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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC1=C(N)C(CO)=C(S1)C=C | C=Cc1sc(CCC)c(N)c1CO | false | CCCC1CC(CC)C(CC)C1C | c1ccsc1 | 197.303 | 58.7402 | 2.4181 | 3 | 2 | 28 | 46.25 |
CNC1CN(OS1(=O)=O)C(=O)CN | CNC1CN(C(=O)CN)OS1(=O)=O | false | CCC(C)C1CC(CC)C(C)(C)C1 | O=S1(=O)CCNO1 | 209.227 | 43.6199 | -2.4058 | 6 | 2 | 24 | 101.73 |
NCC1C2CC2CN1C1=CN=CS1 | NCC1C2CC2CN1c1cncs1 | false | CCC1C(C2CCCC2)CC2CC21 | c1ncc(N2CC3CC3C2)s1 | 195.291 | 53.8994 | 0.9265 | 4 | 1 | 26 | 42.15 |
CC1OC2=C(SN=C2C1C#N)C=O | CC1Oc2c(nsc2C=O)C1C#N | false | CCC1CCC2C(CC)C(C)CC12 | c1snc2c1OCC2 | 194.215 | 45.9455 | 1.34368 | 5 | 0 | 19 | 62.98 |
CC1(CC1)C1ONC(=S)N(O)C1=C | C=C1C(C2(C)CC2)ONC(=S)N1O | false | CC1CCC(C2(C)CC2)C(C)C1C | C=C1NC(=S)NOC1C1CC1 | 200.263 | 50.7132 | 1.1797 | 3 | 2 | 25 | 44.73 |
CNN(CC=O)C=NS(=O)(=O)CO | CNN(C=NS(=O)(=O)CO)CC=O | false | CCCC(CC)CCC(C)(C)CC | 209.227 | 46.3273 | -2.0704 | 5 | 2 | 24 | 99.07 | |
ON=C1CCC2(CN2)S(=O)(=O)C=C1 | O=S1(=O)C=CC(=NO)CCC12CN2 | false | CCC1CCC(C)(C)C2(CC1)CC2 | N=C1C=CS(=O)(=O)C2(CC1)CN2 | 202.235 | 47.249 | -0.1616 | 5 | 2 | 23 | 88.67 |
CN1CC2NC(C2S1(=O)=O)C(C)=C | C=C(C)C1NC2CN(C)S(=O)(=O)C21 | false | CC(C)C1CC2CC(C)C(C)(C)C21 | O=S1(=O)NCC2NCC21 | 202.279 | 50.8635 | -0.4533 | 3 | 1 | 27 | 49.41 |
COS(=O)(=O)NCC1(CN1)C=CC | CC=CC1(CNS(=O)(=O)OC)CN1 | false | CCCC1(CCC(C)(C)CC)CC1 | C1CN1 | 206.267 | 49.4792 | -0.6147 | 4 | 2 | 27 | 77.34 |
CC1CC(NN)=NC2=CSN=C2O1 | CC1CC(NN)=Nc2csnc2O1 | false | CCC1CC(C)CC2CCCC2C1 | C1=Nc2csnc2OCC1 | 198.251 | 51.2391 | 0.8074 | 6 | 2 | 23 | 72.53 |
CCC1=CCN(C1C(C)O)C(N)=S | CCC1=CCN(C(N)=S)C1C(C)O | false | CCC1CCC(C(C)C)C1C(C)C | C1=CCNC1 | 200.307 | 57.3342 | 0.6314 | 2 | 2 | 29 | 49.49 |
CCC1C(C)C1(C(C)C)S(O)(=O)=O | CCC1C(C)C1(C(C)C)S(=O)(=O)O | false | CCC1C(C)C1(C(C)C)C(C)(C)C | C1CC1 | 206.307 | 52.0626 | 1.9449 | 2 | 1 | 31 | 54.37 |
OCC(=O)C1=C(C=CC=C)C=CS1 | C=CC=Cc1ccsc1C(=O)CO | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 194.255 | 54.9663 | 2.1223 | 3 | 1 | 23 | 37.3 |
CCN1CCN(C(=NN)C#C)C1=S | C#CC(=NN)N1CCN(CC)C1=S | false | CCC1CCC(C(CC)CC)C1C | S=C1NCCN1 | 196.279 | 57.0064 | -0.1858 | 3 | 1 | 25 | 44.86 |
CC1=COC=NS(=O)(=O)C1=CCO | CC1=COC=NS(=O)(=O)C1=CCO | true | CCCC1C(C)CCCCC1(C)C | C=C1C=COC=NS1(=O)=O | 203.219 | 47.4226 | 0.1547 | 4 | 1 | 22 | 75.96 |
NCC=NOCC1=C(C=C)C=CS1 | C=Cc1ccsc1CON=CCN | false | CCCCCCC1CCCC1CC | c1ccsc1 | 196.275 | 56.7454 | 1.8522 | 4 | 1 | 25 | 47.61 |
CC1CCC2=C(NC1)C(C)=C(O)S2 | Cc1c(O)sc2c1NCC(C)CC2 | false | CC1CCC2CC(C)C(C)C2CC1 | c1cc2c(s1)CCCCN2 | 197.303 | 56.6955 | 2.75632 | 3 | 2 | 28 | 32.26 |
CCC1=C(SC=C1)C(C)CNN=C | C=NNCC(C)c1sccc1CC | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 196.319 | 59.6637 | 2.6192 | 3 | 1 | 29 | 24.39 |
CN=C1NCCC2=C1C(Cl)=CN2O | CN=C1NCCc2c1c(Cl)cn2O | false | CCC1CCCC2C(C)CC(C)C12 | N=C1NCCc2[nH]ccc21 | 199.641 | 50.7942 | 0.9009 | 3 | 2 | 23 | 49.55 |
ClC1=C2CNCC(=O)C=CN2N=C1 | O=C1C=Cn2ncc(Cl)c2CNC1 | false | CC1CCCC2C(C)CCC2CC1 | O=C1C=Cn2nccc2CNC1 | 197.625 | 49.2807 | 0.6795 | 4 | 1 | 21 | 46.92 |
O=C1CCS(=O)(=O)C11COCC=C1 | O=C1CCS(=O)(=O)C12C=CCOC2 | false | CC1CCC(C)(C)C12CCCCC2 | O=C1CCS(=O)(=O)C12C=CCOC2 | 202.231 | 46.1008 | -0.3008 | 4 | 0 | 23 | 60.44 |
CC#CC1OCC(O)(C#N)S1(=O)=O | CC#CC1OCC(O)(C#N)S1(=O)=O | true | CCCC1CCC(C)(CC)C1(C)C | O=S1(=O)CCOC1 | 201.203 | 42.6726 | -1.00702 | 5 | 1 | 20 | 87.39 |
O=S1(=O)CC2CC1CC1CCC1N2 | O=S1(=O)CC2CC1CC1CCC1N2 | true | CC1(C)CC2CC3CCC3CC1C2 | O=S1(=O)CC2CC1CC1CCC1N2 | 201.291 | 50.2445 | 0.314 | 3 | 1 | 28 | 46.17 |
CC1=CSN=C1OC1=C(O)OC=C1 | Cc1csnc1Oc1ccoc1O | false | CC1CCCC1CC1CCCC1C | c1cc(Oc2ccsn2)co1 | 197.215 | 47.2978 | 2.54242 | 5 | 1 | 20 | 55.49 |
N#CC1=C(OC2=NC=CS2)OC=N1 | N#Cc1ncoc1Oc1nccs1 | false | CCC1CCCC1CC1CCCC1 | c1csc(Oc2cnco2)n1 | 193.187 | 43.406 | 1.79508 | 6 | 0 | 16 | 71.94 |
CCN1C(C=C)C(=C)NC(=S)N1C | C=CC1C(=C)NC(=S)N(C)N1CC | false | CCC1C(C)CC(C)C(C)C1CC | C=C1CNNC(=S)N1 | 197.307 | 59.0017 | 1.1115 | 2 | 1 | 28 | 18.51 |
NC(CO)C1(CC1)C(=C)S(O)(=O)=O | C=C(C1(C(N)CO)CC1)S(=O)(=O)O | false | CCC(C)C1(C(C)C(C)(C)C)CC1 | C1CC1 | 207.251 | 47.4168 | -0.5123 | 4 | 3 | 26 | 100.62 |
NN=CN(N)S(=O)(=O)C#CCC#C | C#CCC#CS(=O)(=O)N(N)C=NN | false | CCCCCC(C)(C)C(C)CCC | 200.223 | 48.8516 | -1.6219 | 5 | 2 | 21 | 101.78 | |
CC1=NOC2C3=C(Cl)C=NN3C12C | CC1=NOC2c3c(Cl)cnn3C12C | false | CC1CCC2C1C1CCC(C)C21C | C1=NOC2c3ccnn3C12 | 197.625 | 47.82 | 1.7125 | 4 | 0 | 21 | 39.41 |
CC(C)(C)S(=O)(=O)C1=CNSC1=N | CC(C)(C)S(=O)(=O)c1c[nH]sc1=N | false | CC1CCCC1C(C)(C)C(C)(C)C | N=c1cc[nH]s1 | 220.319 | 51.4632 | 1.12787 | 4 | 2 | 25 | 73.78 |
C=NNCC1=CC2CC(O1)S2(=O)=O | C=NNCC1=CC2CC(O1)S2(=O)=O | true | CCCCC1CC2CC(C1)C2(C)C | O=S1(=O)C2C=COC1C2 | 202.235 | 47.8325 | -0.3811 | 5 | 1 | 23 | 67.76 |
CC#CC(NNC(N)=S)C(C)CO | CC#CC(NNC(N)=S)C(C)CO | true | CCCC(CCC(C)C)C(C)CC | 201.295 | 56.5446 | -0.6555 | 3 | 4 | 28 | 70.31 | |
CS(=O)(=O)C1=C(N)C(=C)C2CC1C2 | C=C1C(N)=C(S(C)(=O)=O)C2CC1C2 | false | CC1C2CC(C2)C(C(C)(C)C)C1C | C=C1C=CC2CC1C2 | 199.275 | 51.4112 | 0.7973 | 3 | 1 | 26 | 60.16 |
CC1(C)CN2C1CN=CNS2(=O)=O | CC1(C)CN2C1CN=CNS2(=O)=O | true | CC1(C)CCCCC2C1CC2(C)C | O=S1(=O)NC=NCC2CCN21 | 203.267 | 49.6895 | -0.4269 | 3 | 1 | 26 | 61.77 |
O1C=COC(=CC2=CSN=C2)C=C1 | C1=COC(=Cc2cnsc2)C=CO1 | false | C1CCCC(CC2CCCC2)CC1 | C1=COC(=Cc2cnsc2)C=CO1 | 193.227 | 50.541 | 2.5157 | 4 | 0 | 20 | 31.35 |
NCC(C=C)C1=C(C=NS1)[N+]([O-])=O | C=CC(CN)c1sncc1[N+](=O)[O-] | false | CCC(CC)C1CCCC1C(C)C | c1cnsc1 | 199.235 | 50.7608 | 1.2796 | 5 | 1 | 22 | 82.05 |
CC1=NSC=C1C1C(O)C1C=NN | Cc1nscc1C1C(O)C1C=NN | false | CCCC1C(C)C1C1CCCC1C | c1nscc1C1CC1 | 197.263 | 51.7682 | 0.47032 | 5 | 2 | 24 | 71.5 |
CC(C(=C)C(N)=O)C(=O)NC(N)=S | C=C(C(N)=O)C(C)C(=O)NC(N)=S | false | CC(C)CC(C)C(C)C(C)C(C)C | 201.251 | 52.4265 | -0.9762 | 3 | 3 | 24 | 98.21 | |
CN(C)S(=O)(=O)N(C(C)=C)C(C)=N | C=C(C)N(C(C)=N)S(=O)(=O)N(C)C | false | CC(C)C(C(C)C)C(C)(C)C(C)C | 205.283 | 52.6605 | 0.62557 | 3 | 1 | 28 | 64.47 | |
CC1(C2CNC(=S)N12)C(C=O)=NO | CC1(C(C=O)=NO)C2CNC(=S)N21 | false | CCC(CC)C1(C)C2CCC(C)C21 | S=C1NCC2CN12 | 199.235 | 49.9182 | -0.6535 | 4 | 2 | 22 | 64.7 |
CS(=O)(=O)C1=CN=CNN=CCC1 | CS(=O)(=O)C1=CN=CNN=CCC1 | true | CC(C)(C)C1CCCCCCCC1 | C1=CN=CNN=CCC1 | 201.251 | 52.2805 | 0.2699 | 5 | 1 | 24 | 70.89 |
S=C1NNCC2N1C=C1CCC=C21 | S=C1NNCC2C3=CCCC3=CN12 | false | CC1CCCC2C1CC1CCCC12 | S=C1NNCC2C3=CCCC3=CN12 | 193.275 | 54.7634 | 0.6674 | 2 | 2 | 24 | 27.3 |
CNS(=O)(=O)C(OC)=CCOC=C | C=COCC=C(OC)S(=O)(=O)NC | false | CCCCCC(CC)C(C)(C)CC | 207.251 | 49.2205 | 0.1835 | 4 | 1 | 26 | 64.63 | |
CN1CC11CCC(C=C1)S(N)(=O)=O | CN1CC12C=CC(S(N)(=O)=O)CC2 | false | CC1CC12CCC(C(C)(C)C)CC2 | C1=CC2(CCC1)CN2 | 202.279 | 50.6302 | -0.3223 | 3 | 1 | 27 | 63.17 |
CC1OS(=O)(=O)CCC2(CN2)C1C | CC1OS(=O)(=O)CCC2(CN2)C1C | true | CC1CC(C)(C)CCC2(CC2)C1C | O=S1(=O)CCC2(CCO1)CN2 | 205.279 | 48.8485 | 0.1031 | 4 | 1 | 28 | 65.31 |
CNC1C(N)CC(C)C2=C1SN=N2 | CNC1c2snnc2C(C)CC1N | false | CCC1C(C)CC(C)C2CCCC12 | C1CCc2snnc2C1 | 198.295 | 52.7171 | 0.6331 | 5 | 2 | 27 | 63.83 |
CC(=C)C(=N)N=C1SC=NN1C=C | C=Cn1ncsc1=NC(=N)C(=C)C | false | CCC1CCCC1CC(C)C(C)C | N=c1[nH]ncs1 | 194.263 | 54.5947 | 1.49917 | 4 | 1 | 23 | 54.03 |
COC1=NSC(C)=C1C(C)(O)C=O | COc1nsc(C)c1C(C)(O)C=O | false | CCC1CCC(C)C1C(C)(C)CC | c1cnsc1 | 201.247 | 49.0378 | 0.86652 | 5 | 1 | 24 | 59.42 |
NC(=S)N1CC2CC3CC(O)(C3)C12 | NC(=S)N1CC2CC3CC(O)(C3)C21 | false | CC(C)C1CC2CC3CC(C)(C3)C21 | C1NC2C1CC1CC2C1 | 198.291 | 53.0602 | 0.0752 | 2 | 2 | 27 | 49.49 |
OC=C1CC=CCC2=C1C(O)=CS2 | OC=C1CC=CCc2scc(O)c21 | false | CCC1CCCCC2CCC(C)C12 | C=C1CC=CCc2sccc21 | 194.255 | 54.0506 | 2.855 | 3 | 2 | 23 | 40.46 |
NC1=NSC2=C1CC1CC2C2NC12 | Nc1nsc2c1CC1CC2C2NC12 | false | CC1CCC2C1CC1CC2C2CC12 | c1nsc2c1CC1CC2C2NC12 | 193.275 | 51.7901 | 0.7253 | 4 | 2 | 24 | 60.85 |
CC1(N)CCC(O)C2=C1SC(=N)N2 | CC1(N)CCC(O)c2[nH]c(=N)sc21 | false | CC1CC2C(C)CCC(C)(C)C2C1 | N=c1[nH]c2c(s1)CCCC2 | 199.279 | 50.2576 | 0.55677 | 4 | 4 | 26 | 85.89 |
CCC1=C(Cl)C(N)=CC=C1NC=O | CCc1c(NC=O)ccc(N)c1Cl | false | CCCC1CCC(C)C(C)C1CC | c1ccccc1 | 198.653 | 54.9291 | 2.0529 | 2 | 2 | 24 | 55.12 |
CN(CC(=C)C=O)NC(=S)NC=C | C=CNC(=S)NN(C)CC(=C)C=O | false | CCCC(C)CC(C)CC(C)CC | 199.279 | 56.9004 | 0.1959 | 3 | 2 | 26 | 44.37 | |
OC1=C(NC=O)SC(=N1)C1CCC1 | O=CNc1sc(C2CCC2)nc1O | false | CCCC1CC(C2CCC2)CC1C | c1csc(C2CCC2)n1 | 198.247 | 50.0575 | 1.6845 | 4 | 2 | 23 | 62.22 |
CC12C(C#C)N1S(=O)(=O)C(N)C2=C | C#CC1N2C1(C)C(=C)C(N)S2(=O)=O | false | CCC1C2C(C)(C)C(C)C(C)C12C | C=C1CS(=O)(=O)N2CC12 | 198.247 | 48.9002 | -0.7531 | 3 | 1 | 23 | 63.17 |
CC1CC1(C)N(CCO)S(N)(=O)=O | CC1CC1(C)N(CCO)S(N)(=O)=O | true | CCCC(C(C)(C)C)C1(C)CC1C | C1CC1 | 208.283 | 49.085 | -0.7173 | 3 | 2 | 29 | 83.63 |
CCC1CC(CC=C)=COS1(=O)=O | C=CCC1=COS(=O)(=O)C(CC)C1 | false | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)CCC=CO1 | 202.275 | 51.5978 | 1.9751 | 3 | 0 | 27 | 43.37 |
CC=CC1=CC=C(C1)C1=NSC=C1 | CC=CC1=CC=C(c2ccsn2)C1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CCC(c2ccsn2)=C1 | 189.283 | 57.605 | 3.4327 | 2 | 0 | 24 | 12.89 |
CS(=O)(=O)C1(O)CC2CC2NC1=O | CS(=O)(=O)C1(O)CC2CC2NC1=O | true | CC1CC2CC2CC1(C)C(C)(C)C | O=C1CCC2CC2N1 | 205.235 | 44.4483 | -1.372 | 4 | 2 | 24 | 83.47 |
COS(=O)(=O)C1=C(N)C2OC2C1=C | C=C1C(S(=O)(=O)OC)=C(N)C2OC12 | false | CCC(C)(C)C1C(C)C2CC2C1C | C=C1C=CC2OC12 | 203.219 | 44.9432 | -0.5299 | 5 | 1 | 22 | 81.92 |
CC=NOCC1=NSN(C=C)C1=N | C=Cn1snc(CON=CC)c1=N | false | CCCCCC1CCC(CC)C1C | N=c1cns[nH]1 | 198.251 | 51.3007 | 1.04687 | 6 | 1 | 23 | 63.26 |
C=C1NC(=S)NN(C(=N)C#C)C1=O | C#CC(=N)N1NC(=S)NC(=C)C1=O | false | CCC(C)C1CC(C)CC(C)C1C | C=C1NC(=S)NNC1=O | 194.219 | 51.4151 | -0.66813 | 3 | 3 | 19 | 68.22 |
NC1C2C3CC(C3NC(N)=S)C12O | NC(=S)NC1C2CC1C1(O)C(N)C21 | false | CC(C)CC1C2CC1C1(C)C(C)C21 | C1C2CC1C1CC21 | 199.279 | 51.7213 | -1.4739 | 3 | 4 | 26 | 84.3 |
O=S1(=O)C=CNC2=CCOCCN12 | O=S1(=O)C=CNC2=CCOCCN21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)C=CNC2=CCOCCN21 | 202.235 | 46.8035 | -0.4358 | 4 | 1 | 23 | 58.64 |
CC(N)C1=C(SC=C1)N1C=NN=C1 | CC(N)c1ccsc1-n1cnnc1 | false | CC(C)C1CCCC1C1CCCC1 | c1csc(-n2cnnc2)c1 | 194.263 | 51.8384 | 1.3485 | 5 | 1 | 23 | 56.73 |
CC1=C(O)C2=C(S1)C=CCC(=O)N2 | Cc1sc2c(c1O)NC(=O)CC=C2 | false | CC1CCCC2CC(C)C(C)C2C1 | O=C1CC=Cc2sccc2N1 | 195.243 | 53.0015 | 2.11752 | 3 | 2 | 22 | 49.33 |
CC1NC(=S)N2C(CC3CC123)C#N | CC1NC(=S)N2C(C#N)CC3CC312 | false | CCC1CC2CC23C(C)CC(C)C13 | S=C1NCC23CC2CCN13 | 193.275 | 51.8907 | 0.61958 | 2 | 1 | 24 | 39.06 |
CN(N)C(=N)C1CC2=C(C)SN=C12 | Cc1snc2c1CC2C(=N)N(C)N | false | CC(C)C(C)C1CC2C(C)CCC21 | c1snc2c1CC2 | 196.279 | 52.9731 | 0.87399 | 4 | 2 | 25 | 66 |
CNC(C)S(=O)(=O)C=CC(=C)OC | C=C(C=CS(=O)(=O)C(C)NC)OC | false | CCC(C)CCC(C)(C)C(C)CC | 205.279 | 52.7305 | 0.6404 | 4 | 1 | 28 | 55.4 | |
CC1NN=C2SC(=O)NN2C(C)=C1 | CC1=CC(C)NN=C2SC(=O)NN12 | false | CC1CCC2CC(C)CC2C(C)C1 | O=C1NN2C=CCNN=C2S1 | 198.251 | 51.7514 | 0.8263 | 5 | 2 | 23 | 56.73 |
ClC1=C2CC(=O)CC=CCC1=NO2 | O=C1CC=CCc2noc(c2Cl)C1 | false | CC1CCCCC2CCC(C1)C2C | O=C1CC=CCc2cc(on2)C1 | 197.621 | 47.685 | 1.942 | 3 | 0 | 21 | 43.1 |
CC=C(ON1C=C(Cl)C=C1C)C#N | CC=C(C#N)On1cc(Cl)cc1C | false | CCC(CC)CC1CC(C)CC1C | c1cc[nH]c1 | 196.637 | 50.129 | 2.3059 | 3 | 0 | 22 | 37.95 |
NCCN1C(=N)SC(N2CC2)=C1O | N=c1sc(N2CC2)c(O)n1CCN | false | CCCC1C(C)CC(C2CC2)C1C | N=c1[nH]cc(N2CC2)s1 | 200.267 | 51.0959 | -0.48663 | 6 | 3 | 25 | 78.04 |
NNC(=S)N1CC(=CCC#C)C=N1 | C#CCC=C1C=NN(C(=S)NN)C1 | false | CCCCC1CCC(C(C)CC)C1 | C=C1C=NNC1 | 194.263 | 56.6521 | -0.0143 | 3 | 2 | 23 | 53.65 |
OC1CC2C(C1)C2C1=NC(=O)NS1 | O=c1nc(C2C3CC(O)CC32)s[nH]1 | false | CC1CCC(C2C3CC(C)CC32)C1 | O=c1nc(C2C3CCCC32)s[nH]1 | 198.247 | 47.6965 | 0.3157 | 4 | 2 | 23 | 65.98 |
CNC1=C(C)S(=O)(=O)C2(CO2)C1C | CNC1=C(C)S(=O)(=O)C2(CO2)C1C | true | CCC1C(C)C(C)(C)C2(CC2)C1C | O=S1(=O)C=CCC12CO2 | 203.263 | 48.5265 | 0.2283 | 4 | 1 | 26 | 58.7 |
OC1C2CC3CC(C3)ON2S1(=O)=O | O=S1(=O)C(O)C2CC3CC(C3)ON21 | false | CC1C2CC3CC(C3)CC2C1(C)C | O=S1(=O)CC2CC3CC(C3)ON21 | 205.235 | 42.7676 | -0.5673 | 4 | 1 | 24 | 66.84 |
NC1CC2(N)CC(C2)C2=C1SN=C2 | NC1CC2(N)CC(C2)c2cnsc21 | false | CC1CC2(C)CC(C2)C2CCCC12 | c1nsc2c1C1CC(CC2)C1 | 195.291 | 52.5528 | 1.1215 | 4 | 2 | 26 | 64.93 |
CC1=C(SC=C1C=CC=C)N1CC1 | C=CC=Cc1csc(N2CC2)c1C | false | CCCCC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 191.299 | 60.5 | 3.07572 | 2 | 0 | 26 | 3.01 |
ClC1=C(C#C)C2=CC=CN2NC1=O | C#Cc1c(Cl)c(=O)[nH]n2cccc12 | false | CCC1C(C)C(C)CC2CCCC21 | O=c1ccc2cccn2[nH]1 | 192.605 | 50.9627 | 1.2623 | 2 | 1 | 18 | 37.27 |
CC(NCS(=O)(=O)C=O)C1NC1C | CC(NCS(=O)(=O)C=O)C1NC1C | true | CCC(C)(C)CCC(C)C1CC1C | C1CN1 | 206.267 | 49.5207 | -1.1127 | 5 | 2 | 27 | 85.18 |
CNCC1(NC(=S)NC1=O)C1CO1 | CNCC1(C2CO2)NC(=S)NC1=O | false | CCCC1(C2CC2)CC(C)CC1C | O=C1NC(=S)NC1C1CO1 | 201.251 | 50.2741 | -1.6523 | 4 | 3 | 24 | 65.69 |
NC(=O)S(=O)(=O)C(N)=C(C=C)C#N | C=CC(C#N)=C(N)S(=O)(=O)C(N)=O | false | CCC(CC)C(C)C(C)(C)C(C)C | 201.207 | 45.5266 | -0.64022 | 5 | 2 | 20 | 127.04 | |
CC(C=NNCC#C)S(=O)(=O)CO | C#CCNN=CC(C)S(=O)(=O)CO | false | CCCCCCC(C)C(C)(C)CC | 204.251 | 50.7953 | -1.0519 | 5 | 2 | 25 | 78.76 | |
COC(=O)C1=CC2CCN2C(=S)N1 | COC(=O)C1=CC2CCN2C(=S)N1 | true | CCC(C)C1CC(C)C2CCC2C1 | S=C1NC=CC2CCN12 | 198.247 | 50.9437 | 0.0057 | 3 | 1 | 23 | 41.57 |
CC(CN)S(=O)(=O)NCCN1CC1 | CC(CN)S(=O)(=O)NCCN1CC1 | true | CCC(C)C(C)(C)CCCC1CC1 | C1CN1 | 207.299 | 51.8789 | -1.4314 | 4 | 2 | 30 | 75.2 |
NCC1C(O)C1C1=C(Cl)C(=O)SN1 | NCC1C(O)C1c1[nH]sc(=O)c1Cl | false | CCC1C(C)C1C1CCC(C)C1C | O=c1cc(C2CC2)[nH]s1 | 220.681 | 51.2419 | 0.1228 | 4 | 3 | 22 | 79.11 |
CCC1=CN=C(C(N)C=C)C(Cl)=C1 | C=CC(N)c1ncc(CC)cc1Cl | false | CCC1CCC(C(C)CC)C(C)C1 | c1ccncc1 | 196.681 | 55.7504 | 2.4832 | 2 | 1 | 26 | 38.91 |
O=C1C=COC11ONC(=S)N2CC12 | O=C1C=COC12ONC(=S)N1CC12 | false | CC1CCC2(CCCC2C)C2CC12 | O=C1C=COC12ONC(=S)N1CC12 | 198.203 | 45.2757 | -0.7004 | 4 | 1 | 19 | 50.57 |
CCC1=NC(=CO)C(=N)NS1(=O)=O | CCC1=NC(=CO)C(=N)NS1(=O)=O | true | CCC1CC(CC)C(C)(C)CC1C | C=C1N=CS(=O)(=O)NC1=N | 203.223 | 48.22 | 0.10457 | 5 | 3 | 22 | 102.61 |
OCC(C#N)C(=C)N1SC(=N)N=C1 | C=C(C(C#N)CO)n1cnc(=N)s1 | false | CCC(CC)C(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 196.235 | 47.4775 | 0.02685 | 6 | 2 | 21 | 85.69 |
OC12CC3OC(C=C1)C2(O)S3(=O)=O | O=S1(=O)C2CC3(O)C=CC(O2)C31O | false | CC12CCC3CC(C1)C(C)(C)C32C | O=S1(=O)C2CC3C=CC(O2)C31 | 204.203 | 41.2374 | -1.4807 | 5 | 2 | 21 | 83.83 |
CN(C=NN=C)C1=CC(C=O)=CS1 | C=NN=CN(C)c1cc(C=O)cs1 | false | CCCCC(C)C1CCC(CC)C1 | c1ccsc1 | 195.247 | 56.1505 | 1.6407 | 4 | 0 | 22 | 45.03 |
N=C(CNC1CC1)NC1=NSC=C1 | N=C(CNC1CC1)Nc1ccsn1 | false | CC(CCC1CC1)CC1CCCC1 | N=C(CNC1CC1)Nc1ccsn1 | 196.279 | 54.4881 | 1.28427 | 4 | 3 | 25 | 60.8 |
CCC1CCC2(O)CCC1S2(=O)=O | CCC1CCC2(O)CCC1S2(=O)=O | true | CCC1CCC2(C)CCC1C2(C)C | O=S1(=O)C2CCCC1CC2 | 204.291 | 49.9066 | 1.0722 | 3 | 1 | 29 | 54.37 |
CN=C1NC2(C)C3NC(=S)NC2C13 | CN=C1NC2(C)C3NC(=S)NC2C13 | true | CCC1CC2(C)C3CC(C)CC2C13 | N=C1NC2C3NC(=S)NC2C13 | 196.279 | 54.8351 | -0.7787 | 2 | 3 | 25 | 48.45 |
CC1(COC1)C1NNC2=NSN=C12 | CC1(C2NNc3nsnc32)COC1 | false | CC1(C2CCC3CCCC32)CCC1 | C1OCC1C1NNc2nsnc21 | 198.251 | 48.3344 | 0.5458 | 6 | 2 | 23 | 59.07 |
CC1CC2OCC(CC2O)S1(=O)=O | CC1CC2OCC(CC2O)S1(=O)=O | true | CC1CC2CCC1CC(C)C2(C)C | O=S1(=O)CCC2CCC1CO2 | 206.263 | 47.1506 | -0.2882 | 4 | 1 | 27 | 63.6 |
OC1(CC1)C1=CC=C(S1)C=CC#C | C#CC=Cc1ccc(C2(O)CC2)s1 | false | CCCCC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)c1 | 190.267 | 55.3168 | 2.3759 | 2 | 1 | 23 | 20.23 |
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