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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC1CC(O)S1(=O)=O | CCNC1CC(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
CC(N)(C=C)C1=CC=NS1 | C=CC(C)(N)c1ccns1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 154.238 | 43.8504 | 1.503 | 3 | 1 | 20 | 38.91 |
CC1=CN(SC1=O)N1CC1 | Cc1cn(N2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1ccn(N2CC2)s1 | 156.21 | 41.267 | 0.16982 | 4 | 0 | 18 | 25.01 |
NC1CC=CC2=CSN=C12 | NC1CC=Cc2csnc21 | false | CC1CCCC2CCCC12 | C1=Cc2csnc2CC1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CC=C1CCS(=O)(=O)NC1 | CC=C1CCS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | C=C1CCS(=O)(=O)NC1 | 161.226 | 40.1635 | 0.2558 | 2 | 1 | 21 | 46.17 |
COC1=CC2=C(OC=N2)S1 | COc1cc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
OC1=CC2=C(NC1)C=CS2 | OC1=Cc2sccc2NC1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2NC1 | 153.206 | 43.4145 | 2.0725 | 3 | 2 | 17 | 32.26 |
C=C1NC(=S)NCC2CC12 | C=C1NC(=S)NCC2CC12 | true | CC1CCC2CC2C(C)C1 | C=C1NC(=S)NCC2CC12 | 154.238 | 44.4734 | 0.6139 | 1 | 2 | 20 | 24.06 |
CCCC1=C(O)SC=C1Cl | CCCc1c(Cl)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 176.668 | 44.9888 | 3.0596 | 2 | 1 | 19 | 20.23 |
CS(=O)(=O)NC(CO)C#C | C#CC(CO)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 163.198 | 37.6863 | -1.4703 | 3 | 2 | 19 | 66.4 | |
COC=CC1=C(N)C=CS1 | COC=Cc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 44.7744 | 1.9474 | 3 | 1 | 19 | 35.25 |
OC1COC1C1=CSC=N1 | OC1COC1c1cscn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCO2)cs1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 42.35 |
COCC1=C(C)SC=C1O | COCc1c(O)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 158.222 | 41.4338 | 1.90852 | 3 | 1 | 20 | 29.46 |
C1OC11COC2=CSN=C12 | c1snc2c1OCC21CO1 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1OCC21CO1 | 155.178 | 35.239 | 0.761 | 4 | 0 | 15 | 34.65 |
CC1=C(O)C(CC=O)=NS1 | Cc1snc(CC=O)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.194 | 38.2838 | 0.89852 | 4 | 1 | 17 | 50.19 |
CC(C#C)C1=CSC(N)=C1 | C#CC(C)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 45.9794 | 2.067 | 2 | 1 | 19 | 26.02 |
OC1=CC(=CS1)C#CC=O | O=CC#Cc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.174 | 38.9258 | 1.0041 | 3 | 1 | 14 | 37.3 |
O=C1CC2=NSC=C2NN1 | O=C1Cc2nscc2NN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2nscc2NN1 | 155.182 | 37.5834 | 0.1423 | 4 | 2 | 15 | 54.02 |
CC1=C(C(=O)SN1)[N+]([O-])=O | Cc1[nH]sc(=O)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | O=c1cc[nH]s1 | 160.154 | 36.3311 | 0.65302 | 4 | 1 | 14 | 76 |
CC(C)N=C1NC(N)=CS1 | CC(C)N=c1[nH]c(N)cs1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 43.7811 | 0.9675 | 3 | 2 | 21 | 54.17 |
CNC(=O)C1=CN=C(N)S1 | CNC(=O)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.9166 | 0.0849 | 4 | 2 | 17 | 68.01 |
NN1CC2CC(O2)S1(=O)=O | NN1CC2CC(O2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)NCC2CC1O2 | 164.186 | 33.0912 | -1.3795 | 4 | 1 | 18 | 72.63 |
O=CC=C1CNC(=S)NC1 | O=CC=C1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | C=C1CNC(=S)NC1 | 156.21 | 42.7504 | -0.4106 | 2 | 2 | 18 | 41.13 |
CCC(C)CONC(N)=S | CCC(C)CONC(N)=S | true | CCC(C)CCCC(C)C | 162.258 | 45.3281 | 0.7973 | 2 | 2 | 24 | 47.28 | |
NCCC1CNS(=O)(=O)N1 | NCCC1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 165.218 | 37.5176 | -1.8586 | 3 | 3 | 21 | 84.22 |
OC1=CC=CC(C=C)=C1Cl | C=Cc1cccc(O)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 154.596 | 43.2078 | 2.6886 | 1 | 1 | 17 | 20.23 |
NC1CNC2=C1SC(=O)N2 | NC1CNc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCN2 | 157.198 | 40.3578 | -0.1383 | 4 | 3 | 17 | 70.91 |
NN=CCC1=CC(Cl)=CN1 | NN=CCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 42.1861 | 1.1551 | 2 | 2 | 18 | 54.17 |
CC1=CSC(=C1)C(C)(C)C | Cc1csc(C(C)(C)C)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 154.278 | 47.756 | 3.35402 | 1 | 0 | 24 | 0 |
COCS(=O)(=O)C=C(C)C | COCS(=O)(=O)C=C(C)C | true | CCCC(C)(C)CC(C)C | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
S=C1NC2CC(C2)(N1)C#C | C#CC12CC(C1)NC(=S)N2 | false | CCC12CC(C)CC(C1)C2 | S=C1NC2CC(C2)N1 | 152.222 | 43.4554 | -0.0015 | 1 | 2 | 18 | 24.06 |
CC1(O)C2CS(=O)(=O)NC12 | CC1(O)C2CS(=O)(=O)NC21 | false | CC1(C)CC2C(C1)C2(C)C | O=S1(=O)CC2CC2N1 | 163.198 | 34.8243 | -1.3312 | 3 | 2 | 19 | 66.4 |
OC1=C(C=C)C(=NS1)C#C | C#Cc1nsc(O)c1C=C | false | CCC1CCC(C)C1CC | c1cnsc1 | 151.19 | 41.8048 | 1.473 | 3 | 1 | 15 | 33.12 |
CC(C)NCS(=O)(=O)C=C | C=CS(=O)(=O)CNC(C)C | false | CCC(C)(C)CCC(C)C | 163.242 | 42.2555 | 0.5002 | 3 | 1 | 23 | 46.17 | |
NC1=C(Cl)C(CC=O)=CS1 | Nc1scc(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.64 | 43.5094 | 1.7251 | 3 | 1 | 16 | 43.09 |
CC1OC1C1=CSN=C1N | CC1OC1c1csnc1N | false | CC1CCCC1C1CC1C | c1nscc1C1CO1 | 156.21 | 39.8144 | 1.1851 | 4 | 1 | 18 | 51.44 |
CC(C)NN=CS(O)(=O)=O | CC(C)NN=CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 166.202 | 38.3123 | -0.1845 | 4 | 2 | 20 | 78.76 | |
CC1CC2CCS(=O)(=O)C12 | CC1CC2CCS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)CCC2CCC21 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
NC(=O)C1=C(N)SC=C1N | NC(=O)c1c(N)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.198 | 41.6617 | 0.0114 | 4 | 3 | 17 | 95.13 |
OS(=O)(=O)C12CC(C1)CO2 | O=S(=O)(O)C12CC(CO1)C2 | false | CC(C)(C)C12CCC(C1)C2 | C1OC2CC1C2 | 164.182 | 32.9556 | 0.0107 | 3 | 1 | 18 | 63.6 |
O=CC1CCNNS1(=O)=O | O=CC1CCNNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNN1 | 164.186 | 34.5272 | -1.6184 | 4 | 2 | 18 | 75.27 |
S1C=CC=C1C1=NC=CS1 | c1csc(-c2nccs2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2nccs2)c1 | 167.258 | 45.427 | 2.8716 | 3 | 0 | 15 | 12.89 |
CC=CN1CC(=O)NC1=S | CC=CN1CC(=O)NC1=S | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CC1C=CCC2=C1SC=N2 | CC1C=CCc2ncsc21 | false | CC1CCCC2CCCC12 | C1=CCc2scnc2C1 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
O=C1NNC2CS(=O)(=O)C12 | O=C1NNC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1NNC2CS(=O)(=O)C12 | 162.17 | 32.6412 | -2.2136 | 4 | 2 | 16 | 75.27 |
NC1CC11COS(=O)(=O)C1 | NC1CC12COS(=O)(=O)C2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CC2(CC2)CO1 | 163.198 | 34.7642 | -0.9362 | 4 | 1 | 19 | 69.39 |
CCC(C)C=CS(O)(=O)=O | CCC(C)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 164.226 | 40.1436 | 1.434 | 2 | 1 | 22 | 54.37 | |
OCC#CC1CCS1(=O)=O | O=S1(=O)CCC1C#CCO | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 160.194 | 37.0536 | -0.8308 | 3 | 1 | 18 | 54.37 |
CC12CC1NS(=O)(=O)C2=O | CC12CC1NS(=O)(=O)C2=O | true | CC1C(C)(C)CC2CC21C | O=C1C2CC2NS1(=O)=O | 161.182 | 33.5745 | -0.7754 | 3 | 1 | 17 | 63.24 |
CCCC1=C(C=O)C=CS1 | CCCc1sccc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 43.7015 | 2.5131 | 2 | 0 | 20 | 17.07 |
CN(C1CC1)S(=O)(=O)CN | CN(C1CC1)S(=O)(=O)CN | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.4 |
NN=C1C2CC2OS1(=O)=O | NN=C1C2CC2OS1(=O)=O | true | CCC1C2CC2CC1(C)C | N=C1C2CC2OS1(=O)=O | 162.17 | 33.5222 | -0.9929 | 5 | 1 | 16 | 81.75 |
CC1C2CS(=O)(=O)CC1O2 | CC1C2CS(=O)(=O)CC1O2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)CC2CC(C1)O2 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
CC1=CC(Cl)=CN=C1C#C | C#Cc1ncc(Cl)cc1C | false | CCC1CCC(C)CC1C | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
CCN=C1N(N)SC=C1O | CCN=c1c(O)csn1N | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 159.214 | 40.2282 | -0.1104 | 5 | 2 | 19 | 63.54 |
NS(=O)(=O)NCC(=C)C#N | C=C(C#N)CNS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.186 | 35.8629 | -1.14072 | 3 | 2 | 17 | 95.98 | |
COC1=C2CC(C)C2=CS1 | COc1scc2c1CC2C | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 154.234 | 42.99 | 2.4163 | 2 | 0 | 20 | 9.23 |
OS(=O)(=O)C1C=COC=C1 | O=S(=O)(O)C1C=COC=C1 | false | CC(C)(C)C1CCCCC1 | C1=COC=CC1 | 162.166 | 34.7016 | 0.3004 | 3 | 1 | 16 | 63.6 |
ClC1=C(C=C)C(=O)OC=C1 | C=Cc1c(Cl)ccoc1=O | false | CCC1C(C)CCCC1C | O=c1cccco1 | 156.568 | 40.079 | 1.9362 | 2 | 0 | 15 | 30.21 |
CNC(=S)N(N)CC1CO1 | CNC(=S)N(N)CC1CO1 | true | CCC(C)C(C)CC1CC1 | C1CO1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 53.82 |
CNN=C1SC=C(S1)C=C | C=Cc1csc(=NNC)s1 | false | CCCC1CCC(CC)C1 | N=c1sccs1 | 172.278 | 46.9097 | 1.4877 | 4 | 1 | 18 | 24.39 |
NC1C2NC(=S)NCC12O | NC1C2NC(=S)NCC12O | true | CC1CCC2(C)C(C)C2C1 | S=C1NCC2CC2N1 | 159.214 | 40.4496 | -2.0953 | 3 | 4 | 19 | 70.31 |
CC1=CN=C2N1SNC2=O | Cc1cnc2c(=O)[nH]sn12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sn2ccnc12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
NN=C1OCC2=CSN=C12 | NN=C1OCc2csnc21 | false | CCC1CCC2CCCC12 | N=C1OCc2csnc21 | 155.182 | 37.6274 | 0.2936 | 5 | 1 | 15 | 60.5 |
O=CCOS(=O)(=O)CC#C | C#CCS(=O)(=O)OCC=O | false | CCCCC(C)(C)CCC | 162.166 | 34.6358 | -0.8351 | 4 | 0 | 16 | 60.44 | |
C=C(C#C)C1=NSC(=O)S1 | C#CC(=C)c1nsc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1scns1 | 169.23 | 44.128 | 1.2112 | 4 | 0 | 13 | 29.96 |
CC1C(C=O)C1S(C)(=O)=O | CC1C(C=O)C1S(C)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 162.21 | 37.3498 | -0.1356 | 3 | 0 | 20 | 51.21 |
C=NOS(=O)(=O)NCC#C | C#CCNS(=O)(=O)ON=C | false | CCCCC(C)(C)CCC | 162.17 | 36.3895 | -0.9138 | 4 | 1 | 16 | 67.76 | |
ON1C2CC2CNS1(=O)=O | O=S1(=O)NCC2CC2N1O | false | CC1C2CC2CCC1(C)C | O=S1(=O)NCC2CC2N1 | 164.186 | 32.443 | -1.0859 | 3 | 2 | 18 | 69.64 |
CC1=NSN=C1OCC#C | C#CCOc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 154.194 | 38.974 | 0.85852 | 4 | 0 | 16 | 35.01 |
CC1=C2N=CSC2=C(N)O1 | Cc1oc(N)c2scnc12 | false | CC1CC(C)C2CCCC12 | c1nc2cocc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC1=NSC=C1C#CC#N | Cc1nscc1C#CC#N | false | CCCCC1CCCC1C | c1cnsc1 | 148.19 | 39.342 | 1.3266 | 3 | 0 | 14 | 36.68 |
CC1=NSC(CCCN)=N1 | Cc1nsc(CCCN)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.242 | 42.0214 | 0.73782 | 4 | 1 | 21 | 51.8 |
CN1C=CS(=O)(=O)C1=NO | CN1C=CS(=O)(=O)C1=NO | true | CCC1C(C)CCC1(C)C | N=C1NC=CS1(=O)=O | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
CC(=CO)C1=CC(Cl)=CS1 | CC(=CO)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 174.652 | 45.6088 | 3.3203 | 2 | 1 | 17 | 20.23 |
N=CN=CNS(=O)(=O)C#C | C#CS(=O)(=O)NC=NC=N | false | CCCCCC(C)(C)CC | 159.17 | 38.1642 | -0.86813 | 3 | 2 | 15 | 82.38 | |
OCC1CC2=CSC(=N)N12 | N=c1scc2n1C(CO)C2 | false | CCC1CC2CCC(C)C12 | N=c1scc2n1CC2 | 156.21 | 37.9905 | 0.11857 | 4 | 2 | 18 | 49.01 |
NC(=S)NC(=O)N1CCC1 | NC(=S)NC(=O)N1CCC1 | true | CC(C)CC(C)C1CCC1 | C1CNC1 | 159.214 | 41.5071 | -0.3547 | 2 | 2 | 19 | 58.36 |
C=C1C=CS(=O)(=O)NC1=O | C=C1C=CS(=O)(=O)NC1=O | true | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)NC1=O | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
CC1CN(C=N1)C(=S)NO | CC1CN(C(=S)NO)C=N1 | false | CCC(C)C1CCC(C)C1 | C1=NCCN1 | 159.214 | 42.1802 | -0.0175 | 3 | 2 | 19 | 47.86 |
NC1=C(C=C)C(O)=C(O)S1 | C=Cc1c(N)sc(O)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.194 | 42.152 | 1.3845 | 4 | 3 | 17 | 66.48 |
CC1C2NC(=S)N(N)C12C | CC1C2NC(=S)N(N)C12C | true | CC1CC2C(C)C2(C)C1C | S=C1NC2CC2N1 | 157.242 | 43.1171 | -0.1728 | 2 | 2 | 21 | 41.29 |
O=C1NCC2CNC(=S)N12 | O=C1NCC2CNC(=S)N12 | true | CC1CCC2CCC(C)C12 | O=C1NCC2CNC(=S)N12 | 157.198 | 39.6264 | -0.7317 | 2 | 2 | 17 | 44.37 |
NC=C1C=NC2=C1SC=N2 | NC=C1C=Nc2ncsc21 | false | CCC1CCC2CCCC12 | C=C1C=Nc2ncsc21 | 151.194 | 42.4304 | 1.1586 | 4 | 1 | 15 | 51.27 |
CC1=C2OCC(=C)C2=CS1 | C=C1COc2c1csc2C | false | CC1CCC2C(C)CCC12 | C=C1COc2cscc21 | 152.218 | 43.585 | 2.46212 | 2 | 0 | 18 | 9.23 |
O=CC1=CSC=C1N1CC1 | O=Cc1cscc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 153.206 | 41.9195 | 1.3806 | 3 | 0 | 17 | 20.08 |
CC1=CC(CCC=O)=CS1 | Cc1cc(CCC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 43.441 | 2.18802 | 2 | 0 | 20 | 17.07 |
CC1=CSN=C1C(=C)C#C | C#CC(=C)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CC1=CSC(C2CO2)=C1O | Cc1csc(C2CO2)c1O | false | CC1CCC(C2CC2)C1C | c1csc(C2CO2)c1 | 156.206 | 39.4138 | 1.83342 | 3 | 1 | 18 | 32.76 |
NC1=C2CCCNC2=NS1 | Nc1snc2c1CCCN2 | false | CC1CCC2CCCCC12 | c1snc2c1CCCN2 | 155.226 | 43.3371 | 1.0834 | 4 | 2 | 19 | 50.94 |
CC=C1CNNS(=O)(=O)N1 | CC=C1CNNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | C=C1CNNS(=O)(=O)N1 | 163.202 | 36.9509 | -1.1676 | 3 | 3 | 19 | 70.23 |
C=C1CNC(=N)S(=O)(=O)O1 | C=C1CNC(=N)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)C1 | C=C1CNC(=N)S(=O)(=O)O1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
NS(=O)(=O)CC1OCC=C1 | NS(=O)(=O)CC1C=CCO1 | false | CC(C)(C)CC1CCCC1 | C1=CCOC1 | 163.198 | 36.8542 | -0.7701 | 3 | 1 | 19 | 69.39 |
CC1(CNC1)NS(C)(=O)=O | CC1(NS(C)(=O)=O)CNC1 | false | CC(C)(C)CC1(C)CCC1 | C1CNC1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CC1CN1C=NS(C)(=O)=O | CC1CN1C=NS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 162.214 | 39.5038 | -0.3216 | 2 | 0 | 20 | 49.51 |
CC(C=O)C1=NC=C(C)S1 | Cc1cnc(C(C)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 41.33 | 1.75392 | 3 | 0 | 19 | 29.96 |
CCNN(C)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)NCC | false | CCCC(C)C(C)(C)CC | 162.214 | 39.1925 | -0.6368 | 3 | 1 | 20 | 49.41 | |
OCC1CC1C1=CSC=N1 | OCC1CC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)cs1 | 155.222 | 40.0478 | 1.2389 | 3 | 1 | 19 | 33.12 |
N=CN1SC(C=O)=CC1=N | N=Cn1sc(C=O)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 155.182 | 37.7329 | 0.29674 | 5 | 2 | 15 | 69.7 |
CN1C(=N)OC2=NSC=C12 | Cn1c(=N)oc2nscc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2csnc2o1 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
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