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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=CC1=C(Cl)C=CS1 | COC=Cc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.652 | 45.372 | 3.0186 | 2 | 0 | 17 | 9.23 |
ClC1=COC=C1CCC=C | C=CCCc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.612 | 42.236 | 3.0516 | 1 | 0 | 19 | 13.14 |
CC1C(O)C1S(=O)(=O)C#C | C#CS(=O)(=O)C1C(C)C1O | false | CCC(C)(C)C1C(C)C1C | C1CC1 | 160.194 | 36.7116 | -0.6289 | 3 | 1 | 18 | 54.37 |
CC(C)OS(=O)(=O)N(C)N | CC(C)OS(=O)(=O)N(C)N | true | CC(C)CC(C)(C)C(C)C | 168.218 | 37.0912 | -0.5383 | 4 | 1 | 22 | 72.63 | |
N=CN1CC=CS(=O)(=O)C1 | N=CN1CC=CS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 160.198 | 38.4165 | -0.20493 | 3 | 1 | 18 | 61.23 |
CC(C)C1=C(SC=C1)C#N | CC(C)c1ccsc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.234 | 43.123 | 2.74318 | 2 | 0 | 19 | 23.79 |
CN1SC(C)=C(CN)C1=N | Cc1sn(C)c(=N)c1CN | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 157.242 | 41.7731 | 0.33319 | 4 | 2 | 21 | 54.8 |
CCNC1=NSC(=N1)C#N | CCNc1nsc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.198 | 38.7877 | 0.84158 | 5 | 1 | 16 | 61.6 |
CNC1=C(O)SC(C=C)=N1 | C=Cc1nc(NC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 43.4165 | 1.5334 | 4 | 2 | 18 | 45.15 |
CNC1(CNS1(=O)=O)C#C | C#CC1(NC)CNS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 160.198 | 37.5462 | -1.5317 | 3 | 2 | 18 | 58.2 |
CCC(C)N(C=N)C(N)=S | CCC(C)N(C=N)C(N)=S | true | CCC(C)C(CC)C(C)C | 159.258 | 47.1611 | 0.93757 | 2 | 2 | 23 | 53.11 | |
ONC=CC1=CSC=C1O | ONC=Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 39.94 | 1.4032 | 4 | 3 | 17 | 52.49 |
ON1C(C=C)C=CNC1=S | C=CC1C=CNC(=S)N1O | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 156.21 | 42.4842 | 0.634 | 2 | 2 | 18 | 35.5 |
CNN=C1NC=C(S1)C#N | CNN=c1[nH]cc(C#N)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 154.198 | 38.0074 | -0.01702 | 4 | 2 | 16 | 63.97 |
CC1=NN2NC=CC2=C1Cl | Cc1nn2[nH]ccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2cc[nH]n2n1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
CC(C)C1=C(Cl)C(C)=NS1 | Cc1nsc(C(C)C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 175.684 | 45.95 | 3.22832 | 2 | 0 | 20 | 12.89 |
CC12CCON1C(=S)NC2 | CC12CCON1C(=S)NC2 | true | CC1CCC2(C)CCCC12 | S=C1NCC2CCON12 | 158.226 | 41.4137 | 0.2705 | 2 | 1 | 20 | 24.5 |
CCN1SC(=NN)C(O)=C1 | CCn1cc(O)c(=NN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.3982 | 0.0495 | 5 | 2 | 19 | 63.54 |
CCC1=CSC(=C1)C(C)N | CCc1csc(C(C)N)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.266 | 46.2994 | 2.3302 | 2 | 1 | 23 | 26.02 |
CCON1N=CC(Cl)=C1N | CCOn1ncc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 161.592 | 38.7704 | 0.5672 | 4 | 1 | 18 | 53.07 |
CCOC1=C(CN)N=NS1 | CCOc1snnc1CN | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 38.9694 | 0.3955 | 5 | 1 | 19 | 61.03 |
CC(C(C)=C)C1=NSN=N1 | C=C(C)C(C)c1nnsn1 | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 155.226 | 40.933 | 1.6127 | 4 | 0 | 19 | 38.67 |
OCC1=CC(O)=C(S1)C=C | C=Cc1sc(CO)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 41.9976 | 1.589 | 3 | 2 | 18 | 40.46 |
CCCN(C=N)C(=S)NO | CCCN(C=N)C(=S)NO | true | CCCC(CC)C(C)CC | 161.23 | 43.3009 | 0.56917 | 3 | 3 | 21 | 59.35 | |
CN(C)C=NS(=O)(=O)CN | CN(C)C=NS(=O)(=O)CN | true | CCC(C)(C)CCC(C)C | 165.218 | 40.1532 | -1.1777 | 3 | 1 | 21 | 75.76 | |
CN(C(N)=S)C(=O)NC=C | C=CNC(=O)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 159.214 | 43.2771 | 0.0149 | 2 | 2 | 19 | 58.36 | |
CC1COC=COS1(=O)=O | CC1COC=COS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCOC=CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CCC1=NSC(=C1)C1CO1 | CCc1cc(C2CO2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)sn1 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 25.42 |
NC1=C2CCCN2C(=N)S1 | N=c1sc(N)c2n1CCC2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1CCC2 | 155.226 | 40.8971 | 0.55747 | 4 | 2 | 19 | 54.8 |
OCS(=O)(=O)C1=NC=CN1 | O=S(=O)(CO)c1ncc[nH]1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 162.17 | 32.8593 | -0.8668 | 4 | 2 | 16 | 83.05 |
O=CC=CCC1=NC=CS1 | O=CC=CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 41.022 | 1.4407 | 3 | 0 | 17 | 29.96 |
CS(=O)(=O)NCC1(O)CC1 | CS(=O)(=O)NCC1(O)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
N#CC(C#N)C1=CN=CS1 | N#CC(C#N)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 149.178 | 36.081 | 1.27386 | 4 | 0 | 13 | 60.47 |
OC1CC2=C(C1)C(Cl)=CN2 | OC1Cc2[nH]cc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c([nH]1)CCC2 | 157.6 | 39.2175 | 1.1276 | 1 | 2 | 18 | 36.02 |
CC(C)C1=CN(O)SC1=O | CC(C)c1cn(O)sc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 159.21 | 39.8525 | 1.2705 | 4 | 1 | 19 | 42.23 |
NC1=CC(Cl)=C(N1)C1CO1 | Nc1cc(Cl)c(C2CO2)[nH]1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 158.588 | 38.9081 | 1.3216 | 2 | 2 | 17 | 54.34 |
NC1=CN=C(NCC#N)S1 | N#CCNc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.198 | 40.6291 | 0.66078 | 5 | 2 | 16 | 74.73 |
CC1=C(OC=O)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1OC=O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.572 | 37.2317 | 1.51172 | 2 | 1 | 16 | 42.09 |
C=C1NS(=O)(=O)CNN=C1 | C=C1C=NNCS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | C=C1C=NNCS(=O)(=O)N1 | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
CNCS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)CNC | false | CCCCC(C)(C)CCC | 159.21 | 40.8195 | -0.275 | 3 | 1 | 19 | 46.17 | |
CC1OS(=O)(=O)C2CC1O2 | CC1OS(=O)(=O)C2CC1O2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)OCC2CC1O2 | 164.182 | 32.7448 | -0.1501 | 4 | 0 | 18 | 52.6 |
CC#CC1=C(SN=C1)C=C | C=Cc1sncc1C#CC | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CC(=C)CONS(N)(=O)=O | C=C(C)CONS(N)(=O)=O | false | CC(C)CCCC(C)(C)C | 166.202 | 37.0089 | -0.7128 | 3 | 2 | 20 | 81.42 | |
NS(=O)(=O)C1OC2CC1C2 | NS(=O)(=O)C1OC2CC1C2 | true | CC(C)(C)C1CC2CC1C2 | C1OC2CC1C2 | 163.198 | 34.4922 | -0.5902 | 3 | 1 | 19 | 69.39 |
CC1=CSC(C=CCO)=N1 | Cc1csc(C=CCO)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
O=S1(=O)C=CCOCC=C1 | O=S1(=O)C=CCOCC=C1 | true | CC1(C)CCCCCCC1 | O=S1(=O)C=CCOCC=C1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
ClC1=COC(=N)N=C1C#C | C#Cc1nc(=N)occ1Cl | false | CCC1CC(C)CCC1C | N=c1nccco1 | 154.556 | 35.3027 | 0.78877 | 3 | 1 | 13 | 49.88 |
C1CCN(C1)C1=NSN=C1 | c1nsnc1N1CCCC1 | false | C1CCC(C2CCCC2)C1 | c1nsnc1N1CCCC1 | 155.226 | 41.356 | 1.1383 | 4 | 0 | 19 | 29.02 |
CC(C)NC1=NC=C(O)S1 | CC(C)Nc1ncc(O)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 158.226 | 42.5375 | 1.669 | 4 | 2 | 20 | 45.15 |
C=CN1N2CC2CNC1=S | C=CN1C(=S)NCC2CN21 | false | CCC1C(C)CCC2CC21 | S=C1NCC2CN2N1 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
O=S1(=O)N=CC2=NOC=C12 | O=S1(=O)N=Cc2nocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cc2nocc21 | 158.138 | 31.2828 | -0.2042 | 4 | 0 | 12 | 72.53 |
O=S1(=O)CC(O1)C#CC#C | C#CC#CC1CS(=O)(=O)O1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 156.162 | 35.2688 | -0.6484 | 3 | 0 | 14 | 43.37 |
CC1=C(C=O)C(O)=C(N)S1 | Cc1sc(N)c(O)c1C=O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.194 | 40.5207 | 1.15682 | 4 | 2 | 17 | 63.32 |
NC1C2CC2C2=NSC=C12 | NC1c2csnc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1CC1CC21 | 152.222 | 39.8904 | 1.26 | 3 | 1 | 18 | 38.91 |
ON1C(C=C)C=NNC1=S | C=CC1C=NNC(=S)N1O | false | CCC1CCCC(C)C1C | S=C1NCC=NN1 | 157.198 | 41.8362 | 0.1061 | 3 | 2 | 17 | 47.86 |
NC1(CNC(=S)NC1)C=C | C=CC1(N)CNC(=S)NC1 | false | CCC1(C)CCC(C)CC1 | S=C1NCCCN1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
C1OC2=C(CC=C1)SC=N2 | C1=CCc2scnc2OC1 | false | C1CCC2CCCC2CC1 | C1=CCc2scnc2OC1 | 153.206 | 40.453 | 1.6342 | 3 | 0 | 17 | 22.12 |
CN1CC2=CSC=C2N=C1 | CN1C=Nc2cscc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2cscc2CN1 | 152.222 | 43.938 | 1.8533 | 3 | 0 | 18 | 15.6 |
O=C1SN2C3CC(C3)C2=C1 | O=c1cc2n(s1)C1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | O=c1cc2n(s1)C1CC2C1 | 153.206 | 39.591 | 1.3419 | 3 | 0 | 17 | 22 |
CC1=C(C)S(=O)(=O)NC1=N | CC1=C(C)S(=O)(=O)NC1=N | true | CC1CC(C)(C)C(C)C1C | N=C1C=CS(=O)(=O)N1 | 160.198 | 38.1562 | 0.19057 | 3 | 2 | 18 | 70.02 |
CN1SC(CCO)=CC1=N | Cn1sc(CCO)cc1=N | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 158.226 | 39.9345 | 0.10087 | 4 | 2 | 20 | 49.01 |
CN1C(C)=C(Cl)C(Cl)=C1N | Cc1c(Cl)c(Cl)c(N)n1C | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 179.05 | 44.5824 | 2.22252 | 2 | 1 | 18 | 30.95 |
CCC(C#CC)S(C)(=O)=O | CC#CC(CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.238 | 42.3728 | 0.8329 | 2 | 0 | 22 | 34.14 | |
CC=CC(=N)NS(N)(=O)=O | CC=CC(=N)NS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 163.202 | 38.7836 | -0.66713 | 3 | 3 | 19 | 96.04 | |
O=S1(=O)COC(C1)C1CO1 | O=S1(=O)COC(C2CO2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)COC(C2CO2)C1 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 55.9 |
CN1C2CC2C(=C)NC1=S | C=C1NC(=S)N(C)C2CC12 | false | CC1CC(C)C2CC2C1C | C=C1NC(=S)NC2CC12 | 154.238 | 44.5317 | 0.7085 | 1 | 1 | 20 | 15.27 |
CC1=C(ON=N1)S(C)(=O)=O | Cc1nnoc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1conn1 | 162.17 | 32.1448 | -0.21848 | 5 | 0 | 16 | 73.06 |
CCCNS(=O)(=O)C=CN | CCCNS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 164.23 | 40.5409 | -0.2543 | 3 | 2 | 22 | 72.19 | |
CCC1=CC(SN1)=NNC | CCc1cc(=NNC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.242 | 42.6704 | 0.6737 | 3 | 2 | 21 | 40.18 |
C=CC(=C)C1CS(=O)(=O)O1 | C=CC(=C)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
O=S1(=O)C=CCC=CC=C1 | O=S1(=O)C=CC=CCC=C1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=CCC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
CCC1=CCONS1(=O)=O | CCC1=CCONS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCON1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
O=CC1=NSN=C1CC#C | C#CCc1nsnc1C=O | false | CCCC1CCCC1CC | c1cnsn1 | 152.178 | 37.8335 | 0.5263 | 4 | 0 | 14 | 42.85 |
CS(=O)(=O)C1=NC=C(N)O1 | CS(=O)(=O)c1ncc(N)o1 | false | CC1CCC(C(C)(C)C)C1 | c1cocn1 | 162.17 | 34.0252 | -0.3397 | 5 | 1 | 16 | 86.19 |
NCC=NN1C=CSC1=O | NCC=Nn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 157.198 | 41.5234 | -0.2976 | 5 | 1 | 17 | 60.38 |
COC(=C)C1=CC=C(N)S1 | C=C(OC)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 44.7744 | 1.9474 | 3 | 1 | 19 | 35.25 |
C#CCONC1=NSN=C1 | C#CCONc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 155.182 | 38.3167 | 0.5148 | 5 | 1 | 15 | 47.04 |
N=C(C#C)N1C=CSC1=N | C#CC(=N)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 151.194 | 40.1214 | 0.48764 | 4 | 2 | 15 | 52.63 |
CC1=NCC2=C(N1)SC=N2 | CC1=NCc2ncsc2N1 | false | CC1CCC2CCCC2C1 | C1=NCc2ncsc2N1 | 153.21 | 42.5497 | 1.487 | 4 | 1 | 17 | 37.28 |
CCCOCC1=CC=NS1 | CCCOCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.238 | 42.061 | 2.0697 | 3 | 0 | 21 | 22.12 |
CC12CC1OS(=O)(=O)C=C2 | CC12C=CS(=O)(=O)OC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)C=CC2CC2O1 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
CCC1(OCS1(=O)=O)C#N | CCC1(C#N)OCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)COC1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
OCC(C#C)C1=CSN=N1 | C#CC(CO)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.194 | 38.5688 | 0.2472 | 4 | 1 | 16 | 46.01 |
CC(C)=CC1=NNC(=O)S1 | CC(C)=Cc1n[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ncs1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CC1=NC(CN)S(=O)(=O)N1 | CC1=NC(CN)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CN=CN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC(C)N1N=CCNC1=S | CC(C)N1N=CCNC1=S | true | CC(C)C1CCCCC1C | S=C1NCC=NN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
O=C(C#C)C1CNS1(=O)=O | C#CC(=O)C1CNS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 159.166 | 34.5505 | -1.5097 | 3 | 1 | 15 | 63.24 |
NC(=N)CC1=CSC(N)=C1 | N=C(N)Cc1csc(N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.226 | 44.3495 | 0.80877 | 3 | 3 | 19 | 75.89 |
ClC1=CN=C2C=COC2=C1 | Clc1cnc2ccoc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2ccoc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
NCC1CC=NNS1(=O)=O | NCC1CC=NNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=NN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
NC1=CSC2=NCC=CN12 | NC1=CSC2=NCC=CN12 | true | CC1CCC2CCCCC12 | C1=CN2C=CSC2=NC1 | 153.21 | 43.1424 | 0.6761 | 4 | 1 | 17 | 41.62 |
CCC1(CS(N)(=O)=O)CO1 | CCC1(CS(N)(=O)=O)CO1 | true | CCC1(CC(C)(C)C)CC1 | C1CO1 | 165.214 | 36.9482 | -0.5461 | 3 | 1 | 21 | 72.69 |
N=C1NC=C(CCC#N)S1 | N#CCCc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 153.21 | 38.4584 | 1.01185 | 3 | 2 | 17 | 63.43 |
NC1CC1CC1=NSC=C1 | NC1CC1Cc1ccsn1 | false | CC1CC1CC1CCCC1 | c1cc(CC2CC2)ns1 | 154.238 | 41.9004 | 1.0328 | 3 | 1 | 20 | 38.91 |
CC1=CC(=N)N(S1)C1CC1 | Cc1cc(=N)n(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | N=c1ccsn1C1CC1 | 154.238 | 41.1717 | 1.67239 | 3 | 1 | 20 | 28.78 |
OCC1CS(=O)(=O)C2CC12 | O=S1(=O)CC(CO)C2CC21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2CC21 | 162.21 | 36.2576 | -0.5882 | 3 | 1 | 20 | 54.37 |
NCC=NN1SC=CC1=O | NCC=Nn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.198 | 41.5234 | -0.2976 | 5 | 1 | 17 | 60.38 |
CNN1C2CC2CNC1=S | CNN1C(=S)NCC2CC21 | false | CCC1C(C)CCC2CC21 | S=C1NCC2CC2N1 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CC(=O)C1=CSC(O)=C1C | CC(=O)c1csc(O)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.206 | 40.7253 | 1.96472 | 3 | 1 | 18 | 37.3 |
NCC1CC2=C(C1)C=CS2 | NCC1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 153.25 | 44.2714 | 1.4216 | 2 | 1 | 21 | 26.02 |
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