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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1(CO)CN(C1CO)C(N)=S | NCC1(CO)CN(C(N)=S)C1CO | false | CCC1C(C(C)C)CC1(CC)CC | C1CNC1 | 205.283 | 52.9384 | -2.1561 | 4 | 4 | 28 | 95.74 |
C=CCC=CC1=NOC2=C1SN=C2 | C=CCC=Cc1noc2cnsc12 | false | CCCCCC1CCC2CCCC12 | c1nsc2cnoc12 | 192.243 | 53.529 | 2.8736 | 4 | 0 | 21 | 38.92 |
CON1N(O)C2=C(C=C(C)S2)C1=N | COn1c(=N)c2cc(C)sc2n1O | false | CCC1C(C)C2CC(C)CC2C1C | N=c1[nH][nH]c2sccc12 | 199.235 | 48.0852 | 0.58789 | 6 | 2 | 22 | 63.17 |
C=CC12CC(OS1(=O)=O)(C#C)C2=O | C#CC12CC(C=C)(C1=O)S(=O)(=O)O2 | false | CCC12CC(C)(C)C(CC)(C1)C2C | O=C1C2CC1S(=O)(=O)O2 | 198.199 | 44.1208 | -0.384 | 4 | 0 | 19 | 60.44 |
O=C1CN2C(COS2(=O)=O)C1C#C | C#CC1C(=O)CN2C1COS2(=O)=O | false | CCC1C(C)CC2C1CCC2(C)C | O=C1CC2COS(=O)(=O)N2C1 | 201.203 | 42.6958 | -1.2359 | 4 | 0 | 20 | 63.68 |
NC1(CNC1)C1=CC2=C(S1)N=CO2 | NC1(c2cc3ocnc3s2)CNC1 | false | CC1(C2CC3CCCC3C2)CCC1 | c1nc2sc(C3CNC3)cc2o1 | 195.247 | 50.6211 | 0.6465 | 5 | 2 | 22 | 64.08 |
CC(CC#N)=CN1SC(=O)C(N)=N1 | CC(=Cn1nc(N)c(=O)s1)CC#N | false | CCCC(C)CC1CC(C)C(C)C1 | O=c1cn[nH]s1 | 196.235 | 50.9634 | 0.66148 | 6 | 1 | 21 | 84.7 |
CC1C(CC2=C1C(=O)SN2)NN=C | C=NNC1Cc2[nH]sc(=O)c2C1C | false | CCCC1CC2CCC(C)C2C1C | O=c1s[nH]c2c1CCC2 | 197.263 | 53.5314 | 0.6698 | 4 | 2 | 24 | 57.25 |
CC1=CC(=N)N2CS(=O)(=O)CON12 | Cc1cc(=N)n2n1OCS(=O)(=O)C2 | false | CC1CC(C)C2CC(C)(C)CCC12 | N=c1ccn2n1CS(=O)(=O)CO2 | 203.223 | 43.3805 | -1.15051 | 6 | 1 | 22 | 77.08 |
CC(O)C1NCC1(C=C)S(O)(=O)=O | C=CC1(S(=O)(=O)O)CNC1C(C)O | false | CCC1(C(C)(C)C)CCC1C(C)C | C1CNC1 | 207.251 | 47.9481 | -0.8484 | 4 | 3 | 26 | 86.63 |
CC1C(C)C(=O)C(C)C2=CSC=C12 | CC1C(=O)C(C)C(C)c2cscc21 | false | CC1C(C)C(C)C2CCCC2C1C | O=C1CCc2cscc2C1 | 194.299 | 55.32 | 3.1739 | 2 | 0 | 27 | 17.07 |
C=C1NS(=O)(=O)C(=C1)N1CCN=C1 | C=C1C=C(N2C=NCC2)S(=O)(=O)N1 | false | CC1CC(C2CCCC2)C(C)(C)C1 | C=C1C=C(N2C=NCC2)S(=O)(=O)N1 | 199.235 | 49.3435 | -0.3816 | 4 | 1 | 22 | 61.77 |
C1C2=C(C=NS2)C2NC3C=NOC123 | C1=NOC23Cc4sncc4C2NC13 | false | C1CC2CC34CCCC3CC4C2C1 | C1=NOC23Cc4sncc4C2NC13 | 193.231 | 47.7907 | 0.4669 | 5 | 1 | 20 | 46.51 |
CN(O)C=NC1=C(Cl)C=C(C)N1O | Cc1cc(Cl)c(N=CN(C)O)n1O | false | CC(C)CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 203.629 | 49.065 | 1.66802 | 4 | 2 | 23 | 60.99 |
C1CC2C1NC1=C2N=C2SN=CN12 | c1nsc2nc3c(n12)NC1CCC31 | false | C1CC2CC3C4CCC4CC3C2C1 | c1nsc2nc3c(n12)NC1CCC31 | 192.247 | 50.2497 | 1.4623 | 5 | 1 | 21 | 42.22 |
CN1NC(=S)NC2(C)CC2(O)C1=N | CN1NC(=S)NC2(C)CC2(O)C1=N | true | CC1CC(C)C(C)C2(C)CC2(C)C1 | N=C1NNC(=S)NC2CC12 | 200.267 | 52.3309 | -0.81833 | 3 | 4 | 25 | 71.38 |
CCC1=CC(N(C)C(N)=S)=C(N)N1 | CCc1cc(N(C)C(N)=S)c(N)[nH]1 | false | CCC1CC(C)C(C(C)C(C)C)C1 | c1cc[nH]c1 | 198.295 | 59.7715 | 0.8391 | 2 | 3 | 27 | 71.07 |
CC1C(N1C=O)C1=C(Cl)C=CN1N | CC1C(c2c(Cl)ccn2N)N1C=O | false | CCC1C(C)C1C1C(C)CCC1C | c1c[nH]c(C2CN2)c1 | 199.641 | 49.6984 | 0.7569 | 3 | 1 | 23 | 51.03 |
CC=CC(C)NN1SN=C(N)C1=O | CC=CC(C)Nn1snc(N)c1=O | false | CCCC(C)CC1CCC(C)C1C | O=c1cns[nH]1 | 200.267 | 54.4231 | 0.3951 | 6 | 2 | 25 | 72.94 |
CC1C(C)=CCC11NC(=S)NC1=N | CC1=CCC2(NC(=S)NC2=N)C1C | false | CC1CC(C)C2(CCC(C)C2C)C1 | N=C1NC(=S)NC12CC=CC2 | 195.291 | 56.8651 | 1.16627 | 2 | 3 | 26 | 47.91 |
N=C1SNC=C1C1=CC(=O)CCO1 | N=c1s[nH]cc1C1=CC(=O)CCO1 | false | CC1CCCC(C2CCCC2C)C1 | N=c1s[nH]cc1C1=CC(=O)CCO1 | 196.231 | 48.0774 | 0.88597 | 4 | 2 | 21 | 65.94 |
CC1N(C)CC1(N)C1=NC(=O)NS1 | CC1N(C)CC1(N)c1nc(=O)[nH]s1 | false | CC1CCC(C2(C)CC(C)C2C)C1 | O=c1nc(C2CNC2)s[nH]1 | 200.267 | 50.6921 | -0.6807 | 5 | 2 | 25 | 75.01 |
CN=C(CO)N1SC=CC1=NC=O | CN=C(CO)n1sccc1=NC=O | false | CCCC1CCCC1C(CC)CC | N=c1ccs[nH]1 | 199.235 | 49.7788 | -0.5246 | 5 | 1 | 22 | 66.95 |
C=C1NC(=O)CCC2=C(O1)SC=N2 | C=C1NC(=O)CCc2ncsc2O1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1NC(=O)CCc2ncsc2O1 | 196.231 | 48.3457 | 1.0555 | 4 | 1 | 21 | 51.22 |
CCC1C(CN(N)C(=S)N1C)NC | CCC1C(NC)CN(N)C(=S)N1C | false | CCC1CC(C)C(C)C(C)C1CC | S=C1NCCCN1 | 202.327 | 58.1811 | -0.241 | 3 | 2 | 31 | 44.53 |
NCC1=CCN=C1NC1=CSC=N1 | NCC1=CCN=C1Nc1cscn1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Nc2cscn2)=NC1 | 194.263 | 55.1761 | 0.8522 | 5 | 2 | 23 | 63.3 |
CC12NCS(=O)(=O)C11OCC2C=C1 | CC12NCS(=O)(=O)C13C=CC2CO3 | false | CC1(C)CCC2(C)C3CCC12CC3 | O=S1(=O)CNC2C3C=CC21OC3 | 201.247 | 46.6405 | -0.3669 | 4 | 1 | 24 | 55.4 |
COC1C2C1(C)S(=O)(=O)CC2(C)C | COC1C2C(C)(C)CS(=O)(=O)C12C | false | CCC1C2C(C)(C)CC(C)(C)C12C | O=S1(=O)CCC2CC21 | 204.291 | 50.2598 | 0.8445 | 3 | 0 | 29 | 43.37 |
CCCC(C)=C1COC2=C1N=NS2 | CCCC(C)=C1COc2snnc21 | false | CCCC(C)C1CCC2CCCC21 | C=C1COc2snnc21 | 196.275 | 52.906 | 2.5041 | 4 | 0 | 25 | 35.01 |
CNS(=O)(=O)NC(=C)CNCCO | C=C(CNCCO)NS(=O)(=O)NC | false | CCCCCC(C)CC(C)(C)CC | 209.271 | 50.2107 | -1.8642 | 4 | 4 | 28 | 90.46 |
|
CS(=O)(=O)C1CC(O)CC2CC12O | CS(=O)(=O)C1CC(O)CC2CC21O | false | CC1CC2CC2(C)C(C(C)(C)C)C1 | C1CCC2CC2C1 | 206.263 | 46.9294 | -0.6947 | 4 | 2 | 27 | 74.6 |
CC#CC(=N)N(C)N=C1SC=NS1 | CC#CC(=N)N(C)N=c1scns1 | false | CCCC(C)C(C)CC1CCCC1 | N=c1scns1 | 212.303 | 54.4937 | 0.95267 | 5 | 1 | 21 | 52.34 |
O=CC1CCCC2=NC(=O)SN2O1 | O=CC1CCCc2nc(=O)sn2O1 | false | CCC1CCCC2CC(C)CC2C1 | O=c1nc2n(s1)OCCCC2 | 200.219 | 45.744 | -0.3628 | 6 | 0 | 21 | 61.19 |
CCN(C1CC1)C1=NSC(NC)=N1 | CCN(c1nsc(NC)n1)C1CC1 | false | CCC1CCC(C(CC)C2CC2)C1 | c1nc(NC2CC2)ns1 | 198.295 | 55.4977 | 1.5685 | 5 | 1 | 27 | 41.05 |
CN1C(C=CC(N)=N)=NCS1(=O)=O | CN1C(C=CC(=N)N)=NCS1(=O)=O | false | CC(C)CCC1CCC(C)(C)C1C | O=S1(=O)CN=CN1 | 202.239 | 50.0389 | -0.89023 | 4 | 2 | 23 | 99.61 |
CCC1C(CC(C)=O)N1S(N)(=O)=O | CCC1C(CC(C)=O)N1S(N)(=O)=O | true | CCC1C(CC(C)C)C1C(C)(C)C | C1CN1 | 206.267 | 48.1112 | -0.3682 | 3 | 1 | 27 | 80.24 |
CC1(CS(=O)(=O)N(N1)C=C)C1CN1 | C=CN1NC(C)(C2CN2)CS1(=O)=O | false | CCC1CC(C)(C2CC2)CC1(C)C | O=S1(=O)CC(C2CN2)NN1 | 203.267 | 49.1542 | -0.9896 | 4 | 2 | 26 | 71.35 |
CC(=O)S(=O)(=O)C(C)=CNC(N)=O | CC(=O)S(=O)(=O)C(C)=CNC(N)=O | true | CC(C)CCC(C)C(C)(C)C(C)C | 206.223 | 46.0769 | -0.5227 | 4 | 2 | 23 | 106.33 |
|
ON=COC1=CC(=CS1)C(=O)C=C | C=CC(=O)c1csc(OC=NO)c1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 197.215 | 49.753 | 1.9131 | 5 | 1 | 20 | 58.89 |
NCCOC1=CN2SC=CC2=C1Cl | NCCOc1cn2sccc2c1Cl | false | CCCCC1CC2CCCC2C1C | c1cc2ccsn2c1 | 216.693 | 54.8334 | 1.9917 | 4 | 1 | 22 | 39.66 |
CNC1=NN(C=C1Cl)C(C=O)=CC | CC=C(C=O)n1cc(Cl)c(NC)n1 | false | CCC1CC(C(CC)CC)CC1C | c1cn[nH]c1 | 199.641 | 52.7947 | 1.6379 | 4 | 1 | 23 | 46.92 |
CCC1CNN=CC=CS(=O)(=O)C1 | CCC1CNN=CC=CS(=O)(=O)C1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)C=CC=NNCCC1 | 202.279 | 53.2025 | 0.5301 | 4 | 1 | 27 | 58.53 |
CC(O)C1=C(N)C=C(Cl)C(Cl)=C1Cl | CC(O)c1c(N)cc(Cl)c(Cl)c1Cl | false | CC(C)C1C(C)CC(C)C(C)C1C | c1ccccc1 | 240.517 | 56.5182 | 3.2823 | 2 | 2 | 21 | 46.25 |
S=C1NCC23C(CN12)CC1CC3O1 | S=C1NCC23C(CC4CC2O4)CN13 | false | CC1CCC23C4CC(C4)CC2CC13 | S=C1NCC23C(CC4CC2O4)CN13 | 196.275 | 51.4227 | 0.1063 | 2 | 1 | 25 | 24.5 |
CCS(=O)(=O)N(NC)C1=NN=CC1 | CCS(=O)(=O)N(NC)C1=NN=CC1 | true | CCC(C1CCCC1)C(C)(C)CC | C1=NN=CC1 | 204.255 | 50.9035 | -0.4395 | 5 | 1 | 25 | 74.13 |
COC(C)CC(C)OC1=CSC=N1 | COC(C)CC(C)Oc1cscn1 | false | CCC(C)CC(C)CC1CCCC1 | c1cscn1 | 201.291 | 53.292 | 2.3354 | 4 | 0 | 28 | 31.35 |
CCC1=CC2NC2(C)C1S(N)(=O)=O | CCC1=CC2NC2(C)C1S(N)(=O)=O | true | CCC1CC2CC2(C)C1C(C)(C)C | C1=CC2NC2C1 | 202.279 | 50.5979 | -0.276 | 3 | 2 | 27 | 82.1 |
NC1=C(O)C(CC(O)C=C)=C(N)S1 | C=CC(O)Cc1c(N)sc(N)c1O | false | CCC(C)CC1C(C)CC(C)C1C | c1ccsc1 | 200.263 | 54.7164 | 0.7075 | 5 | 4 | 25 | 92.5 |
CCC1CC(C=C)C2=CSC(O)=C12 | C=CC1CC(CC)c2c1csc2O | false | CCC1CC(CC)C2C(C)CCC12 | c1scc2c1CCC2 | 194.299 | 56.5708 | 3.6206 | 2 | 1 | 27 | 20.23 |
CC1=NN(CS(=O)(=O)C=C)C(=N)S1 | C=CS(=O)(=O)Cn1nc(C)sc1=N | false | CCC(C)(C)CC1CC(C)CC1C | N=c1[nH]ncs1 | 219.291 | 49.8125 | 0.24829 | 6 | 1 | 22 | 75.81 |