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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNS(=O)(=O)C1CN1N=C | C=NN1CC1S(=O)(=O)NC | false | CCC1CC1C(C)(C)CC | C1CN1 | 163.202 | 38.0225 | -1.2071 | 4 | 1 | 19 | 61.54 |
CNC1=C(N=CS1)C1CC1 | CNc1scnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nc(C2CC2)cs1 | 154.238 | 43.6357 | 2.0622 | 3 | 1 | 20 | 24.92 |
N=CNC1=CC(C=O)=CS1 | N=CNc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.194 | 42.1129 | 1.57957 | 3 | 2 | 16 | 52.95 |
CC(C)OC1=NC(=N)NS1 | CC(C)Oc1nc(=N)[nH]s1 | false | CC(C)CC1CCC(C)C1 | N=c1ncs[nH]1 | 159.214 | 38.0834 | 0.73787 | 4 | 2 | 19 | 61.76 |
OC1=CC(C=C)=C(S1)C=C | C=Cc1cc(O)sc1C=C | false | CCC1CC(C)CC1CC | c1ccsc1 | 152.218 | 46.1658 | 2.7397 | 2 | 1 | 18 | 20.23 |
CC(=C)OC1=CC=C(C)S1 | C=C(C)Oc1ccc(C)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.498 | 2.96892 | 2 | 0 | 20 | 9.23 |
N#CC1=NN2SC=NC2=C1 | N#Cc1cc2ncsn2n1 | false | CCC1CC2CCCC2C1 | c1cc2ncsn2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
NC(=S)NCCC1(O)CC1 | NC(=S)NCCC1(O)CC1 | true | CC(C)CCCC1(C)CC1 | C1CC1 | 160.242 | 43.5889 | -0.2654 | 2 | 3 | 22 | 58.28 |
NCCC(N)C1=CN=CS1 | NCCC(N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.242 | 42.7138 | 0.4917 | 4 | 2 | 21 | 64.93 |
OCC12CC1NC(=S)NN2 | OCC12CC1NC(=S)NN2 | true | CCC12CCC(C)CC1C2 | S=C1NNC2CC2N1 | 159.214 | 40.2269 | -1.5279 | 3 | 4 | 19 | 56.32 |
CC(=C)C#CCS(O)(=O)=O | C=C(C)C#CCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 160.194 | 39.0056 | 0.4537 | 2 | 1 | 18 | 54.37 | |
CC1C=CC2=C(Cl)C=CN12 | CC1C=Cc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | C1=Cc2cccn2C1 | 153.612 | 43.187 | 2.7293 | 1 | 0 | 18 | 4.93 |
COC1CN2C=CC(Cl)=C12 | COC1Cn2ccc(Cl)c21 | false | CCC1CC2CCC(C)C12 | c1cc2n(c1)CC2 | 157.6 | 39.192 | 1.8426 | 2 | 0 | 18 | 14.16 |
CC1=NSC(C)=C1CCO | Cc1nsc(C)c1CCO | false | CCCC1C(C)CCC1C | c1cnsc1 | 157.238 | 42.3778 | 1.29474 | 3 | 1 | 21 | 33.12 |
CC1CC1CC1=CN=NS1 | CC1CC1Cc1cnns1 | false | CC1CC1CC1CCCC1 | c1nnsc1CC1CC1 | 154.238 | 40.884 | 1.7366 | 3 | 0 | 20 | 25.78 |
CC1=C2SC=NC2=C(C)N1 | Cc1[nH]c(C)c2scnc12 | false | CC1CC(C)C2CCCC12 | c1nc2c[nH]cc2s1 | 152.222 | 43.4447 | 2.24124 | 2 | 1 | 18 | 28.68 |
O=S1(=O)C=CC2CCC1N2 | O=S1(=O)C=CC2CCC1N2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)C=CC2CCC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CC1=CC(O)=CC(Cl)=C1O | Cc1cc(O)cc(Cl)c1O | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 158.584 | 39.5186 | 2.05962 | 2 | 2 | 17 | 40.46 |
CC(=CC(N)=N)S(O)(=O)=O | CC(=CC(=N)N)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 164.186 | 37.2197 | -0.28603 | 3 | 3 | 18 | 104.24 | |
CC=C(OS(C)(=O)=O)C#N | CC=C(C#N)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CN(C=N)N1CCS1(=O)=O | CN(C=N)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.0395 | -0.91433 | 3 | 1 | 19 | 64.47 |
CS(=O)(=O)OC1CC(O)C1 | CS(=O)(=O)OC1CC(O)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CCC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CC(=O)C1=CC(N)=C(C)S1 | CC(=O)c1cc(N)c(C)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 43.4729 | 1.84132 | 3 | 1 | 19 | 43.09 |
CS(=O)(=O)C=C(N)N=CN | CS(=O)(=O)C=C(N)N=CN | true | CCCC(C)CC(C)(C)C | 163.202 | 39.7936 | -1.2244 | 4 | 2 | 19 | 98.54 | |
C=CC1=CC2CN2S1(=O)=O | C=CC1=CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 157.194 | 37.6938 | 0.0839 | 2 | 0 | 17 | 37.15 |
CC1C2CC1ONC(=S)N2 | CC1C2CC1ONC(=S)N2 | true | CC1CCC2CC(C1)C2C | S=C1NOC2CC(C2)N1 | 158.226 | 41.3114 | 0.1727 | 2 | 2 | 20 | 33.29 |
NC(=S)NC(=N)C(=O)C#C | C#CC(=O)C(=N)NC(N)=S | false | CCC(C)C(C)CC(C)C | 155.182 | 41.4878 | -1.00083 | 3 | 3 | 15 | 78.97 | |
CC1C2CCC1(O)S2(=O)=O | CC1C2CCC1(O)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 162.21 | 36.0556 | -0.0981 | 3 | 1 | 20 | 54.37 |
CC1NC1C1=C(O)SN=N1 | CC1NC1c1nnsc1O | false | CC1CCCC1C1CC1C | c1snnc1C1CN1 | 157.198 | 36.9125 | 0.2765 | 5 | 2 | 17 | 67.95 |
CC12CC(C1)OS(=O)(=O)O2 | CC12CC(C1)OS(=O)(=O)O2 | true | CC1(C)CC2CC(C)(C2)C1 | O=S1(=O)OC2CC(C2)O1 | 164.182 | 32.5168 | 0.1991 | 4 | 0 | 18 | 52.6 |
CCC(NC(N)=S)C(C)=C | C=C(C)C(CC)NC(N)=S | false | CCC(CC(C)C)C(C)C | 158.27 | 48.8141 | 1.1743 | 1 | 2 | 24 | 38.05 | |
CCON1CCNNC1=S | CCON1CCNNC1=S | true | CCCC1CCCCC1C | S=C1NCCNN1 | 161.23 | 42.0684 | -0.3674 | 3 | 2 | 21 | 36.53 |
O=S1(=O)NN=CC2CCN12 | O=S1(=O)NN=CC2CCN21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NN=CC2CCN21 | 161.186 | 35.6585 | -1.1055 | 3 | 1 | 17 | 61.77 |
CCC(C)CC1=CSC=C1 | CCC(C)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.278 | 47.478 | 3.3367 | 1 | 0 | 24 | 0 |
CC1COS(=O)(=O)C1C#C | C#CC1C(C)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 160.194 | 36.6568 | -0.0157 | 3 | 0 | 18 | 43.37 |
CN1SC(=O)C(NC=N)=C1 | Cn1cc(NC=N)c(=O)s1 | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.198 | 41.9664 | 0.46577 | 4 | 2 | 17 | 57.88 |
CN=C1SC=C2C=CCN12 | CN=c1scc2n1CC=C2 | false | CCC1CCC2CCCC12 | N=c1scc2n1CC=C2 | 152.222 | 42.83 | 1.1069 | 3 | 0 | 18 | 17.29 |
CNCCS(=O)(=O)NC=N | CNCCS(=O)(=O)NC=N | true | CCCCC(C)(C)CCC | 165.218 | 39.6329 | -1.26773 | 4 | 3 | 21 | 82.05 | |
CCS(=O)(=O)C(=N)N1CC1 | CCS(=O)(=O)C(=N)N1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 162.214 | 38.7605 | -0.32853 | 3 | 1 | 20 | 61 |
O=CC1=C(SC=N1)N1CC1 | O=Cc1ncsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(N2CC2)s1 | 154.194 | 39.7145 | 0.7756 | 4 | 0 | 16 | 32.97 |
CC(=N)N1CCCNC1=S | CC(=N)N1CCCNC1=S | true | CC(C)C1CCCCC1C | S=C1NCCCN1 | 157.242 | 45.3244 | 0.56377 | 2 | 2 | 21 | 39.12 |
CCCCC1=C(N)SN=N1 | CCCCc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 157.242 | 42.9334 | 1.4629 | 4 | 1 | 21 | 51.8 |
CNS(=O)(=O)C(C)C1CO1 | CNS(=O)(=O)C(C)C1CO1 | true | CCC(C)(C)C(C)C1CC1 | C1CO1 | 165.214 | 37.1815 | -0.6771 | 3 | 1 | 21 | 58.7 |
CC1=NN(CC#C)SC1=O | C#CCn1nc(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cn[nH]s1 | 154.194 | 39.944 | 0.24642 | 4 | 0 | 16 | 34.89 |
O=S1(=O)C=CC2CNN=C12 | O=S1(=O)C=CC2CNN=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2CNN=C21 | 158.182 | 36.9875 | -0.5386 | 4 | 1 | 16 | 58.53 |
CC#CC1=C(O)OC=C1Cl | CC#Cc1c(Cl)coc1O | false | CCCC1C(C)CCC1C | c1ccoc1 | 156.568 | 37.9348 | 2.01 | 2 | 1 | 15 | 33.37 |
OCC1=CC(=O)C(Cl)=CN1 | O=c1cc(CO)[nH]cc1Cl | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 159.572 | 37.9955 | 0.5206 | 2 | 2 | 16 | 53.09 |
O=S1(=O)N=CC2=C1COC2 | O=S1(=O)N=CC2=C1COC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)N=CC2=C1COC2 | 159.166 | 35.2568 | -0.3151 | 3 | 0 | 15 | 55.73 |
NC1=C2NC(=N)CC2=CS1 | N=C1Cc2csc(N)c2N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2cscc2N1 | 153.21 | 43.7848 | 1.27557 | 3 | 3 | 17 | 61.9 |
CC1=NOC(CCO)=C1Cl | Cc1noc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 161.588 | 37.0398 | 1.17122 | 3 | 1 | 18 | 46.26 |
CC1=C(C#C)C(SN1)=NO | C#Cc1c(C)[nH]sc1=NO | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 154.194 | 38.6912 | 0.65582 | 3 | 2 | 16 | 48.38 |
CNN=CC1=C(C)SC=N1 | CNN=Cc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 155.226 | 43.5047 | 1.00482 | 4 | 1 | 19 | 37.28 |
CC1=NSC2=NCC(=C)N12 | C=C1CN=C2SN=C(C)N12 | false | CC1CCC2CCC(C)C12 | C=C1CN=C2SN=CN12 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
NC1=CC(=O)SN1CC=C | C=CCn1sc(=O)cc1N | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 156.21 | 43.1884 | 0.678 | 4 | 1 | 18 | 48.02 |
CS(=O)(=O)C12CN1CCC2 | CS(=O)(=O)C12CCCN1C2 | false | CC(C)(C)C12CCCC1C2 | C1CC2CN2C1 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.15 |
CC1CC(C1O)S(C)(=O)=O | CC1CC(S(C)(=O)=O)C1O | false | CC1CC(C(C)(C)C)C1C | C1CCC1 | 164.226 | 38.4196 | -0.1997 | 3 | 1 | 22 | 54.37 |
CC=CON1C=CSC1=O | CC=COn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 157.194 | 39.973 | 0.872 | 4 | 0 | 17 | 31.23 |
CCC1=C(Cl)C(N)=NN1C | CCc1c(Cl)c(N)nn1C | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 159.62 | 42.0084 | 1.2181 | 3 | 1 | 20 | 43.84 |
CN=C1NS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NC1=NC | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=N | 160.198 | 39.4215 | -0.4961 | 3 | 1 | 18 | 58.53 |
CC1CON2SC=NC2=N1 | CC1CON2SC=NC2=N1 | true | CC1CCC2CCCC2C1 | C1=NC2=NCCON2S1 | 157.198 | 40.771 | 0.6682 | 5 | 0 | 17 | 37.19 |
CC(C#N)C1=CSC(C)=C1 | Cc1cc(C(C)C#N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 43.084 | 2.6836 | 2 | 0 | 19 | 23.79 |
C=NN=CN1SC=CC1=O | C=NN=Cn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 155.182 | 42.018 | 0.4018 | 5 | 0 | 15 | 46.72 |
CCC1OC2=C(C)SN=C12 | CCC1Oc2c1nsc2C | false | CCC1CC2C(C)CCC12 | c1snc2c1OC2 | 155.222 | 40.511 | 2.29502 | 3 | 0 | 19 | 22.12 |
C#CC1=NC2=C(O1)SC=C2 | C#Cc1nc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
C1OC2=C3C=CSN3C=C12 | c1cc2c3c(cn2s1)CO3 | false | C1CC2CC3CCC3C2C1 | c1cc2c3c(cn2s1)CO3 | 151.19 | 39.606 | 1.8932 | 3 | 0 | 15 | 13.64 |
NS(=O)(=O)CCNCCO | NS(=O)(=O)CCNCCO | true | CCCCCCC(C)(C)C | 168.218 | 37.9297 | -2.1432 | 4 | 3 | 22 | 92.42 | |
O=C(N1CC1)C1=CSC=C1 | O=C(c1ccsc1)N1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1ccsc1)N1CC1 | 153.206 | 40.2225 | 1.2039 | 2 | 0 | 17 | 20.08 |
CNCCS(=O)(=O)N(C)C | CNCCS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 166.246 | 41.4005 | -0.9028 | 3 | 1 | 24 | 49.41 | |
OC1=C(SC=C1C#C)C=C | C#Cc1csc(C=C)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 150.202 | 44.0098 | 2.078 | 2 | 1 | 16 | 20.23 |
O=S1(=O)OC2C3C=CC2C13 | O=S1(=O)OC2C3C=CC2C31 | false | CC1(C)CC2C3CCC2C31 | O=S1(=O)OC2C3C=CC2C31 | 158.178 | 33.7008 | -0.1006 | 3 | 0 | 16 | 43.37 |
CN1N(SC(=O)C1=N)C=C | C=Cn1sc(=O)c(=N)n1C | false | CCC1CC(C)C(C)C1C | N=c1[nH][nH]sc1=O | 157.198 | 39.7917 | -0.17173 | 5 | 1 | 17 | 50.78 |
CN1C=C(CS1(=O)=O)C=C | C=CC1=CN(C)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
CC1CS(=O)(=O)N2CC12C | CC1CS(=O)(=O)N2CC12C | true | CC1CC(C)(C)C2CC12C | O=S1(=O)CCC2CN21 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.15 |
OC1C=CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)C=CC1O | false | CC1CCC(C)(C)CC1C | C=C1CC=CS(=O)(=O)N1 | 161.182 | 36.3423 | -0.6923 | 3 | 2 | 17 | 66.4 |
CC1CS(=O)(=O)C1CC#N | CC1CS(=O)(=O)C1CC#N | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
NC(=O)C(C#C)S(N)(=O)=O | C#CC(C(N)=O)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.17 | 34.9226 | -2.238 | 3 | 2 | 16 | 103.25 | |
O=S1(=O)CCCCOCC1 | O=S1(=O)CCCCOCC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCCOCC1 | 164.226 | 38.7068 | 0.2116 | 3 | 0 | 22 | 43.37 |
CC1OC2=C(C=CS2)C1=C | C=C1c2ccsc2OC1C | false | CC1CC2CCCC2C1C | C=C1COc2sccc21 | 152.218 | 43.443 | 2.5422 | 2 | 0 | 18 | 9.23 |
CN1C=C(Cl)C(=C1)C(C)=O | CC(=O)c1cn(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 157.6 | 40.4275 | 1.8811 | 2 | 0 | 18 | 22 |
NCC(O)C1=CSC(N)=N1 | NCC(O)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
CN1C=C(Cl)C=C1[N+]([O-])=O | Cn1cc(Cl)cc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 160.56 | 37.0774 | 1.5867 | 3 | 0 | 15 | 48.07 |
OC(=O)C1=NC=C(S1)C=C | C=Cc1cnc(C(=O)O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.178 | 39.1643 | 1.4843 | 3 | 1 | 15 | 50.19 |
NC1=NSC(=C1)C1CCN1 | Nc1cc(C2CCN2)sn1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CCN2)sn1 | 155.226 | 41.8871 | 0.7597 | 4 | 2 | 19 | 50.94 |
CNC1=C(C)SC(CO)=C1 | CNc1cc(CO)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 44.5255 | 1.59052 | 3 | 2 | 21 | 32.26 |
CN1CC2=C(Cl)C=NC=C12 | CN1Cc2c(Cl)cncc21 | false | CC1CC2C(C)CCCC12 | c1cc2c(cn1)NC2 | 154.6 | 41.354 | 1.6848 | 2 | 0 | 17 | 16.13 |
CC1CNN2C(=O)SC=C12 | CC1CNn2c1csc2=O | false | CC1CCC2C(C)CCC12 | O=c1scc2n1NCC2 | 156.21 | 41.2217 | 0.5704 | 4 | 1 | 18 | 34.03 |
CN1C2CC(O)(C2)S1(=O)=O | CN1C2CC(O)(C2)S1(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)NC2CC1C2 | 163.198 | 34.6546 | -0.8874 | 3 | 1 | 19 | 57.61 |
CCCOC1=NC(N)=CS1 | CCCOc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 42.3124 | 1.5141 | 4 | 1 | 20 | 48.14 |
CCC1=CC(=O)SN1C=C | C=Cn1sc(=O)cc1CC | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 155.222 | 44.344 | 1.5727 | 3 | 0 | 19 | 22 |
CC#CC=CNS(C)(=O)=O | CC#CC=CNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
CC1=CSN=C1C(=O)C=O | Cc1csnc1C(=O)C=O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.178 | 37.2455 | 0.83312 | 4 | 0 | 15 | 47.03 |
CC1=NNC(=S)NCC1=O | CC1=NNC(=S)NCC1=O | true | CC1CCC(C)C(C)CC1 | O=C1C=NNC(=S)NC1 | 157.198 | 41.8524 | -0.5909 | 3 | 2 | 17 | 53.49 |
CNC1CCN(C1)C(N)=S | CNC1CCN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CCNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
OCC1=CCC2=C1SN=N2 | OCC1=CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 154.194 | 38.6758 | 0.4699 | 4 | 1 | 16 | 46.01 |
CC=C1CCC=CS1(=O)=O | CC=C1CCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CCC=CS1(=O)=O | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
OC1=C(N=C(S1)C=O)C#C | C#Cc1nc(C=O)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.162 | 37.1013 | 0.6425 | 4 | 1 | 13 | 50.19 |
CC=COC1CCS1(=O)=O | CC=COC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1(C)CCNS(=O)(=O)N1 | CC1(C)CCNS(=O)(=O)N1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)NCCCN1 | 164.23 | 38.7542 | -0.4073 | 2 | 2 | 22 | 58.2 |
CC1=CC(O)S(=O)(=O)C1=C | C=C1C(C)=CC(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C=CCS1(=O)=O | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
COC1=CSC(=C1)C(C)C | COc1csc(C(C)C)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.25 | 44.96 | 2.8801 | 2 | 0 | 22 | 9.23 |
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