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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CC1=C2COCC2=NS1 | O=Cc1snc2c1COC2 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 155.178 | 35.9945 | 0.9858 | 4 | 0 | 15 | 39.19 |
CC1=CC(=C(C)S1)[N+]([O-])=O | Cc1cc([N+](=O)[O-])c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.194 | 40.4474 | 2.27314 | 3 | 0 | 17 | 43.14 |
CC1=C2C(=O)OC2=C(N)S1 | Cc1sc(N)c2c1C(=O)O2 | false | CC1CC(C)C2C(C)CC12 | O=C1Oc2cscc21 | 155.178 | 38.4269 | 1.17132 | 4 | 1 | 15 | 52.32 |
CC1=CSC2=C1SC(=O)N2 | Cc1csc2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2sccc2s1 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CN1C(=C)OC=NNC1=S | C=C1OC=NNC(=S)N1C | false | CC1CCCCC(C)C1C | C=C1NC(=S)NN=CO1 | 157.198 | 42.2137 | 0.2374 | 3 | 1 | 17 | 36.86 |
CC1=CS(=O)(=O)NC1C#N | CC1=CS(=O)(=O)NC1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
NCC1=NSC(=N1)C1CO1 | NCc1nsc(C2CO2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(C2CO2)n1 | 157.198 | 36.4934 | 0.0681 | 5 | 1 | 17 | 64.33 |
CC1(C)CS(=O)(=O)C=CO1 | CC1(C)CS(=O)(=O)C=CO1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)C=COCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1C(=N)NS(=O)(=O)C1=C | C=C1C(C)C(=N)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=N)NS1(=O)=O | 160.198 | 38.0862 | 0.04647 | 3 | 2 | 18 | 70.02 |
CC1(C)NC2=NSC(N)=C12 | CC1(C)Nc2nsc(N)c21 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CN2 | 155.226 | 43.1751 | 1.3859 | 4 | 2 | 19 | 50.94 |
CN=C1N(C)C=CC=C1Cl | CN=c1c(Cl)cccn1C | false | CCC1C(C)CCCC1C | N=c1cccc[nH]1 | 156.616 | 41.91 | 1.209 | 2 | 0 | 19 | 17.29 |
C1COCC2=C(N1)N=NS2 | C1COCc2snnc2N1 | false | C1CCC2CCCC2CC1 | C1COCc2snnc2N1 | 157.198 | 38.0547 | 0.4802 | 5 | 1 | 17 | 47.04 |
CC#CC1=CSC(=C1)C#C | C#Cc1cc(C#CC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 146.214 | 44.806 | 2.1008 | 1 | 0 | 16 | 0 |
CC1(CO1)S(=O)(=O)CC=C | C=CCS(=O)(=O)C1(C)CO1 | false | CCCC(C)(C)C1(C)CC1 | C1CO1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 46.67 |
O=S1(=O)C=NC2=C1OC=N2 | O=S1(=O)C=Nc2ncoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2ncoc21 | 158.138 | 31.8408 | 0.1217 | 5 | 0 | 12 | 72.53 |
ClC1=CC=C(OC=C)C=C1 | C=COc1ccc(Cl)cc1 | false | CCCC1CCC(C)CC1 | c1ccccc1 | 154.596 | 42.277 | 2.8623 | 1 | 0 | 17 | 9.23 |
CC(=C)OC1=NC(=N)NS1 | C=C(C)Oc1nc(=N)[nH]s1 | false | CC(C)CC1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 37.7614 | 0.86307 | 4 | 2 | 17 | 61.76 |
C=C1COS(=O)(=O)N1C=N | C=C1COS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | C=C1COS(=O)(=O)N1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
OCC1=C(C=C)C(=O)SN1 | C=Cc1c(CO)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 157.194 | 40.9535 | 0.5717 | 3 | 2 | 17 | 53.09 |
OC1=CC(Cl)=CC(=O)N=C1 | O=c1cc(Cl)cc(O)cn1 | false | CC1CCC(C)CC(C)C1 | O=c1cccccn1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CC1=CC2=C(C1)C(N)=CS2 | CC1=Cc2scc(N)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
O=CC1=CC2=C(C1)C=NS2 | O=CC1=Cc2sncc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sncc2C1 | 151.19 | 39.859 | 1.2815 | 3 | 0 | 15 | 29.96 |
CC1=CSC2=C1OC(O)=C2 | Cc1csc2cc(O)oc12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
CNC1(C)CC2=CSC=C12 | CNC1(C)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 153.25 | 44.4347 | 1.7388 | 2 | 1 | 21 | 12.03 |
OCC=CC1CS(=O)(=O)O1 | O=S1(=O)CC(C=CCO)O1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC1=CS(=O)(=O)C2CNC12 | CC1=CS(=O)(=O)C2CNC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)C=CC2NCC21 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
C#CC1=C2SC=NN2C=C1 | C#Cc1ccn2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnn2c1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
CCNNS(=O)(=O)OCC | CCNNS(=O)(=O)OCC | true | CCCCC(C)(C)CCC | 168.218 | 37.3582 | -0.6182 | 4 | 2 | 22 | 67.43 |
|
NCC(=C)C(=C)S(N)(=O)=O | C=C(CN)C(=C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.214 | 40.4416 | -0.6965 | 3 | 2 | 20 | 86.18 |
|
CN1CC(N)CONC1=S | CN1CC(N)CONC1=S | true | CC1CCCC(C)C(C)C1 | S=C1NCCCON1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
CCCNN(C)C(=S)NC | CCCNN(C)C(=S)NC | true | CCCCC(C)C(C)CC | 161.274 | 47.7144 | 0.3371 | 2 | 2 | 25 | 27.3 |
|
S=C1NOCCCC=CN1 | S=C1NC=CCCCON1 | false | CC1CCCCCCCC1 | S=C1NC=CCCCON1 | 158.226 | 43.1954 | 0.6896 | 2 | 2 | 20 | 33.29 |
CC1NC1CNS(C)(=O)=O | CC1NC1CNS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 164.23 | 39.2322 | -1.1041 | 3 | 2 | 22 | 68.11 |
CC1NCC2=C1C(Cl)=CN2 | CC1NCc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c([nH]1)CNC2 | 156.616 | 41.0574 | 1.8323 | 1 | 2 | 19 | 27.82 |
CC1CC(=C)NC(=S)NO1 | C=C1CC(C)ONC(=S)N1 | false | CC1CCC(C)CC(C)C1 | C=C1CCONC(=S)N1 | 158.226 | 43.1734 | 0.688 | 2 | 2 | 20 | 33.29 |
CN(C)C(=S)NOCC#C | C#CCONC(=S)N(C)C | false | CCCCCC(C)C(C)C | 158.226 | 44.2057 | -0.0127 | 2 | 1 | 20 | 24.5 |
|
CS(=O)(=O)C1=CC2CC1O2 | CS(=O)(=O)C1=CC2CC1O2 | true | CC(C)(C)C1CC2CC1C2 | C1=CC2CC1O2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CN1CCN(CC=C)C1=S | C=CCN1CCN(C)C1=S | false | CCCC1CCC(C)C1C | S=C1NCCN1 | 156.254 | 46.998 | 0.7047 | 1 | 0 | 22 | 6.48 |
CC1=C(NC(N)=S)C=CC1 | CC1=C(NC(N)=S)C=CC1 | true | CC(C)CC1CCCC1C | C1=CCC=C1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
NCCOS(=O)(=O)C1CN1 | NCCOS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 166.202 | 35.7169 | -1.7792 | 5 | 2 | 20 | 91.33 |
CC(C)=C(C#N)S(N)(=O)=O | CC(C)=C(C#N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 160.198 | 37.0942 | 0.09238 | 3 | 1 | 18 | 83.95 |
|
CC(C)(CN)C1=CSC=C1 | CC(C)(CN)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.3994 | 1.9844 | 2 | 1 | 23 | 26.02 |
O=S1(=O)CNC2(CNC2)C1 | O=S1(=O)CNC2(CNC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CNC2(CNC2)C1 | 162.214 | 37.3902 | -1.6961 | 4 | 2 | 20 | 58.2 |
CC1CC=NNCS1(=O)=O | CC1CC=NNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCC=NNC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CCC(N)CN(C)C(N)=S | CCC(N)CN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 161.274 | 47.6818 | -0.1009 | 2 | 2 | 25 | 55.28 |
|
CN1C(C#C)C2=CSC=C12 | C#CC1c2cscc2N1C | false | CCC1C(C)C2CCCC12 | c1scc2c1CN2 | 149.218 | 44.296 | 1.8722 | 2 | 0 | 17 | 3.24 |
CCC1CCNN1C(N)=S | CCC1CCNN1C(N)=S | true | CCC1CCCC1C(C)C | C1CNNC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
NC(=S)N1C2CCC(=O)C12 | NC(=S)N1C2CCC(=O)C21 | false | CC(C)C1C2CCC(C)C21 | O=C1CCC2NC12 | 156.21 | 40.4414 | -0.3543 | 2 | 1 | 18 | 46.1 |
CN=C1NC(=S)NCC1C | CN=C1NC(=S)NCC1C | true | CCC1CC(C)CCC1C | N=C1CCNC(=S)N1 | 157.242 | 46.2594 | 0.1285 | 2 | 2 | 21 | 36.42 |
O=CC1=NSC2=C1C=CC2 | O=Cc1nsc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 151.19 | 40.2395 | 1.5249 | 3 | 0 | 15 | 29.96 |
COC1=NSC(=C1)[N+]([O-])=O | COc1cc([N+](=O)[O-])sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 160.154 | 35.3204 | 1.0599 | 5 | 0 | 14 | 65.26 |
CC1=C(CC#C)NC(=N)S1 | C#CCc1[nH]c(=N)sc1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 152.222 | 41.7984 | 1.03979 | 2 | 2 | 18 | 39.64 |
C=CC1=NC(=NS1)C1CN1 | C=Cc1nc(C2CN2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)ns1 | 153.21 | 40.7437 | 0.8254 | 4 | 1 | 17 | 47.72 |
N=C1C=CSN1NCC=O | N=c1ccsn1NCC=O | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 157.198 | 38.4554 | -0.22853 | 5 | 2 | 17 | 57.88 |
CN1C=NCC2CN2C1=S | CN1C=NCC2CN2C1=S | true | CC1CCCC2CC2C1C | S=C1NC=NCC2CN12 | 155.226 | 44.214 | -0.0708 | 2 | 0 | 19 | 18.61 |
NCCCC1=C(Cl)C=NS1 | NCCCc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 176.672 | 44.4994 | 1.6878 | 3 | 1 | 19 | 38.91 |
CC1=CC(=CC=C1Cl)C#C | C#Cc1ccc(Cl)c(C)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 150.608 | 44.124 | 2.62972 | 0 | 0 | 17 | 0 |
NC1=C2C=CCOC2=CS1 | Nc1scc2c1C=CCO2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2OC1 | 153.206 | 43.2604 | 1.7359 | 3 | 1 | 17 | 35.25 |
NC1=C2CCN2C(N)=C1Cl | Nc1c(Cl)c(N)n2c1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 157.604 | 41.9708 | 0.862 | 3 | 2 | 18 | 56.97 |
CC1NC(=S)N2C=NC=C12 | CC1NC(=S)n2cncc21 | false | CC1CC(C)C2CCCC12 | S=C1NCc2cncn21 | 153.21 | 41.7737 | 0.6803 | 3 | 1 | 17 | 29.85 |
NCC1=NN=C(S1)[N+]([O-])=O | NCc1nnc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 160.158 | 34.4548 | -0.095 | 6 | 1 | 14 | 94.94 |
O=CC1=NC(=CS1)C1CN1 | O=Cc1nc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)cs1 | 154.194 | 38.2452 | 0.5999 | 4 | 1 | 16 | 51.9 |
CN1CC=CC(=C)S1(=O)=O | C=C1C=CCN(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1C=CCNS1(=O)=O | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
CC1=NC=C(S1)C1(C)CC1 | Cc1ncc(C2(C)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1ncc(C2CC2)s1 | 153.25 | 43.437 | 2.50302 | 2 | 0 | 21 | 12.89 |
CNN1SC(=O)C=C1NC | CNc1cc(=O)sn1NC | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 159.214 | 43.4104 | 0.1248 | 5 | 2 | 19 | 46.06 |
CN(C)C1=C(Cl)C(N)=NO1 | CN(C)c1onc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 161.592 | 40.2524 | 0.9762 | 4 | 1 | 18 | 55.29 |
C=CCC1=C2CNC2=CS1 | C=CCc1scc2c1CN2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 151.234 | 45.5467 | 2.4021 | 2 | 1 | 19 | 12.03 |
CC1=C(C=O)C(=CS1)C#C | C#Cc1csc(C)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.202 | 42.3785 | 1.85032 | 2 | 0 | 16 | 17.07 |
OC1=COC(CC=C)=C1Cl | C=CCc1occ(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.584 | 39.2838 | 2.3671 | 2 | 1 | 17 | 33.37 |
NC12CC1S(=O)(=O)N(O)C2 | NC12CC1S(=O)(=O)N(O)C2 | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)NCC2CC21 | 164.186 | 32.7357 | -1.5092 | 4 | 2 | 18 | 83.63 |
CCC=COC1=CC=NS1 | CCC=COc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CC1(C)CC(=N)NS1(=O)=O | CC1(C)CC(=N)NS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | N=C1CCS(=O)(=O)N1 | 162.214 | 38.4782 | 0.06537 | 3 | 2 | 20 | 70.02 |
C=CN1CC=NNS1(=O)=O | C=CN1CC=NNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCC=NN1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
COC12CC(C1)CS2(=O)=O | COC12CC(C1)CS2(=O)=O | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)CC2CC1C2 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CC1(C)CON(C1)C(N)=S | CC1(C)CON(C(N)=S)C1 | false | CC(C)C1CCC(C)(C)C1 | C1CNOC1 | 160.242 | 43.2244 | 0.5034 | 2 | 1 | 22 | 38.49 |
CC1=CC=C(Cl)C=C1CO | Cc1ccc(Cl)cc1CO | false | CCC1CC(C)CCC1C | c1ccccc1 | 156.612 | 42.1118 | 2.14072 | 1 | 1 | 19 | 20.23 |
CC#CC1=NC(C=C)=NS1 | C=Cc1nsc(C#CC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 150.206 | 42.552 | 1.5525 | 3 | 0 | 16 | 25.78 |
S=C1NOCC2C=CCN12 | S=C1NOCC2C=CCN12 | true | CC1CCCC2CCCC12 | S=C1NOCC2C=CCN12 | 156.21 | 41.3197 | 0.0465 | 2 | 1 | 18 | 24.5 |
CC1=CCN(C1)S(C)(=O)=O | CC1=CCN(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.38 |
CC1CNC(=O)N1C(N)=S | CC1CNC(=O)N1C(N)=S | true | CC(C)C1C(C)CCC1C | O=C1NCCN1 | 159.214 | 41.4851 | -0.3563 | 2 | 2 | 19 | 58.36 |
CN1SC(C=C1C=C)=NN | C=Cc1cc(=NN)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 155.226 | 43.1314 | 0.504 | 4 | 1 | 19 | 43.31 |
CC(=C)CC1=C(N)N=CS1 | C=C(C)Cc1scnc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
CC(C)N1SC(O)=CC1=O | CC(C)n1sc(O)cc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1ccs[nH]1 | 159.21 | 40.6288 | 1.1963 | 4 | 1 | 19 | 42.23 |
CC1(CCC1)C1=CSN=C1 | CC1(c2cnsc2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1CCC1 | 153.25 | 43.317 | 2.5847 | 2 | 0 | 21 | 12.89 |
CC1NS(=O)(=O)CC1C#C | C#CC1CS(=O)(=O)NC1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 159.21 | 38.7075 | -0.4427 | 2 | 1 | 19 | 46.17 |
CS(=O)(=O)C1(O)CCNC1 | CS(=O)(=O)C1(O)CCNC1 | true | CC(C)(C)C1(C)CCCC1 | C1CCNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
O=S1(=O)NCC2=CC=CC12 | O=S1(=O)NCC2=CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2=CC=CC21 | 157.194 | 37.9335 | -0.2158 | 2 | 1 | 17 | 46.17 |
NCCC=CC1=CSN=C1 | NCCC=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
O=S1(=O)NCC2=C1CC=C2 | O=S1(=O)NCC2=C1CC=C2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2=C1CC=C2 | 157.194 | 37.7055 | 0.1334 | 2 | 1 | 17 | 46.17 |
CCC1(N)CCOS1(=O)=O | CCC1(N)CCOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.6982 | -0.1985 | 4 | 1 | 21 | 69.39 |
OC1C2CNC1S(=O)(=O)C2 | O=S1(=O)CC2CNC1C2O | false | CC1C2CCC1C(C)(C)C2 | O=S1(=O)CC2CNC1C2 | 163.198 | 35.0743 | -1.6788 | 4 | 2 | 19 | 66.4 |
COCCS(=O)(=O)C1CN1 | COCCS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 65.31 |
CC1=C(N)N=C(CC=O)S1 | Cc1sc(CC=O)nc1N | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 156.21 | 41.0314 | 0.77512 | 4 | 1 | 18 | 55.98 |
CNC1CCOCS1(=O)=O | CNC1CCOCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCOC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
ON1C=NSC1=NCC=C | C=CCN=c1sncn1O | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 157.198 | 37.9155 | 0.2686 | 5 | 1 | 17 | 50.41 |
C#CC1=CSC(=N1)C1CC1 | C#Cc1csc(C2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 149.218 | 42.024 | 2.0018 | 2 | 0 | 17 | 12.89 |
NC1=NC2=C(N1)OC=C2Cl | Nc1nc2c(Cl)coc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccoc2[nH]1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
CC1=CN(CC=O)C(=O)S1 | Cc1cn(CC=O)c(=O)s1 | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 39.38 | 0.41712 | 4 | 0 | 17 | 39.07 |
CC(N)C(C)C1=CSC=C1 | CC(N)C(C)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.3834 | 2.1988 | 2 | 1 | 23 | 26.02 |
CN=C1NC(=O)SN1C=C | C=Cn1sc(=O)[nH]c1=NC | false | CCC1CC(C)CC1CC | N=c1[nH]sc(=O)[nH]1 | 157.198 | 40.8037 | -0.1311 | 4 | 1 | 17 | 50.15 |
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