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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1C=C(C)NC=C1Cl | CN=c1cc(C)[nH]cc1Cl | false | CCC1CC(C)CCC1C | N=c1cc[nH]cc1 | 156.616 | 42.0267 | 1.50702 | 1 | 1 | 19 | 28.15 |
CN=CN1SC(O)=CC1=N | CN=Cn1sc(O)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.198 | 39.6425 | 0.24087 | 5 | 2 | 17 | 61.37 |
CC1(C)CN=C2SN=CN12 | CC1(C)CN=C2SN=CN21 | false | CC1(C)CCC2CCCC21 | C1=NSC2=NCCN12 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
NCC1=C(CCO)SC=C1 | NCc1ccsc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.0002 | 0.7416 | 3 | 2 | 21 | 46.25 |
CCC1=CC(Cl)=C(C)N1O | CCc1cc(Cl)c(C)n1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 40.7415 | 2.24962 | 2 | 1 | 20 | 25.16 |
OS(=O)(=O)C=CCCC#C | C#CCCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 | |
CC1CN=C(NO)S1(=O)=O | CC1CN=C(NO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=NCC1 | 164.186 | 35.606 | -0.8619 | 5 | 2 | 18 | 78.76 |
CN1CC(C=O)=NNC1=S | CN1CC(C=O)=NNC1=S | true | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
CC1=CN(C=C1C)C(N)=S | Cc1cn(C(N)=S)cc1C | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 154.238 | 46.0894 | 1.19664 | 2 | 1 | 20 | 30.95 |
ClC1=C2CNC=NN2C=C1 | Clc1ccn2c1CNC=N2 | false | CC1CCC2CCCCC12 | C1=Nn2cccc2CN1 | 155.588 | 40.1717 | 1.0361 | 3 | 1 | 16 | 29.32 |
CC(=C)C(C=C)S(O)(=O)=O | C=CC(C(=C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 162.21 | 40.3476 | 1.0049 | 2 | 1 | 20 | 54.37 | |
COCS(=O)(=O)C#CC#N | COCS(=O)(=O)C#CC#N | true | CCCCC(C)(C)CCC | 159.166 | 34.1848 | -0.51042 | 4 | 0 | 15 | 67.16 | |
CC(C)C(=C)C1=NSC=N1 | C=C(c1ncsn1)C(C)C | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 154.238 | 43.781 | 2.2073 | 3 | 0 | 20 | 25.78 |
CCNN=C1NC(C)=CS1 | CCNN=c1[nH]c(C)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 42.6464 | 0.80982 | 3 | 2 | 21 | 40.18 |
CC=C(C#C)S(=O)(=O)NN | C#CC(=CC)S(=O)(=O)NN | false | CCC(CC)C(C)(C)CC | 160.198 | 38.8329 | -0.6835 | 3 | 2 | 18 | 72.19 | |
CN1CC(=C)N=CNC1=S | C=C1CN(C)C(=S)NC=N1 | false | CC1CCCC(C)C(C)C1 | C=C1CNC(=S)NC=N1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
O=S1(=O)CC2CCOC2=C1 | O=S1(=O)C=C2OCCC2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2OCCC2C1 | 160.194 | 35.9288 | 0.2927 | 3 | 0 | 18 | 43.37 |
CN(NC1CC1O)C(N)=S | CN(NC1CC1O)C(N)=S | true | CC(C)C(C)CC1CC1C | C1CC1 | 161.23 | 42.0959 | -1.2004 | 3 | 3 | 21 | 61.52 |
CC(C)C(=C)C1=NSN=C1 | C=C(c1cnsn1)C(C)C | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 154.238 | 43.781 | 2.2073 | 3 | 0 | 20 | 25.78 |
CC(C)(C#C)C1=CSC=N1 | C#CC(C)(C)c1cscn1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 151.234 | 43.973 | 2.0539 | 2 | 0 | 19 | 12.89 |
CC(C)(C)NS(=O)(=O)C=C | C=CS(=O)(=O)NC(C)(C)C | false | CCC(C)(C)CC(C)(C)C | 163.242 | 42.0055 | 0.8478 | 2 | 1 | 23 | 46.17 | |
CCC1=C(SC(=O)N1)C#C | C#Cc1sc(=O)[nH]c1CC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 153.206 | 42.2527 | 0.9801 | 2 | 1 | 17 | 32.86 |
COCS(=O)(=O)CN(C)C | COCS(=O)(=O)CN(C)C | true | CCCC(C)(C)CC(C)C | 167.23 | 39.3498 | -0.4758 | 4 | 0 | 23 | 46.61 | |
C1COC(C1)C1=CN=NS1 | c1nnsc1C1CCCO1 | false | C1CCC(C2CCCC2)C1 | c1nnsc1C1CCCO1 | 156.21 | 37.836 | 1.3896 | 4 | 0 | 18 | 35.01 |
CC=C1COC2=C1N=CS2 | CC=C1COc2scnc21 | false | CCC1CCC2CCCC12 | C=C1COc2scnc21 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
O=CS(=O)(=O)C1C=NN=C1 | O=CS(=O)(=O)C1C=NN=C1 | true | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 160.154 | 36.4423 | -0.9698 | 5 | 0 | 14 | 75.93 |
CC1=CCC2=C1SC=C2Cl | CC1=CCc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | C1=Cc2sccc2C1 | 170.664 | 46.684 | 3.3609 | 1 | 0 | 17 | 0 |
O=S1(=O)CCC1C#CC#C | C#CC#CC1CCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 154.19 | 38.8008 | -0.1899 | 2 | 0 | 16 | 34.14 |
CC1CN(C=N)C(=S)N1C | CC1CN(C=N)C(=S)N1C | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 157.242 | 45.3127 | 0.51427 | 2 | 1 | 21 | 30.33 |
CCCCOS(=O)(=O)NC | CCCCOS(=O)(=O)NC | true | CCCCCC(C)(C)CC | 167.23 | 38.8395 | 0.2673 | 3 | 1 | 23 | 55.4 | |
ClC1=C2COC(C=C2)=C1Cl | Clc1c2ccc(c1Cl)OC2 | false | CC1C2CCC(CC2)C1C | c1cc2ccc1CO2 | 175.014 | 40.794 | 2.8858 | 1 | 0 | 14 | 9.23 |
CC1=C(NC=C1Cl)C1CC1 | Cc1c(Cl)c[nH]c1C1CC1 | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CC2)c1 | 155.628 | 42.5147 | 2.85392 | 0 | 1 | 20 | 15.79 |
ClC1=CNC2=C1OCCN2 | Clc1c[nH]c2c1OCCN2 | false | CC1CCC2CCCCC12 | c1cc2c([nH]1)NCCO2 | 158.588 | 39.7874 | 1.4724 | 2 | 2 | 17 | 37.05 |
NCCC1=C(SC=N1)C=C | C=Cc1scnc1CCN | false | CCCC1CCCC1CC | c1cscn1 | 154.238 | 44.9634 | 1.2873 | 3 | 1 | 20 | 38.91 |
CN1CCN2CC2S1(=O)=O | CN1CCN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NCCN2CC21 | 162.214 | 36.9108 | -1.0967 | 3 | 0 | 20 | 40.39 |
NCC1CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CC1CN | false | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)O1 | 163.198 | 36.5562 | -0.565 | 4 | 1 | 19 | 69.39 |
O=S1(=O)CCNCCOC1 | O=S1(=O)CCNCCOC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCNCCOC1 | 165.214 | 37.4755 | -1.0215 | 4 | 1 | 21 | 55.4 |
CC(N)CC1CS(=O)(=O)O1 | CC(N)CC1CS(=O)(=O)O1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CN(CC1CCC1)C(N)=S | CN(CC1CCC1)C(N)=S | true | CC(C)C(C)CC1CCC1 | C1CCC1 | 158.27 | 46.7564 | 0.9619 | 1 | 1 | 24 | 29.26 |
CN=C1C=NSN1CC=C | C=CCn1sncc1=NC | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 155.226 | 41.788 | 0.6611 | 4 | 0 | 19 | 30.18 |
CN(C=N)C1=C(C)SC=N1 | Cc1scnc1N(C)C=N | false | CCC(C)C1CCCC1C | c1cscn1 | 155.226 | 44.0377 | 1.49479 | 3 | 1 | 19 | 39.98 |
CCC1=C(Cl)C(=CO1)C#N | CCc1occ(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 155.584 | 37.811 | 2.36708 | 2 | 0 | 16 | 36.93 |
CC=C1NC(=S)NC1=CC | CC=c1[nH]c(=S)[nH]c1=CC | false | CCC1CC(C)CC1CC | C=c1[nH]c(=S)[nH]c1=C | 154.238 | 45.5054 | 0.67309 | 1 | 2 | 20 | 31.58 |
CCC1=C(Cl)C=CN1C=N | CCc1c(Cl)ccn1C=N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 156.616 | 43.0017 | 2.15907 | 2 | 1 | 19 | 28.78 |
CNN1N=CC2=CSC=C12 | CNn1ncc2cscc21 | false | CCC1CCC2CCCC12 | c1n[nH]c2cscc12 | 153.21 | 42.8947 | 1.2711 | 4 | 1 | 17 | 29.85 |
NCC1=CC2=CSN=C2C1 | NCC1=Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2csnc2C1 | 152.222 | 42.8494 | 1.0413 | 3 | 1 | 18 | 38.91 |
CC1OC=CC2=C1SN=C2 | CC1OC=Cc2cnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2cnsc2CO1 | 153.206 | 40.648 | 2.205 | 3 | 0 | 17 | 22.12 |
OC1=CN(CC=O)C=C1Cl | O=CCn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.572 | 37.1708 | 1.046 | 3 | 1 | 16 | 42.23 |
NS(=O)(=O)C1C2CC1C=C2 | NS(=O)(=O)C1C2C=CC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1=CC2CC1C2 | 159.21 | 37.6322 | -0.1506 | 2 | 1 | 19 | 60.16 |
CC(C)=CCN(O)C(N)=S | CC(C)=CCN(O)C(N)=S | true | CC(C)CCC(C)C(C)C | 160.242 | 44.7089 | 0.8874 | 2 | 2 | 22 | 49.49 | |
CC1=NC=C(CCCO)S1 | Cc1ncc(CCCO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.238 | 42.2578 | 1.37642 | 3 | 1 | 21 | 33.12 |
OC1=CC2=NCC=NN2S1 | OC1=CC2=NCC=NN2S1 | true | CC1CC2CCCCC2C1 | C1=CC2=NCC=NN2S1 | 155.182 | 40.9358 | 0.7475 | 5 | 1 | 15 | 48.19 |
CC(C1CCN1)S(N)(=O)=O | CC(C1CCN1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
COC=CC1=CC(=N)SN1 | COC=Cc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 156.21 | 40.5674 | 1.17277 | 3 | 2 | 18 | 48.87 |
C=CNS(=O)(=O)C1CCN1 | C=CNS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CCC(=C)N1C=CSC1=N | C=C(CC)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 154.238 | 43.7847 | 1.90977 | 3 | 1 | 20 | 28.78 |
CC=C(C#CC)S(C)(=O)=O | CC#CC(=CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
C=CCNS(=O)(=O)C1CO1 | C=CCNS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 58.7 |
CS(=O)(=O)CC=CC(N)=O | CS(=O)(=O)CC=CC(N)=O | true | CC(C)CCCC(C)(C)C | 163.198 | 38.0452 | -0.9275 | 3 | 1 | 19 | 77.23 | |
CN(C)C1=C(N)C(Cl)=CS1 | CN(C)c1scc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 176.672 | 48.0684 | 2.0497 | 3 | 1 | 19 | 29.26 |
COC(C=C)=CS(N)(=O)=O | C=CC(=CS(N)(=O)=O)OC | false | CCC(CC)CC(C)(C)C | 163.198 | 38.3962 | -0.0513 | 3 | 1 | 19 | 69.39 | |
CC1C2C1(N)COS2(=O)=O | CC1C2C1(N)COS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)OCC2CC21 | 163.198 | 34.7422 | -0.9378 | 4 | 1 | 19 | 69.39 |
O=S1(=O)CC2CNCC2N1 | O=S1(=O)CC2CNCC2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CNCC2N1 | 162.214 | 37.0702 | -1.4926 | 3 | 2 | 20 | 58.2 |
COC1CC1C1=NSN=N1 | COC1CC1c1nnsn1 | false | CCC1CC1C1CCCC1 | C1CC1c1nnsn1 | 157.198 | 35.859 | 0.4354 | 5 | 0 | 17 | 47.9 |
CC(N)=C(C#N)S(C)(=O)=O | CC(N)=C(C#N)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 160.198 | 37.3442 | -0.25522 | 4 | 1 | 18 | 83.95 | |
C=COS(=O)(=O)OCC#C | C#CCOS(=O)(=O)OC=C | false | CCCCC(C)(C)CCC | 162.166 | 34.9868 | 0.0411 | 4 | 0 | 16 | 52.6 | |
CC(N)C1=C(Cl)C=CN1O | CC(N)c1c(Cl)ccn1O | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 39.2289 | 1.3985 | 3 | 2 | 19 | 51.18 |
C1CC11NCC2=NSN=C12 | C1NC2(CC2)c2nsnc21 | false | C1CC2CCC3(CC3)C2C1 | C1NC2(CC2)c2nsnc21 | 153.21 | 37.6607 | 0.6304 | 4 | 1 | 17 | 37.81 |
CCN1C(N)=CC(Cl)=C1N | CCn1c(N)cc(Cl)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 43.9408 | 1.3258 | 3 | 2 | 20 | 56.97 |
CC1=NC2=C(N=NS2)C1=C | C=C1C(C)=Nc2snnc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2snnc21 | 151.194 | 41.712 | 1.6573 | 4 | 0 | 15 | 38.14 |
CS(=O)(=O)C=C1NCCN1 | CS(=O)(=O)C=C1NCCN1 | true | CC(C)(C)CC1CCCC1 | C=C1NCCN1 | 162.214 | 38.9322 | -0.9773 | 4 | 2 | 20 | 58.2 |
CC1=C2C=CN(N)C2=CS1 | Cc1scc2c1ccn2N | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 152.222 | 44.7024 | 1.72502 | 3 | 1 | 18 | 30.95 |
CC1CC1C1=CSC(N)=C1 | CC1CC1c1csc(N)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)cs1 | 153.25 | 45.2534 | 2.4537 | 2 | 1 | 21 | 26.02 |
CNC1=C(C)C(O)=C(C)S1 | CNc1sc(C)c(O)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.238 | 45.0045 | 2.11224 | 3 | 2 | 21 | 32.26 |
CCN1C=C2C=NSC2=N1 | CCn1cc2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1nsc2n[nH]cc12 | 153.21 | 41.079 | 1.5127 | 4 | 0 | 17 | 30.71 |
CNC(=S)N1CC1(C)C#N | CNC(=S)N1CC1(C)C#N | true | CCC(C)C1CC1(C)CC | C1CN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 38.83 |
C1CON=C2C=CSN2N1 | C1=CC2=NOCCNN2S1 | false | C1CCC2CCCC2CC1 | C1=CC2=NOCCNN2S1 | 157.198 | 39.9597 | 0.3122 | 5 | 1 | 17 | 36.86 |
CC1=C(N)SC(C#C)=C1C | C#Cc1sc(N)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 151.234 | 46.1404 | 1.92844 | 2 | 1 | 19 | 26.02 |
CN1OC2CCC2NC1=S | CN1OC2CCC2NC1=S | true | CC1CC2CCC2CC1C | S=C1NOC2CCC2N1 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.5 |
CC1=CSC(=NN)N1C=O | Cc1csc(=NN)n1C=O | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 157.198 | 38.9449 | -0.32928 | 5 | 1 | 17 | 60.38 |
CC(C)CC1=CC=C(C)S1 | Cc1ccc(CC(C)C)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.278 | 47.598 | 3.25502 | 1 | 0 | 24 | 0 |
CC1(COC1)C1=CSN=C1 | CC1(c2cnsc2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1COC1 | 155.222 | 40.285 | 1.431 | 3 | 0 | 19 | 22.12 |
CC12CC1N(N=C)C(=S)N2 | C=NN1C(=S)NC2(C)CC12 | false | CCC1C(C)CC2(C)CC12 | S=C1NC2CC2N1 | 155.226 | 43.9317 | 0.3231 | 2 | 1 | 19 | 27.63 |
CN(N)C(=S)NOCC=C | C=CCONC(=S)N(C)N | false | CCCCCC(C)C(C)C | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
CNN=CS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C=NNC | false | CCCCC(C)(C)C(C)C | 162.214 | 41.2855 | 0.0975 | 4 | 1 | 20 | 58.53 | |
COC(C)(C)CS(C)(=O)=O | COC(C)(C)CS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 166.242 | 40.7988 | 0.456 | 3 | 0 | 24 | 43.37 | |
CC(C)NC(=O)S(C)(=O)=O | CC(C)NC(=O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.214 | 38.5115 | 0.149 | 3 | 1 | 21 | 63.24 | |
NC1=CC=C(Cl)C=C1C#C | C#Cc1cc(Cl)ccc1N | false | CCC1CC(C)CCC1C | c1ccccc1 | 151.596 | 43.7994 | 1.9035 | 1 | 1 | 16 | 26.02 |
CC1CC(C)C2=NSC=C12 | CC1CC(C)c2nscc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1CCC2 | 153.25 | 43.561 | 2.7538 | 2 | 0 | 21 | 12.89 |
C1CN2SC=CC2=NC=N1 | C1=CC2=NC=NCCN2S1 | false | C1CCC2CCCC2CC1 | C1=CC2=NC=NCCN2S1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CC12CC1CCS(=O)(=O)O2 | CC12CC1CCS(=O)(=O)O2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CCC2CC2O1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CC(NC(N)=S)=CCCN | CC(=CCCN)NC(N)=S | false | CCCCC(C)CC(C)C | 159.258 | 47.3495 | 0.0722 | 2 | 3 | 23 | 64.07 | |
C=COC1=C(SN=N1)C=C | C=COc1nnsc1C=C | false | CCCC1CCCC1CC | c1csnn1 | 154.194 | 40.825 | 1.7034 | 4 | 0 | 16 | 35.01 |
O=CC1=NSC=C1N1CC1 | O=Cc1nscc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1N1CC1 | 154.194 | 39.7145 | 0.7756 | 4 | 0 | 16 | 32.97 |
CCC1=C(C)SN=C1CO | CCc1c(CO)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.238 | 42.1518 | 1.50622 | 3 | 1 | 21 | 33.12 |
O=C1CNS(=O)(=O)C11CC1 | O=C1CNS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=C1CNS(=O)(=O)C12CC2 | 161.182 | 33.8945 | -0.9789 | 3 | 1 | 17 | 63.24 |
COCCN(C=N)C(N)=S | COCCN(C=N)C(N)=S | true | CCCCC(CC)C(C)C | 161.23 | 44.1511 | -0.21453 | 3 | 2 | 21 | 62.34 | |
ClC1=C2CC(=O)CN2C=C1 | O=C1Cc2c(Cl)ccn2C1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cccn2C1 | 155.584 | 38.153 | 1.2667 | 2 | 0 | 16 | 22 |
NC1=CC2=C(S1)N=CC2=C | C=C1C=Nc2sc(N)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2sccc21 | 150.206 | 45.9174 | 2.0594 | 3 | 1 | 16 | 38.38 |
CC1CC=NNS(=O)(=O)C1 | CC1CC=NNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCC=NN1 | 162.214 | 39.1955 | -0.0686 | 3 | 1 | 20 | 58.53 |
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