(N)SC(O)=C1C | CCc1c(N)sc(O)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 44.5112 | 1.90672 | 3 | 2 | 21 | 46.25 |
CC(N)C1=C(C)SC(C)=N1 | Cc1nc(C(C)N)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 156.254 | 44.1904 | 1.77964 | 3 | 1 | 22 | 38.91 |
CONC(=S)NC(C)CN | CONC(=S)NC(C)CN | true | CCCC(C)CC(C)CC | 163.246 | 44.3948 | -0.6409 | 3 | 3 | 23 | 59.31 |
|
ClC1=CSC2=C1OCC2=C | C=C1COc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | C=C1COc2ccsc21 | 172.636 | 43.858 | 2.8071 | 2 | 0 | 15 | 9.23 |
CS(=O)(=O)CC=CC(N)=N | CS(=O)(=O)CC=CC(=N)N | false | CC(C)CCCC(C)(C)C | 162.214 | 40.7649 | -0.47683 | 3 | 2 | 20 | 84.01 |
|
CN1C=NC2=CC(=O)SN12 | Cn1cnc2cc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2nc[nH]n2s1 | 155.182 | 38.31 | 0.0945 | 5 | 0 | 15 | 39.3 |
COS(=O)(=O)OCCC#C | C#CCCOS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 164.182 | 35.3308 | -0.0825 | 4 | 0 | 18 | 52.6 |
|
O=C1CC2CNS(=O)(=O)C12 | O=C1CC2CNS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1CC2CNS(=O)(=O)C12 | 161.182 | 33.8245 | -1.123 | 3 | 1 | 17 | 63.24 |
O=S1(=O)CCC2=C1C=CS2 | O=S1(=O)CCc2sccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2sccc21 | 174.246 | 40.0758 | 1.0779 | 3 | 0 | 16 | 34.14 |
ON=CC1=CC=CS1(=O)=O | O=S1(=O)C=CC=C1C=NO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 159.166 | 36.4213 | 0.2724 | 4 | 1 | 15 | 66.73 |
C1C=CCN1C1=CN=CS1 | C1=CCN(c2cncs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCN(c2cncs2)C1 | 152.222 | 43.467 | 1.5193 | 3 | 0 | 18 | 16.13 |
ONC=C(O)C1=CSC=C1 | ONC=C(O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 157.194 | 39.847 | 1.5833 | 4 | 3 | 17 | 52.49 |
CC(=C)C(O)C1=CN=CS1 | C=C(C)C(O)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
CCS(=O)(=O)C1CC(=O)N1 | CCS(=O)(=O)C1CC(=O)N1 | true | CCC(C)(C)C1CC(C)C1 | O=C1CCN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
NC(=S)NC1=NCCC1=O | NC(=S)NC1=NCCC1=O | true | CC(C)CC1CCCC1C | O=C1C=NCC1 | 157.198 | 41.8471 | -0.8091 | 3 | 2 | 17 | 67.48 |
C1CN1C=NC1=CSC=N1 | C(=Nc1cscn1)N1CC1 | false | C1CCC(CCC2CC2)C1 | C(=Nc1cscn1)N1CC1 | 153.21 | 41.839 | 1.1185 | 3 | 0 | 17 | 28.26 |
O=S1(=O)NOC2C=CCC12 | O=S1(=O)NOC2C=CCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NOC2C=CCC21 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
CC1=C(Cl)C(C=C)=CN1N | C=Cc1cn(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.616 | 44.4204 | 1.80672 | 2 | 1 | 19 | 30.95 |
ClC1=CN=C(C=C)C(Cl)=C1 | C=Cc1ncc(Cl)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 174.03 | 44.348 | 3.0314 | 1 | 0 | 15 | 12.89 |
CC1CC2=CC(=O)SN2O1 | CC1Cc2cc(=O)sn2O1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2n(s1)OCC2 | 157.194 | 38.325 | 0.283 | 4 | 0 | 17 | 31.23 |
CCNC1C=NOS1(=O)=O | CCNC1C=NOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
CNC1=CC(=CS1)C(O)=O | CNc1cc(C(=O)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 40.825 | 1.488 | 3 | 2 | 17 | 49.33 |
C=NOC1CNS(=O)(=O)C1 | C=NOC1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 164.186 | 36.2115 | -1.0798 | 4 | 1 | 18 | 67.76 |
S=C1NNCC2=CCON12 | S=C1NNCC2=CCON12 | true | CC1CCCC2CCCC12 | S=C1NNCC2=CCON12 | 157.198 | 39.6104 | -0.4898 | 3 | 2 | 17 | 36.53 |
CC1CC(=O)C2=NSC=C12 | CC1CC(=O)c2nscc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2csnc21 | 153.206 | 39.4765 | 1.833 | 3 | 0 | 17 | 29.96 |
N=C1N=CSN1CC1CO1 | N=c1ncsn1CC1CO1 | false | CC1CCCC1CC1CC1 | N=c1ncsn1CC1CO1 | 157.198 | 35.6987 | -0.17713 | 5 | 1 | 17 | 54.2 |
CC1=NSN=C1C=CC=C | C=CC=Cc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 152.222 | 43.877 | 2.04572 | 3 | 0 | 18 | 25.78 |
CC=CN(C)S(=O)(=O)C#N | CC=CN(C)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 160.198 | 37.1098 | 0.26268 | 3 | 0 | 18 | 61.17 |
|
C#CC1=CC2=C(C1)C=CS2 | C#CC1=Cc2sccc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 146.214 | 44.833 | 2.3208 | 1 | 0 | 16 | 0 |
CN1CCCOCS1(=O)=O | CN1CCCOCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)COCCCN1 | 165.214 | 36.9858 | -0.3742 | 3 | 0 | 21 | 46.61 |
ClC1=C(ON=C1)C1CCC1 | Clc1cnoc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)on1 | 157.6 | 38.105 | 2.5955 | 2 | 0 | 18 | 26.03 |
CCOCC1CN1C(N)=S | CCOCC1CN1C(N)=S | true | CCCCC1CC1C(C)C | C1CN1 | 160.242 | 43.7724 | -0.0493 | 2 | 1 | 22 | 38.26 |
COCC1=NSC(CN)=N1 | COCc1nsc(CN)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 38.5134 | 0.1432 | 5 | 1 | 19 | 61.03 |
NC(=O)NC1=CNC=C1Cl | NC(=O)Nc1c[nH]cc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 159.576 | 39.0088 | 1.1587 | 1 | 3 | 16 | 70.91 |
CC1=C(O)OC2=C1N=CS2 | Cc1c(O)oc2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CC1CN(C=O)S(=O)(=O)N1 | CC1CN(C=O)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)NCCN1 | 164.186 | 34.2875 | -1.3187 | 3 | 1 | 18 | 66.48 |
COC1=C(SN=N1)[N+]([O-])=O | COc1nnsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 161.142 | 33.1154 | 0.4549 | 6 | 0 | 13 | 78.15 |
CC1=C(C)C(O)S(=O)(=O)C1 | CC1=C(C)C(O)S(=O)(=O)C1 | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CC=CC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
N=C1NC=CS(=O)(=O)CO1 | N=C1NC=CS(=O)(=O)CO1 | true | CC1CCCC(C)(C)CC1 | N=C1NC=CS(=O)(=O)CO1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC1=CN2C=CSC2=C1N | Cc1cn2ccsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
O=S1(=O)CC=C2CCC=C12 | O=S1(=O)CC=C2CCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2CCC=C21 | 156.206 | 39.1868 | 1.0189 | 2 | 0 | 18 | 34.14 |
CC(C)N=C1SN(C)C=N1 | CC(C)N=c1ncn(C)s1 | false | CC(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 157.242 | 41.784 | 0.7907 | 4 | 0 | 21 | 30.18 |
COC1=C(C)NS(=O)(=O)C1 | COC1=C(C)NS(=O)(=O)C1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
OC(=O)S(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)C(=O)O | false | CCCCC(C)(C)C(C)C | 160.15 | 34.9176 | 0.2261 | 3 | 1 | 14 | 71.44 |
|
C=CC=CC1CNS1(=O)=O | C=CC=CC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 159.21 | 40.0475 | 0.0302 | 2 | 1 | 19 | 46.17 |
CCC1(N)CC2=NSN=C12 | CCC1(N)Cc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Cc2nsnc21 | 155.226 | 39.7694 | 0.6582 | 4 | 1 | 19 | 51.8 |
CCN1C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)N1CC | false | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)N1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
CC1NCC2=C1NC(=O)S2 | CC1NCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CNC2 | 156.21 | 40.1944 | 0.6006 | 3 | 2 | 18 | 44.89 |
CNS(=O)(=O)C1NCC1N | CNS(=O)(=O)C1NCC1N | true | CCC(C)(C)C1CCC1C | C1CNC1 | 165.218 | 37.7456 | -2.2078 | 4 | 3 | 21 | 84.22 |
NC1=CSC(CC2CN2)=N1 | Nc1csc(CC2CN2)n1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CN2)n1 | 155.226 | 42.0211 | 0.2396 | 4 | 2 | 19 | 60.85 |
CC1CC2=C(N1)SC(=N)N2 | CC1Cc2[nH]c(=N)sc2N1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)NCC2 | 155.226 | 41.3131 | 0.91217 | 3 | 3 | 19 | 51.67 |
O=CC1CCC2=C1C=CS2 | O=CC1CCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 152.218 | 41.445 | 1.9768 | 2 | 0 | 18 | 17.07 |
CC(=O)C(=C)CS(N)(=O)=O | C=C(CS(N)(=O)=O)C(C)=O | false | CC(C)C(C)CC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 |
|
CC(C)(C)CC1=NN=NS1 | CC(C)(C)Cc1nnns1 | false | CC(C)(C)CC1CCCC1 | c1nnns1 | 157.242 | 40.863 | 1.5217 | 4 | 0 | 21 | 38.67 |
Subsets and Splits