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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1=NSC2=C1NC=N2 | OCc1nsc2nc[nH]c12 | false | CCC1CCC2CCCC12 | c1nc2sncc2[nH]1 | 155.182 | 37.6885 | 0.5117 | 4 | 2 | 15 | 61.8 |
OS(=O)(=O)C(=C)C(=O)C#C | C#CC(=O)C(=C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 160.15 | 34.5286 | -0.4098 | 3 | 1 | 14 | 71.44 |
|
NC1=NC2=C(SC=C2)N1O | Nc1nc2ccsc2n1O | false | CC1CC2CCCC2C1C | c1nc2ccsc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CC(CS(=O)(=O)C#N)C=O | CC(C=O)CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 161.182 | 34.6278 | -0.28272 | 4 | 0 | 17 | 75 |
|
OC1=CC(Cl)=C(N1)C1CN1 | Oc1cc(Cl)c(C2CN2)[nH]1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CN2)c1 | 158.588 | 38.2112 | 1.018 | 2 | 3 | 17 | 57.96 |
OC(=O)C=CC1=CSC=C1 | O=C(O)C=Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 154.19 | 40.9888 | 1.8459 | 2 | 1 | 16 | 37.3 |
O=S1(=O)CC2CC2C11CC1 | O=S1(=O)CC2CC2C12CC2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)CC2CC2C12CC2 | 158.222 | 37.3488 | 0.5835 | 2 | 0 | 20 | 34.14 |
NC1=CSN=C1COC=C | C=COCc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 41.5124 | 1.3854 | 4 | 1 | 18 | 48.14 |
CC1C2C1(C)CCS2(=O)=O | CC1C2C1(C)CCS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)CCC2CC21 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CC(C(C)(C)O)S(N)(=O)=O | CC(C(C)(C)O)S(N)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 167.23 | 38.867 | -0.5657 | 3 | 2 | 23 | 80.39 |
|
CCC1C(O)S(=O)(=O)N1C | CCC1C(O)S(=O)(=O)N1C | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 36.7686 | -0.6414 | 3 | 1 | 21 | 57.61 |
O1C2C=CC3=C(SN=C3)C12 | C1=CC2OC2c2sncc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2OC2c2sncc21 | 151.19 | 38.762 | 1.6098 | 3 | 0 | 15 | 25.42 |
ClC1=C2OC=CCN2C=C1 | Clc1ccn2c1OC=CC2 | false | CC1CCC2CCCCC12 | C1=COc2cccn2C1 | 155.584 | 39.21 | 2.0476 | 2 | 0 | 16 | 14.16 |
CCC=C1C=CNS1(=O)=O | CCC=C1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=CNS1(=O)=O | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
COC1=CC2=C(COC2)S1 | COc1cc2c(s1)COC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)COC2 | 156.206 | 39.364 | 1.7869 | 3 | 0 | 18 | 18.46 |
NC1=CS(=O)(=O)C=C1C#N | N#CC1=CS(=O)(=O)C=C1N | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=C1 | 156.166 | 34.8862 | -0.37762 | 4 | 1 | 14 | 83.95 |
O=C1NNC(=S)NC1C#C | C#CC1NC(=S)NNC1=O | false | CCC1CC(C)CCC1C | O=C1CNC(=S)NN1 | 155.182 | 39.6331 | -1.5029 | 2 | 3 | 15 | 53.16 |
O=S(=O)(C#N)C1CCNC1 | N#CS(=O)(=O)C1CCNC1 | false | CCC(C)(C)C1CCCC1 | C1CCNC1 | 160.198 | 35.8075 | -0.75582 | 4 | 1 | 18 | 69.96 |
CC1=C(CC#C)N=C(N)S1 | C#CCc1nc(N)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 152.222 | 43.8004 | 1.20942 | 3 | 1 | 18 | 38.91 |
NN1C(=N)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)N(N)C1=N | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)NC1=N | 161.186 | 36.6799 | -0.96103 | 4 | 2 | 17 | 87.25 |
NC1=C(O)C(NC=N)=CS1 | N=CNc1csc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.198 | 42.8026 | 1.05487 | 4 | 4 | 17 | 82.13 |
CCC1=C2SC=CN2C=N1 | CCc1ncn2ccsc12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
S1C=CC(=C1)C1=NSC=C1 | c1cc(-c2ccsn2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccsn2)cs1 | 167.258 | 45.427 | 2.8716 | 3 | 0 | 15 | 12.89 |
C=C1C=CN2C(=N)SN=C12 | C=c1ccn2c(=N)snc12 | false | CC1CCC2C(C)CCC12 | C=c1ccn2c(=N)snc12 | 151.194 | 39.6637 | 0.00447 | 4 | 1 | 15 | 41.15 |
O=S1(=O)NC2CC3OC3C12 | O=S1(=O)NC2CC3OC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)NC2CC3OC3C21 | 161.182 | 32.9095 | -1.1723 | 3 | 1 | 17 | 58.7 |
CN(C)C(=S)N1CCC1=O | CN(C)C(=S)N1CCC1=O | true | CC(C)C(C)C1CCC1C | O=C1CCN1 | 158.226 | 42.615 | 0.0652 | 2 | 0 | 20 | 23.55 |
OC1CC2OCC2S1(=O)=O | O=S1(=O)C(O)CC2OCC21 | false | CC1CC2CCC2C1(C)C | O=S1(=O)CCC2OCC21 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
C#CC1=C2NCCC2=CS1 | C#Cc1scc2c1NCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 149.218 | 44.4477 | 1.6974 | 2 | 1 | 17 | 12.03 |
CCC1C(C)CCS1(=O)=O | CCC1C(C)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
NS(=O)(=O)CCCCCO | NS(=O)(=O)CCCCCO | true | CCCCCCC(C)(C)C | 167.23 | 38.911 | -0.5625 | 3 | 2 | 23 | 80.39 |
|
CC#CCCCS(N)(=O)=O | CC#CCCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.226 | 40.6582 | 0.0784 | 2 | 1 | 21 | 60.16 |
|
NC1C2CNS(=O)(=O)CC12 | NC1C2CNS(=O)(=O)CC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CC2CC2CN1 | 162.214 | 36.7449 | -1.5073 | 3 | 2 | 20 | 72.19 |
C=C1C=CNC(=N)S1(=O)=O | C=C1C=CNC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1C=CNC(=N)S1(=O)=O | 158.182 | 38.0622 | -0.03343 | 3 | 2 | 16 | 70.02 |
CC=CCC1=NSC(O)=C1 | CC=CCc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.222 | 42.2968 | 1.9673 | 3 | 1 | 19 | 33.12 |
CC(O)C1=C(C)C=C(O)S1 | Cc1cc(O)sc1C(C)O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.222 | 41.3546 | 1.81542 | 3 | 2 | 20 | 40.46 |
NC1=NC(=CS1)C1COC1 | Nc1nc(C2COC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2COC2)cs1 | 156.21 | 40.0864 | 0.8391 | 4 | 1 | 18 | 48.14 |
CC1=CN=C(CN)C=C1Cl | Cc1cnc(CN)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.616 | 41.8754 | 1.50212 | 2 | 1 | 19 | 38.91 |
NN1C(=O)CC2=C1C=NS2 | NN1C(=O)Cc2sncc21 | false | CC1CC2CCCC2C1C | O=C1Cc2sncc2N1 | 155.182 | 37.4914 | -0.0941 | 4 | 1 | 15 | 59.22 |
O=S1(=O)COC1CN1CC1 | O=S1(=O)COC1CN1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)COC1CN1CC1 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 46.38 |
CC1C(CN1C)S(N)(=O)=O | CC1C(S(N)(=O)=O)CN1C | false | CC1CC(C(C)(C)C)C1C | C1CNC1 | 164.23 | 38.9872 | -1.0226 | 3 | 1 | 22 | 63.4 |
NCCCC(O)S(N)(=O)=O | NCCCC(O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 168.218 | 37.4024 | -1.6678 | 4 | 3 | 22 | 106.41 |
|
C=C1CC2NC1CS2(=O)=O | C=C1CC2NC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | C=C1CC2NC1CS2(=O)=O | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CC=C(C#N)C1=NN=NS1 | CC=C(C#N)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 152.182 | 36.968 | 0.85998 | 5 | 0 | 14 | 62.46 |
C1OC2=NN3C=CSC3=C12 | c1cn2nc3c(c2s1)CO3 | false | C1CC2CC3CCC3C2C1 | c1cn2nc3c(c2s1)CO3 | 152.178 | 37.401 | 1.2882 | 4 | 0 | 14 | 26.53 |
CCCOC1=NC(C)=NS1 | CCCOc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 158.226 | 40.432 | 1.63532 | 4 | 0 | 20 | 35.01 |
C=CC1=CC2=C(S1)C=NS2 | C=Cc1cc2sncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sncc2s1 | 167.258 | 47.588 | 3.0008 | 3 | 0 | 15 | 12.89 |
CC(C=O)C1=NSC(C)=C1 | Cc1cc(C(C)C=O)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.222 | 41.33 | 1.75392 | 3 | 0 | 19 | 29.96 |
CCOC1=C(C)NC(=O)S1 | CCOc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.8457 | 1.14352 | 3 | 1 | 19 | 42.09 |
CC1CC1(C)S(=O)(=O)NO | CC1CC1(C)S(=O)(=O)NO | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 165.214 | 36.028 | 0.0935 | 3 | 2 | 21 | 66.4 |
CCC1=NC(=CS1)C(N)=N | CCc1nc(C(=N)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.226 | 42.5081 | 0.98957 | 3 | 2 | 19 | 62.76 |
C=CC1OC2=C1NSC2=N | C=CC1Oc2c1[nH]sc2=N | false | CCC1CC2C(C)CCC12 | N=c1s[nH]c2c1OC2 | 154.194 | 38.0904 | 1.17517 | 3 | 2 | 16 | 48.87 |
CC1C=C(C)N(N)S1(=O)=O | CC1=CC(C)S(=O)(=O)N1N | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=CN1 | 162.214 | 38.1652 | -0.2022 | 3 | 1 | 20 | 63.4 |
CC(=C)C#CC1=NC=NS1 | C=C(C)C#Cc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 150.206 | 41.601 | 1.4657 | 3 | 0 | 16 | 25.78 |
NC(=N)CC1=CC(Cl)=CS1 | N=C(N)Cc1cc(Cl)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 174.656 | 44.9471 | 1.87997 | 2 | 2 | 17 | 49.87 |
CC(C)NC(=S)N1CCC1 | CC(C)NC(=S)N1CCC1 | true | CC(C)CC(C)C1CCC1 | C1CNC1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
NN(CCC#C)C(=S)NO | C#CCCN(N)C(=S)NO | false | CCCCC(C)C(C)CC | 159.214 | 41.8636 | -0.5509 | 3 | 3 | 19 | 61.52 |
|
OCCCS(=O)(=O)N1CC1 | O=S(=O)(CCCO)N1CC1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 165.214 | 37.0626 | -0.9858 | 3 | 1 | 21 | 57.38 |
NC1=C(COC=C)SC=N1 | C=COCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 41.5124 | 1.3854 | 4 | 1 | 18 | 48.14 |
CC1=C(C#N)S(=O)(=O)C=C1 | CC1=C(C#N)S(=O)(=O)C=C1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=C1 | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
CC1N2CC2C(=C)S1(=O)=O | C=C1C2CN2C(C)S1(=O)=O | false | CC1C2CC2C(C)C1(C)C | C=C1C2CN2CS1(=O)=O | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.15 |
CC1=CN=CC2=C1N=CS2 | Cc1cncc2scnc12 | false | CC1CCCC2CCCC12 | c1cc2ncsc2cn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
C=CC1=C2N=NSC2=NO1 | C=Cc1onc2snnc12 | false | CCC1CCC2CCCC12 | c1onc2snnc12 | 153.166 | 37.567 | 1.3223 | 5 | 0 | 13 | 51.81 |
CC(CO)C1=NC(C)=CS1 | Cc1csc(C(C)CO)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.238 | 42.3518 | 1.54732 | 3 | 1 | 21 | 33.12 |
CC12CC3=NSC=C3C1N2 | CC12Cc3nscc3C1N2 | false | CC12CC3CCCC3C1C2 | c1snc2c1C1NC1C2 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 34.83 |
COC1=C(C)C(C=C)=NS1 | C=Cc1nsc(OC)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 155.222 | 43.494 | 2.10312 | 3 | 0 | 19 | 22.12 |
CC(C#N)N(C=C)C(N)=S | C=CN(C(N)=S)C(C)C#N | false | CCC(C)C(CC)C(C)C | 155.226 | 43.8964 | 0.58758 | 2 | 1 | 19 | 53.05 |
|
ON=C1SN2NCCC2=C1 | ON=c1cc2n(s1)NCC2 | false | CCC1CC2CCCC2C1 | N=c1cc2n(s1)NCC2 | 157.198 | 37.5902 | -0.0609 | 5 | 2 | 17 | 49.55 |
CC(OC1=NSC=C1)=NN | CC(=NN)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 40.0384 | 0.814 | 5 | 1 | 17 | 60.5 |
S=C1NC(CC#N)C2CN12 | N#CCC1NC(=S)N2CC12 | false | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 38.83 |
CC1=C(COS1(=O)=O)C=C | C=CC1=C(C)S(=O)(=O)OC1 | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1=CC(Cl)=C(O)N1C=N | Cc1cc(Cl)c(O)n1C=N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.588 | 40.0255 | 1.61069 | 3 | 2 | 17 | 49.01 |
CC1C(C)=CC(=O)S1(=O)=O | CC1=CC(=O)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | O=C1C=CCS1(=O)=O | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
CC=CC1=C2CNC2=CS1 | CC=Cc1scc2c1CN2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 151.234 | 46.3537 | 2.7067 | 2 | 1 | 19 | 12.03 |
S=C1N2CC2C2=CCNN12 | S=C1N2NCC=C2C2CN12 | false | CC1C2CCCC2C2CC12 | S=C1N2NCC=C2C2CN12 | 153.21 | 41.0167 | -0.3268 | 2 | 1 | 17 | 18.28 |
N1C=CC2=NSC=C2N=C1 | C1=Cc2nscc2N=CN1 | false | C1CCC2CCCC2CC1 | C1=Cc2nscc2N=CN1 | 151.194 | 42.4357 | 1.3768 | 4 | 1 | 15 | 37.28 |
O=S1(=O)C2NC1C1CC2O1 | O=S1(=O)C2NC1C1CC2O1 | true | CC1(C)C2CC1C1CC2C1 | O=S1(=O)C2NC1C1CC2O1 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 55.4 |
CN1C=NC(=C1)S(O)(=O)=O | Cn1cnc(S(=O)(=O)O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 162.17 | 33.0226 | -0.3332 | 4 | 1 | 16 | 72.19 |
OC1CC=CCNS1(=O)=O | O=S1(=O)NCC=CCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCC=CCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
NC1=CC=C(C=C1Cl)C#C | C#Cc1ccc(N)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 151.596 | 43.7994 | 1.9035 | 1 | 1 | 16 | 26.02 |
CC(=C)C1NC(=S)NN=C1 | C=C(C)C1C=NNC(=S)N1 | false | CC1CCCC(C(C)C)C1 | S=C1NCC=NN1 | 155.226 | 45.9634 | 0.3946 | 2 | 2 | 19 | 36.42 |
C=NNC1=CS(=O)(=O)OC1 | C=NNC1=CS(=O)(=O)OC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CC1C(O)C2OC2S1(=O)=O | CC1C(O)C2OC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2OC21 | 164.182 | 33.0496 | -1.1109 | 4 | 1 | 18 | 66.9 |
CON=C1N(C)SC=C1N | CON=c1c(N)csn1C | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 159.214 | 40.2744 | 0.1309 | 5 | 1 | 19 | 52.54 |
CC1CC(N)CS(=O)(=O)N1 | CC1CC(N)CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCCCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
S=C1NC2=CCOC=C2N1 | S=c1[nH]c2c([nH]1)=COCC=2 | false | CC1CC2CCCCC2C1 | S=c1[nH]c2c([nH]1)=COCC=2 | 154.194 | 40.1094 | -0.37901 | 2 | 2 | 16 | 40.81 |
CC1=C(N)C(CC=C)=CS1 | C=CCc1csc(C)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.25 | 47.3694 | 2.36722 | 2 | 1 | 21 | 26.02 |
CC12CCCC(O1)S2(=O)=O | CC12CCCC(O1)S2(=O)=O | true | CC12CCCC(C1)C2(C)C | O=S1(=O)C2CCCC1O2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
COC1=C(SN=C1)C1CC1 | COc1cnsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)sn1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
CC(N)CC1=CC(C)=CS1 | Cc1csc(CC(C)N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.4094 | 1.94622 | 2 | 1 | 23 | 26.02 |
C(OC1CC1)C1=NC=NS1 | c1nsc(COC2CC2)n1 | false | C1CCC(CCC2CC2)C1 | c1nsc(COC2CC2)n1 | 156.21 | 37.72 | 1.2171 | 4 | 0 | 18 | 35.01 |
CN=C1SN=C2CCON12 | CN=c1snc2n1OCC2 | false | CCC1CCC2CCCC12 | N=c1snc2n1OCC2 | 157.198 | 36.742 | -0.5402 | 5 | 0 | 17 | 39.41 |
O=CNN=CC1=NSC=C1 | O=CNN=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.182 | 38.9077 | 0.223 | 4 | 1 | 15 | 54.35 |
O=S1(=O)OCC2(CC12)C#N | N#CC12COS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2CC21 | 159.166 | 31.3228 | -0.37132 | 4 | 0 | 15 | 67.16 |
O=CC1=NNC(=S)N2CC12 | O=CC1=NNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NN=CC2CN12 | 155.182 | 39.7267 | -0.8864 | 3 | 1 | 15 | 44.47 |
CC1CC1(C)S(=O)(=O)CO | CC1CC1(C)S(=O)(=O)CO | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
OC(C#C)C1=NSC(O)=C1 | C#CC(O)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.178 | 37.5716 | 0.5153 | 4 | 2 | 15 | 53.35 |
CCC(OC)=CS(O)(=O)=O | CCC(=CS(=O)(=O)O)OC | false | CCC(CC)CC(C)(C)C | 166.198 | 36.9316 | 0.772 | 3 | 1 | 20 | 63.6 |
|
ON=C1SC=CN1C1CC1 | ON=c1sccn1C1CC1 | false | CCC1CCCC1C1CC1 | N=c1sccn1C1CC1 | 156.21 | 37.9295 | 1.1744 | 4 | 1 | 18 | 37.52 |
O=CS(=O)(=O)C1CCOC1 | O=CS(=O)(=O)C1CCOC1 | true | CCC(C)(C)C1CCCC1 | C1CCOC1 | 164.182 | 34.8943 | -0.6197 | 4 | 0 | 18 | 60.44 |
NNC(=S)NC1CC1CO | NNC(=S)NC1CC1CO | true | CCC(C)CC1CC1CC | C1CC1 | 161.23 | 42.0376 | -1.295 | 3 | 4 | 21 | 70.31 |
Subsets and Splits