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=NN=CS1 | CC(C)(C)Nc1nncs1 | false | CC(C)(C)CC1CCCC1 | c1nncs1 | 157.242 | 43.2847 | 1.7485 | 4 | 1 | 21 | 37.81 |
O=S1(=O)OCC2=C1CC=C2 | O=S1(=O)OCC2=C1CC=C2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=C1CC=C2 | 158.178 | 35.6548 | 0.5604 | 3 | 0 | 16 | 43.37 |
CC(C=O)C(=N)NC(N)=S | CC(C=O)C(=N)NC(N)=S | true | CCC(C)C(C)CC(C)C | 159.214 | 42.8758 | -0.36813 | 3 | 3 | 19 | 78.97 | |
CCN=C1C=NSN1C=O | CCN=c1cnsn1C=O | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 157.198 | 38.3565 | -0.0965 | 5 | 0 | 17 | 47.25 |
CN1C(CN)C2CN2C1=S | CN1C(=S)N2CC2C1CN | false | CCC1C(C)C(C)C2CC12 | S=C1NCC2CN12 | 157.242 | 43.6974 | -0.7718 | 2 | 1 | 21 | 32.27 |
CC1=C(CC2CC2)SC=C1 | Cc1ccsc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1csc(CC2CC2)c1 | 152.262 | 45.484 | 3.00902 | 1 | 0 | 22 | 0 |
CN(C(=N)C=C)S(N)(=O)=O | C=CC(=N)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.202 | 38.7939 | -0.71503 | 3 | 2 | 19 | 87.25 | |
CC1=CC=C(S1)C(N)C#C | C#CC(N)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 44.8174 | 1.68952 | 2 | 1 | 19 | 26.02 |
O=C1NC=C(CCC#C)S1 | C#CCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
C=C(OC1=NSN=C1)C#C | C#CC(=C)Oc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 152.178 | 38.51 | 1.0638 | 4 | 0 | 14 | 35.01 |
CC1C=CCC2=CSN=C12 | CC1C=CCc2csnc21 | false | CC1CCCC2CCCC12 | C1=CCc2nscc2C1 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
CNN=C(C)NS(C)(=O)=O | CNN=C(C)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.218 | 40.1482 | -0.9116 | 4 | 2 | 21 | 70.56 | |
OCC(=C)C1=C(O)SN=C1 | C=C(CO)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
O=CN1CS(=O)(=O)CC=N1 | O=CN1CS(=O)(=O)CC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NNC1 | 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
CCC1=NSC(=C1)C(C)N | CCc1cc(C(C)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
COC1=CN=C2C=NSN12 | COc1cnc2cnsn12 | false | CCC1CCC2CCCC12 | c1cn2sncc2n1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
CCCS(=O)(=O)C1CCN1 | CCCS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
NCC#CC1=CSC(=N)N1 | N=c1[nH]c(C#CCN)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 153.21 | 40.4568 | -0.13413 | 3 | 3 | 17 | 65.66 |
CNC1=NSC=C1C(C)O | CNc1nscc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 42.2945 | 1.2381 | 4 | 2 | 20 | 45.15 |
CC(CN)(CN)S(N)(=O)=O | CC(CN)(CN)S(N)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 167.234 | 39.621 | -2.049 | 4 | 3 | 23 | 112.2 | |
ON=CCCC1=NSC=N1 | ON=CCCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 38.5085 | 0.9307 | 5 | 1 | 17 | 58.37 |
OC12CC3C(N3C1)S2(=O)=O | O=S1(=O)C2C3CC1(O)CN32 | false | CC12CC3C(C1)C3C2(C)C | O=S1(=O)C2CC3C1N3C2 | 161.182 | 32.7686 | -1.4826 | 4 | 1 | 17 | 57.38 |
O=CCCCC1=CSC=C1 | O=CCCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 43.321 | 2.2697 | 2 | 0 | 20 | 17.07 |
CNC1=C(COC)N=NS1 | CNc1snnc1COC | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 40.1687 | 0.7262 | 5 | 1 | 19 | 47.04 |
C#CC1=CNC2=C1SC=C2 | C#Cc1c[nH]c2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 147.202 | 44.1107 | 2.2107 | 1 | 1 | 15 | 15.79 |
CNC1=CC(O)=C(S1)C#C | C#Cc1sc(NC)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 43.4655 | 1.4767 | 3 | 2 | 17 | 32.26 |
C=C1CNC(=S)NC(=O)N1 | C=C1CNC(=S)NC(=O)N1 | true | CC1CCC(C)CC(C)C1 | C=C1CNC(=S)NC(=O)N1 | 157.198 | 41.4081 | -0.3126 | 2 | 3 | 17 | 53.16 |
CC(O)(CO)C1=CSN=C1 | CC(O)(CO)c1cnsc1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 159.21 | 38.7706 | 0.3429 | 4 | 2 | 19 | 53.35 |
O=CS(=O)(=O)C#CCC#C | C#CCC#CS(=O)(=O)C=O | false | CCCCCC(C)(C)CC | 156.162 | 36.8963 | -0.4244 | 3 | 0 | 14 | 51.21 | |
CC1N(C)CC2=C1SC=C2 | CC1c2sccc2CN1C | false | CC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 153.25 | 44.201 | 2.2545 | 2 | 0 | 21 | 3.24 |
CC=C1NS(=O)(=O)N2CC12 | CC=C1NS(=O)(=O)N2CC12 | true | CCC1CC(C)(C)C2CC12 | C=C1NS(=O)(=O)N2CC12 | 160.198 | 36.3065 | -0.5776 | 2 | 1 | 18 | 49.18 |
CC1=C(C=O)S(=O)(=O)NC1 | CC1=C(C=O)S(=O)(=O)NC1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CNC(=S)N(O)C1CNC1 | CNC(=S)N(O)C1CNC1 | true | CCC(C)C(C)C1CCC1 | C1CNC1 | 161.23 | 41.9409 | -0.8463 | 3 | 3 | 21 | 47.53 |
CCNC1=NSC(C=C)=N1 | C=Cc1nc(NCC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 155.226 | 44.1637 | 1.6129 | 4 | 1 | 19 | 37.81 |
OC1=CC=C(C#C)C(Cl)=C1 | C#Cc1ccc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 152.58 | 41.0518 | 2.0269 | 1 | 1 | 15 | 20.23 |
CCC#CC(N)S(N)(=O)=O | CCC#CC(N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.214 | 39.1496 | -1.0269 | 3 | 2 | 20 | 86.18 | |
COC(C)C1=NOC=C1Cl | COC(C)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 161.588 | 36.937 | 2.0354 | 3 | 0 | 18 | 35.26 |
CCN1OC(C)=C(Cl)C1=O | CCn1oc(C)c(Cl)c1=O | false | CCC1CC(C)C(C)C1C | O=c1cco[nH]1 | 161.588 | 38.389 | 1.42302 | 3 | 0 | 18 | 35.14 |
CCOC1=CSC(C=C)=N1 | C=Cc1nc(OCC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
OC1=CN2CC=NN=C2S1 | OC1=CN2CC=NN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2CC=NN=C2S1 | 155.182 | 40.9358 | 0.7475 | 5 | 1 | 15 | 48.19 |
ON=C1C=NC2=C1N=CS2 | ON=C1C=Nc2scnc21 | false | CCC1CCC2CCCC12 | N=C1C=Nc2scnc21 | 153.166 | 38.5895 | 1.0373 | 5 | 1 | 13 | 57.84 |
CNN=C(C)C1=NC=CS1 | CNN=C(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.226 | 43.3847 | 1.0865 | 4 | 1 | 19 | 37.28 |
CC1=CC(Cl)=C2C(O)CN12 | Cc1cc(Cl)c2n1CC2O | false | CC1CC(C)C2C(C)CC12 | c1cc2n(c1)CC2 | 157.6 | 39.1388 | 1.49692 | 2 | 1 | 18 | 25.16 |
CN1SC=C2C3CC3N=C12 | CN1SC=C2C1=NC1CC21 | false | CC1CCC2C1CC1CC12 | C1=C2C(=NC3CC23)NS1 | 152.222 | 42.767 | 1.2645 | 3 | 0 | 18 | 15.6 |
O=S1(=O)C2CC2OC2CC12 | O=S1(=O)C2CC2OC2CC21 | false | CC1(C)C2CC2CC2CC21 | O=S1(=O)C2CC2OC2CC21 | 160.194 | 34.3908 | -0.2868 | 3 | 0 | 18 | 43.37 |
CCN1C(=C)OCS1(=O)=O | C=C1OCS(=O)(=O)N1CC | false | CCC1C(C)CCC1(C)C | C=C1NS(=O)(=O)CO1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CNC(=O)NC(=S)N(C)C | CNC(=O)NC(=S)N(C)C | true | CCC(C)CC(C)C(C)C | 161.23 | 43.8764 | -0.2381 | 2 | 2 | 21 | 44.37 | |
C=CC1CC2=C(N1)N=CS2 | C=CC1Cc2scnc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 152.222 | 43.4257 | 1.6657 | 3 | 1 | 18 | 24.92 |
CS(=O)(=O)NCC(N)C#C | C#CC(N)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.214 | 39.6549 | -1.5039 | 3 | 2 | 20 | 72.19 | |
CC1(CC1)NC(=S)N1CC1 | CC1(NC(=S)N2CC2)CC1 | false | CC(CC1(C)CC1)C1CC1 | S=C(NC1CC1)N1CC1 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.04 |
CC1=C(Cl)C(C=NN)=CS1 | Cc1scc(C=NN)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.656 | 45.8474 | 2.00252 | 3 | 1 | 17 | 38.38 |
CC(=C)N1SC(N)=NC1=O | C=C(C)n1sc(N)nc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1ncs[nH]1 | 157.198 | 41.7904 | 0.3776 | 5 | 1 | 17 | 60.91 |
C1CN2C1CC1=CSC=C21 | c1scc2c1CC1CCN21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1CC1CCN21 | 151.234 | 43.774 | 1.8829 | 2 | 0 | 19 | 3.24 |
CNN1C=CC(Cl)=C1CO | CNn1ccc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 160.604 | 40.6495 | 0.8071 | 3 | 2 | 19 | 37.19 |
OCC1NC(=S)NN2CC12 | OCC1NC(=S)NN2CC12 | true | CCC1CC(C)CC2CC12 | S=C1NCC2CN2N1 | 159.214 | 40.2372 | -1.5758 | 3 | 3 | 19 | 47.3 |
NC1=CC2=C(N1)C(Cl)=CN2 | Nc1cc2[nH]cc(Cl)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]ccc2[nH]1 | 155.588 | 42.0718 | 1.7316 | 1 | 3 | 16 | 57.6 |
CC=CN(C)S(=O)(=O)NO | CC=CN(C)S(=O)(=O)NO | true | CCCC(C)C(C)(C)CC | 166.202 | 36.419 | -0.3246 | 3 | 2 | 20 | 69.64 | |
C#CC1=CCC2=C1SC=C2 | C#CC1=CCc2ccsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 146.214 | 44.833 | 2.3208 | 1 | 0 | 16 | 0 |
CNN(C1CC1)C(=S)NO | CNN(C(=S)NO)C1CC1 | false | CCC(C)C(CC)C1CC1 | C1CC1 | 161.23 | 41.4409 | -0.1511 | 3 | 3 | 21 | 47.53 |
C=C1CNS(=O)(=O)C1C=O | C=C1CNS(=O)(=O)C1C=O | true | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)C1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
CCC(=C)C1=NSC=C1O | C=C(CC)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
CC(C)N1SC(=O)C(Cl)=C1 | CC(C)n1cc(Cl)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1cc[nH]s1 | 177.656 | 43.974 | 2.1441 | 3 | 0 | 18 | 22 |
CCC(C=C)=CS(O)(=O)=O | C=CC(=CS(=O)(=O)O)CC | false | CCC(CC)CC(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
CCN=C1C=CSN1C=C | C=Cn1sccc1=NCC | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 154.238 | 44.8 | 1.5707 | 3 | 0 | 20 | 17.29 |
CC1(C)ON(C=C1)C(N)=S | CC1(C)C=CN(C(N)=S)O1 | false | CC(C)C1CCC(C)(C)C1 | C1=CNOC1 | 158.226 | 42.9284 | 0.7695 | 2 | 1 | 20 | 38.49 |
CC(=C)CN(C=C)C(N)=S | C=CN(CC(=C)C)C(N)=S | false | CCC(CC(C)C)C(C)C | 156.254 | 48.5024 | 1.2516 | 1 | 1 | 22 | 29.26 | |
CC1CC(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C(C)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)NC1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
O=S1(=O)CCC=CCCN1 | O=S1(=O)CCC=CCCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCC=CCCN1 | 161.226 | 40.1635 | 0.2558 | 2 | 1 | 21 | 46.17 |
COC1=CC(=NS1)C1CO1 | COc1cc(C2CO2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)ns1 | 157.194 | 37.359 | 1.223 | 4 | 0 | 17 | 34.65 |
CONC1=NSC(C=C)=C1 | C=Cc1cc(NOC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.21 | 42.8367 | 1.7594 | 4 | 1 | 18 | 34.15 |
CONC(=S)NC(=C)C=C | C=CC(=C)NC(=S)NOC | false | CCCC(C)CC(C)CC | 158.226 | 45.2154 | 0.7116 | 2 | 2 | 20 | 33.29 | |
NC1=CC(Cl)=C(Cl)C=C1Cl | Nc1cc(Cl)c(Cl)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 196.464 | 45.8844 | 3.229 | 1 | 1 | 14 | 26.02 |
NC(=S)N1N=CC(=C)C1=O | C=C1C=NN(C(N)=S)C1=O | false | CC(C)C1CCC(C)C1C | C=C1C=NNC1=O | 155.182 | 41.2634 | -0.3858 | 3 | 1 | 15 | 58.69 |
CC=COC(=C)S(N)(=O)=O | C=C(OC=CC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 38.1462 | 0.2963 | 3 | 1 | 19 | 69.39 | |
NS(=O)(=O)CCC(O)C=C | C=CC(O)CCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 165.214 | 38.795 | -0.7881 | 3 | 2 | 21 | 80.39 | |
CCN=C(NC)S(C)(=O)=O | CCN=C(NC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.23 | 41.8795 | -0.3737 | 3 | 1 | 22 | 58.53 | |
CC(CC1CC1)NC(N)=S | CC(CC1CC1)NC(N)=S | true | CC(C)CC(C)CC1CC1 | C1CC1 | 158.27 | 46.7241 | 1.0082 | 1 | 2 | 24 | 38.05 |
N#CC1CC1C1=CC=CS1 | N#CC1CC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)c1 | 149.218 | 40.78 | 2.37518 | 2 | 0 | 17 | 23.79 |
CC1C2NC(=S)NC1C=C2 | CC1C2C=CC1NC(=S)N2 | false | CC1CC2CCC(C1)C2C | S=C1NC2C=CC(C2)N1 | 154.238 | 44.7494 | 0.4072 | 1 | 2 | 20 | 24.06 |
CCCONC(=S)NCC | CCCONC(=S)NCC | true | CCCCCC(C)CCC | 162.258 | 45.6534 | 0.812 | 2 | 2 | 24 | 33.29 | |
NC1=C(Cl)C=C(CC#C)S1 | C#CCc1cc(Cl)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 171.652 | 46.2784 | 2.1594 | 2 | 1 | 16 | 26.02 |
OCCC#CC1=CSN=C1 | OCCC#Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 40.6948 | 0.877 | 3 | 1 | 17 | 33.12 |
COC=C(C#N)S(C)(=O)=O | COC=C(C#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
COCCC1NCS1(=O)=O | COCCC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
S=C1NCC(N1)=CC1CO1 | S=C1NCC(=CC2CO2)N1 | false | CC1CCC(CC2CC2)C1 | S=C1NCC(=CC2CO2)N1 | 156.21 | 41.5594 | -0.2532 | 2 | 2 | 18 | 36.59 |
C#CCCOC1=CSN=N1 | C#CCCOc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.854 | 0.9402 | 4 | 0 | 16 | 35.01 |
CC(C)=CC1=CSC(=O)N1 | CC(C)=Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CC1CN(C(N)=N)S1(=O)=O | CC1CN(C(=N)N)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 163.202 | 37.0019 | -1.08623 | 3 | 2 | 19 | 87.25 |
CC=C(CO)C1=NN=CS1 | CC=C(CO)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CNC1=C(C=CS1)C(C)=C | C=C(C)c1ccsc1NC | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
CCCOC1=CC(=O)NS1 | CCCOc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 159.21 | 40.7257 | 1.2252 | 3 | 1 | 19 | 42.09 |
NCC1=CC(NC=N)=CS1 | N=CNc1csc(CN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.226 | 44.6168 | 1.22577 | 3 | 3 | 19 | 61.9 |
CN1C(=C)C(N)CS1(=O)=O | C=C1C(N)CS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.4 |
CNC(=S)NC1=NOCC1 | CNC(=S)NC1=NOCC1 | true | CCC(C)CC1CCCC1 | C1=NOCC1 | 159.214 | 42.7974 | -0.1859 | 3 | 2 | 19 | 45.65 |
CCC(C)(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)(O)CC | false | CCC(C)(C)C(C)(C)CC | 164.226 | 40.0316 | 0.6632 | 3 | 1 | 22 | 54.37 | |
O=CS(=O)(=O)C1CCCO1 | O=CS(=O)(=O)C1CCCO1 | true | CCC(C)(C)C1CCCC1 | C1CCOC1 | 164.182 | 34.6443 | -0.2721 | 4 | 0 | 18 | 60.44 |
CC#CCN=C1NN=CS1 | CC#CCN=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 153.21 | 40.3447 | 0.3952 | 3 | 1 | 17 | 41.04 |
CC#CC1=C2CCC2=CS1 | CC#Cc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 148.23 | 44.279 | 2.2181 | 1 | 0 | 18 | 0 |
O=CNC1=CSC=C1C#C | C#Cc1cscc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 41.9407 | 1.2977 | 2 | 1 | 15 | 29.1 |
N=C1N=CC2=CSC(=O)N12 | N=C1N=Cc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | N=C1N=Cc2csc(=O)n21 | 153.166 | 39.2977 | 0.12517 | 4 | 1 | 13 | 58.21 |
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