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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=N)C#CC1=CN=CS1 | N=C(N)C#Cc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 151.194 | 40.9061 | 0.43057 | 3 | 2 | 15 | 62.76 |
COC1CC(C1)S(O)(=O)=O | COC1CC(S(=O)(=O)O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 63.6 |
O=C1CCC2OS(=O)(=O)C12 | O=C1CCC2OS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1CCC2OS(=O)(=O)C12 | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
C#CC1=CC2=C(S1)N=NN2 | C#Cc1cc2[nH]nnc2s1 | false | CCC1CC2CCCC2C1 | c1cc2[nH]nnc2s1 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
C=C1C(NCS1(=O)=O)C#N | C=C1C(C#N)NCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CNCS1(=O)=O | 158.182 | 35.4635 | -0.63222 | 4 | 1 | 16 | 69.96 |
CC=CC1=NSN=C1CN | CC=Cc1nsnc1CN | false | CCCC1CCCC1CC | c1cnsn1 | 155.226 | 42.5084 | 1.0299 | 4 | 1 | 19 | 51.8 |
CC1=C(O)C(O)=C(S1)C=C | C=Cc1sc(C)c(O)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 156.206 | 42.4766 | 2.11072 | 3 | 2 | 18 | 40.46 |
CCC1C(C)C1S(C)(=O)=O | CCC1C(C)C1S(C)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 162.254 | 41.5768 | 1.0755 | 2 | 0 | 24 | 34.14 |
OC(C#C)C1=CNSC1=N | C#CC(O)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 154.194 | 38.3172 | 0.22227 | 3 | 3 | 16 | 59.87 |
O=S1(=O)CNC2CC12C#N | N#CC12CC1NCS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)CNC2CC21 | 158.182 | 33.6715 | -1.00342 | 4 | 1 | 16 | 69.96 |
C=CC1C2COS(=O)(=O)C12 | C=CC1C2COS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CC21 | 160.194 | 35.8368 | 0.147 | 3 | 0 | 18 | 43.37 |
O=CC1NCS(=O)(=O)C=C1 | O=CC1C=CS(=O)(=O)CN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCNC1 | 161.182 | 35.9145 | -0.9569 | 4 | 1 | 17 | 63.24 |
NC1=C(SN=C1C#C)C#C | C#Cc1nsc(C#C)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 148.19 | 42.3964 | 0.6879 | 3 | 1 | 14 | 38.91 |
CCCOC1=CNC(=O)S1 | CCCOc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.7257 | 1.2252 | 3 | 1 | 19 | 42.09 |
CNN1CCCN(C)C1=S | CNN1CCCN(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCCN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.51 |
CC(CC#N)C1=CSN=C1 | CC(CC#N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
C=CS(=O)(=O)C1OCC1=O | C=CS(=O)(=O)C1OCC1=O | true | CCC(C)(C)C1CCC1C | O=C1COC1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CC1CC=C(C)S(=O)(=O)O1 | CC1=CCC(C)OS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=CCCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CC(OS(C)(=O)=O)C(C)=O | CC(=O)C(C)OS(C)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 166.198 | 36.0718 | -0.0599 | 4 | 0 | 20 | 60.44 | |
CC1=NN=C(CNC=O)S1 | Cc1nnc(CNC=O)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.198 | 37.5497 | 0.09252 | 4 | 1 | 17 | 54.88 |
CNCC1=CC(O)=C(N)S1 | CNCc1cc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.226 | 43.1599 | 0.7553 | 4 | 3 | 20 | 58.28 |
CCC1=CN=CN1C(N)=S | CCc1cncn1C(N)=S | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 155.226 | 43.7884 | 0.5372 | 3 | 1 | 19 | 43.84 |
CN1CC1C1=CNSC1=N | CN1CC1c1c[nH]sc1=N | false | CC1CCCC1C1CC1C | N=c1s[nH]cc1C1CN1 | 155.226 | 39.8954 | 0.54217 | 3 | 2 | 19 | 42.65 |
COC(CC=C)S(N)(=O)=O | C=CCC(OC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.214 | 38.7182 | -0.1765 | 3 | 1 | 21 | 69.39 | |
NC1=NC2=C(S1)C(O)C=C2 | Nc1nc2c(s1)C(O)C=C2 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ncsc2C1 | 154.194 | 40.5202 | 0.7855 | 4 | 2 | 16 | 59.14 |
C=CC(=C)N1N=NSC1=O | C=CC(=C)n1nnsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]nns1 | 155.182 | 39.696 | 0.3565 | 5 | 0 | 15 | 47.78 |
CC1=NC(=O)C(Cl)=CC=N1 | Cc1nccc(Cl)c(=O)n1 | false | CC1CCCC(C)C(C)C1 | O=c1cccncn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
C1CC(C1)NC1=CC=CS1 | c1csc(NC2CCC2)c1 | false | C1CCC(CC2CCC2)C1 | c1csc(NC2CCC2)c1 | 153.25 | 45.5807 | 2.7125 | 2 | 1 | 21 | 12.03 |
CC1=COC(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(C)=CO1 | false | CC1CCC(C)C(C)(C)C1 | C=C1NS(=O)(=O)C=CO1 | 161.182 | 36.0375 | 0.2685 | 3 | 1 | 17 | 55.4 |
O=C(N1CC1)C1=NC=CS1 | O=C(c1nccs1)N1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1nccs1)N1CC1 | 154.194 | 38.0175 | 0.5989 | 3 | 0 | 16 | 32.97 |
CCNNC1=NOC=C1Cl | CCNNc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 161.592 | 38.8124 | 1.2644 | 4 | 2 | 18 | 50.09 |
CC1=C(Cl)C(N)=C(N)N1O | Cc1c(Cl)c(N)c(N)n1O | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.1883 | 0.85162 | 4 | 3 | 18 | 77.2 |
CCNC(C)C1=CN=NS1 | CCNC(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.242 | 42.0007 | 1.2086 | 4 | 1 | 21 | 37.81 |
NC1=CC(=N)N(O)C=C1Cl | N=c1cc(N)c(Cl)cn1O | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 159.576 | 36.8936 | 0.44047 | 4 | 3 | 16 | 75.03 |
CC(C)C1=CSC(O)=C1O | CC(C)c1csc(O)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.222 | 41.7376 | 2.2827 | 3 | 2 | 20 | 40.46 |
C=CC1=CC2=C(SC=N2)S1 | C=Cc1cc2ncsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
CC1=CN2C=NSC2=C1Cl | Cc1cn2cnsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sncn2c1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
NC(=CO)C1=C(Cl)C=CS1 | NC(=CO)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 175.64 | 44.1222 | 2.2166 | 3 | 2 | 16 | 46.25 |
CC1=C2CC=CN2C=C1Cl | Cc1c(Cl)cn2c1CC=C2 | false | CC1CC2CCCC2C1C | C1=Cn2cccc2C1 | 153.612 | 43.213 | 2.47672 | 1 | 0 | 18 | 4.93 |
CC1=C(CC#C)SC(=N)N1 | C#CCc1sc(=N)[nH]c1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 152.222 | 41.7984 | 1.03979 | 2 | 2 | 18 | 39.64 |
OC1C2(CC2)OCS1(=O)=O | O=S1(=O)COC2(CC2)C1O | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)COC2(CC2)C1 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
OCC=CC#CS(O)(=O)=O | O=S(=O)(O)C#CC=CCO | false | CCCCCCC(C)(C)C | 162.166 | 35.5504 | -0.6164 | 3 | 2 | 16 | 74.6 | |
CN1CC(CNC1=S)C#N | CN1CC(C#N)CNC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCCCN1 | 155.226 | 42.3337 | -0.05392 | 2 | 1 | 19 | 39.06 |
CC12CC1S(=O)(=O)CCC2 | CC12CCCS(=O)(=O)C1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)CCCC2CC21 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
CCN1OC(C)=C(Cl)C1=N | CCn1oc(C)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 160.604 | 37.9737 | 1.54229 | 3 | 1 | 19 | 41.92 |
O=S1(=O)N2CC2C=C1C#N | N#CC1=CC2CN2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 156.166 | 33.1098 | -0.57852 | 3 | 0 | 14 | 60.94 |
O=S1(=O)CC(N1)C=CC#N | N#CC=CC1CS(=O)(=O)N1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 158.182 | 35.4635 | -0.63222 | 3 | 1 | 16 | 69.96 |
N=C(NC1=CSC=C1)C#C | C#CC(=N)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 150.206 | 44.5014 | 1.77047 | 2 | 2 | 16 | 35.88 |
ONS(=O)(=O)C1CCC=C1 | O=S(=O)(NO)C1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 163.198 | 36.004 | 0.0136 | 3 | 2 | 19 | 66.4 |
OC1CCC=C1S(O)(=O)=O | O=S(=O)(O)C1=CCCC1O | false | CC1CCCC1C(C)(C)C | C1=CCCC1 | 164.182 | 34.8724 | -0.0872 | 3 | 2 | 18 | 74.6 |
C=CCCNS(=O)(=O)C=C | C=CCCNS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
C=C(CC=O)C1=NSN=C1 | C=C(CC=O)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CC(C1CN1)C1=CSN=C1 | CC(c1cnsc1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nscc1CC1CN1 | 154.238 | 42.3197 | 1.2184 | 3 | 1 | 20 | 34.83 |
CNN1SC(=O)C(C=C)=N1 | C=Cc1nn(NC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cn[nH]s1 | 157.198 | 41.7497 | 0.1211 | 5 | 1 | 17 | 46.92 |
CCCN=C(N)S(C)(=O)=O | CCCN=C(N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 41.6242 | -0.2443 | 3 | 1 | 22 | 72.52 | |
CC(O)CCNNC(N)=S | CC(O)CCNNC(N)=S | true | CC(C)CCCCC(C)C | 163.246 | 44.2216 | -0.9049 | 3 | 4 | 23 | 70.31 | |
CC(C)C1=NC=C(S1)C#N | CC(C)c1ncc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.222 | 40.918 | 2.13818 | 3 | 0 | 18 | 36.68 |
CC=C(C)C1=C(Cl)C=NO1 | CC=C(C)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 157.6 | 40.838 | 2.7512 | 2 | 0 | 18 | 26.03 |
CNC(=S)NCCC(C)N | CNC(=S)NCCC(C)N | true | CCC(C)CCCC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CS(=O)(=O)NC1COC=C1 | CS(=O)(=O)NC1C=COC1 | false | CC(C)(C)CC1CCCC1 | C1=COCC1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
CC=CC1=C(N)SC(N)=C1 | CC=Cc1cc(N)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.238 | 47.8518 | 1.9456 | 3 | 2 | 20 | 52.04 |
CCC(CCO)S(C)(=O)=O | CCC(CCO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
S=C1NCC2(CCOC2)N1 | S=C1NCC2(CCOC2)N1 | true | CC1CCC2(CCCC2)C1 | S=C1NCC2(CCOC2)N1 | 158.226 | 41.9034 | -0.3768 | 2 | 2 | 20 | 33.29 |
N=C1NCC2=C1C(=O)NS2 | N=C1NCc2s[nH]c(=O)c21 | false | CC1CCC2CCC(C)C12 | N=C1NCc2s[nH]c(=O)c21 | 155.182 | 38.6081 | -0.13503 | 3 | 3 | 15 | 68.74 |
CC1=CC2=C(C1)NSC2=O | CC1=Cc2c([nH]sc2=O)C1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2c1C=CC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
OC1=CC=C(S1)C=CC#N | N#CC=Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
CC1CC2OC2S(=O)(=O)N1 | CC1CC2OC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)NCCC2OC21 | 163.198 | 34.7955 | -0.5771 | 3 | 1 | 19 | 58.7 |
CC#CS(=O)(=O)C(O)C#N | CC#CS(=O)(=O)C(O)C#N | true | CCCC(C)(C)C(C)CC | 159.166 | 33.9896 | -0.77602 | 4 | 1 | 15 | 78.16 | |
CNC1=C(OC=O)C=CS1 | CNc1sccc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 40.5577 | 1.325 | 4 | 1 | 17 | 38.33 |
CC(=C)C1=CC(Cl)=C(N)S1 | C=C(C)c1cc(Cl)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 173.668 | 48.4494 | 3.0168 | 2 | 1 | 18 | 26.02 |
CNN=CCC1=CSN=C1 | CNN=CCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.3697 | 0.8908 | 4 | 1 | 19 | 37.28 |
NN=CC(=C)C1=NSC=C1 | C=C(C=NN)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.21 | 43.8274 | 1.1008 | 4 | 1 | 17 | 51.27 |
CC1=C(OC=NN)N=CS1 | Cc1scnc1OC=NN | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 40.1584 | 0.73232 | 5 | 1 | 17 | 60.5 |
CC1C(=O)NC2=CSC=C12 | CC1C(=O)Nc2cscc21 | false | CC1CC2CCCC2C1C | O=C1Cc2cscc2N1 | 153.206 | 41.3637 | 1.8037 | 2 | 1 | 17 | 29.1 |
NS(=O)(=O)C(OC=C)C#C | C#CC(OC=C)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.182 | 37.0102 | -0.6057 | 3 | 1 | 17 | 69.39 | |
NCC1=NN=C(CC=C)S1 | C=CCc1nnc(CN)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 155.226 | 41.7014 | 0.7253 | 4 | 1 | 19 | 51.8 |
N=C1NC2=C(CC=CO2)S1 | N=c1[nH]c2c(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)CC=CO2 | 154.194 | 37.9964 | 1.00427 | 3 | 2 | 16 | 48.87 |
CC1CCOCS(=O)(=O)O1 | CC1CCOCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)COCCCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CCS(=O)(=O)CCON=C | C=NOCCS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 165.214 | 39.8288 | 0.0533 | 4 | 0 | 21 | 55.73 | |
CCOC(C)S(=O)(=O)OC | CCOC(C)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 168.214 | 37.0168 | 0.3451 | 4 | 0 | 22 | 52.6 | |
CC(=C)OC1=C(N)N=NS1 | C=C(C)Oc1snnc1N | false | CC(C)CC1CCCC1C | c1csnn1 | 157.198 | 39.7634 | 1.0327 | 5 | 1 | 17 | 61.03 |
CC1(NC1S(C)(=O)=O)C#C | C#CC1(C)NC1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 159.21 | 39.0055 | -0.6478 | 3 | 1 | 19 | 56.08 |
CC1=CC(Cl)=C2C(N)CN12 | Cc1cc(Cl)c2n1CC2N | false | CC1CC(C)C2C(C)CC12 | c1cc2n(c1)CC2 | 156.616 | 41.1074 | 1.46332 | 2 | 1 | 19 | 30.95 |
CC1CS(=O)(=O)C(=O)C1=C | C=C1C(=O)S(=O)(=O)CC1C | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)C1=O | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
CN1C2CC1(C)CS2(=O)=O | CN1C2CC1(C)CS2(=O)=O | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)CC2CC1N2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
O=C1NC2C1C=CS2(=O)=O | O=C1NC2C1C=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1NC2C1C=CS2(=O)=O | 159.166 | 33.4805 | -0.9994 | 3 | 1 | 15 | 63.24 |
CC1=C(CC#N)C(Cl)=CS1 | Cc1scc(Cl)c1CC#N | false | CCCC1C(C)CCC1C | c1ccsc1 | 171.652 | 43.383 | 2.776 | 2 | 0 | 16 | 23.79 |
CN(C)C(C#C)S(C)(=O)=O | C#CC(N(C)C)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 161.226 | 41.1518 | -0.4481 | 3 | 0 | 21 | 37.38 | |
CC1=C2SC=C(O)N2C=C1 | Cc1ccn2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CNC(=S)NCC(C)CN | CNC(=S)NCC(C)CN | true | CCC(C)CCC(C)CC | 161.274 | 47.8788 | -0.3249 | 2 | 3 | 25 | 50.08 | |
CC12CC(CC1=C)S2(=O)=O | C=C1CC2CC1(C)S2(=O)=O | false | CC1CC2CC1(C)C2(C)C | C=C1CC2CC1S2(=O)=O | 158.222 | 39.4868 | 0.8921 | 2 | 0 | 20 | 34.14 |
NC1=CN=CC(CO)=C1Cl | Nc1cncc(CO)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
CN(C)CCC1=NN=CS1 | CN(C)CCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 157.242 | 42.167 | 0.6422 | 4 | 0 | 21 | 29.02 |
CC#CCS(=O)(=O)C(C)C | CC#CCS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 160.238 | 42.3728 | 0.8329 | 2 | 0 | 22 | 34.14 | |
CS(=O)(=O)C=C1CCCN1 | CS(=O)(=O)C=C1CCCN1 | true | CC(C)(C)CC1CCCC1 | C=C1CCCN1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
C=CCON1SN=CC1=N | C=CCOn1sncc1=N | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 157.198 | 37.6027 | 0.03867 | 5 | 1 | 17 | 50.9 |
CCC1=C(SN=C1N)C=C | C=Cc1snc(N)c1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.238 | 45.9954 | 1.9307 | 3 | 1 | 20 | 38.91 |
OCC1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1CO | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 157.194 | 40.9535 | 0.5717 | 3 | 2 | 17 | 53.09 |
CNC1=CC(C=NN)=CS1 | CNc1cc(C=NN)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.226 | 45.6471 | 1.0824 | 4 | 2 | 19 | 50.41 |
CC1CC2=CSN=C2NN1 | CC1Cc2csnc2NN1 | false | CC1CCC2CCCC2C1 | c1snc2c1CCNN2 | 155.226 | 42.0384 | 1.0042 | 4 | 2 | 19 | 36.95 |
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