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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1CCC2(CN2)S1(=O)=O | NN1CCC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)NCCC12CN2 | 163.202 | 35.1639 | -1.8049 | 4 | 2 | 19 | 85.34 |
OCCCC1=CC(=N)SN1 | N=c1cc(CCCO)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 158.226 | 39.9312 | 0.48057 | 3 | 3 | 20 | 59.87 |
CC1CN(CCO1)C(N)=S | CC1CN(C(N)=S)CCO1 | false | CC1CCCC(C(C)C)C1 | C1COCCN1 | 160.242 | 43.7724 | -0.0493 | 2 | 1 | 22 | 38.49 |
CS(=O)(=O)C1C2ON=CC12 | CS(=O)(=O)C1C2C=NOC21 | false | CC(C)(C)C1C2CCCC21 | C1=NOC2CC12 | 161.182 | 35.4868 | -0.586 | 4 | 0 | 17 | 55.73 |
CC=C1CN=C2SC=CN12 | CC=C1CN=C2SC=CN12 | true | CCC1CCC2CCCC12 | C=C1CN=C2SC=CN12 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
NC1=CC(=O)S(=O)(=O)C=N1 | NC1=CC(=O)S(=O)(=O)C=N1 | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CN=CS1(=O)=O | 160.154 | 34.6892 | -1.2302 | 5 | 1 | 14 | 89.59 |
CC=CS(=O)(=O)C=CCO | CC=CS(=O)(=O)C=CCO | true | CCCCC(C)(C)CCC | 162.21 | 39.9596 | 0.4408 | 3 | 1 | 20 | 54.37 | |
O=C(C1CN1)C1=CN=CS1 | O=C(c1cncs1)C1CN1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cncs1)C1CN1 | 154.194 | 38.2352 | 0.2976 | 4 | 1 | 16 | 51.9 |
CC12COC(C1O)S2(=O)=O | CC12COC(C1O)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2COC1C2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
C=C1C2CC(C2=O)S1(=O)=O | C=C1C2CC(C2=O)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | C=C1C2CC(C2=O)S1(=O)=O | 158.178 | 34.9618 | -0.1139 | 3 | 0 | 16 | 51.21 |
COCCC1=CC=C(O)S1 | COCCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 158.222 | 41.5638 | 1.6426 | 3 | 1 | 20 | 29.46 |
O=S1(=O)CCOC1C1CN1 | O=S1(=O)CCOC1C1CN1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CCOC1C1CN1 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 65.31 |
O=CCC1OC2=CSC=C12 | O=CCC1Oc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CO2 | 154.19 | 38.369 | 1.7706 | 3 | 0 | 16 | 26.3 |
CC(=O)N1SC(=O)C(C)=C1 | CC(=O)n1cc(C)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1cc[nH]s1 | 157.194 | 39.6165 | 0.87832 | 4 | 0 | 17 | 39.07 |
CNS(=O)(=O)C(=C)C#CC | C=C(C#CC)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
NCC1OCC2=C1SC=C2 | NCC1OCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 155.222 | 40.9034 | 1.2781 | 3 | 1 | 19 | 35.25 |
CC=C1CCNC(=S)NC1 | CC=C1CCNC(=S)NC1 | true | CCC1CCCC(C)CC1 | C=C1CCNC(=S)NC1 | 156.254 | 46.9774 | 0.8005 | 1 | 2 | 22 | 24.06 |
NNC=NC1=C(Cl)C=CS1 | NNC=Nc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.644 | 44.8041 | 1.5246 | 3 | 2 | 16 | 50.41 |
CCN1NC(C)=C(Cl)C1=N | CCn1[nH]c(C)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 159.62 | 40.0584 | 1.27739 | 2 | 2 | 20 | 44.57 |
NCC=C1CNS(=O)(=O)C1 | NCC=C1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)C1 | 162.214 | 38.9269 | -1.1955 | 3 | 2 | 20 | 72.19 |
CC(=C)C(=O)S(=O)(=O)CO | C=C(C)C(=O)S(=O)(=O)CO | false | CCC(C)(C)C(C)C(C)C | 164.182 | 35.8266 | -0.5463 | 4 | 1 | 18 | 71.44 | |
NC1=CSC(N)=C1CC#N | N#CCc1c(N)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 153.21 | 42.4608 | 0.97858 | 4 | 2 | 17 | 75.83 |
CC1CNCCS(=O)(=O)C1 | CC1CNCCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCNCC1 | 163.242 | 40.6875 | -0.3595 | 3 | 1 | 23 | 46.17 |
O=S1(=O)CCC2CN(C2)C1 | O=S1(=O)CCC2CN(C2)C1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CCC2CN(C2)C1 | 161.226 | 38.3338 | -0.3058 | 3 | 0 | 21 | 37.38 |
CCC1=C(N)N=CS1(=O)=O | CCC1=C(N)N=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CN=C1 | 160.198 | 38.9162 | -0.0191 | 4 | 1 | 18 | 72.52 |
OCC1=CNC2=C1SC=C2 | OCc1c[nH]c2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 153.206 | 42.0985 | 1.7217 | 2 | 2 | 17 | 36.02 |
CS(=O)(=O)C(O)C(=C)C=O | C=C(C=O)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 36.0546 | -0.8955 | 4 | 1 | 18 | 71.44 | |
CCCCC1=NSC=C1C | CCCCc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.266 | 45.463 | 2.79412 | 2 | 0 | 23 | 12.89 |
CC(=CC=C)N(O)C(N)=S | C=CC=C(C)N(O)C(N)=S | false | CCCC(C)C(C)C(C)C | 158.226 | 44.3649 | 1.011 | 2 | 2 | 20 | 49.49 | |
CNC(=N)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(=N)NC | false | CCC(C)CC(C)(C)CC | 161.186 | 37.6749 | -1.34933 | 3 | 3 | 17 | 82.05 | |
CC(N)(CN)C1=NSC=C1 | CC(N)(CN)c1ccsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 157.242 | 42.7078 | 0.2757 | 4 | 2 | 21 | 64.93 |
CN1CC2=C(SN=N2)C1=O | CN1Cc2nnsc2C1=O | false | CC1CC2CCCC2C1C | O=C1NCc2nnsc21 | 155.182 | 35.7065 | 0.1237 | 4 | 0 | 15 | 46.09 |
OCC1=CSN2CCN=C12 | OCC1=CSN2CCN=C12 | true | CCC1CCC2CCCC12 | C1=CC2=NCCN2S1 | 156.21 | 41.7678 | 0.2385 | 4 | 1 | 18 | 35.83 |
CNC1=C(C)N=C(S1)C=C | C=Cc1nc(C)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.238 | 46.4887 | 2.13622 | 3 | 1 | 20 | 24.92 |
NC(C=C)C1=NSC=C1O | C=CC(N)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 40.9042 | 1.0345 | 4 | 2 | 18 | 59.14 |
CN1C(COS1(=O)=O)C#C | C#CC1COS(=O)(=O)N1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)NCCO1 | 161.182 | 35.2558 | -0.805 | 3 | 0 | 17 | 46.61 |
CC1=C(SC(=O)S1)N1CC1 | Cc1sc(=O)sc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1scc(N2CC2)s1 | 173.262 | 45.416 | 1.29822 | 4 | 0 | 17 | 20.08 |
CC1=CN(O)C(=S)NC=N1 | CC1=CN(O)C(=S)NC=N1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CN=CN1 | 157.198 | 41.6082 | 0.4553 | 3 | 2 | 17 | 47.86 |
C=C(C#C)N1SN=NC1=O | C#CC(=C)n1snnc1=O | false | CCC(C)C1CCCC1C | O=c1nns[nH]1 | 153.166 | 38.332 | -0.1963 | 5 | 0 | 13 | 47.78 |
ClC1=CN=CN(C=O)C1=N | N=c1c(Cl)cncn1C=O | false | CCC1CCCC(C)C1C | N=c1ccnc[nH]1 | 157.56 | 35.2402 | 0.05427 | 4 | 1 | 14 | 58.74 |
CN(N)C(=S)N(O)C(C)=C | C=C(C)N(O)C(=S)N(C)N | false | CC(C)C(C)C(C)C(C)C | 161.23 | 42.9879 | 0.3016 | 3 | 2 | 21 | 52.73 | |
CC1=C(C=CO)C(O)=CS1 | Cc1scc(O)c1C=CO | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.206 | 42.3836 | 2.29082 | 3 | 2 | 18 | 40.46 |
C=C1CONC2=NSN=C12 | C=C1CONc2nsnc21 | false | CC1CCCC2CCCC12 | C=C1CONc2nsnc21 | 155.182 | 38.5177 | 0.9084 | 5 | 1 | 15 | 47.04 |
NN1CC(CO)CS1(=O)=O | NN1CC(CO)CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 166.202 | 35.256 | -1.886 | 4 | 2 | 20 | 83.63 |
COC(C)(C)CS(N)(=O)=O | COC(C)(C)CS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 167.23 | 39.0622 | -0.3001 | 3 | 1 | 23 | 69.39 | |
CCC1=CCC2=C1SN=N2 | CCC1=CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 152.222 | 41.881 | 1.8876 | 3 | 0 | 18 | 25.78 |
C1CC1C=CC1=NC=NS1 | C(=CC1CC1)c1ncns1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CC1)c1ncns1 | 152.222 | 41.667 | 1.9613 | 3 | 0 | 18 | 25.78 |
OC1CC2=C(N=NS2)C1=C | C=C1c2nnsc2CC1O | false | CC1CC2CCCC2C1C | C=C1CCc2snnc21 | 154.194 | 38.6538 | 0.4683 | 4 | 1 | 16 | 46.01 |
CC1=C(Cl)C(=CN1)C(N)=O | Cc1[nH]cc(C(N)=O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 39.0576 | 1.07542 | 1 | 2 | 17 | 58.88 |
O=S1(=O)OC2CC3NC3C12 | O=S1(=O)OC2CC3NC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)OC2CC3NC3C21 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 65.31 |
CCNC(=S)N(NC)C=C | C=CN(NC)C(=S)NCC | false | CCCC(C)C(CC)CC | 159.258 | 47.3704 | 0.4607 | 2 | 2 | 23 | 27.3 | |
NCC#CC1COS1(=O)=O | NCC#CC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 161.182 | 35.4902 | -1.3229 | 4 | 1 | 17 | 69.39 |
NCC1=C(SC(=N)N1)C=C | C=Cc1sc(=N)[nH]c1CN | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 155.226 | 42.5068 | 0.65737 | 3 | 3 | 19 | 65.66 |
CN1NC2CC2CNC1=S | CN1NC2CC2CNC1=S | true | CC1CCC2CC2CC1C | S=C1NCC2CC2NN1 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
COC1(CCC1)S(C)(=O)=O | COC1(S(C)(=O)=O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CC(=O)N(N)S(=O)(=O)C=C | C=CS(=O)(=O)N(N)C(C)=O | false | CCC(C)(C)C(C)C(C)C | 164.186 | 35.8242 | -0.8181 | 4 | 1 | 18 | 80.47 | |
C=CC1=CNS(=O)(=O)CC1 | C=CC1=CNS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC(C)N(NC(N)=S)C=O | CC(C)N(C=O)NC(N)=S | false | CCC(CC(C)C)C(C)C | 161.23 | 42.9601 | -0.3986 | 2 | 2 | 21 | 58.36 | |
CC(C)(C=C)C1=NC=CS1 | C=CC(C)(C)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 153.25 | 45.337 | 2.6067 | 2 | 0 | 21 | 12.89 |
CCNN1SC=C(C)C1=N | CCNn1scc(C)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.242 | 42.8024 | 0.90089 | 4 | 2 | 21 | 40.81 |
CC(N)C1=C(C)NSC1=O | Cc1[nH]sc(=O)c1C(C)N | false | CC(C)C1C(C)CCC1C | O=c1cc[nH]s1 | 158.226 | 42.2791 | 0.76452 | 3 | 2 | 20 | 58.88 |
CS(=O)(=O)CCC(=C)CO | C=C(CO)CCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.226 | 40.5536 | -0.0304 | 3 | 1 | 22 | 54.37 | |
CC(O)C1=CSC(N)=C1O | CC(O)c1csc(N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 159.21 | 41.03 | 1.0892 | 4 | 3 | 19 | 66.48 |
ClC1=CSC2=C1C1CC1N2 | Clc1csc2c1C1CC1N2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)NC1CC21 | 171.652 | 44.0977 | 2.6829 | 2 | 1 | 16 | 12.03 |
CC12CC(O1)S(=O)(=O)CC2 | CC12CCS(=O)(=O)C(C1)O2 | false | CC12CCC(C)(C)C(C1)C2 | O=S1(=O)CCC2CC1O2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CC1=C(N=CS1)C(O)C=C | C=CC(O)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 42.0078 | 1.67092 | 3 | 1 | 19 | 33.12 |
CC=C(C)CC1=CSC=C1 | CC=C(C)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.262 | 47.454 | 3.2568 | 1 | 0 | 22 | 0 |
CN=C1SC=C2C=CSN12 | CN=c1scc2ccsn12 | false | CCC1CCC2CCCC12 | N=c1scc2ccsn12 | 170.262 | 44.638 | 1.5928 | 4 | 0 | 16 | 16.77 |
CNC=CS(=O)(=O)CC=O | CNC=CS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 163.198 | 38.0505 | -0.7093 | 4 | 1 | 19 | 63.24 | |
CN1CS(=O)(=O)N=C1C#C | C#CC1=NS(=O)(=O)CN1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 158.182 | 37.8178 | -0.7492 | 3 | 0 | 16 | 49.74 |
CN=C1NC2=C(CCN2)S1 | CN=c1[nH]c2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2c(s1)CCN2 | 155.226 | 42.3504 | 0.5747 | 3 | 2 | 19 | 40.18 |
COC1C(C)N(N)S1(=O)=O | COC1C(C)N(N)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.2052 | -1.1335 | 4 | 1 | 20 | 72.63 |
NN1CC(NS1(=O)=O)C#C | C#CC1CN(N)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)NCCN1 | 161.186 | 35.5699 | -1.9881 | 3 | 2 | 17 | 75.43 |
C=CC1=CC2=C(COC2)S1 | C=Cc1cc2c(s1)COC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)COC2 | 152.218 | 42.903 | 2.4213 | 2 | 0 | 18 | 9.23 |
CC1CN(C)C2=CSN=C12 | CC1CN(C)c2csnc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1NCC2 | 154.238 | 43.799 | 1.6964 | 3 | 0 | 20 | 16.13 |
CCCS(=O)(=O)NNC=O | CCCS(=O)(=O)NNC=O | true | CCCCC(C)(C)CCC | 166.202 | 36.4132 | -1.0232 | 3 | 2 | 20 | 75.27 | |
OC=CC1=CC=C(S1)C#N | N#Cc1ccc(C=CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 40.6968 | 2.14848 | 3 | 1 | 15 | 44.02 |
CC1NS(=O)(=O)OC2CC12 | CC1NS(=O)(=O)OC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)NCC2CC2O1 | 163.198 | 34.4975 | -0.372 | 3 | 1 | 19 | 55.4 |
CCC#CC1=C(C)SC=C1 | CCC#Cc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 150.246 | 46.225 | 2.81802 | 1 | 0 | 20 | 0 |
O=CC1=CSC2=C1C=CC2 | O=Cc1csc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2ccsc2C1 | 150.202 | 42.4445 | 2.1299 | 2 | 0 | 16 | 17.07 |
CC1COC(=O)S(=O)(=O)C1 | CC1COC(=O)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=C1OCCCS1(=O)=O | 164.182 | 34.2988 | 0.1875 | 4 | 0 | 18 | 60.44 |
C=C(C1CC1)C1=CSC=N1 | C=C(c1cscn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C=C(c1cscn1)C1CC1 | 151.234 | 43.872 | 2.5663 | 2 | 0 | 19 | 12.89 |
CNC1C=CC2=NSC=C12 | CNC1C=Cc2nscc21 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 24.92 |
CC1CC2=C(CN1)SN=C2 | CC1Cc2cnsc2CN1 | false | CC1CCC2CCCC2C1 | c1nsc2c1CCNC2 | 154.238 | 42.1197 | 1.1773 | 3 | 1 | 20 | 24.92 |
CCC(C)C1=NN=C(C)S1 | CCC(C)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 156.254 | 43.352 | 2.36002 | 3 | 0 | 22 | 25.78 |
CCC(C)C1=C(O)N=CS1 | CCC(C)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.238 | 42.4848 | 2.3622 | 3 | 1 | 21 | 33.12 |
O=C1OCC1C1=CSC=C1 | O=C1OCC1c1ccsc1 | false | CC1CCC1C1CCCC1 | O=C1OCC1c1ccsc1 | 154.19 | 38.019 | 1.3885 | 3 | 0 | 16 | 26.3 |
CC=CC(N)C1=NN=CS1 | CC=CC(N)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
C=NOCS(=O)(=O)C1CC1 | C=NOCS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
O=C1NS(=O)(=O)CC2NC12 | O=C1NS(=O)(=O)CC2NC12 | true | CC1CC(C)(C)CC2CC12 | O=C1NS(=O)(=O)CC2NC12 | 162.17 | 32.6412 | -2.2136 | 4 | 2 | 16 | 85.18 |
NC1C=NNS(=O)(=O)C1=C | C=C1C(N)C=NNS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CC=NNS1(=O)=O | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
CC(C#C)C1=C(O)SC=N1 | C#CC(C)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 153.206 | 41.0268 | 1.5854 | 3 | 1 | 17 | 33.12 |
CC1OC1C1=C(N)N=CS1 | CC1OC1c1scnc1N | false | CC1CCCC1C1CC1C | c1ncc(C2CO2)s1 | 156.21 | 39.8144 | 1.1851 | 4 | 1 | 18 | 51.44 |
CC1(CCC1)N(N)C(N)=S | CC1(N(N)C(N)=S)CCC1 | false | CC(C)C(C)C1(C)CCC1 | C1CCC1 | 159.258 | 45.0678 | 0.3483 | 2 | 2 | 23 | 55.28 |
CC12OC1C=CCS2(=O)=O | CC12OC1C=CCS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)CC=CC2OC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
NCC1=CSC=C1C=NO | NCc1cscc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 41.5909 | 1.0149 | 4 | 2 | 18 | 58.61 |
CC(C)NNS(=O)(=O)C=C | C=CS(=O)(=O)NNC(C)C | false | CCC(C)(C)CCC(C)C | 164.23 | 40.5242 | -0.0377 | 3 | 2 | 22 | 58.2 | |
CNC1(C)CNS(=O)(=O)C1 | CNC1(C)CNS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CC(=O)S(=O)(=O)C1CNC1 | CC(=O)S(=O)(=O)C1CNC1 | true | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
NC(CC1=NSC=N1)C#C | C#CC(N)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 153.21 | 40.4214 | 0.0411 | 4 | 1 | 17 | 51.8 |
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