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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C)C1=C(C)N=NS1 | CCN(C)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 157.242 | 43.59 | 1.30262 | 4 | 0 | 21 | 29.02 |
C=CC(=C)NC(=S)N1CC1 | C=CC(=C)NC(=S)N1CC1 | true | CCC(C)CC(C)C1CC1 | C1CN1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.04 |
CC1(OCCS1(=O)=O)C#C | C#CC1(C)OCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
CC1=CC=CC(CO)=C1Cl | Cc1cccc(CO)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 156.612 | 42.1118 | 2.14072 | 1 | 1 | 19 | 20.23 |
C=CC=CN1N=CSC1=N | C=CC=Cn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 153.21 | 41.4857 | 1.08077 | 4 | 1 | 17 | 41.67 |
CCS(=O)(=O)COC1CC1 | CCS(=O)(=O)COC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
OC1=C(Cl)C=CN1CC=C | C=CCn1ccc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 41.3038 | 2.0331 | 2 | 1 | 18 | 25.16 |
CCNC(=S)N(N)C=CC | CC=CN(N)C(=S)NCC | false | CCCC(C)C(C)CCC | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 |
|
CCOC1=CN(N)C=C1Cl | CCOc1cn(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.7614 | 1.254 | 3 | 1 | 19 | 40.18 |
CC1(C)CC(O1)S(O)(=O)=O | CC1(C)CC(S(=O)(=O)O)O1 | false | CC1(C)CC(C(C)(C)C)C1 | C1COC1 | 166.198 | 35.1176 | 0.3992 | 3 | 1 | 20 | 63.6 |
ClC1=CN2NC(=O)CC2=C1 | O=C1Cc2cc(Cl)cn2N1 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2cccn2N1 | 156.572 | 37.5137 | 0.7677 | 2 | 1 | 15 | 34.03 |
CC1C(CN)ONS1(=O)=O | CC1C(CN)ONS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCON1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
N#CC1=CSC2=NN=CN12 | N#Cc1csc2nncn12 | false | CCC1CCC2CCCC12 | c1cn2cnnc2s1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CCC1C2CN2C(=S)N1N | CCC1C2CN2C(=S)N1N | true | CCC1C(C)C(C)C2CC12 | S=C1NCC2CN12 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.27 |
CC1=C(N=NS1)C1CC1N | Cc1snnc1C1CC1N | false | CC1CCCC1C1CC1C | c1snnc1C1CC1 | 155.226 | 39.9794 | 0.66112 | 4 | 1 | 19 | 51.8 |
COC=NNC1=NSC=C1 | COC=NNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 41.2377 | 1.1447 | 5 | 1 | 17 | 46.51 |
NC1=NSC(C=CC=O)=C1 | Nc1cc(C=CC=O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
O=S1(=O)CCON1C1CC1 | O=S1(=O)CCON1C1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CCON1C1CC1 | 163.198 | 34.5998 | -0.2742 | 3 | 0 | 19 | 46.61 |
CC12CCNC1S(=O)(=O)O2 | CC12CCNC1S(=O)(=O)O2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)OC2CCNC21 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
CC(N)C1=CSC(CN)=C1 | CC(N)c1csc(CN)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.254 | 44.8128 | 1.2265 | 3 | 2 | 22 | 52.04 |
CC1=C(NC=N)C(=O)SN1 | Cc1[nH]sc(=O)c1NC=N | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 157.198 | 42.0831 | 0.76379 | 3 | 3 | 17 | 68.74 |
CNCCCC1=CN=NS1 | CNCCCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.242 | 42.1567 | 0.6901 | 4 | 1 | 21 | 37.81 |
O=C1SC=C2C=CCNN12 | O=c1scc2n1NCC=C2 | false | CC1CCC2CCCCC12 | O=c1scc2n1NCC=C2 | 154.194 | 41.8407 | 0.4801 | 4 | 1 | 16 | 34.03 |
COC1=CC(Cl)=C(C)N1C | COc1cc(Cl)c(C)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.712 | 1.99552 | 2 | 0 | 20 | 14.16 |
C=C1CC(=C)S(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)C(=C)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)C(=C)C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
NC(C=C)C1=NNSC1=O | C=CC(N)c1n[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cn[nH]s1 | 157.198 | 39.8601 | 0.0172 | 4 | 2 | 17 | 71.77 |
CCC1=NC(C)=NC=C1Cl | CCc1nc(C)ncc1Cl | false | CCC1CC(C)CCC1C | c1cncnc1 | 156.616 | 41.157 | 2.00082 | 2 | 0 | 19 | 25.78 |
CN1CC(=C)C(=N)NC1=S | C=C1CN(C)C(=S)NC1=N | false | CC1CC(C)C(C)CC1C | C=C1CNC(=S)NC1=N | 155.226 | 45.2304 | 0.33977 | 2 | 2 | 19 | 39.12 |
O=C1NC=CC2=CSC=C12 | O=c1[nH]ccc2cscc12 | false | CC1CCCC2CCCC12 | O=c1[nH]ccc2cscc12 | 151.19 | 42.4457 | 1.5896 | 2 | 1 | 15 | 32.86 |
CC1=CN=C(S1)C1CNC1 | Cc1cnc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CNC2)n1 | 154.238 | 42.4617 | 1.13832 | 3 | 1 | 20 | 24.92 |
CS(=O)(=O)NC(C=C)C=C | C=CC(C=C)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.226 | 42.1615 | 0.2762 | 2 | 1 | 21 | 46.17 |
|
NN1CC(OC=C)S1(=O)=O | C=COC1CN(N)S1(=O)=O | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 164.186 | 34.8832 | -1.0083 | 4 | 1 | 18 | 72.63 |
CN1C=CC(N)CNC1=S | CN1C=CC(N)CNC1=S | true | CC1CCC(C)C(C)CC1 | S=C1NC=CCCN1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 41.29 |
CN1C(=N)CC2=C1C=CS2 | CN1C(=N)Cc2sccc21 | false | CC1CC2CCCC2C1C | N=C1Cc2sccc2N1 | 152.222 | 44.1527 | 1.71767 | 2 | 1 | 18 | 27.09 |
CNS(=O)(=O)NN=CC#C | C#CC=NNS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 161.186 | 38.4402 | -1.3408 | 3 | 2 | 17 | 70.56 |
|
C=C1CC2(CC2)S(=O)(=O)O1 | C=C1CC2(CC2)S(=O)(=O)O1 | true | CC1CC(C)(C)C2(CC2)C1 | C=C1CC2(CC2)S(=O)(=O)O1 | 160.194 | 35.7268 | 0.7828 | 3 | 0 | 18 | 43.37 |
CN=C1N=CS(=O)(=O)C1=O | CN=C1N=CS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | N=C1N=CS(=O)(=O)C1=O | 160.154 | 35.7778 | -1.002 | 4 | 0 | 14 | 75.93 |
N#CCOCC1=NSC=C1 | N#CCOCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.194 | 37.383 | 1.18328 | 4 | 0 | 16 | 45.91 |
O=CC1=C2CC=CC2=NS1 | O=Cc1snc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 151.19 | 40.2395 | 1.5249 | 3 | 0 | 15 | 29.96 |
CC1CONC(=S)N(N)C1 | CC1CONC(=S)N(N)C1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCON1 | 161.23 | 41.7431 | -0.3821 | 3 | 2 | 21 | 50.52 |
NC1=C(Cl)C=CN1CC#N | N#CCn1ccc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.588 | 39.4674 | 1.24728 | 3 | 1 | 16 | 54.74 |
COC(CN)C1=CSN=N1 | COC(CN)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 159.214 | 38.7134 | 0.1843 | 5 | 1 | 19 | 61.03 |
CC(O)C(N)C1=NSC=N1 | CC(O)C(N)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.5182 | -0.0813 | 5 | 2 | 19 | 72.03 |
NC1=CC(Cl)=C(CC=O)O1 | Nc1cc(Cl)c(CC=O)o1 | false | CCCC1CC(C)CC1C | c1ccoc1 | 159.572 | 37.8984 | 1.2566 | 3 | 1 | 16 | 56.23 |
CC(O)(CN)C1=CSC=N1 | CC(O)(CN)c1cscn1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7392 | 0.3093 | 4 | 2 | 20 | 59.14 |
CC(N)C1C=CNS1(=O)=O | CC(N)C1C=CNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.6329 | -0.8511 | 3 | 2 | 20 | 72.19 |
CN1OCC(=C)CS1(=O)=O | C=C1CON(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CONS(=O)(=O)C1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
N=C1NC2COC2S1(=O)=O | N=C1NC2COC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | N=C1NC2COC2S1(=O)=O | 162.17 | 33.3102 | -1.33593 | 4 | 2 | 16 | 79.25 |
CC1NC(=S)NNCC=C1 | CC1C=CCNNC(=S)N1 | false | CC1CCCCCC(C)C1 | S=C1NCC=CCNN1 | 157.242 | 45.4741 | -0.0866 | 2 | 3 | 21 | 36.09 |
CCOC1=NC=C(S1)C=C | C=Cc1cnc(OCC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
CCS(=O)(=O)OCC(C)=C | C=C(C)COS(=O)(=O)CC | false | CCC(C)(C)CCC(C)C | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 |
|
C=CC=CS(=O)(=O)C1CN1 | C=CC=CS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 56.08 |
CC1OC1C1=CSC=C1N | CC1OC1c1cscc1N | false | CC1CCCC1C1CC1C | c1cc(C2CO2)cs1 | 155.222 | 42.0194 | 1.7901 | 3 | 1 | 19 | 38.55 |
CCC1=NC2=C(CCC2)S1 | CCc1nc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCC2 | 153.25 | 43.517 | 2.1942 | 2 | 0 | 21 | 12.89 |
NCC(N)C1=C(O)N=CS1 | NCC(N)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 159.214 | 39.7616 | -0.1928 | 5 | 3 | 19 | 85.16 |
CC1=C(C2CN2)C(N)=CS1 | Cc1scc(N)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 154.238 | 44.2121 | 1.28302 | 3 | 2 | 20 | 47.96 |
CC(O)CS(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)CC(C)O | false | CC(C)CC(C)(C)C(C)C | 166.198 | 36.1486 | -0.6715 | 4 | 1 | 20 | 71.44 |
|
CN1CC2C=CC1S2(=O)=O | CN1CC2C=CC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2C=CC1NC2 | 159.21 | 38.2658 | -0.3889 | 3 | 0 | 19 | 37.38 |
CCC(N)C1CNC(=S)N1 | CCC(N)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC(C)CS(=O)(=O)CC#C | C#CCS(=O)(=O)CC(C)C | false | CCCC(C)(C)CC(C)C | 160.238 | 42.3248 | 0.6904 | 2 | 0 | 22 | 34.14 |
|
CC=CN1CC(N)S1(=O)=O | CC=CN1CC(N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
CC(C)C(=O)C1=CN=CS1 | CC(C)C(=O)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.222 | 41.2825 | 1.9818 | 3 | 0 | 19 | 29.96 |
CCS(=O)(=O)C(=C)C=NO | C=C(C=NO)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 |
|
CC1=C(SC=N1)C#CC#N | Cc1ncsc1C#CC#N | false | CCCCC1CCCC1C | c1cscn1 | 148.19 | 39.342 | 1.3266 | 3 | 0 | 14 | 36.68 |
O=S1(=O)COC2CC12C#C | C#CC12CC1OCS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)COC2CC21 | 158.178 | 34.8408 | -0.4668 | 3 | 0 | 16 | 43.37 |
C#CC1=C2COCC2=CS1 | C#Cc1scc2c1COC2 | false | CCC1CCC2CCCC12 | c1scc2c1COC2 | 150.202 | 40.747 | 1.7596 | 2 | 0 | 16 | 9.23 |
C=CCCOC1=NSC=C1 | C=CCCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.423 | 2.098 | 3 | 0 | 19 | 22.12 |
NC(CCS(O)(=O)=O)C#C | C#CC(N)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 163.198 | 37.841 | -0.7752 | 3 | 2 | 19 | 80.39 |
|
CCC1CCCNS1(=O)=O | CCC1CCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
CC1(C)CCC(O)S1(=O)=O | CC1(C)CCC(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.2396 | 0.292 | 3 | 1 | 22 | 54.37 |
N#CC1=C2CNNC2=NS1 | N#Cc1snc2c1CNN2 | false | CCC1CCC2CCCC12 | c1snc2c1CNN2 | 152.182 | 37.2914 | 0.44488 | 5 | 2 | 14 | 60.74 |
CN1SC(=CC1=O)C1CO1 | Cn1sc(C2CO2)cc1=O | false | CC1CC(C2CC2)CC1C | O=c1cc(C2CO2)s[nH]1 | 157.194 | 38.253 | 0.5181 | 4 | 0 | 17 | 34.53 |
OC1=C2C=CCCC2=CS1 | Oc1scc2c1C=CCC2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2CC1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CNC=C(C)S(=O)(=O)OC | CNC=C(C)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 165.214 | 38.7455 | 0.0433 | 4 | 1 | 21 | 55.4 |
|
ON=CCC1=CSC=C1Cl | ON=CCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.64 | 43.3115 | 2.404 | 3 | 1 | 16 | 32.59 |
NC(C=C)=CS(=O)(=O)NO | C=CC(N)=CS(=O)(=O)NO | false | CCC(C)CC(C)(C)CC | 164.186 | 36.3094 | -0.7189 | 4 | 3 | 18 | 92.42 |
|
O=C1CC2CC1S(=O)(=O)N2 | O=C1CC2CC1S(=O)(=O)N2 | true | CC1CC2CC1C(C)(C)C2 | O=C1CC2CC1S(=O)(=O)N2 | 161.182 | 33.8725 | -0.9805 | 3 | 1 | 17 | 63.24 |
CCC(C)(N)C1=CSC=C1 | CCC(C)(N)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.1494 | 2.332 | 2 | 1 | 23 | 26.02 |
CC1=C2C(O)=CSC2=NS1 | Cc1snc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2csnc2s1 | 171.246 | 43.8988 | 2.37182 | 4 | 1 | 15 | 33.12 |
C=C1CC2=CSC(=N)N2O1 | C=C1Cc2csc(=N)n2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2csc(=N)n2O1 | 154.194 | 37.5877 | 0.52747 | 4 | 1 | 16 | 38.01 |
ClC1=COC2=NOCC2=C1 | ClC1=COC2=NOCC2=C1 | true | CC1CCC2CCCC2C1 | C1=COC2=NOCC2=C1 | 157.556 | 36.491 | 1.3669 | 3 | 0 | 14 | 30.82 |
CC=CC1=C(O)SC(C)=N1 | CC=Cc1nc(C)sc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 155.222 | 43.2238 | 2.19022 | 3 | 1 | 19 | 33.12 |
OC(C=C)C1=NC(=N)NS1 | C=CC(O)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 37.4762 | 0.17007 | 4 | 3 | 17 | 72.76 |
CC(N)C1=C(O)SC=C1N | CC(N)c1c(N)csc1O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 158.226 | 42.9986 | 1.0556 | 4 | 3 | 20 | 72.27 |
OC1CC11NC(=S)NC1=N | N=C1NC(=S)NC12CC2O | false | CC1CC(C)C2(C1)CC2C | N=C1NC(=S)NC12CC2 | 157.198 | 39.9509 | -1.05523 | 3 | 4 | 17 | 68.14 |
NCC1CC1CS(N)(=O)=O | NCC1CC1CS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 164.23 | 38.6256 | -1.1303 | 3 | 2 | 22 | 86.18 |
CC#CC(C)OS(C)(=O)=O | CC#CC(C)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 162.21 | 38.8408 | 0.3744 | 3 | 0 | 20 | 43.37 |
|
NC(=S)N1C=CC(CO)=N1 | NC(=S)n1ccc(CO)n1 | false | CCC1CCC(C(C)C)C1 | c1cn[nH]c1 | 157.198 | 40.3332 | -0.5329 | 4 | 2 | 17 | 64.07 |
CNS(=O)(=O)C(C)=C(C)N | CNS(=O)(=O)C(C)=C(C)N | true | CCC(C)(C)C(C)C(C)C | 164.23 | 40.5409 | -0.2543 | 3 | 2 | 22 | 72.19 |
|
CC#CCC1=C(Cl)C=NN1 | CC#CCc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 154.6 | 40.7517 | 1.6289 | 1 | 1 | 17 | 28.68 |
N=C(N=C1NC=CS1)C#N | N#CC(=N)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 152.182 | 37.5724 | 0.47775 | 3 | 2 | 14 | 75.79 |
NCC(=CC=C)S(N)(=O)=O | C=CC=C(CN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 40.4416 | -0.6965 | 3 | 2 | 20 | 86.18 |
|
O=S1(=O)CC2CC=NOC12 | O=S1(=O)CC2CC=NOC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CC=NOC21 | 161.182 | 35.2588 | -0.2368 | 4 | 0 | 17 | 55.73 |
CC(C)OC1=C(Cl)C=CN1 | CC(C)Oc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 159.616 | 41.5667 | 2.4553 | 1 | 1 | 20 | 25.02 |
CN1CC(=C)C2CN2C1=S | C=C1CN(C)C(=S)N2CC12 | false | CC1CC(C)C2CC2C1C | C=C1CNC(=S)N2CC12 | 154.238 | 44.862 | 0.4571 | 1 | 0 | 20 | 6.25 |
CCN(C)S(=O)(=O)NOC | CCN(C)S(=O)(=O)NOC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.3685 | -0.6661 | 3 | 1 | 22 | 58.64 |
|
NC1CC1C1=CC=C(N)S1 | Nc1ccc(C2CC2N)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 154.238 | 44.0648 | 1.1449 | 3 | 2 | 20 | 52.04 |
O=CCN1CC=CS1(=O)=O | O=CCN1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
CCN(NCC=O)C(N)=S | CCN(NCC=O)C(N)=S | true | CCCCC(CC)C(C)C | 161.23 | 43.2321 | -0.7446 | 3 | 2 | 21 | 58.36 |
|
C=CC1=CC(=CS1)C1CO1 | C=Cc1cc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)cs1 | 152.218 | 43.103 | 2.4624 | 2 | 0 | 18 | 12.53 |
Subsets and Splits