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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(O)C=CC(Cl)=C1Cl | Cc1c(O)ccc(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 177.03 | 42.8638 | 3.00742 | 1 | 1 | 16 | 20.23 |
OCC1NC(C#C)S1(=O)=O | C#CC1NC(CO)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CNC1 | 161.182 | 35.5503 | -1.7179 | 4 | 2 | 17 | 66.4 |
NS(=O)(=O)C1=NC(=N)C=C1 | N=C1C=CC(S(N)(=O)=O)=N1 | false | CC1CCC(C(C)(C)C)C1 | N=C1C=CC=N1 | 159.17 | 37.4089 | -0.77953 | 3 | 2 | 15 | 96.37 |
ONS(=O)(=O)C#CC1CN1 | O=S(=O)(C#CC1CN1)NO | false | CCC(C)(C)CCC1CC1 | C1CN1 | 162.17 | 33.4087 | -1.7723 | 4 | 3 | 16 | 88.34 |
NC1=CN=C(S1)C1(O)CC1 | Nc1cnc(C2(O)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)n1 | 156.21 | 39.6572 | 0.7067 | 4 | 2 | 18 | 59.14 |
CC1NC1C1=CNC(=O)S1 | CC1NC1c1c[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]cc(C2CN2)s1 | 156.21 | 40.2784 | 0.4692 | 3 | 2 | 18 | 54.8 |
O=S1(=O)C2CN2C2CCC12 | O=S1(=O)C2CCC2N2CC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CCC2N2CC21 | 159.21 | 36.2238 | -0.4125 | 3 | 0 | 19 | 37.15 |
CC(C)(N)C1CS(=O)(=O)N1 | CC(C)(N)C1CS(=O)(=O)N1 | true | CC1(C)CC(C(C)(C)C)C1 | O=S1(=O)CCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CC(ON=C)C1=NC=NS1 | C=NOC(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.198 | 38.958 | 1.2313 | 5 | 0 | 17 | 47.37 |
CC1(CC1)N1SC(=O)C=N1 | CC1(n2ncc(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1cnn(C2CC2)s1 | 156.21 | 39.256 | 0.8138 | 4 | 0 | 18 | 34.89 |
CNC(C=O)C1=NN=CS1 | CNC(C=O)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 157.198 | 37.7737 | -0.0025 | 5 | 1 | 17 | 54.88 |
CC(=CNC=O)S(C)(=O)=O | CC(=CNC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CCNC(=N)C1=NSC=C1 | CCNC(=N)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.226 | 42.6194 | 1.07797 | 3 | 2 | 19 | 48.77 |
CN1C(=CCS1(=O)=O)C#C | C#CC1=CCS(=O)(=O)N1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.38 |
CNN=C1CCS(=O)(=O)N1 | CNN=C1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)N1 | 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
CCN(N)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)N(N)CC | false | CCC(C)C(C)(C)C(C)C | 164.23 | 40.3012 | 0.0454 | 3 | 1 | 22 | 63.4 | |
CCN1CCC(C)NC1=S | CCN1CCC(C)NC1=S | true | CCC1CCC(C)CC1C | S=C1NCCCN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
CC1C(O)S(=O)(=O)C1(C)C | CC1C(O)S(=O)(=O)C1(C)C | true | CC1C(C)C(C)(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.1696 | 0.1479 | 3 | 1 | 22 | 54.37 |
O=C1NCCS(=O)(=O)C=C1 | O=C1C=CS(=O)(=O)CCN1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CS(=O)(=O)CCN1 | 161.182 | 35.9365 | -0.9553 | 3 | 1 | 17 | 63.24 |
CCC1=C(CO)SC(=O)N1 | CCc1[nH]c(=O)sc1CO | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.21 | 40.2405 | 0.4911 | 3 | 2 | 19 | 53.09 |
CC1=CN=CC2=C1SC=N2 | Cc1cncc2ncsc12 | false | CC1CCCC2CCCC12 | c1cc2scnc2cn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
OCC(C#C)C1=NSC=N1 | C#CC(CO)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 154.194 | 38.5688 | 0.2472 | 4 | 1 | 16 | 46.01 |
C#CC1=COC2=C1SN=C2 | C#Cc1coc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
C1CN(C=N1)C1=NSC=C1 | C1=NCCN1c1ccsn1 | false | C1CCC(C2CCCC2)C1 | C1=NCCN1c1ccsn1 | 153.21 | 42.819 | 0.9914 | 4 | 0 | 17 | 28.49 |
CC1=CN=C(NO)S1(=O)=O | CC1=CN=C(NO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CN=C1 | 162.17 | 35.034 | -0.3891 | 5 | 2 | 16 | 78.76 |
NC1CN2N=CC(Cl)=C2C1 | NC1Cc2c(Cl)cnn2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2n(n1)CCC2 | 157.604 | 38.9164 | 0.4199 | 3 | 1 | 18 | 43.84 |
NNC(=S)N1OCCC1=C | C=C1CCON1C(=S)NN | false | CCC(C)C1CCCC1C | C=C1CCON1 | 159.214 | 41.4691 | -0.1144 | 3 | 2 | 19 | 50.52 |
CCC=CC1=C(Cl)C=CS1 | CCC=Cc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 172.68 | 48.654 | 3.8247 | 1 | 0 | 19 | 0 |
CC1=C(Cl)C=CC=NC1=N | Cc1c(Cl)cccnc1=N | false | CC1CCCCC(C)C1C | N=c1cccccn1 | 154.6 | 39.8387 | 1.52289 | 2 | 1 | 17 | 36.74 |
CN1SC(=O)C=C1NC=N | Cn1sc(=O)cc1NC=N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.198 | 41.9664 | 0.46577 | 4 | 2 | 17 | 57.88 |
CCC1CNCS(=O)(=O)O1 | CCC1CNCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCO1 | 165.214 | 36.9535 | -0.3279 | 4 | 1 | 21 | 55.4 |
ClC1=CNN(CC#N)C1=N | N#CCn1[nH]cc(Cl)c1=N | false | CCCC1CCC(C)C1C | N=c1cc[nH][nH]1 | 156.576 | 35.2604 | 0.47265 | 3 | 2 | 15 | 68.36 |
C=C1CCC=CS(=O)(=O)O1 | C=C1CCC=CS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | C=C1CCC=CS(=O)(=O)O1 | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CC(CN)=CC1=CN=CS1 | CC(=Cc1cncs1)CN | false | CCC(C)CC1CCCC1 | c1cscn1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
CC(O)C1=C(C=C)N=NS1 | C=Cc1nnsc1C(C)O | false | CCC1CCCC1C(C)C | c1csnn1 | 156.21 | 40.6338 | 1.2344 | 4 | 1 | 18 | 46.01 |
CN(C)C(=S)NN=CC=C | C=CC=NNC(=S)N(C)C | false | CCCCCC(C)C(C)C | 157.242 | 48.1097 | 0.5943 | 2 | 1 | 21 | 27.63 | |
CCC(=C(C)C)S(O)(=O)=O | CCC(=C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 164.226 | 40.2136 | 1.5781 | 2 | 1 | 22 | 54.37 | |
CC1CC(=NO1)S(C)(=O)=O | CC1CC(S(C)(=O)=O)=NO1 | false | CC1CCC(C(C)(C)C)C1 | C1=NOCC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
CC1=CCC2OS(=O)(=O)C12 | CC1=CCC2OS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)OC2CC=CC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
N=C1CCS(=O)(=O)NC=N1 | N=C1CCS(=O)(=O)NC=N1 | true | CC1CCCC(C)(C)CC1 | N=C1CCS(=O)(=O)NC=N1 | 161.186 | 37.7582 | -0.68493 | 3 | 2 | 17 | 82.38 |
CC1C2C=CC1(C)S2(=O)=O | CC1C2C=CC1(C)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2C=CC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
NCC1CCC2=C1SN=C2 | NCC1CCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 154.238 | 42.2304 | 1.1316 | 3 | 1 | 20 | 38.91 |
CC1COS(=O)(=O)N1N=C | C=NN1C(C)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)NCCO1 | 164.186 | 35.7218 | -0.4325 | 4 | 0 | 18 | 58.97 |
CN=C1NC2=C(NCC2)S1 | CN=c1[nH]c2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2c(s1)NCC2 | 155.226 | 42.3504 | 0.5747 | 3 | 2 | 19 | 40.18 |
ON1C=NCC2=C1SC=N2 | ON1C=NCc2ncsc21 | false | CC1CCCC2CCCC12 | C1=NCc2ncsc2N1 | 155.182 | 38.5755 | 0.8806 | 5 | 1 | 15 | 48.72 |
CC1(C)NNC(=O)S1(=O)=O | CC1(C)NNC(=O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1NNCS1(=O)=O | 164.186 | 34.6662 | -0.6349 | 4 | 2 | 18 | 75.27 |
COC=C(C)OS(C)(=O)=O | COC=C(C)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.198 | 36.6948 | 0.4703 | 4 | 0 | 20 | 52.6 | |
O=C1CCC2=C(N1)N=NS2 | O=C1CCc2snnc2N1 | false | CC1CCC2CCCC2C1 | O=C1CCc2snnc2N1 | 155.182 | 36.8597 | 0.4228 | 4 | 1 | 15 | 54.88 |
C1CC2NC1C1=NSN=C21 | C1CC2NC1c1nsnc12 | false | C1CC2C3CCC(C3)C2C1 | C1CC2NC1c1nsnc12 | 153.21 | 37.7607 | 1.0173 | 4 | 1 | 17 | 37.81 |
OC1=CC=C(S1)C1COC1 | Oc1ccc(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2COC2)c1 | 156.206 | 39.5438 | 1.5675 | 3 | 1 | 18 | 29.46 |
CC1C=CC2=CSC(C)=C12 | Cc1scc2c1C(C)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2cscc2C1 | 150.246 | 46.505 | 3.18682 | 1 | 0 | 20 | 0 |
O=C1CCN=C2SC=CN12 | O=C1CCN=C2SC=CN12 | true | CC1CCCC2CCCC12 | O=C1CCN=C2SC=CN12 | 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
NC(=N)C(=C)C1=CC=CS1 | C=C(C(=N)N)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 152.222 | 45.2671 | 1.69727 | 2 | 2 | 18 | 49.87 |
NN=CC#CC1=CSN=C1 | NN=CC#Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.194 | 41.6714 | 0.4391 | 4 | 1 | 15 | 51.27 |
CC1OC(C)=CNS1(=O)=O | CC1=CNS(=O)(=O)C(C)O1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)COC=CN1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
CC1=C(O)SC(OC=C)=N1 | C=COc1nc(C)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.194 | 39.3408 | 1.67942 | 4 | 1 | 17 | 42.35 |
CC1CC1N(C)S(C)(=O)=O | CC1CC1N(C)S(C)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 163.242 | 40.1758 | 0.2862 | 2 | 0 | 23 | 37.38 |
O=C1CC2C1C=CS2(=O)=O | O=C1CC2C1C=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2C1C=CS2(=O)=O | 158.178 | 34.9618 | -0.1139 | 3 | 0 | 16 | 51.21 |
O=CNC1=CC(=CS1)C#N | N#Cc1csc(NC=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.178 | 38.7207 | 1.18808 | 3 | 1 | 14 | 52.89 |
CN(C)S(=O)(=O)OCCN | CN(C)S(=O)(=O)OCCN | true | CCCCC(C)(C)C(C)C | 168.218 | 37.6132 | -1.2319 | 4 | 1 | 22 | 72.63 | |
ON=CCC1=CC(=N)SN1 | N=c1cc(CC=NO)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 157.198 | 38.5069 | 0.55817 | 4 | 3 | 17 | 72.23 |
CNC1=NC=CC(C)=C1Cl | CNc1nccc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
C=CN1C(=O)SC=C1C#C | C#Cc1csc(=O)n1C=C | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 151.19 | 42.901 | 0.9916 | 3 | 0 | 15 | 22 |
COC1=CSC2=C1SC=N2 | COc1csc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2sccc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
CN=CNCS(=O)(=O)C#C | C#CS(=O)(=O)CNC=NC | false | CCCCCC(C)(C)CC | 160.198 | 40.1715 | -0.8029 | 3 | 1 | 18 | 58.53 | |
CCC(N)C(N)S(N)(=O)=O | CCC(N)C(N)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 167.234 | 39.349 | -1.703 | 4 | 3 | 23 | 112.2 | |
CN(C(N)=O)S(=O)(=O)C=C | C=CS(=O)(=O)N(C)C(N)=O | false | CCC(C)(C)C(C)C(C)C | 164.186 | 36.4632 | -0.5298 | 3 | 1 | 18 | 80.47 | |
CC1NS(=O)(=O)NCC=C1 | CC1C=CCNS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)NCC=CCN1 | 162.214 | 38.6602 | -0.6313 | 2 | 2 | 20 | 58.2 |
CC(C)(C)N(O)S(C)(=O)=O | CC(C)(C)N(O)S(C)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 167.23 | 38.2223 | 0.4357 | 3 | 1 | 23 | 57.61 | |
O=S1(=O)CCNN=COC1 | O=S1(=O)CCNN=COC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCNN=COC1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
CCC1=CSC(CCO)=N1 | CCc1csc(CCO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.238 | 42.2818 | 1.2403 | 3 | 1 | 21 | 33.12 |
COC1=NC=C(S1)C(C)C | COc1ncc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.238 | 42.755 | 2.2751 | 3 | 0 | 21 | 22.12 |
NC(=S)N1C=CC=CC1=O | NC(=S)n1ccccc1=O | false | CC(C)C1CCCCC1C | O=c1cccc[nH]1 | 154.194 | 42.8854 | -0.06 | 3 | 1 | 16 | 48.02 |
CC1=CC=C(S1)C1(O)CC1 | Cc1ccc(C2(O)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)c1 | 154.234 | 42.1868 | 2.03792 | 2 | 1 | 20 | 20.23 |
ONC(=S)N1C2CC=CC12 | ONC(=S)N1C2C=CCC21 | false | CCC(C)C1C2CCCC21 | C1=CC2NC2C1 | 156.21 | 40.6922 | 0.2628 | 2 | 2 | 18 | 35.27 |
CCC1=CSC(=N1)C#CC | CC#Cc1nc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
N=C1CS(=O)(=O)C=CCN1 | N=C1CS(=O)(=O)C=CCN1 | true | CC1CCCCC(C)(C)C1 | N=C1CS(=O)(=O)C=CCN1 | 160.198 | 38.6562 | -0.50463 | 3 | 2 | 18 | 70.02 |
CC1OCC1C1=NSN=C1 | CC1OCC1c1cnsn1 | false | CC1CCC1C1CCCC1 | c1nsnc1C1COC1 | 156.21 | 38.064 | 1.0404 | 4 | 0 | 18 | 35.01 |
O=S1(=O)COC2(CNC2)C1 | O=S1(=O)COC2(CNC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)COC2(CNC2)C1 | 163.198 | 35.3395 | -1.2691 | 4 | 1 | 19 | 55.4 |
CC1NC(=S)NC(=O)C1=C | C=C1C(=O)NC(=S)NC1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CNC(=S)NC1=O | 156.21 | 42.4784 | -0.0646 | 2 | 2 | 18 | 41.13 |
CNC1=C(O)SC(OC)=C1 | CNc1cc(OC)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 159.21 | 42.0825 | 1.504 | 4 | 2 | 19 | 41.49 |
CC1(C)CN(O)S(=O)(=O)C1 | CC1(C)CN(O)S(=O)(=O)C1 | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.0603 | 0.0472 | 3 | 1 | 21 | 57.61 |
CNC(=S)N1CC=CC=C1 | CNC(=S)N1C=CC=CC1 | false | CCC(C)C1CCCCC1 | C1=CCNC=C1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
NC1=C(SC=C1O)[N+]([O-])=O | Nc1c(O)csc1[N+](=O)[O-] | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
CCNC1=C(C)SC(=O)N1 | CCNc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 43.8404 | 1.17662 | 3 | 2 | 20 | 44.89 |
OCC12CC(C1)OS2(=O)=O | O=S1(=O)OC2CC1(CO)C2 | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)OC2CC1C2 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
NC(=S)NC1C2OC=CC12 | NC(=S)NC1C2C=COC21 | false | CC(C)CC1C2CCCC21 | C1=CC2CC2O1 | 156.21 | 41.2121 | -0.2695 | 2 | 2 | 18 | 47.28 |
O=C1OCC1C1=CSN=C1 | O=C1OCC1c1cnsc1 | false | CC1CCC1C1CCCC1 | O=C1OCC1c1cnsc1 | 155.178 | 35.814 | 0.7835 | 4 | 0 | 15 | 39.19 |
CC1=CC=C(O)C(Cl)=C1N | Cc1ccc(O)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
NC1=CSC2=C1C1CC2O1 | Nc1csc2c1C1CC2O1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c(s1)C1CC2O1 | 153.206 | 39.9154 | 1.8464 | 3 | 1 | 17 | 35.25 |
CC(C(O)C#C)S(O)(=O)=O | C#CC(O)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 35.8504 | -0.7432 | 3 | 2 | 18 | 74.6 | |
C1C=CC=C1C1=CN=CS1 | C1=CCC(c2cncs2)=C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2cncs2)=C1 | 149.218 | 43.848 | 2.4864 | 2 | 0 | 17 | 12.89 |
CC(C)(C)CS(=O)(=O)C=O | CC(C)(C)CS(=O)(=O)C=O | true | CCC(C)(C)CC(C)(C)C | 164.226 | 39.9923 | 0.6375 | 3 | 0 | 22 | 51.21 | |
CC1(OC1S(N)(=O)=O)C#C | C#CC1(C)OC1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CO1 | 161.182 | 35.2182 | -0.9769 | 3 | 1 | 17 | 72.69 |
NC(=S)N1CC2C(O)C2C1 | NC(=S)N1CC2C(O)C2C1 | true | CC(C)C1CC2C(C)C2C1 | C1NCC2CC12 | 158.226 | 41.3452 | -0.8475 | 2 | 2 | 20 | 49.49 |
OC1=C(N=C(S1)C#C)C#C | C#Cc1nc(C#C)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 149.174 | 39.6488 | 0.8113 | 3 | 1 | 13 | 33.12 |
CNC(C)CONC(N)=S | CNC(C)CONC(N)=S | true | CCC(C)CCCC(C)C | 163.246 | 44.3948 | -0.6409 | 3 | 3 | 23 | 59.31 | |
CC1N2CC2C(O)S1(=O)=O | CC1N2CC2C(O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2CN2C1 | 163.198 | 34.8826 | -1.2366 | 4 | 1 | 19 | 57.38 |
C=C1C(=N)NC2=CSC=C12 | C=C1C(=N)Nc2cscc21 | false | CC1CC2CCCC2C1C | C=C1C(=N)Nc2cscc21 | 150.206 | 44.7024 | 2.16407 | 2 | 2 | 16 | 35.88 |
OC1CC1NC1=NN=CS1 | OC1CC1Nc1nncs1 | false | CC1CC1CC1CCCC1 | c1nnc(NC2CC2)s1 | 157.198 | 37.9435 | 0.0832 | 5 | 2 | 17 | 58.04 |
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