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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C=C(C=C)C#N | C=CC(C#N)=CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 159.166 | 35.4416 | 0.46768 | 3 | 1 | 15 | 78.16 | |
OC1CN(C1)C1=NN=CS1 | OC1CN(c2nncs2)C1 | false | CC1CC(C2CCCC2)C1 | c1nnc(N2CCC2)s1 | 157.198 | 38.1288 | -0.281 | 5 | 1 | 17 | 49.25 |
NC(C#C)C(=C)S(N)(=O)=O | C#CC(N)C(=C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.198 | 39.0556 | -1.2509 | 3 | 2 | 18 | 86.18 | |
CC(O)C1(CC1)S(N)(=O)=O | CC(O)C1(S(N)(=O)=O)CC1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CC1 | 165.214 | 36.753 | -0.8117 | 3 | 2 | 21 | 80.39 |
CC(=C)CNC(=S)NN=C | C=NNC(=S)NCC(=C)C | false | CCCC(C)CCC(C)C | 157.242 | 48.0994 | 0.6422 | 2 | 2 | 21 | 36.42 | |
CC(C)CNS(=O)(=O)C#C | C#CS(=O)(=O)NCC(C)C | false | CCC(C)(C)CCC(C)C | 161.226 | 40.5935 | 0.1525 | 2 | 1 | 21 | 46.17 | |
CC1=NSC=C1OCCO | Cc1nscc1OCCO | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.4318 | 0.82262 | 4 | 1 | 19 | 42.35 |
CC1=CC2=C(N1)C=C(C)S2 | Cc1cc2sc(C)cc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccc2[nH]1 | 151.234 | 45.6497 | 2.84624 | 1 | 1 | 19 | 15.79 |
OC12CC(O)(CC1)S2(=O)=O | O=S1(=O)C2(O)CCC1(O)C2 | false | CC12CCC(C)(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 164.182 | 32.6704 | -1.0241 | 4 | 2 | 18 | 74.6 |
CC1=CN2CCC2S1(=O)=O | CC1=CN2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)C=CN2CCC21 | 159.21 | 37.7878 | 0.3079 | 3 | 0 | 19 | 37.38 |
C=NOCOC1=CC=CS1 | C=NOCOc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.194 | 40.448 | 1.7166 | 4 | 0 | 17 | 30.82 |
CCC1NC2=CSC(C)=C12 | CCC1Nc2csc(C)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 153.25 | 45.7107 | 2.93312 | 2 | 1 | 21 | 12.03 |
CC#CC1=C(N)NSC1=O | CC#Cc1c(N)[nH]sc1=O | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 154.194 | 41.9041 | 0.39 | 3 | 2 | 16 | 58.88 |
C=CN1C=CS(=O)(=O)C1=O | C=CN1C=CS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1NC=CS1(=O)=O | 159.166 | 35.4918 | 0.4515 | 3 | 0 | 15 | 54.45 |
ClC1=COC2=C1OCCN2 | Clc1coc2c1OCCN2 | false | CC1CCC2CCCCC12 | c1cc2c(o1)NCCO2 | 159.572 | 37.7027 | 1.7373 | 3 | 1 | 16 | 34.4 |
C=CC1=CC(=C)S(=O)(=O)C1 | C=CC1=CC(=C)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | C=C1C=CCS1(=O)=O | 156.206 | 41.2068 | 1.0409 | 2 | 0 | 18 | 34.14 |
CC1(CC=NO1)S(C)(=O)=O | CC1(S(C)(=O)=O)CC=NO1 | false | CC(C)(C)C1(C)CCCC1 | C1=NOCC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
CCOCS(=O)(=O)C(C)O | CCOCS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
CCCC(C)S(=O)(=O)C=O | CCCC(C)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 164.226 | 40.0403 | 0.78 | 3 | 0 | 22 | 51.21 | |
OC1CNC1S(=O)(=O)C#C | C#CS(=O)(=O)C1NCC1O | false | CCC(C)(C)C1CCC1C | C1CNC1 | 161.182 | 35.5503 | -1.7179 | 4 | 2 | 17 | 66.4 |
CC(=O)NC1=C(Cl)C=CN1 | CC(=O)Nc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 158.588 | 40.1064 | 1.6265 | 1 | 2 | 17 | 44.89 |
CC1=CC2=C(N=CS2)N=N1 | Cc1cc2scnc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2scnc2nn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CC=CC1=C(C)SC=C1Cl | CC=Cc1c(Cl)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 172.68 | 48.774 | 3.74302 | 1 | 0 | 19 | 0 |
CCNC1=CSC(N1)=NO | CCNc1csc(=NO)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 159.214 | 40.1829 | 0.7979 | 4 | 3 | 19 | 60.41 |
CCCC1(C)OCS1(=O)=O | CCCC1(C)OCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)COC1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CC1=NN=C(CC2CO2)S1 | Cc1nnc(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | c1nnc(CC2CO2)s1 | 156.21 | 38.09 | 0.78782 | 4 | 0 | 18 | 38.31 |
CNS(=O)(=O)C(C)C(C)O | CNS(=O)(=O)C(C)C(C)O | true | CCC(C)(C)C(C)C(C)C | 167.23 | 39.1223 | -0.6951 | 3 | 2 | 23 | 66.4 | |
NC=C1C(N)CNS1(=O)=O | NC=C1C(N)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCNS1(=O)=O | 163.202 | 37.1683 | -1.9532 | 4 | 3 | 19 | 98.21 |
CC(=O)NS(=O)(=O)C1CN1 | CC(=O)NS(=O)(=O)C1CN1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 164.186 | 34.5272 | -1.6184 | 4 | 2 | 18 | 85.18 |
CCC12CN1CS(=O)(=O)C2 | CCC12CN1CS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CN2C1 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.15 |
CN1CC(CC=O)NC1=S | CN1CC(CC=O)NC1=S | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
CNC(=S)NNC1CC1O | CNC(=S)NNC1CC1O | true | CCC(C)CCC1CC1C | C1CC1 | 161.23 | 42.3409 | -1.2819 | 3 | 4 | 21 | 56.32 |
O=S(=O)(C#N)C1OC1C#C | C#CC1OC1S(=O)(=O)C#N | false | CCC1CC1C(C)(C)CC | C1CO1 | 157.15 | 32.0268 | -0.75962 | 4 | 0 | 13 | 70.46 |
CN1C2C3OC3S(=O)(=O)C12 | CN1C2C3OC3S(=O)(=O)C21 | false | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)C2NC2C2OC21 | 161.182 | 32.9198 | -1.2202 | 4 | 0 | 17 | 49.68 |
OC12CCC1S(=O)(=O)C=C2 | O=S1(=O)C=CC2(O)CCC21 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)C=CC2CCC21 | 160.194 | 36.0316 | -0.178 | 3 | 1 | 18 | 54.37 |
CC1=CC2=C(S1)SC(C)=C2 | Cc1cc2cc(C)sc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2s1 | 168.286 | 49.176 | 3.57964 | 2 | 0 | 18 | 0 |
NC1=C(C=NN=C)C=CS1 | C=NN=Cc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 153.21 | 45.8744 | 1.3648 | 4 | 1 | 17 | 50.74 |
CCC1C=CC2=C1SN=N2 | CCC1C=Cc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2nnsc2C1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
CC1=C(O)C=C(S1)C=CO | Cc1sc(C=CO)cc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.206 | 42.3836 | 2.29082 | 3 | 2 | 18 | 40.46 |
CCC(=O)C1=CSNC1=O | CCC(=O)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 157.194 | 39.5612 | 1.0291 | 3 | 1 | 17 | 49.93 |
CNN1CC(C#C)S1(=O)=O | C#CC1CN(NC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 160.198 | 37.3065 | -1.232 | 3 | 1 | 18 | 49.41 |
CCC#CC1=NNSC1=O | CCC#Cc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 154.194 | 39.9037 | 0.5929 | 3 | 1 | 16 | 45.75 |
CC(CC=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)CC=O | false | CCCC(C)C(C)(C)CC | 162.21 | 39.2598 | 0.5222 | 3 | 0 | 20 | 51.21 | |
CC1C(N)C1C1=CSC=C1 | CC1C(N)C1c1ccsc1 | false | CC1C(C)C1C1CCCC1 | c1cc(C2CC2)cs1 | 153.25 | 44.1994 | 1.8087 | 2 | 1 | 21 | 26.02 |
O=CN1N=CC2CN2C1=S | O=CN1N=CC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NN=CC2CN12 | 155.182 | 39.487 | -0.5867 | 3 | 0 | 15 | 35.68 |
OC1=C(SC(C=C)=N1)C=C | C=Cc1nc(O)c(C=C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.206 | 43.9608 | 2.1347 | 3 | 1 | 17 | 33.12 |
O=CNS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)NC=O | false | CCCCC(C)(C)CCC | 159.166 | 36.0925 | -0.7909 | 3 | 1 | 15 | 63.24 | |
C=C1N=CNC2=CSN=C12 | C=C1N=CNc2csnc21 | false | CC1CCCC2CCCC12 | C=C1N=CNc2csnc21 | 151.194 | 43.2627 | 1.5676 | 4 | 1 | 15 | 37.28 |
C=CC(=C)C1NCS1(=O)=O | C=CC(=C)C1NCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
O=S1(=O)COCCN2CC12 | O=S1(=O)COCCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)COCCN2CC21 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 46.38 |
CN(NC1=NC=CS1)C=O | CN(C=O)Nc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 39.5637 | 0.5582 | 4 | 1 | 17 | 45.23 |
O=CC1=NNC2=CSC=C12 | O=Cc1n[nH]c2cscc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2cscc12 | 152.178 | 39.3582 | 1.4369 | 3 | 1 | 14 | 45.75 |
CNCC1=C(C)SC=C1Cl | CNCc1c(Cl)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 175.684 | 46.8297 | 2.42932 | 2 | 1 | 20 | 12.03 |
CC(C(C)=C)S(=O)(=O)C#N | C=C(C)C(C)S(=O)(=O)C#N | false | CCC(C)(C)C(C)C(C)C | 159.21 | 38.8088 | 0.84688 | 3 | 0 | 19 | 57.93 | |
ClC1=CN2OC(=O)CC2=C1 | O=C1Cc2cc(Cl)cn2O1 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2cccn2O1 | 157.556 | 34.733 | 0.6528 | 3 | 0 | 14 | 31.23 |
CCNS(=O)(=O)C1NC1C | CCNS(=O)(=O)C1NC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 164.23 | 38.9822 | -0.7565 | 3 | 2 | 22 | 68.11 |
C(N1CCC1)C1=CC=CS1 | c1csc(CN2CCC2)c1 | false | C1CCC(CC2CCC2)C1 | c1csc(CN2CCC2)c1 | 153.25 | 44.213 | 1.9538 | 2 | 0 | 21 | 3.24 |
COC=NN=CS(C)(=O)=O | COC=NN=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 164.186 | 38.8368 | -0.351 | 5 | 0 | 18 | 68.09 | |
O=S1(=O)OC2CCCCC12 | O=S1(=O)OC2CCCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)OC2CCCCC21 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CC1=CCCN(O)C(=S)N1 | CC1=CCCN(O)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
O=S1(=O)NOC2=CNC=C12 | O=S1(=O)NOc2c[nH]cc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NOc2c[nH]cc21 | 160.154 | 31.7422 | -0.3996 | 3 | 2 | 14 | 71.19 |
CC1CC2CS(=O)(=O)C2C1 | CC1CC2CS(=O)(=O)C2C1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)CC2CCCC21 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CNC(C#N)C1=CSC=N1 | CNC(C#N)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.21 | 39.5277 | 0.92718 | 4 | 1 | 17 | 48.71 |
CCOC1CC1S(C)(=O)=O | CCOC1CC1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
O=S1(=O)C2OC2C2OCC12 | O=S1(=O)C2COC2C2OC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2COC2C2OC21 | 162.166 | 31.1088 | -1.0929 | 4 | 0 | 16 | 55.9 |
O=C1C=NN2C1CS2(=O)=O | O=C1C=NN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1C=NN2C1CS2(=O)=O | 160.154 | 32.9128 | -1.4311 | 4 | 0 | 14 | 66.81 |
C=C1CNC(=S)NN2CC12 | C=C1CNC(=S)NN2CC12 | true | CC1CCC(C)C2CC2C1 | C=C1CNC(=S)NN2CC12 | 155.226 | 43.3704 | -0.3805 | 2 | 2 | 19 | 27.07 |
CNC1=CC2=C(ON=C2)S1 | CNc1cc2cnoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnoc2s1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CCC1=C(SC=C1)C(C)=C | C=C(C)c1sccc1CC | false | CCC1CCCC1C(C)C | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
CC(O)C1=NSC(=N1)C#C | C#Cc1nc(C(C)O)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 154.194 | 38.4778 | 0.5727 | 4 | 1 | 16 | 46.01 |
CC(NC1=CSC=C1)C=C | C=CC(C)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 153.25 | 47.6007 | 2.7345 | 2 | 1 | 21 | 12.03 |
CC1=CC=C(S1)C#CC#N | Cc1ccc(C#CC#N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 147.202 | 41.547 | 1.9316 | 2 | 0 | 15 | 23.79 |
C=CC1=NOC2=C1SC=C2 | C=Cc1noc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2oncc2s1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
CC1=CC2=C(N=CS2)C1N | CC1=Cc2scnc2C1N | false | CC1CC2CCCC2C1C | C1=Cc2scnc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
O=C1NC=C(NCC#C)S1 | C#CCNc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 42.2624 | 0.4815 | 3 | 2 | 16 | 44.89 |
CC12CC1C(=C)NC(=S)N2 | C=C1NC(=S)NC2(C)CC12 | false | CC1CC(C)C2CC2(C)C1 | C=C1NC(=S)NC2CC12 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
OCC12CC(CO1)S2(=O)=O | O=S1(=O)C2COC1(CO)C2 | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2COC1C2 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
CC(=C)C1(C)CNC(=S)N1 | C=C(C)C1(C)CNC(=S)N1 | false | CC1CCC(C)(C(C)C)C1 | S=C1NCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC1=CC2=C(OC=CC2)S1 | Cc1cc2c(s1)OC=CC2 | false | CC1CC2CCCCC2C1 | C1=COc2sccc2C1 | 152.218 | 42.528 | 2.50512 | 2 | 0 | 18 | 9.23 |
O=C1OC(CCC#C)=NS1 | C#CCCc1nsc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1ocns1 | 155.178 | 37.804 | 0.6621 | 4 | 0 | 15 | 43.1 |
OC1=CC=C(S1)C#CC=C | C=CC#Cc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.202 | 43.0588 | 1.9912 | 2 | 1 | 16 | 20.23 |
C=C1N=CNC(=S)NC1=O | C=C1N=CNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | C=C1N=CNC(=S)NC1=O | 155.182 | 41.5084 | -0.4673 | 3 | 2 | 15 | 53.49 |
NN=CCC1=C(O)SN=C1 | NN=CCc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 40.1622 | 0.3357 | 5 | 2 | 17 | 71.5 |
C1CC(CN1)C1=NSN=C1 | c1nsnc1C1CCNC1 | false | C1CCC(C2CCCC2)C1 | c1nsnc1C1CCNC1 | 155.226 | 40.1367 | 0.615 | 4 | 1 | 19 | 37.81 |
CN(O)C(=S)NC=NC=C | C=CN=CNC(=S)N(C)O | false | CCCCCC(C)C(C)C | 159.214 | 43.9722 | 0.3537 | 3 | 2 | 19 | 47.86 | |
CC1=CC(=NS1)C(=O)NN | Cc1cc(C(=O)NN)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.198 | 38.5046 | 0.05502 | 4 | 2 | 17 | 68.01 |
CN(N)C=NC1=CSC=C1 | CN(N)C=Nc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.226 | 44.4214 | 1.2134 | 3 | 1 | 19 | 41.62 |
S1C=CC=C1C1=CC=CS1 | c1csc(-c2cccs2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cccs2)c1 | 166.27 | 47.632 | 3.4766 | 2 | 0 | 16 | 0 |
O=C1SN2CCCNC2=C1 | O=c1cc2n(s1)CCCN2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)CCCN2 | 156.21 | 41.6857 | 0.7254 | 4 | 1 | 18 | 34.03 |
OCC1=CC=C(CC=O)S1 | O=CCc1ccc(CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.0098 | 0.9818 | 3 | 1 | 18 | 37.3 |
C#CCOCC1=CN=NS1 | C#CCOCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.398 | 0.6879 | 4 | 0 | 16 | 35.01 |
CN(C)C1CN(O)S1(=O)=O | CN(C)C1CN(O)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 34.8873 | -1.0913 | 4 | 1 | 20 | 60.85 |
CC(O)C1=CS(=O)(=O)CC1 | CC(O)C1=CS(=O)(=O)CC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC1CC(C)(C)NC(=S)N1 | CC1CC(C)(C)NC(=S)N1 | true | CC1CC(C)CC(C)(C)C1 | S=C1NCCCN1 | 158.27 | 47.0274 | 1.0213 | 1 | 2 | 24 | 24.06 |
CC1CC2=C(Cl)C(=O)SN12 | CC1Cc2c(Cl)c(=O)sn21 | false | CC1CC2C(C)CC2C1C | O=c1cc2n(s1)CC2 | 175.64 | 42.004 | 1.6803 | 3 | 0 | 16 | 22 |
CC1=C2SNC(=O)C2=CO1 | Cc1occ2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2cocc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
O=CC1CC1C1=CSC=N1 | O=CC1CC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)cs1 | 153.206 | 39.026 | 1.4455 | 3 | 0 | 17 | 29.96 |
CC1=C2C(O)CNC2=NS1 | Cc1snc2c1C(O)CN2 | false | CC1CCC2CCC(C)C12 | c1snc2c1CCN2 | 156.21 | 40.3005 | 0.91042 | 4 | 2 | 18 | 45.15 |
OS(=O)(=O)C(=O)C=CC=C | C=CC=CC(=O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 | |
C#CC1=CC2=C(NC=C2)S1 | C#Cc1cc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2[nH]1 | 147.202 | 44.1107 | 2.2107 | 1 | 1 | 15 | 15.79 |
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