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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC(=S)N2C1C=C(C)C2C=C | C=CC1C(C)=CC2C(C)NC(=S)N12 | false | CCC1C(C)CC2C(C)CC(C)C12 | S=C1NCC2C=CCN12 | 194.303 | 58.5647 | 1.4481 | 1 | 1 | 27 | 15.27 |
COC(C)C1=C2C(O)CC2=C(O)S1 | COC(C)c1sc(O)c2c1C(O)C2 | false | CCC(C)C1CC(C)C2CC(C)C12 | c1scc2c1CC2 | 200.259 | 50.0716 | 1.7506 | 4 | 2 | 25 | 49.69 |
C=C(C#CC1CO1)S(=O)(=O)CC=O | C=C(C#CC1CO1)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)CCC1CC1 | C1CO1 | 200.215 | 46.5068 | -0.484 | 4 | 0 | 21 | 63.74 |
CN=C1N=C(CCC=O)NS1(=O)=O | CN=C1N=C(CCC=O)NS1(=O)=O | true | CCCCC1CC(CC)C(C)(C)C1 | N=C1N=CNS1(=O)=O | 203.223 | 48.1475 | -0.7172 | 4 | 1 | 22 | 87.96 |
CC1=C2COCS(=O)(=O)CN2N=C1 | Cc1cnn2c1COCS(=O)(=O)C2 | false | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)COCc2ccnn2C1 | 202.235 | 45.5398 | 0.05152 | 5 | 0 | 23 | 61.19 |
C=C1CNC2=C(CCC=C1)N=CS2 | C=C1C=CCCc2ncsc2NC1 | false | CC1CCCCC2CCCC2CC1 | C=C1C=CCCc2ncsc2NC1 | 192.287 | 57.2047 | 2.6136 | 3 | 1 | 25 | 24.92 |
NN=C1NC=CON2C=CC(Cl)=C12 | NN=C1NC=COn2ccc(Cl)c21 | false | CCC1CCCCC2CCC(C)C12 | N=C1NC=COn2cccc21 | 198.613 | 49.0221 | 0.2648 | 4 | 2 | 20 | 64.57 |
ClC1=CN=NC2=C1N=CC2=CC#N | N#CC=C1C=Nc2c(Cl)cnnc21 | false | CCCC1CCC2C(C)CCCC12 | C=C1C=Nc2ccnnc21 | 190.593 | 48.784 | 1.75288 | 4 | 0 | 16 | 61.93 |
CCC#CC1C(O)C2=CSC(=N)N12 | CCC#CC1C(O)c2csc(=N)n21 | false | CCCCC1C(C)C2CCC(C)C12 | N=c1scc2n1CC2 | 194.259 | 50.2275 | 1.03057 | 4 | 2 | 23 | 49.01 |
NCC1NC(C=C1C#C)S(O)(=O)=O | C#CC1=CC(S(=O)(=O)O)NC1CN | false | CCC1CC(C(C)(C)C)CC1CC | C1=CCNC1 | 202.235 | 48.2307 | -1.3096 | 4 | 3 | 23 | 92.42 |
NCCC12C=CC(NS1(=O)=O)C2N | NCCC12C=CC(NS1(=O)=O)C2N | true | CCCC12CCC(CC1(C)C)C2C | O=S1(=O)NC2C=CC1C2 | 203.267 | 49.3613 | -1.7273 | 4 | 3 | 26 | 98.21 |
CC1CC2=NC(SN12)=NC1CC1O | CC1Cc2nc(=NC3CC3O)sn21 | false | CC1CC1CC1CC2CC(C)C2C1 | C1Cn2sc(=NC3CC3)nc21 | 197.263 | 48.4938 | 0.0956 | 5 | 1 | 24 | 50.41 |
NN1CCC2=CN=CNC2S1(=O)=O | NN1CCC2=CN=CNC2S1(=O)=O | true | CC1CCC2CCCCC2C1(C)C | O=S1(=O)NCCC2=CN=CNC21 | 202.239 | 47.9289 | -1.2629 | 5 | 2 | 23 | 87.79 |
CC(O)C1=C(C#C)N(C=C)C(=O)S1 | C#Cc1c(C(C)O)sc(=O)n1C=C | false | CCC1C(C)CC(C(C)C)C1CC | O=c1[nH]ccs1 | 195.243 | 53.5348 | 1.0449 | 4 | 1 | 22 | 42.23 |
CC(=O)C1=NN2SC=C(O)C2=NC1 | CC(=O)C1=NN2SC=C(O)C2=NC1 | true | CC(C)C1CCC2C(C)CCC2C1 | C1=CC2=NCC=NN2S1 | 197.219 | 50.5598 | 0.7067 | 6 | 1 | 20 | 65.26 |
CC(O)C1C(CNCS1(=O)=O)C#N | CC(O)C1C(C#N)CNCS1(=O)=O | false | CCC1CCCC(C)(C)C1C(C)C | O=S1(=O)CCCNC1 | 204.251 | 46.3613 | -1.14892 | 5 | 2 | 25 | 90.19 |
CC1CC(=CC1N)C1=C(C)C=CS1 | Cc1ccsc1C1=CC(N)C(C)C1 | false | CC1CC(C2CCCC2C)CC1C | C1=C(c2cccs2)CCC1 | 193.315 | 58.7894 | 2.80702 | 2 | 1 | 28 | 26.02 |
CC(=CC#C)C1NS(=O)(=O)CC1N | C#CC=C(C)C1NS(=O)(=O)CC1N | false | CCCC(C)C1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 200.263 | 51.2759 | -0.8052 | 3 | 2 | 25 | 72.19 |
CN1CC2(CO2)CN(C2CC2)C1=S | CN1CC2(CO2)CN(C2CC2)C1=S | true | CC1CC2(CC2)CC(C2CC2)C1C | S=C1NCC2(CO2)CN1C1CC1 | 198.291 | 53.639 | 0.4501 | 2 | 0 | 27 | 19.01 |
CC1C2CN3CC(O)C3S(=O)(=O)C12 | CC1C2CN3CC(O)C3S(=O)(=O)C12 | true | CC1CC2CC3C(C)C3C(C)(C)C12 | O=S1(=O)C2CC2CN2CCC21 | 203.263 | 46.7296 | -0.9481 | 4 | 1 | 26 | 57.61 |
CC(O)C(C)CCC(=O)S(C)(=O)=O | CC(O)C(C)CCC(=O)S(C)(=O)=O | true | CC(C)C(C)CCC(C)C(C)(C)C | 208.279 | 49.9296 | 0.3547 | 4 | 1 | 29 | 71.44 |
|
ON1C(=S)NC(=N)C11CNC1C#C | C#CC1NCC12C(=N)NC(=S)N2O | false | CCC1CCC12C(C)CC(C)C2C | N=C1NC(=S)NC12CNC2 | 196.235 | 50.4406 | -1.11323 | 4 | 4 | 21 | 71.38 |
CCC=C1C(CC)OC2=CSN=C12 | CCC=C1c2nscc2OC1CC | false | CCCC1C(CC)CC2CCCC21 | C=C1COc2csnc21 | 195.287 | 55.089 | 3.1075 | 3 | 0 | 26 | 22.12 |
OC1CCCCC1NC1=NC=NS1 | OC1CCCCC1Nc1ncns1 | false | CC1CCCCC1CC1CCCC1 | c1nsc(NC2CCCCC2)n1 | 199.279 | 51.7945 | 1.2535 | 5 | 2 | 26 | 58.04 |
NN1SC(N)=C(C(=C)CCO)C1=O | C=C(CCO)c1c(N)sn(N)c1=O | false | CCCC(C)C1C(C)CC(C)C1C | O=c1ccs[nH]1 | 201.251 | 53.8786 | -0.3986 | 6 | 3 | 24 | 94.27 |
CC1(C)CC(N1)C1=CC=C(CN)S1 | CC1(C)CC(c2ccc(CN)s2)N1 | false | CCC1CCC(C2CC(C)(C)C2)C1 | c1csc(C2CCN2)c1 | 196.319 | 56.7831 | 2.0198 | 3 | 2 | 29 | 38.05 |
CNN1CC(N)(CCN)CS1(=O)=O | CNN1CC(N)(CCN)CS1(=O)=O | true | CCCC1(C)CC(CC)C(C)(C)C1 | O=S1(=O)CCCN1 | 208.287 | 50.1423 | -2.1875 | 5 | 3 | 29 | 101.45 |
CC12OC1(C)C(=O)N(C(N)=S)C2=N | CC12OC1(C)C(=O)N(C(N)=S)C2=N | true | CC(C)C1C(C)C2(C)CC2(C)C1C | N=C1NC(=O)C2OC12 | 199.235 | 49.2531 | -0.40293 | 4 | 2 | 22 | 82.71 |
O=CC1N2C(=S)NC=C3CNCC123 | O=CC1N2C(=S)NC=C3CNCC312 | false | CCC1C2C(C)CCC3CCCC312 | S=C1NC=C2CNCC23CN13 | 195.247 | 51.1084 | -1.0165 | 3 | 2 | 22 | 44.14 |
O=S1(=O)OC(C=CC2CCN2)C=C1 | O=S1(=O)C=CC(C=CC2CCN2)O1 | false | CC1(C)CCC(CCC2CCC2)C1 | O=S1(=O)C=CC(C=CC2CCN2)O1 | 201.247 | 48.4805 | 0.1468 | 4 | 1 | 24 | 55.4 |
OC1CCCOC2CS(=O)(=O)CC12 | O=S1(=O)CC2OCCCC(O)C2C1 | false | CC1CCCCC2CC(C)(C)CC12 | O=S1(=O)CC2CCCCOC2C1 | 206.263 | 47.1246 | -0.4291 | 4 | 1 | 27 | 63.6 |
C1C2CCOC3=NSC(O3)=NNC12 | C1CC2CC2NN=C2OC(=NS2)O1 | false | C1CC2CCC(CCC3CC3C1)C2 | C1CC2CC2NN=C2OC(=NS2)O1 | 199.235 | 49.1457 | 0.6902 | 6 | 1 | 22 | 55.21 |
C=CC1CCOC=CC2=CSC1=C2 | C=CC1CCOC=Cc2csc1c2 | false | CCC1CCCCCC2CCC1C2 | C1=Cc2csc(c2)CCCO1 | 192.283 | 56.86 | 3.4087 | 2 | 0 | 25 | 9.23 |
CN(C)C1=NC2=C(CCC1)SN=C2 | CN(C)C1=Nc2cnsc2CCC1 | false | CC(C)C1CCCC2CCCC2C1 | C1=Nc2cnsc2CCC1 | 195.291 | 55.834 | 2.071 | 4 | 0 | 26 | 28.49 |
CC1(CO)CNCC11CS(=O)(=O)O1 | CC1(CO)CNCC12CS(=O)(=O)O2 | false | CCC1(C)CCCC12CC(C)(C)C2 | O=S1(=O)CC2(CCNC2)O1 | 207.251 | 45.6653 | -1.313 | 5 | 2 | 26 | 75.63 |
CC1CC1C1(C)CNC(=S)N(N)C1 | CC1CC1C1(C)CNC(=S)N(N)C1 | true | CC1CCC(C)(C2CC2C)CC1C | S=C1NCC(C2CC2)CN1 | 199.323 | 56.8721 | 0.7125 | 2 | 2 | 30 | 41.29 |
COCC(C(O)C=C)S(=O)(=O)NN | C=CC(O)C(COC)S(=O)(=O)NN | false | CCCC(C(C)CC)C(C)(C)CC | 210.255 | 48.1107 | -1.6586 | 5 | 3 | 27 | 101.65 |
|
C1CC2=CC3=NC(CNC1=N2)=CS3 | C1=C2CCC(=N2)NCc2csc1n2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=C2CCC(=N2)NCc2csc1n2 | 191.259 | 53.5997 | 1.7795 | 4 | 1 | 22 | 37.28 |
CCC1OC1C1=NSN(C=C)C1=O | C=Cn1snc(C2OC2CC)c1=O | false | CCC1CCC(C2CC2CC)C1C | O=c1[nH]snc1C1CO1 | 198.247 | 50.666 | 1.2552 | 5 | 0 | 23 | 47.42 |
CCC(=O)N1SC=CC1=NC(N)=O | CCC(=O)n1sccc1=NC(N)=O | false | CCC(C)C1CCCC1CC(C)C | N=c1ccs[nH]1 | 199.235 | 48.3729 | 0.5792 | 4 | 1 | 22 | 77.45 |
C=C1C(=O)C(C#C)N2SC(=O)C=C12 | C#CC1C(=O)C(=C)c2cc(=O)sn21 | false | CCC1C(C)C(C)C2CC(C)CC12 | C=C1C(=O)Cn2sc(=O)cc21 | 191.211 | 50.49 | 0.68 | 4 | 0 | 18 | 39.07 |
CC1CC1C1(C)C2CN2C(=S)N1N | CC1CC1C1(C)C2CN2C(=S)N1N | true | CC1CC1C1(C)C(C)C(C)C2CC21 | S=C1NC(C2CC2)C2CN12 | 197.307 | 54.7944 | 0.5595 | 2 | 1 | 28 | 32.27 |
CC1CN(C=C(C)C=O)C(=S)NN1 | CC(C=O)=CN1CC(C)NNC1=S | false | CCC(C)CC1CC(C)CCC1C | S=C1NCCNN1 | 199.279 | 54.8584 | 0.1723 | 3 | 2 | 26 | 44.37 |
C=C1CCN2C(CS1(=O)=O)C2C=O | C=C1CCN2C(C=O)C2CS1(=O)=O | false | CCC1C2CCC(C)C(C)(C)CC12 | C=C1CCN2CC2CS1(=O)=O | 201.247 | 47.8898 | -0.4297 | 4 | 0 | 24 | 54.22 |
OCC1=NC=C(S1)C1CC2OC2C1 | OCc1ncc(C2CC3OC3C2)s1 | false | CCC1CCC(C2CC3CC3C2)C1 | c1ncc(C2CC3OC3C2)s1 | 197.259 | 48.6728 | 1.2802 | 4 | 1 | 24 | 45.65 |
NCC1CC(=CO1)N1N=CSC1=O | NCC1CC(n2ncsc2=O)=CO1 | false | CCC1CCC(C2CCCC2C)C1 | O=c1scnn1C1=COCC1 | 199.235 | 49.1914 | -0.1492 | 6 | 1 | 22 | 70.14 |
CC(N)C1=NC=C2CC(N)C2=C1Cl | CC(N)c1ncc2c(c1Cl)C(N)C2 | false | CC(C)C1CCC2CC(C)C2C1C | c1cc2c(cn1)CC2 | 197.669 | 52.4818 | 1.3106 | 3 | 2 | 25 | 64.93 |
CON(C(N)=S)C(=O)C=C(C)C#N | CON(C(=O)C=C(C)C#N)C(N)=S | false | CCC(C)CC(C)C(CC)C(C)C | 199.235 | 50.0104 | 0.08988 | 4 | 1 | 22 | 79.35 |
|
CC1CCC(O)CS(=O)(=O)C1(C)O | CC1CCC(O)CS(=O)(=O)C1(C)O | true | CC1CCC(C)C(C)(C)C(C)(C)C1 | O=S1(=O)CCCCCC1 | 208.279 | 48.8154 | -0.0995 | 4 | 2 | 29 | 74.6 |
CCC1(C)OCC(=O)C(O)S1(=O)=O | CCC1(C)OCC(=O)C(O)S1(=O)=O | true | CCC1(C)CCC(C)C(C)C1(C)C | O=C1COCS(=O)(=O)C1 | 208.235 | 44.5816 | -0.5549 | 5 | 1 | 25 | 80.67 |
CNN1CCOC=C(C)CS1(=O)=O | CNN1CCOC=C(C)CS1(=O)=O | true | CCC1CCCCC(C)CC1(C)C | O=S1(=O)CC=COCCN1 | 206.267 | 49.2615 | -0.3134 | 4 | 1 | 27 | 58.64 |
CC(=C)C1=CSC(CCC2CC2)=N1 | C=C(C)c1csc(CCC2CC2)n1 | false | CC(C)C1CCC(CCC2CC2)C1 | c1csc(CCC2CC2)n1 | 193.315 | 57.867 | 3.5188 | 2 | 0 | 28 | 12.89 |
COC12OCC3C1NNC(=S)NC23 | COC12OCC3C1NNC(=S)NC32 | false | CCC12CCC3C1CCC(C)CC32 | S=C1NNC2C3COC2C3N1 | 201.251 | 48.7631 | -1.2914 | 4 | 3 | 24 | 54.55 |
CN=C1NS(=O)(=O)C2=C1C=C(N)S2 | CN=C1NS(=O)(=O)c2sc(N)cc21 | false | CCC1CC(C)(C)C2CC(C)CC12 | N=C1NS(=O)(=O)c2sccc21 | 217.275 | 51.5139 | -0.0014 | 5 | 2 | 20 | 84.55 |
CNCC(C(C)C)C1CS(=O)(=O)N1 | CNCC(C(C)C)C1CS(=O)(=O)N1 | true | CCCC(C(C)C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 206.311 | 52.9652 | -0.2204 | 3 | 2 | 31 | 58.2 |
CC(C)OC(=C)C=NNC(=S)NO | C=C(C=NNC(=S)NO)OC(C)C | false | CCC(C)CCCC(C)CC(C)C | 203.267 | 54.5089 | 0.7642 | 4 | 3 | 26 | 65.88 |
|
ClC1=CC2=C3C=C1C1OC(C31)C2=O | O=C1c2cc(Cl)c3cc2C2C1OC32 | false | CC1CC2C(C)C3CC4C1CC2C34 | O=C1c2ccc3cc2C2C1OC32 | 192.601 | 46.1375 | 2.0734 | 2 | 0 | 18 | 26.3 |
CN1C2C(C=O)C3(CC3)C1S2(=O)=O | CN1C2C(C=O)C3(CC3)C1S2(=O)=O | true | CCC1C2C(C)C(C2(C)C)C12CC2 | O=S1(=O)C2CC3(CC3)C1N2 | 201.247 | 45.4798 | -0.3923 | 4 | 0 | 24 | 54.45 |
CN1NS(=O)(=O)C2=CC(=C)C(=C)C12 | C=C1C=C2C(C1=C)N(C)NS2(=O)=O | false | CC1CC2C(C(C)CC2(C)C)C1C | C=C1C=C2C(NNS2(=O)=O)C1=C | 198.247 | 49.9695 | 0.1447 | 3 | 1 | 23 | 49.41 |
CNC(=S)NN=CC1=CCCNC1 | CNC(=S)NN=CC1=CCCNC1 | true | CCC(C)CCCC1CCCCC1 | C1=CCNCC1 | 198.295 | 58.8551 | -0.0142 | 3 | 3 | 27 | 48.45 |
CC1(N)C2(N)CNCC2NS1(=O)=O | CC1(N)C2(N)CNCC2NS1(=O)=O | true | CC1(C)CC2CCCC2(C)C1(C)C | O=S1(=O)CC2CNCC2N1 | 206.271 | 48.224 | -2.7364 | 5 | 4 | 27 | 110.24 |
CC(N)C1CC2CN(C)C(=S)NC12 | CC(N)C1CC2CN(C)C(=S)NC21 | false | CC(C)C1CC2CC(C)C(C)CC21 | S=C1NCC2CCC2N1 | 199.323 | 57.3981 | 0.1582 | 2 | 2 | 30 | 41.29 |
CCC(=N)N1C=C(Cl)C(N)=NC1=O | CCC(=N)n1cc(Cl)c(N)nc1=O | false | CCC(C)C1CC(C)C(C)CC1C | O=c1nccc[nH]1 | 200.629 | 51.3351 | 0.71427 | 5 | 2 | 22 | 84.76 |
NC1C2CC1N=C1C=NSN1CC2 | NC1C2CCN3SN=CC3=NC1C2 | false | CC1C2CCC3CCCC3CC1C2 | C1=NSN2CCC3CC(C3)N=C12 | 196.279 | 54.7114 | 0.454 | 5 | 1 | 25 | 53.98 |
CC1C2(C)CONS(=O)(=O)C12CN | CC1C2(C)CONS(=O)(=O)C12CN | true | CCC12C(C)C1(C)CCCC2(C)C | O=S1(=O)NOCC2CC21 | 206.267 | 47.0639 | -0.7955 | 4 | 2 | 27 | 81.42 |
CC=C1C2CCC1S(=O)(=O)OC=C2 | CC=C1C2C=COS(=O)(=O)C1CC2 | false | CCC1C2CCCC(C)(C)C1CC2 | C=C1C2C=COS(=O)(=O)C1CC2 | 200.259 | 49.4138 | 1.585 | 3 | 0 | 25 | 43.37 |
CC12C3CC(=NO)C1C3CS2(=O)=O | CC12C3CC(=NO)C1C3CS2(=O)=O | true | CCC1CC2C3CC(C)(C)C2(C)C13 | N=C1CC2C3CS(=O)(=O)C2C13 | 201.247 | 46.5003 | 0.2696 | 4 | 1 | 24 | 66.73 |
CC12CS(=O)(=O)C1N(C=C2)C(N)=N | CC12C=CN(C(=N)N)C1S(=O)(=O)C2 | false | CC(C)C1CCC2(C)CC(C)(C)C12 | O=S1(=O)CC2C=CNC21 | 201.251 | 48.5749 | -0.53003 | 3 | 2 | 24 | 87.25 |
CC(C)S(=O)(=O)N(O)C1=CC=CC1 | CC(C)S(=O)(=O)N(O)C1=CC=CC1 | true | CC(C)C(C)(C)C(C)C1CCCC1 | C1=CCC=C1 | 203.263 | 49.5213 | 1.2596 | 3 | 1 | 26 | 57.61 |
C=CCC(=O)C1=NC=C2C=NSN12 | C=CCC(=O)c1ncc2cnsn12 | false | CCCC(C)C1CCC2CCCC21 | c1ncn2sncc12 | 193.231 | 50.0085 | 1.5496 | 5 | 0 | 20 | 47.26 |
NC12CC3C(N3C1)C(=C2)S(O)(=O)=O | NC12C=C(S(=O)(=O)O)C3C(C1)N3C2 | false | CC12CC3C(C1)C3C(C(C)(C)C)C2 | C1=CC2C3CC1CN23 | 202.235 | 45.449 | -1.0743 | 4 | 2 | 23 | 83.4 |
COC1=CS(=O)(=O)C=C(C)CC=C1 | COC1=CS(=O)(=O)C=C(C)CC=C1 | true | CCC1CCCC(C)CC(C)(C)C1 | O=S1(=O)C=CC=CCC=C1 | 200.259 | 51.5258 | 1.7527 | 3 | 0 | 25 | 43.37 |
CC(NC1=C(N)C=NN1)S(C)(=O)=O | CC(Nc1[nH]ncc1N)S(C)(=O)=O | false | CC1CCCC1CC(C)C(C)(C)C | c1cn[nH]c1 | 204.255 | 50.9286 | -0.2056 | 5 | 3 | 25 | 100.87 |
CC1=C2OC=CC(=N)NNC(S2)=N1 | Cc1nc2sc1OC=CC(=N)NN2 | false | CC1CCCC2CC(CC1)CC2C | N=C1C=COc2cnc(s2)NN1 | 196.235 | 51.1041 | 1.25139 | 5 | 3 | 21 | 70.03 |
OC1C2CC3(O)COC2S(=O)(=O)C13 | O=S1(=O)C2OCC3(O)CC2C(O)C31 | false | CC1C2CC3(C)CCC2C(C)(C)C13 | O=S1(=O)C2CC3CC2COC31 | 206.219 | 41.5114 | -1.7484 | 5 | 2 | 23 | 83.83 |
CC#CC(=O)NOC1=C(C)N=NS1 | CC#CC(=O)NOc1snnc1C | false | CCCC(C)CCC1CCCC1C | c1csnn1 | 197.219 | 46.8667 | 0.27982 | 5 | 1 | 20 | 64.11 |
CC(C=CC(=C)C#N)C1=CC=NS1 | C=C(C#N)C=CC(C)c1ccns1 | false | CCC(C)CCC(C)C1CCCC1 | c1cnsc1 | 190.271 | 54.422 | 2.88258 | 3 | 0 | 23 | 36.68 |
CNC(=S)N1CC2C(C)CCC2=N1 | CNC(=S)N1CC2C(=N1)CCC2C | false | CCC(C)C1CC2CCC(C)C2C1 | C1CC2=NNCC2C1 | 197.307 | 57.6867 | 1.2084 | 2 | 1 | 28 | 27.63 |
C=C(NC(=S)N1CCC=CC1)C#N | C=C(C#N)NC(=S)N1CC=CCC1 | false | CCC(C)CC(C)C1CCCCC1 | C1=CCNCC1 | 193.275 | 55.8167 | 1.16008 | 2 | 1 | 24 | 39.06 |
NN=CC(C1CC1)C1=NC(O)=CS1 | NN=CC(c1nc(O)cs1)C1CC1 | false | CCCC(C1CC1)C1CCC(C)C1 | c1csc(CC2CC2)n1 | 197.263 | 51.9232 | 1.2868 | 5 | 2 | 24 | 71.5 |
NCC1CCOS(=O)(=O)OC1C=C | C=CC1OS(=O)(=O)OCCC1CN | false | CCC1CCCC(C)(C)CC1CC | O=S1(=O)OCCCCO1 | 207.251 | 47.1032 | -0.2024 | 5 | 1 | 26 | 78.62 |
COCCC1=CC(=NC=O)N(O)S1 | COCCc1cc(=NC=O)n(O)s1 | false | CCCCC1CC(C)C(CCC)C1 | N=c1ccs[nH]1 | 202.235 | 46.7005 | 0.0329 | 5 | 1 | 23 | 63.82 |
CCN=C1C=CN2C(O)=CSC2=N1 | CCN=c1ccn2c(O)csc2n1 | false | CCCC1CCC2C(C)CCC2C1 | N=c1ccn2ccsc2n1 | 195.247 | 50.8378 | 1.022 | 5 | 1 | 22 | 49.89 |
C=CC#CC1CN(C1)C1=NC=CS1 | C=CC#CC1CN(c2nccs2)C1 | false | CCCCC1CC(C2CCCC2)C1 | c1csc(N2CCC2)n1 | 190.271 | 55.79 | 1.7687 | 3 | 0 | 23 | 16.13 |
C=C(C=O)C(=CC#N)C1=NSC=N1 | C=C(C=O)C(=CC#N)c1ncsn1 | false | CCCC(C(C)CC)C1CCCC1 | c1ncsn1 | 191.215 | 48.703 | 1.20018 | 5 | 0 | 18 | 66.64 |
CCC1OC(CCN)C2=C1SN=C2 | CCC1OC(CCN)c2cnsc21 | false | CCCC1CC(CC)C2CCCC12 | c1nsc2c1COC2 | 198.291 | 52.6434 | 2.0143 | 4 | 1 | 27 | 48.14 |
C=CC#CCNC=NC1=CSN=C1 | C=CC#CCNC=Nc1cnsc1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 191.259 | 56.2417 | 1.5819 | 3 | 1 | 22 | 37.28 |
CN(C=O)C1=C(CC(N)=N)SN=C1 | CN(C=O)c1cnsc1CC(=N)N | false | CCC(C)C1CCCC1CC(C)C | c1cnsc1 | 198.251 | 52.1991 | 0.21417 | 4 | 2 | 23 | 83.07 |
N=C1CC2C3OC(C2=CN1)S3(=O)=O | N=C1CC2C(=CN1)C1OC2S1(=O)=O | false | CC1CCC2C(C1)C1CC2C1(C)C | N=C1CC2C(=CN1)C1OC2S1(=O)=O | 200.219 | 44.6332 | -0.43213 | 4 | 2 | 21 | 79.25 |
CC1CC(C)C(=O)C2N1CS2(=O)=O | CC1CC(C)N2CS(=O)(=O)C2C1=O | false | CC1CC(C)C2CC(C)(C)C2C1C | O=C1CCCN2CS(=O)(=O)C12 | 203.263 | 47.6638 | -0.0022 | 4 | 0 | 26 | 54.45 |
CN1NC2(C)C(C#C)C2(C)S1(=O)=O | C#CC1C2(C)NN(C)S(=O)(=O)C12C | false | CCC1C2(C)CC(C)C(C)(C)C12C | O=S1(=O)NNC2CC21 | 200.263 | 48.9515 | -0.4534 | 3 | 1 | 25 | 49.41 |
OC1=C(C2CCC2)N2SN=NC2=N1 | Oc1nc2nnsn2c1C1CCC1 | false | CC1CC2CCCC2C1C1CCC1 | c1nc2nnsn2c1C1CCC1 | 196.235 | 46.9158 | 1.1589 | 6 | 1 | 21 | 63.31 |
CC(=O)C1CC(C1)C1=NN=C(C)S1 | CC(=O)C1CC(c2nnc(C)s2)C1 | false | CC1CCC(C2CC(C(C)C)C2)C1 | c1nnc(C2CCC2)s1 | 196.275 | 50.792 | 1.92912 | 4 | 0 | 25 | 42.85 |
C=CC1C2(OCC(O2)S1(=O)=O)C=O | C=CC1C2(C=O)OCC(O2)S1(=O)=O | false | CCC1C2(CC)CCC(C2)C1(C)C | O=S1(=O)CC2OCC1O2 | 204.203 | 42.5248 | -0.7625 | 5 | 0 | 21 | 69.67 |
C=C1CNC2C3NNS(=O)(=O)C1C23 | C=C1CNC2C3NNS(=O)(=O)C1C23 | true | CC1CCC2C3CCC(C)(C)C1C23 | C=C1CNC2C3NNS(=O)(=O)C1C23 | 201.251 | 47.1879 | -1.681 | 4 | 3 | 24 | 70.23 |
ON1C2CCC(NC1=S)C1CC2N1 | ON1C(=S)NC2CCC1C1CC2N1 | false | CC1CC2CCC(C3CC2C3)C1C | S=C1NC2CCC(N1)C1CC2N1 | 199.279 | 51.4979 | -0.1728 | 3 | 3 | 26 | 47.53 |
CN=C1N(NC(C)=C1Cl)C1CC1N | CN=c1c(Cl)c(C)[nH]n1C1CC1N | false | CCC1C(C)C(C)CC1C1CC1C | N=c1cc[nH]n1C1CC1 | 200.673 | 51.6461 | 0.58062 | 3 | 2 | 26 | 59.1 |
CN1C(=S)NCC1=CC1=NC=NS1 | CN1C(=S)NCC1=Cc1ncns1 | false | CC1CCC(CC2CCCC2)C1C | S=C1NCC(=Cc2ncns2)N1 | 212.303 | 56.2497 | 0.6989 | 4 | 1 | 21 | 41.05 |
CC#CC1(C)C=CS(=O)(=O)N1C=N | CC#CC1(C)C=CS(=O)(=O)N1C=N | true | CCCC1(C)CCC(C)(C)C1CC | O=S1(=O)C=CCN1 | 198.247 | 50.5375 | 0.53457 | 3 | 1 | 23 | 61.23 |
NCC=CC1=CCC(=O)NS1(=O)=O | NCC=CC1=CCC(=O)NS1(=O)=O | true | CCCCC1CCC(C)CC1(C)C | O=C1CC=CS(=O)(=O)N1 | 202.235 | 47.9569 | -0.7651 | 4 | 2 | 23 | 89.26 |
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