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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN1C(=C)OCS1(=O)=O | C=C1OCS(=O)(=O)N1NC | false | CCC1C(C)CCC1(C)C | C=C1NS(=O)(=O)CO1 | 164.186 | 34.9105 | -0.7885 | 4 | 1 | 18 | 58.64 |
C=C1OS(=O)(=O)CC1C#C | C#CC1CS(=O)(=O)OC1=C | false | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)O1 | 158.178 | 36.3348 | 0.1095 | 3 | 0 | 16 | 43.37 |
O=S(=O)(NOCC#C)C#C | C#CCONS(=O)(=O)C#C | false | CCCCCC(C)(C)CC | 159.166 | 35.6735 | -0.9387 | 3 | 1 | 15 | 55.4 |
|
OCC1=C2CCCC2=NS1 | OCc1snc2c1CCC2 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 155.222 | 40.0618 | 1.1241 | 3 | 1 | 19 | 33.12 |
COC(C=C)C1=NSN=C1 | C=CC(OC)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 156.21 | 39.856 | 1.4116 | 4 | 0 | 18 | 35.01 |
CCOC1=CC(=NS1)C#N | CCOc1cc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 37.998 | 1.41348 | 4 | 0 | 16 | 45.91 |
CCC1=CSC2=C1OC=N2 | CCc1csc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2sccc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
NNS(=O)(=O)C#CC1CN1 | NNS(=O)(=O)C#CC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 161.186 | 35.8096 | -2.2878 | 4 | 3 | 17 | 94.13 |
COC(=NN)C1=CC=CS1 | COC(=NN)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.21 | 42.0524 | 1.0148 | 4 | 1 | 18 | 47.61 |
CCOCCC1=NN=NS1 | CCOCCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 159.214 | 37.901 | 0.5121 | 5 | 0 | 19 | 47.9 |
NC1=NC2=C(OC2)C=C1Cl | Nc1nc2c(cc1Cl)OC2 | false | CC1CC2CCC2CC1C | c1cnc2c(c1)OC2 | 156.572 | 37.9914 | 1.2096 | 3 | 1 | 15 | 48.14 |
CCOC1=CSC(CO)=C1 | CCOc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 158.222 | 41.4108 | 1.6391 | 3 | 1 | 20 | 29.46 |
CC1COS(=O)(=O)NC=C1 | CC1C=CNS(=O)(=O)OC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)NC=CCCO1 | 163.198 | 36.3115 | 0.0008 | 3 | 1 | 19 | 55.4 |
CS(=O)(=O)C1=CCOCC1 | CS(=O)(=O)C1=CCOCC1 | true | CC(C)(C)C1CCCCC1 | C1=CCOCC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
CC1=CN=C2N1NSC2=O | Cc1cnc2c(=O)s[nH]n12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]n2ccnc12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC(=C)OCC1=CSN=N1 | C=C(C)OCc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 156.21 | 39.512 | 1.5883 | 4 | 0 | 18 | 35.01 |
CS(=O)(=O)NC(C=C)C#C | C#CC(C=C)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.21 | 40.7975 | -0.2766 | 2 | 1 | 19 | 46.17 |
|
CC(C)(C#N)C1=CC=CS1 | CC(C)(C#N)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 151.234 | 42.958 | 2.54928 | 2 | 0 | 19 | 23.79 |
CCN1C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)N1CC | false | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)N1 | 162.214 | 38.4425 | -0.33 | 2 | 1 | 20 | 49.41 |
NC(=S)N1OC(C=C1)C#C | C#CC1C=CN(C(N)=S)O1 | false | CCC1CCC(C(C)C)C1 | C1=CNOC1 | 154.194 | 41.4704 | -0.0073 | 2 | 1 | 16 | 38.49 |
CCN(N=C)C(=S)N1CC1 | C=NN(CC)C(=S)N1CC1 | false | CCC(CC)C(C)C1CC1 | C1CN1 | 157.242 | 46.1 | 0.5244 | 2 | 0 | 21 | 18.61 |
CC1=NSC(CON=C)=C1 | C=NOCc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
CNC(=S)NC(C)C=NO | CNC(=S)NC(C)C=NO | true | CCCC(C)CC(C)CC | 161.23 | 44.5339 | -0.0712 | 3 | 3 | 21 | 56.65 |
|
CC(OC1=CSN=N1)C=C | C=CC(C)Oc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 156.21 | 40.196 | 1.4914 | 4 | 0 | 18 | 35.01 |
ClC1=CSC2=C1CCC=C2 | Clc1csc2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2CC1 | 170.664 | 46.684 | 3.3609 | 1 | 0 | 17 | 0 |
O=S1(=O)OCC2CC=CN12 | O=S1(=O)OCC2CC=CN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2CC=CN21 | 161.182 | 34.2558 | -0.1506 | 3 | 0 | 17 | 46.61 |
OCC1=C2CC(=O)C2=NS1 | O=C1Cc2c1nsc2CO | false | CCC1CCC2C(C)CC12 | O=C1Cc2csnc21 | 155.178 | 36.0713 | 0.3742 | 4 | 1 | 15 | 50.19 |
CC(O)(C=O)C1=CSN=C1 | CC(O)(C=O)c1cnsc1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 157.194 | 37.7488 | 0.5495 | 4 | 1 | 17 | 50.19 |
S=C1NC2C3CCCC23N1 | S=C1NC2C3CCCC32N1 | false | CC1CC2C3CCCC32C1 | S=C1NC2C3CCCC32N1 | 154.238 | 42.7294 | 0.3852 | 1 | 2 | 20 | 24.06 |
ON1C=CCC2CN2C1=S | ON1C=CCC2CN2C1=S | true | CC1CCCC2CC2C1C | S=C1NC=CCC2CN12 | 156.21 | 40.4745 | 0.5641 | 2 | 1 | 18 | 26.48 |
C1C2NCC3=C(SC=N3)C12 | c1nc2c(s1)C1CC1NC2 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)C1CC1NC2 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 24.92 |
C=C1C2NC(C=C2)S1(=O)=O | C=C1C2C=CC(N2)S1(=O)=O | false | CC1C2CCC(C2)C1(C)C | C=C1C2C=CC(N2)S1(=O)=O | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 46.17 |
CN1C=C(Cl)C(C#C)=C1C | C#Cc1c(Cl)cn(C)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 153.612 | 43.095 | 1.96822 | 1 | 0 | 18 | 4.93 |
CCC1CCS(=O)(=O)N1C | CCC1CCS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
CN1CCC1CS(C)(=O)=O | CN1CCC1CS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 163.242 | 40.7458 | -0.2649 | 3 | 0 | 23 | 37.38 |
C=CC1CNC(=S)NC1=C | C=CC1CNC(=S)NC1=C | true | CCC1CCC(C)CC1C | C=C1CCNC(=S)N1 | 154.238 | 46.5634 | 0.78 | 1 | 2 | 20 | 24.06 |
CN1CC1CC1=CC=NS1 | CN1CC1Cc1ccns1 | false | CC1CC1CC1CCCC1 | c1cc(CC2CN2)sn1 | 154.238 | 42.236 | 0.9996 | 3 | 0 | 20 | 15.9 |
CN1C(=O)SC=C1C(N)=N | Cn1c(C(=N)N)csc1=O | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 157.198 | 40.5761 | -0.26913 | 4 | 2 | 17 | 71.87 |
CC=CC(N)C1=CSN=N1 | CC=CC(N)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
CCC=CN(C)C(=S)NN | CCC=CN(C)C(=S)NN | true | CCCCC(C)C(C)CC | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 |
|
CC1=CCC2=C1C(N)=CS2 | CC1=CCc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2ccsc2C1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
C=CCC=CC1=CC=CS1 | C=CCC=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.246 | 48.167 | 3.3374 | 1 | 0 | 20 | 0 |
CCOC1=CC(CN)=CS1 | CCOc1cc(CN)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 43.3794 | 1.6055 | 3 | 1 | 21 | 35.25 |
CC1=NNC(=S)N2CC2C1 | CC1=NNC(=S)N2CC2C1 | true | CC1CCC(C)C2CC2C1 | S=C1NN=CCC2CN12 | 155.226 | 43.9537 | 0.3247 | 2 | 1 | 19 | 27.4 |
OS(=O)(=O)C1=NN2CC2C1 | O=S(=O)(O)C1=NN2CC2C1 | false | CC(C)(C)C1CC2CC2C1 | C1=NN2CC2C1 | 162.17 | 34.0946 | -0.7244 | 4 | 1 | 16 | 69.74 |
CNC(=N)OC1=NSC=C1 | CNC(=N)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 39.5284 | 0.67607 | 4 | 2 | 17 | 58 |
CC1=CNC2=C1SC(=O)S2 | Cc1c[nH]c2sc(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1sc2cc[nH]c2s1 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CC(CC#N)C1=CC=NS1 | CC(CC#N)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
CC1=C(O)N=C2SC=CN12 | Cc1c(O)nc2sccn12 | false | CC1CC2CCCC2C1C | c1cn2ccsc2n1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
CC1=CCNC2=NSC=C12 | CC1=CCNc2nscc21 | false | CC1CCCC2CCCC12 | C1=Cc2csnc2NC1 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
OCC1=NC=C(S1)C1CO1 | OCc1ncc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CO2)s1 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 45.65 |
CN1C=NN=C1S(C)(=O)=O | Cn1cnnc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1nnc[nH]1 | 161.186 | 34.1128 | -0.7814 | 5 | 0 | 17 | 64.85 |
CN=C1C=CSN1C1CC1 | CN=c1ccsn1C1CC1 | false | CCC1CCCC1C1CC1 | N=c1ccsn1C1CC1 | 154.238 | 42.067 | 1.415 | 3 | 0 | 20 | 17.29 |
O=C1COC1C1=CC=CS1 | O=C1COC1c1cccs1 | false | CC1CCC1C1CCCC1 | O=C1COC1c1cccs1 | 154.19 | 38.019 | 1.3885 | 3 | 0 | 16 | 26.3 |
CCC(OC)C1=CN=NS1 | CCC(OC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 158.226 | 39.95 | 1.6356 | 4 | 0 | 20 | 35.01 |
CNCC1=CCS(=O)(=O)O1 | CNCC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
C=C1C=CC(C#N)S1(=O)=O | C=C1C=CC(C#N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CCS1(=O)=O | 155.178 | 36.6008 | 0.37688 | 3 | 0 | 15 | 57.93 |
CC(=C)OC1=C(N)SN=N1 | C=C(C)Oc1nnsc1N | false | CC(C)CC1CCCC1C | c1csnn1 | 157.198 | 39.7634 | 1.0327 | 5 | 1 | 17 | 61.03 |
CC(C)=NOCS(C)(=O)=O | CC(C)=NOCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.214 | 39.5788 | 0.4009 | 4 | 0 | 21 | 55.73 |
|
CC(N)C1=C(O)C(C)=CS1 | Cc1csc(C(C)N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.238 | 43.3232 | 1.78182 | 3 | 2 | 21 | 46.25 |
NC1=NC2=C(COC=C2)S1 | Nc1nc2c(s1)COC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2ncsc2CO1 | 154.194 | 40.3494 | 1.2262 | 4 | 1 | 16 | 48.14 |
OCCCC(=C)S(O)(=O)=O | C=C(CCCO)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 37.0084 | 0.1604 | 3 | 2 | 20 | 74.6 |
|
CC=NNC1COS1(=O)=O | CC=NNC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
C1CC2=C(CCN1)N=NS2 | C1Cc2nnsc2CCN1 | false | C1CCC2CCCC2CC1 | C1Cc2nnsc2CCN1 | 155.226 | 40.1867 | 0.2263 | 4 | 1 | 19 | 37.81 |
C=CN1CC(=O)NNC1=S | C=CN1CC(=O)NNC1=S | true | CCC1CC(C)CCC1C | O=C1CNC(=S)NN1 | 157.198 | 40.7794 | -0.6488 | 2 | 2 | 17 | 44.37 |
NCC=CC1=CC=C(O)S1 | NCC=Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.0722 | 1.4256 | 3 | 2 | 19 | 46.25 |
NC(=S)N1NC2(CC2)C=C1 | NC(=S)N1C=CC2(CC2)N1 | false | CC(C)C1CCC2(CC2)C1 | C1=CC2(CC2)NN1 | 155.226 | 42.8651 | 0.0965 | 2 | 2 | 19 | 41.29 |
C1NCC1N=C1SNC=C1 | c1cc(=NC2CNC2)s[nH]1 | false | C1CCC(CC2CCC2)C1 | c1cc(=NC2CNC2)s[nH]1 | 155.226 | 40.8904 | -0.0513 | 3 | 2 | 19 | 40.18 |
CN(C)C1=C(C)SC(C)=N1 | Cc1nc(N(C)C)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 156.254 | 45.915 | 1.82594 | 3 | 0 | 22 | 16.13 |
CN(C(=C)C=C)C(=S)NN | C=CC(=C)N(C)C(=S)NN | false | CCC(C)C(C)C(C)CC | 157.242 | 47.0211 | 0.3661 | 2 | 2 | 21 | 41.29 |
|
CCC1=C(C)C(OC)=CS1 | CCc1scc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.25 | 44.986 | 2.62752 | 2 | 0 | 22 | 9.23 |
CS(=O)(=O)OCC(O)C=C | C=CC(O)COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.198 | 36.9996 | -0.4905 | 4 | 1 | 20 | 63.6 |
|
CC1(CCCO1)S(C)(=O)=O | CC1(S(C)(=O)=O)CCCO1 | false | CC(C)(C)C1(C)CCCC1 | C1CCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CN(C)C1=CC=C(S1)C#C | C#Cc1ccc(N(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 151.234 | 46.581 | 1.7954 | 2 | 0 | 19 | 3.24 |
CC1NC1C1=CN=C(C)S1 | Cc1ncc(C2NC2C)s1 | false | CC1CCC(C2CC2C)C1 | c1ncc(C2CN2)s1 | 154.238 | 42.1897 | 1.48432 | 3 | 1 | 20 | 34.83 |
CN=CN=C1ONC=C1Cl | CN=CN=c1o[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]o1 | 159.576 | 38.0477 | 0.8199 | 2 | 1 | 16 | 53.65 |
CC12CC1S(=O)(=O)N(O)C2 | CC12CC1S(=O)(=O)N(O)C2 | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)NCC2CC21 | 163.198 | 33.9243 | -0.2004 | 3 | 1 | 19 | 57.61 |
ClC1=C(ON=C1)C(=C)C#C | C#CC(=C)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 153.568 | 39.38 | 1.9744 | 2 | 0 | 14 | 26.03 |
CC(C)C=NOS(C)(=O)=O | CC(C)C=NOS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.214 | 39.2588 | 0.6044 | 4 | 0 | 21 | 55.73 |
|
CC(C1CN1)C1=CC=NS1 | CC(c1ccns1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CN2)sn1 | 154.238 | 42.3197 | 1.2184 | 3 | 1 | 20 | 34.83 |
CC(=C)CC(N)S(N)(=O)=O | C=C(C)CC(N)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 |
|
CNCC(O)C1=CSC=N1 | CNCC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 41.0005 | 0.3959 | 4 | 2 | 20 | 45.15 |
N#CC1=CCC2=C1SN=C2 | N#CC1=CCc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 148.19 | 39.408 | 1.60618 | 3 | 0 | 14 | 36.68 |
OCC(=C)C(=C)S(O)(=O)=O | C=C(CO)C(=C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 36.9144 | -0.0636 | 3 | 2 | 18 | 74.6 |
|
CC1OC2=C(SC=C2)C1=C | C=C1c2sccc2OC1C | false | CC1CC2CCCC2C1C | C=C1COc2ccsc21 | 152.218 | 43.443 | 2.5422 | 2 | 0 | 18 | 9.23 |
ON1C(=C)CCCS1(=O)=O | C=C1CCCS(=O)(=O)N1O | false | CC1CCCC(C)(C)C1C | C=C1CCCS(=O)(=O)N1 | 163.198 | 35.7863 | 0.3149 | 3 | 1 | 19 | 57.61 |
CS(=O)(=O)CC(=O)C1CO1 | CS(=O)(=O)CC(=O)C1CO1 | true | CC(CC(C)(C)C)C1CC1 | C1CO1 | 164.182 | 34.4578 | -1.0011 | 4 | 0 | 18 | 63.74 |
CC1C2C(C)NNC(=S)N12 | CC1NNC(=S)N2C(C)C12 | false | CC1CCC(C)C2C(C)C12 | S=C1NNCC2CN12 | 157.242 | 43.4204 | -0.1597 | 2 | 2 | 21 | 27.07 |
CC(=C)C1=C(SN=C1)C=O | C=C(C)c1cnsc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CNCC1=C(O)SC=C1Cl | CNCc1c(Cl)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 177.656 | 43.7575 | 1.8265 | 3 | 2 | 18 | 32.26 |
CN1C(CCN)CNC1=S | CN1C(=S)NCC1CCN | false | CCCC1CCC(C)C1C | S=C1NCCN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
C=C1OC=COCS1(=O)=O | C=C1OC=COCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OC=COCS1(=O)=O | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CNC1(C)C(C)OS1(=O)=O | CNC1(C)C(C)OS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCO1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 55.4 |
CC(O)(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)(O)C=C | false | CCC(C)(C)C(C)(C)CC | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 |
|
O=CC1=NC2=C(CC=C2)S1 | O=Cc1nc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | C1=Cc2ncsc2C1 | 151.19 | 40.2395 | 1.5249 | 3 | 0 | 15 | 29.96 |
CC(C)(O)S(=O)(=O)C1CC1 | CC(C)(O)S(=O)(=O)C1CC1 | true | CC(C)(C)C(C)(C)C1CC1 | C1CC1 | 164.226 | 38.2396 | 0.292 | 3 | 1 | 22 | 54.37 |
O1C=NN=C1C1=CSC=N1 | c1nnc(-c2cscn2)o1 | false | C1CCC(C2CCCC2)C1 | c1nnc(-c2cscn2)o1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CNC1=C(N)C(Cl)=C(N)O1 | CNc1oc(N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.592 | 42.0895 | 1.1391 | 4 | 3 | 18 | 77.21 |
CNC(C=C)C1=NSN=C1 | C=CC(NC)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 155.226 | 41.9067 | 0.9846 | 4 | 1 | 19 | 37.81 |
CCN(NC1CC1)C(N)=S | CCN(NC1CC1)C(N)=S | true | CCC(CC1CC1)C(C)C | C1CC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.