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(=O)C1=C(C=NS1)C#C | C#Cc1cnsc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
NCC1=CN(C=N)C=C1Cl | N=Cn1cc(Cl)c(CN)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 157.604 | 41.5151 | 1.05537 | 3 | 2 | 18 | 54.8 |
NCCN1C=C(N)SC1=O | NCCn1cc(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.214 | 42.0458 | -0.5493 | 5 | 2 | 19 | 74.04 |
C#CC1=C2SC=CC2=NS1 | C#Cc1snc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2nscc2s1 | 165.242 | 45.432 | 2.3391 | 3 | 0 | 13 | 12.89 |
CCC1=C(O)C=C(S1)C=C | C=Cc1cc(O)c(CC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.234 | 45.4528 | 2.6591 | 2 | 1 | 20 | 20.23 |
C=NOC1CCCS1(=O)=O | C=NOC1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
CC=CC1=NC(C=C)=NS1 | C=Cc1nsc(C=CC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 152.222 | 44.708 | 2.2142 | 3 | 0 | 18 | 25.78 |
CS(=O)(=O)C(=C)N(O)C=N | C=C(N(O)C=N)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.186 | 36.393 | -0.19953 | 4 | 2 | 18 | 81.46 | |
N=C1NS(=O)(=O)CC2CN12 | N=C1NS(=O)(=O)CC2CN12 | true | CC1CC(C)(C)CC2CC12 | N=C1NS(=O)(=O)CC2CN12 | 161.186 | 35.1432 | -1.46163 | 3 | 2 | 17 | 73.03 |
CC(=N)NC1=CSC(=O)N1 | CC(=N)Nc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.9631 | 0.84547 | 3 | 3 | 17 | 68.74 |
CC(=CC#N)C1=NSN=N1 | CC(=CC#N)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 152.182 | 36.968 | 0.85998 | 5 | 0 | 14 | 62.46 |
NC(=O)N1CC2=CSC=C12 | NC(=O)N1Cc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 154.194 | 40.0854 | 1.1468 | 2 | 1 | 16 | 46.33 |
CNC1=C(C)C(Cl)=CN1C | CNc1c(C)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.632 | 44.7067 | 2.02862 | 2 | 1 | 21 | 16.96 |
CC1=C(CO)SC(C=O)=N1 | Cc1nc(C=O)sc1CO | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.194 | 38.1613 | 0.75632 | 4 | 1 | 17 | 50.19 |
CC1=C(C)C(CCO)=CS1 | Cc1scc(CCO)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.25 | 44.5828 | 1.89974 | 2 | 1 | 22 | 20.23 |
NCC=CC1=COC=C1Cl | NCC=Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 157.6 | 41.8064 | 1.9049 | 2 | 1 | 18 | 39.16 |
CC(N)C(C)NS(N)(=O)=O | CC(N)C(C)NS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 167.234 | 39.3543 | -1.4848 | 3 | 3 | 23 | 98.21 | |
C#CC1=C(CC#N)N=CS1 | C#Cc1scnc1CC#N | false | CCCC1CCCC1CC | c1cscn1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
CC1=C(Cl)C(C#N)=C(N)O1 | Cc1oc(N)c(C#N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 156.572 | 37.5824 | 1.6953 | 3 | 1 | 15 | 62.95 |
NC(=S)NNC1CC(O)C1 | NC(=S)NNC1CC(O)C1 | true | CC(C)CCC1CC(C)C1 | C1CCC1 | 161.23 | 42.0856 | -1.1525 | 3 | 4 | 21 | 70.31 |
NCC1CC1C1=NC=NS1 | NCC1CC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CC2)n1 | 155.226 | 39.8114 | 0.6003 | 4 | 1 | 19 | 51.8 |
CC=CC1=C(O)C=C(N)S1 | CC=Cc1sc(N)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
NCC1=NSN=C1CC#C | C#CCc1nsnc1CN | false | CCCC1CCCC1CC | c1cnsn1 | 153.21 | 40.3374 | 0.1725 | 4 | 1 | 17 | 51.8 |
CN(O)C1=NN(C)C=C1Cl | CN(O)c1nn(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 161.592 | 38.4075 | 0.8989 | 4 | 1 | 18 | 41.29 |
CNC1CN(N=C)S1(=O)=O | C=NN1CC(NC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 163.202 | 38.0225 | -1.2071 | 4 | 1 | 19 | 61.77 |
OC1CC1CC1=NSC=C1 | OC1CC1Cc1ccsn1 | false | CC1CC1CC1CCCC1 | c1cc(CC2CC2)ns1 | 155.222 | 39.9318 | 1.0664 | 3 | 1 | 19 | 33.12 |
NCCNS(=O)(=O)C1CO1 | NCCNS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 84.72 |
C=CN(C=O)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=C)C=O | false | CCC(CC)C(C)(C)CC | 159.166 | 35.8528 | -0.4912 | 3 | 0 | 15 | 54.45 | |
COC(C)=CC1=NC=CS1 | COC(C)=Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
CC(N1CC1C)S(O)(=O)=O | CC1CN1C(C)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CN1 | 165.214 | 37.1786 | -0.0757 | 3 | 1 | 21 | 57.38 |
CNC1=C(NC=C1Cl)C#N | CNc1c(Cl)c[nH]c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 155.588 | 40.0644 | 1.58148 | 2 | 2 | 16 | 51.61 |
COC(C)=CS(=O)(=O)NN | COC(C)=CS(=O)(=O)NN | true | CCC(C)CC(C)(C)CC | 166.202 | 37.0089 | -0.7128 | 4 | 2 | 20 | 81.42 | |
CC(O)C1=CC(=N)N(C)S1 | CC(O)c1cc(=N)n(C)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 158.226 | 39.7785 | 0.61937 | 4 | 2 | 20 | 49.01 |
CC1=CCN(OC1)C(N)=S | CC1=CCN(C(N)=S)OC1 | false | CC1CCC(C(C)C)CC1 | C1=CCONC1 | 158.226 | 43.2004 | 0.4235 | 2 | 1 | 20 | 38.49 |
CC1CNC(=S)N(C)OC1 | CC1CNC(=S)N(C)OC1 | true | CC1CCC(C)C(C)CC1 | S=C1NCCCON1 | 160.242 | 43.4797 | 0.374 | 2 | 1 | 22 | 24.5 |
CC1(C)CCCOS1(=O)=O | CC1(C)CCCOS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
O=S1(=O)CCC2CC1CO2 | O=S1(=O)CCC2CC1CO2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)CCC2CC1CO2 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CC1(CC1)C1=NC=C(N)S1 | CC1(c2ncc(N)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)n1 | 154.238 | 43.1124 | 1.7768 | 3 | 1 | 20 | 38.91 |
NS(=O)(=O)N1C2CNCC12 | NS(=O)(=O)N1C2CNCC21 | false | CC(C)(C)C1C2CCCC21 | C1NCC2NC12 | 163.202 | 35.3919 | -2.1541 | 3 | 2 | 19 | 75.2 |
COC1=NSC(CC=O)=C1 | COc1cc(CC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.194 | 38.434 | 0.8931 | 4 | 0 | 17 | 39.19 |
OS(=O)(=O)CC1CC(=O)C1 | O=C1CC(CS(=O)(=O)O)C1 | false | CC1CC(CC(C)(C)C)C1 | O=C1CCC1 | 164.182 | 34.1466 | -0.1467 | 3 | 1 | 18 | 71.44 |
CC1CC=CC2=CSC=C12 | CC1CC=Cc2cscc21 | false | CC1CCCC2CCCC12 | C1=Cc2cscc2CC1 | 150.246 | 46.385 | 3.2685 | 1 | 0 | 20 | 0 |
CC=C(N=CN)S(N)(=O)=O | CC=C(N=CN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.202 | 39.5436 | -0.8768 | 3 | 2 | 19 | 98.54 | |
CC1CNCS(=O)(=O)CO1 | CC1CNCS(=O)(=O)CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCOC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
O=S1(=O)CC2C=NN=CN12 | O=S1(=O)CC2C=NN=CN21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2C=NN=CN21 | 159.17 | 36.3978 | -0.9719 | 4 | 0 | 15 | 62.1 |
CN(CCCC=O)C(N)=S | CN(CCCC=O)C(N)=S | true | CCCCCC(C)C(C)C | 160.242 | 44.7134 | 0.1409 | 2 | 1 | 22 | 46.33 | |
CCC(C)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(C)CC | false | CCC(C)CC(C)(C)CC | 161.226 | 40.6415 | 0.295 | 2 | 1 | 21 | 46.17 | |
CNC(=N)C1=C(Cl)C=NS1 | CNC(=N)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 175.644 | 43.0124 | 1.34127 | 3 | 2 | 16 | 48.77 |
CC(CCO)C1=NC=CS1 | CC(CCO)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.238 | 42.2318 | 1.629 | 3 | 1 | 21 | 33.12 |
C1CC(CN1)C1=CSC=C1 | c1cc(C2CCNC2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2CCNC2)cs1 | 153.25 | 44.5467 | 1.825 | 2 | 1 | 21 | 12.03 |
CC=C1CNC(=S)N2CC12 | CC=C1CNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | C=C1CNC(=S)N2CC12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.04 |
NC(=S)NC=NC=CC=O | NC(=S)NC=NC=CC=O | true | CCCCCCCC(C)C | 157.198 | 43.6171 | -0.4395 | 3 | 2 | 17 | 67.48 | |
CC(CCO)CS(O)(=O)=O | CC(CCO)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 168.214 | 37.2824 | -0.1073 | 3 | 2 | 22 | 74.6 | |
CNCCC#CS(C)(=O)=O | CNCCC#CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 161.226 | 41.1635 | -0.3986 | 3 | 1 | 21 | 46.17 | |
NC(=S)N1C2CC1C1CC21 | NC(=S)N1C2CC1C1CC12 | false | CC(C)C1C2CC1C1CC12 | C1C2NC1C1CC21 | 154.238 | 42.4144 | 0.3226 | 1 | 1 | 20 | 29.26 |
CC1(C)C(CO)NS1(=O)=O | CC1(C)C(CO)NS1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC(=O)N(N)C(=S)NC=C | C=CNC(=S)N(N)C(C)=O | false | CCCC(C)C(C)C(C)C | 159.214 | 42.6381 | -0.2734 | 3 | 2 | 19 | 58.36 | |
N=C1SC=C2N1N=CC2=O | N=c1scc2n1N=CC2=O | false | CC1CCC2C(C)CCC12 | N=c1scc2n1N=CC2=O | 153.166 | 36.3842 | 0.05927 | 5 | 1 | 13 | 58.21 |
NN1C=C(Cl)C(=C1)C1CC1 | Nn1cc(Cl)c(C2CC2)c1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)c[nH]1 | 156.616 | 41.5674 | 1.7327 | 2 | 1 | 19 | 30.95 |
NCC1=CC=C2N=CSN12 | NCc1ccc2ncsn12 | false | CCC1CCC2CCCC12 | c1cc2ncsn2c1 | 153.21 | 40.9604 | 0.8545 | 4 | 1 | 17 | 43.32 |
CC(C)CC1=CC(Cl)=CO1 | CC(C)Cc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 158.628 | 42.26 | 3.1315 | 1 | 0 | 21 | 13.14 |
CON1CC(N)CS1(=O)=O | CON1CC(N)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
C=CC1C(CS1(=O)=O)C#N | C=CC1C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 157.194 | 36.8748 | 0.10918 | 3 | 0 | 17 | 57.93 |
CC=C(CS(N)(=O)=O)C#C | C#CC(=CC)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.21 | 40.5642 | -0.1456 | 2 | 1 | 19 | 60.16 | |
CS(=O)(=O)CC1CN1C=N | CS(=O)(=O)CC1CN1C=N | true | CCC1CC1CC(C)(C)C | C1CN1 | 162.214 | 38.9885 | -0.67773 | 3 | 1 | 20 | 61 |
O=CCS(=O)(=O)NN1CC1 | O=CCS(=O)(=O)NN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.25 |
CCC1=C(Cl)C(C=C)=NN1 | C=Cc1n[nH]c(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 156.616 | 43.0667 | 2.2685 | 1 | 1 | 19 | 28.68 |
OCC1CCC2=C1SC=C2 | OCC1CCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 154.234 | 42.4668 | 1.7702 | 2 | 1 | 20 | 20.23 |
N=CN1SC=C2CON=C12 | N=CN1SC=C2CON=C21 | false | CCC1CCC2CCCC12 | C1=C2CON=C2NS1 | 155.182 | 39.6837 | 0.78487 | 4 | 1 | 15 | 48.68 |
COC1CS(=O)(=O)C1C#C | C#CC1C(OC)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 160.194 | 37.2048 | -0.5684 | 3 | 0 | 18 | 43.37 |
O=CC1CC=NNS1(=O)=O | O=CC1CC=NNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=NN1 | 162.17 | 35.0165 | -1.1372 | 4 | 1 | 16 | 75.6 |
CC#CC1=CSC(O1)=NO | CC#Cc1csc(=NO)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 155.178 | 36.4865 | 1.0024 | 4 | 1 | 15 | 45.73 |
OCCNC1=C(Cl)C=CN1 | OCCNc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 160.604 | 41.3782 | 1.0723 | 2 | 3 | 19 | 48.05 |
C1NC1C=CC1=NN=CS1 | C(=CC1CN1)c1nncs1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CN1)c1nncs1 | 153.21 | 40.7337 | 0.5231 | 4 | 1 | 17 | 47.72 |
OC1C=CCC2=CSN=C12 | OC1C=CCc2csnc21 | false | CC1CCCC2CCCC12 | C1=CCc2nscc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
OC1=CNN2C=CC(Cl)=C12 | Oc1c[nH]n2ccc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cc[nH]n2c1 | 156.572 | 38.4225 | 1.6264 | 2 | 2 | 15 | 40.43 |
C=C(CS(=O)(=O)C#N)C=O | C=C(C=O)CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 | |
C1NC2C1OC1=C2SN=N1 | C1NC2c3snnc3OC12 | false | C1CC2CC3CCC3C2C1 | C1NC2c3snnc3OC12 | 155.182 | 35.0687 | -0.0566 | 5 | 1 | 15 | 47.04 |
OS(=O)(=O)C1CC=CCO1 | O=S(=O)(O)C1CC=CCO1 | false | CC(C)(C)C1CCCCC1 | C1=CCOCC1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 63.6 |
CN(C)N1C=NCS1(=O)=O | CN(C)N1C=NCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CN=CN1 | 163.202 | 37.8048 | -0.9058 | 4 | 0 | 19 | 52.98 |
CCN1CCC=CNC1=S | CCN1CCC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CN1CCNS(=O)(=O)C1=N | CN1CCNS(=O)(=O)C1=N | true | CC1CCCC(C)(C)C1C | N=C1NCCNS1(=O)=O | 163.202 | 37.2792 | -1.21403 | 3 | 2 | 19 | 73.26 |
NC1CC2CC1S(=O)(=O)O2 | NC1CC2CC1S(=O)(=O)O2 | true | CC1CC2CC1C(C)(C)C2 | O=S1(=O)OC2CCC1C2 | 163.198 | 34.7902 | -0.7953 | 4 | 1 | 19 | 69.39 |
O=C1NC2=C(S1)C1CC1C2 | O=c1[nH]c2c(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1CC1C2 | 153.206 | 39.4917 | 1.096 | 2 | 1 | 17 | 32.86 |
O=S1(=O)NNCC2CC1O2 | O=S1(=O)NNCC2CC1O2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)NNCC2CC1O2 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 67.43 |
NN=CC1=CC=CC(Cl)=C1 | NN=Cc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 154.6 | 43.2334 | 1.6326 | 2 | 1 | 17 | 38.38 |
CCS(=O)(=O)C=CC(N)=O | CCS(=O)(=O)C=CC(N)=O | true | CCC(C)(C)CCC(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 | |
CC1=CC(=O)SN1CC=O | Cc1cc(=O)sn1CC=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.194 | 39.38 | 0.41712 | 4 | 0 | 17 | 39.07 |
C=C1N=CNS(=O)(=O)C1=C | C=C1N=CNS(=O)(=O)C1=C | true | CC1CCCC(C)(C)C1C | C=C1N=CNS(=O)(=O)C1=C | 158.182 | 38.8275 | -0.0249 | 3 | 1 | 16 | 58.53 |
CNN1C=NCCS1(=O)=O | CNN1C=NCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
CCC1=CN(C=C)C(=O)S1 | C=Cn1cc(CC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 155.222 | 44.344 | 1.5727 | 3 | 0 | 19 | 22 |
OC1C2C=COC2S1(=O)=O | O=S1(=O)C(O)C2C=COC21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2C=COC21 | 162.166 | 32.4296 | -0.7806 | 4 | 1 | 16 | 63.6 |
CC(C=O)C1=C(Cl)C=NO1 | CC(C=O)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.572 | 35.992 | 1.6304 | 3 | 0 | 16 | 43.1 |
COS(=O)(=O)C1CNN=C1 | COS(=O)(=O)C1C=NNC1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
CC(C)N1C=C(C)SC1=N | Cc1cn(C(C)C)c(=N)s1 | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 156.254 | 43.2857 | 1.91839 | 3 | 1 | 22 | 28.78 |
CC(C)=CCCNC(N)=S | CC(C)=CCCNC(N)=S | true | CC(C)CCCCC(C)C | 158.27 | 48.8361 | 1.1759 | 1 | 2 | 24 | 38.05 | |
CC1CN(C1)S(=O)(=O)CO | CC1CN(S(=O)(=O)CO)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 165.214 | 36.7426 | -0.7823 | 3 | 1 | 21 | 57.61 |
CC(NC(N)=S)C=CC=C | C=CC=CC(C)NC(N)=S | false | CCCCC(C)CC(C)C | 156.254 | 48.7201 | 0.9503 | 1 | 2 | 22 | 38.05 | |
COCC1=C(C)C=C(N)S1 | COCc1sc(N)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.1814 | 1.78512 | 3 | 1 | 21 | 35.25 |
CCC1CN(C1)C(=S)NC | CCC1CN(C(=S)NC)C1 | false | CCC1CC(C(C)CC)C1 | C1CNC1 | 158.27 | 47.0117 | 0.8325 | 1 | 1 | 24 | 15.27 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.