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(C)(C)NC1=NSN=C1 | CC(C)(C)Nc1cnsn1 | false | CC(C)(C)CC1CCCC1 | c1cnsn1 | 157.242 | 43.2847 | 1.7485 | 4 | 1 | 21 | 37.81 |
CC#CCCC1=CSC=N1 | CC#CCCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
O=S1(=O)NC2CNN=CC12 | O=S1(=O)NC2CNN=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)NC2CNN=CC21 | 161.186 | 36.1262 | -1.7544 | 4 | 2 | 17 | 70.56 |
CC#CS(=O)(=O)C1CN1C | CC#CS(=O)(=O)C1CN1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 159.21 | 38.7878 | -0.3465 | 3 | 0 | 19 | 37.15 |
CS(=O)(=O)C1CC(=O)NN1 | CS(=O)(=O)C1CC(=O)NN1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CCNN1 | 164.186 | 34.5272 | -1.6184 | 4 | 2 | 18 | 75.27 |
C(C1CCO1)C1=CC=CS1 | c1csc(CC2CCO2)c1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2CCO2)c1 | 154.234 | 42.38 | 2.0795 | 2 | 0 | 20 | 9.23 |
CNS(=O)(=O)CCNN=C | C=NNCCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 165.218 | 40.3982 | -1.2592 | 4 | 2 | 21 | 70.56 | |
CC(=C)OC1=NSC(O)=C1 | C=C(C)Oc1cc(O)sn1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.194 | 39.2208 | 1.7611 | 4 | 1 | 17 | 42.35 |
CC1=NC(COC=O)=CS1 | Cc1nc(COC=O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.194 | 37.704 | 1.12452 | 4 | 0 | 17 | 39.19 |
CC=C(CCN)NC(N)=S | CC=C(CCN)NC(N)=S | true | CCCC(CC)CC(C)C | 159.258 | 47.3495 | 0.0722 | 2 | 3 | 23 | 64.07 | |
CCNC1=CC=C(S1)C#N | CCNc1ccc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.222 | 43.1977 | 2.05158 | 3 | 1 | 18 | 35.82 |
NCC1=CC=C(S1)C=NO | NCc1ccc(C=NO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 41.5909 | 1.0149 | 4 | 2 | 18 | 58.61 |
CC(=CC1=CSN=C1)C#N | CC(C#N)=Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
NC1=C(N=CS1)C(=O)C=C | C=CC(=O)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 154.194 | 41.0539 | 1.094 | 4 | 1 | 16 | 55.98 |
CC1CCN2C(=N)SC=C12 | CC1CCn2c1csc2=N | false | CC1CCC2C(C)CCC12 | N=c1scc2n1CCC2 | 154.238 | 41.1957 | 1.53627 | 3 | 1 | 20 | 28.78 |
NN(C=N)C1=C(O)C=CS1 | N=CN(N)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 41.4339 | 0.74087 | 4 | 3 | 17 | 73.34 |
CC1=NN=NC(C#N)=C1Cl | Cc1nnnc(C#N)c1Cl | false | CCC1CCCC(C)C1C | c1cnnnc1 | 154.56 | 34.289 | 0.7051 | 4 | 0 | 13 | 62.46 |
CC(C)(O)C1=CSC(=O)N1 | CC(C)(O)c1csc(=O)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]ccs1 | 159.21 | 40.1845 | 0.6638 | 3 | 2 | 19 | 53.09 |
CS(=O)(=O)C12COCC1N2 | CS(=O)(=O)C12COCC1N2 | true | CC(C)(C)C12CCCC1C2 | C1OCC2NC12 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 65.31 |
CCOC1OCCS1(=O)=O | CCOC1OCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
O=S1(=O)NCC1(C#C)C#N | C#CC1(C#N)CNS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 156.166 | 34.0995 | -1.18502 | 3 | 1 | 14 | 69.96 |
CC(CO)C=CNC(N)=S | CC(C=CNC(N)=S)CO | false | CCC(C)CCCC(C)C | 160.242 | 45.3109 | -0.0383 | 2 | 3 | 22 | 58.28 | |
CC1=C(N)C2=C(O1)SC=N2 | Cc1oc2scnc2c1N | false | CC1CC2CCCC2C1C | c1cc2ncsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CCS(=O)(=O)OC=NN=C | C=NN=COS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 164.186 | 38.5868 | -0.0034 | 5 | 0 | 18 | 68.09 | |
CC1=NSN=C1C1CCO1 | Cc1nsnc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1nsnc1C1CCO1 | 156.21 | 37.956 | 1.30792 | 4 | 0 | 18 | 35.01 |
CNCC1=CSC(C)=C1O | CNCc1csc(C)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 43.4845 | 1.48152 | 3 | 2 | 21 | 32.26 |
COC(C)=CC1=NSC=N1 | COC(C)=Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
C=C1NC(=S)NNC2CC12 | C=C1NC(=S)NNC2CC12 | true | CC1CCC2CC2C(C)C1 | C=C1NC(=S)NNC2CC12 | 155.226 | 43.0401 | -0.1291 | 2 | 3 | 19 | 36.09 |
CC1=C(Cl)C(CC#C)=NO1 | C#CCc1noc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 155.584 | 38.787 | 1.81212 | 2 | 0 | 16 | 26.03 |
CC1NC(=S)NCC2NC12 | CC1NC(=S)NCC2NC12 | true | CC1CCC2CC2C(C)C1 | S=C1NCC2NC2CN1 | 157.242 | 43.9101 | -0.807 | 2 | 3 | 21 | 46 |
OCC1C(O)C2=CSC=C12 | OCC1c2cscc2C1O | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 156.206 | 39.1056 | 0.871 | 3 | 2 | 18 | 40.46 |
C1C2NC2CC2=CSC=C12 | c1scc2c1CC1NC1C2 | false | C1CC2CC3CC3CC2C1 | c1scc2c1CC1NC1C2 | 151.234 | 42.4387 | 1.1871 | 2 | 1 | 19 | 21.94 |
O=CS(=O)(=O)CN1CCC1 | O=CS(=O)(=O)CN1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 163.198 | 36.7273 | -0.7454 | 4 | 0 | 19 | 54.45 |
CN(C)CC1=C(O)SC=C1 | CN(C)Cc1ccsc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.238 | 43.3748 | 1.5153 | 3 | 1 | 21 | 23.47 |
CC1=C(N)C(=N)N(S1)C=C | C=Cn1sc(C)c(N)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 155.226 | 43.7001 | 1.02019 | 4 | 2 | 19 | 54.8 |
OC1CC(CS1(=O)=O)C#N | N#CC1CC(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 161.182 | 33.5136 | -0.73692 | 4 | 1 | 17 | 78.16 |
CC(=C)C1=CC(C=C)=CS1 | C=Cc1csc(C(=C)C)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 150.246 | 49.118 | 3.4242 | 1 | 0 | 20 | 0 |
CCN(O)S(=O)(=O)C(C)C | CCN(O)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 167.23 | 38.2223 | 0.4357 | 3 | 1 | 23 | 57.61 | |
CC(=C)CS(=O)(=O)NC=O | C=C(C)CS(=O)(=O)NC=O | false | CCCC(C)(C)CC(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
C=CC(=O)C1=CSC(=N)N1 | C=CC(=O)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 154.194 | 39.0519 | 0.92437 | 3 | 2 | 16 | 56.71 |
O=C1C=CS(=O)(=O)C11CN1 | O=C1C=CS(=O)(=O)C12CN2 | false | CC1CCC(C)(C)C12CC2 | O=C1C=CS(=O)(=O)C12CN2 | 159.166 | 33.8005 | -1.2029 | 4 | 1 | 15 | 73.15 |
NCCC1=C(Cl)C(N)=CS1 | NCCc1scc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.672 | 46.4998 | 1.4849 | 3 | 2 | 19 | 52.04 |
CC(CS(C)(=O)=O)=NN=C | C=NN=C(C)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 42.3688 | 0.1075 | 4 | 0 | 20 | 58.86 | |
CN1NCCC=CNC1=S | CN1NCCC=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
OCC1CCCS(=O)(=O)C1 | O=S1(=O)CCCC(CO)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCC1 | 164.226 | 38.4636 | -0.1965 | 3 | 1 | 22 | 54.37 |
O=S1(=O)CC2C=CC=C2N1 | O=S1(=O)CC2C=CC=C2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2C=CC=C2N1 | 157.194 | 37.6355 | -0.0107 | 2 | 1 | 17 | 46.17 |
S=C1NCC2(CCNC2)N1 | S=C1NCC2(CCNC2)N1 | true | CC1CCC2(CCCC2)C1 | S=C1NCC2(CCNC2)N1 | 157.242 | 43.9541 | -0.8038 | 2 | 3 | 21 | 36.09 |
CC12OC1S(=O)(=O)CC2=O | CC12OC1S(=O)(=O)CC2=O | true | CC1CC(C)(C)C2CC12C | O=C1CS(=O)(=O)C2OC12 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 63.74 |
CS(=O)(=O)C1(O)CCC1=O | CS(=O)(=O)C1(O)CCC1=O | true | CC1CCC1(C)C(C)(C)C | O=C1CCC1 | 164.182 | 34.0346 | -0.9175 | 4 | 1 | 18 | 71.44 |
ON1C=C(CS1(=O)=O)C=C | C=CC1=CN(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
OC1=CC(=N)C=C(Cl)C=N1 | N=c1cc(Cl)cnc(O)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccncc1 | 156.572 | 36.7665 | 0.92007 | 3 | 2 | 15 | 56.97 |
OCC(=NO)C1=CC=CS1 | OCC(=NO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 157.194 | 39.7283 | 0.9187 | 4 | 2 | 17 | 52.82 |
CC1(CC1)C1=CN=C(N)S1 | CC1(c2cnc(N)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | c1ncc(C2CC2)s1 | 154.238 | 43.1124 | 1.7768 | 3 | 1 | 20 | 38.91 |
NCC1CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC1CN | false | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.6069 | -0.992 | 3 | 2 | 20 | 72.19 |
CCN(C=N)C1=CSN=C1 | CCN(C=N)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
CC1=CSC2=C1NSC2=O | Cc1csc2c(=O)s[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2ccsc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CCCN1C(=O)SC=C1O | CCCn1c(O)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 159.21 | 40.5348 | 1.0254 | 4 | 1 | 19 | 42.23 |
O=S1(=O)C=CC2(NC12)C#C | C#CC12C=CS(=O)(=O)C1N2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)C=CC2NC21 | 155.178 | 36.5475 | -0.7702 | 3 | 1 | 15 | 56.08 |
CC1=NC2=C(S1)C(=C)OC2 | C=C1OCc2nc(C)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1OCc2ncsc21 | 153.206 | 40.674 | 1.95242 | 3 | 0 | 17 | 22.12 |
NC1(CC1S(N)(=O)=O)C=C | C=CC1(N)CC1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 162.214 | 38.6276 | -1.0693 | 3 | 2 | 20 | 86.18 |
CNC(=S)NCCCCO | CNC(=S)NCCCCO | true | CCCCCCC(C)CC | 162.258 | 45.9802 | -0.1472 | 2 | 3 | 24 | 44.29 | |
CC1=CCOCCS1(=O)=O | CC1=CCOCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCOCC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
NN=C1C=CC(Cl)=CN1O | NN=c1ccc(Cl)cn1O | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 159.576 | 36.3769 | 0.1532 | 4 | 2 | 16 | 63.54 |
COC1=C2CC(O)C2=CS1 | COc1scc2c1CC2O | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 156.206 | 39.5348 | 1.3462 | 3 | 1 | 18 | 29.46 |
CN(C)C(=S)N(C)NC=O | CN(C)C(=S)N(C)NC=O | true | CCCC(C)C(C)C(C)C | 161.23 | 43.2477 | -0.5743 | 2 | 1 | 21 | 35.58 | |
CNC(=O)C1=CN=C(C)S1 | CNC(=O)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
CCCNC1=NN=C(C)S1 | CCCNc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.242 | 43.4267 | 1.66842 | 4 | 1 | 21 | 37.81 |
CC=C1CCS(=O)(=O)OC1 | CC=C1CCS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | C=C1CCS(=O)(=O)OC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
C=C1C=CNS(=O)(=O)C1=O | C=C1C=CNS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | C=C1C=CNS(=O)(=O)C1=O | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
CC=CON1SN=CC1=N | CC=COn1sncc1=N | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 157.198 | 37.3527 | 0.38627 | 5 | 1 | 17 | 50.9 |
NC(CS(N)(=O)=O)=CC=O | NC(=CC=O)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.186 | 36.3086 | -1.6836 | 4 | 2 | 18 | 103.25 | |
CC1=C(N)SC=C1OC=C | C=COc1csc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 44.2934 | 2.16102 | 3 | 1 | 19 | 35.25 |
ClC1=COC2=C1C(=C)C=N2 | C=C1C=Nc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2occc21 | 153.568 | 40.904 | 2.6621 | 2 | 0 | 14 | 25.5 |
CCC(OC)C1=NSN=C1 | CCC(OC)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 158.226 | 39.95 | 1.6356 | 4 | 0 | 20 | 35.01 |
O=CC1=NSC2=C1NCC2 | O=Cc1nsc2c1NCC2 | false | CCC1CCC2CCCC12 | c1nsc2c1NCC2 | 154.194 | 39.6952 | 0.9236 | 4 | 1 | 16 | 41.99 |
CC1=C(Cl)C(CN)=C(N)S1 | Cc1sc(N)c(CN)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 176.672 | 46.3698 | 1.75082 | 3 | 2 | 19 | 52.04 |
N1C=CN=C1C1=CC=NS1 | c1cc(-c2ncc[nH]2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ncc[nH]2)sn1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CS(=O)(=O)OCCCC#N | CS(=O)(=O)OCCCC#N | true | CCCCCCC(C)(C)C | 163.198 | 35.6428 | 0.26638 | 4 | 0 | 19 | 67.16 | |
COC1C=CS(=O)(=O)C1=O | COC1C=CS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CC=CS1(=O)=O | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
NN(C=N)S(=O)(=O)CC=C | C=CCS(=O)(=O)N(N)C=N | false | CCCC(C)(C)C(C)CC | 163.202 | 38.7939 | -0.71503 | 4 | 2 | 19 | 87.25 | |
CC1(NC=CS1(=O)=O)C#N | CC1(C#N)NC=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=CNC1 | 158.182 | 35.2135 | -0.28462 | 4 | 1 | 16 | 69.96 |
NC1CC2=CSC=C2C1=C | C=C1c2cscc2CC1N | false | CC1CC2CCCC2C1C | C=C1CCc2cscc21 | 151.234 | 45.0324 | 1.6447 | 2 | 1 | 19 | 26.02 |
NC(=S)N1CC(=O)CC=C1 | NC(=S)N1C=CCC(=O)C1 | false | CC1CCCC(C(C)C)C1 | O=C1CC=CNC1 | 156.21 | 42.2554 | 0.0185 | 2 | 1 | 18 | 46.33 |
CC(C=O)N1C=CSC1=O | CC(C=O)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 157.194 | 39.354 | 0.6697 | 4 | 0 | 17 | 39.07 |
CCC(O)C=CS(N)(=O)=O | CCC(O)C=CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.214 | 38.545 | -0.4405 | 3 | 2 | 21 | 80.39 | |
C=NN1C2CC2OS1(=O)=O | C=NN1C2CC2OS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)NC2CC2O1 | 162.17 | 33.5858 | -0.6801 | 4 | 0 | 16 | 58.97 |
CC1=CC=CN(O)C(=S)N1 | CC1=CC=CN(O)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CC=CN1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
O=S1(=O)NC2CC3OC2C13 | O=S1(=O)NC2CC3OC2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)NC2CC3OC2C31 | 161.182 | 32.9095 | -1.1723 | 3 | 1 | 17 | 55.4 |
O=S1(=O)CCN2CC(C2)C1 | O=S1(=O)CCN2CC(C2)C1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CCN2CC(C2)C1 | 161.226 | 38.5838 | -0.6534 | 3 | 0 | 21 | 37.38 |
CC1=CC(C)=C(O)C(Cl)=C1 | Cc1cc(C)c(O)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 156.612 | 42.5908 | 2.66244 | 1 | 1 | 19 | 20.23 |
O=C1NCC2=C(O1)SC=C2 | O=C1NCc2ccsc2O1 | false | CC1CCC2CCCC2C1 | O=C1NCc2ccsc2O1 | 155.178 | 37.1827 | 1.3501 | 3 | 1 | 15 | 38.33 |
OCC1=CCC2=NSC=C12 | OCC1=CCc2nscc21 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 153.206 | 40.8808 | 1.0749 | 3 | 1 | 17 | 33.12 |
CC(=N)NOC1=CC=CS1 | CC(=N)NOc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.21 | 41.4834 | 1.62867 | 3 | 2 | 18 | 45.11 |
C=CC#CCC1=NC=CS1 | C=CC#CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 43.791 | 1.875 | 2 | 0 | 17 | 12.89 |
CC1=CCNC=CS1(=O)=O | CC1=CCNC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCNC=C1 | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
C=CCS(=O)(=O)CNC=N | C=CCS(=O)(=O)CNC=N | true | CCCCC(C)(C)CCC | 162.214 | 40.7702 | -0.25863 | 3 | 2 | 20 | 70.02 | |
CC1CC2=NSN=C2NO1 | CC1Cc2nsnc2NO1 | false | CC1CCC2CCCC2C1 | C1Cc2nsnc2NO1 | 157.198 | 37.7827 | 0.8262 | 5 | 1 | 17 | 47.04 |
N#CCC1NC2=NSC=C12 | N#CCC1Nc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 151.194 | 38.7077 | 1.52338 | 4 | 1 | 15 | 48.71 |
CC1=NN=CC(C#N)=C1Cl | Cc1nncc(C#N)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 153.572 | 36.494 | 1.3101 | 3 | 0 | 14 | 49.57 |
CCC1NNC(=S)NC=C1 | CCC1C=CNC(=S)NN1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCNN1 | 157.242 | 45.2241 | 0.261 | 2 | 3 | 21 | 36.09 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.