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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OCC2=C(C=CO1)C(=N)SN2 | CC1OC=Cc2c([nH]sc2=N)CO1 | false | CC1CCCC2C(C)CCC2CC1 | N=c1s[nH]c2c1C=COCOC2 | 198.247 | 48.8944 | 1.41917 | 4 | 2 | 23 | 58.1 |
C=CNC(=S)N1C2CC2ONC1=O | C=CNC(=S)N1C(=O)NOC2CC21 | false | CCCC(C)C1C(C)CCC2CC21 | O=C1NOC2CC2N1 | 199.235 | 49.5794 | 0.1021 | 3 | 2 | 22 | 53.6 |
COC1=C(C)SC2=C1C(C)=CNO2 | COc1c(C)sc2c1C(C)=CNO2 | false | CCC1C(C)CC2CCCC(C)C21 | C1=Cc2ccsc2ON1 | 197.259 | 53.0227 | 2.32292 | 4 | 1 | 24 | 30.49 |
CC1=NSN=C1C1CC2NC1C2=O | Cc1nsnc1C1CC2NC1C2=O | false | CC1CCCC1C1CC2CC1C2C | O=C1C2CC(c3cnsn3)C1N2 | 195.247 | 47.7227 | 0.24332 | 5 | 1 | 22 | 54.88 |
ON1CC(C(=C)CCC#N)S1(=O)=O | C=C(CCC#N)C1CN(O)S1(=O)=O | false | CCCCC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 202.235 | 45.1873 | 0.24958 | 4 | 1 | 23 | 81.4 |
CN1NC(=S)NC2=CC3NC3C12C | CN1NC(=S)NC2=CC3NC3C21C | false | CC1CC(C)C2(C)C(C1)CC1CC12 | S=C1NNC2C(=CC3NC32)N1 | 196.279 | 53.8321 | -0.6925 | 3 | 3 | 25 | 49.24 |
CC=C1CC2NC2C2=CSC=C2C1 | CC=C1Cc2cscc2C2NC2C1 | false | CCC1CC2CCCC2C2CC2C1 | C=C1Cc2cscc2C2NC2C1 | 191.299 | 56.0617 | 2.6535 | 2 | 1 | 26 | 21.94 |
N=C1SN=C2OC3=C(C4CC3N4)N12 | N=c1snc2oc3c(n12)C1CC3N1 | false | CC1CCC2CC3C4CC(C4)C3C12 | N=c1snc2oc3c(n12)C1CC3N1 | 194.219 | 44.4244 | 0.55737 | 6 | 2 | 19 | 66.32 |
CC1(CS(O)(=O)=O)C2COC1C2N | CC1(CS(=O)(=O)O)C2COC1C2N | false | CC1C2CCC1C2(C)CC(C)(C)C | C1OC2CC1C2 | 207.251 | 45.728 | -0.7636 | 4 | 2 | 26 | 89.62 |
C=CC1C=CC=CC2=CSC(=N)N12 | C=CC1C=CC=Cc2csc(=N)n21 | false | CCC1CCCCC2CCC(C)C12 | N=c1scc2n1CC=CC=C2 | 190.271 | 55.5717 | 2.33917 | 3 | 1 | 23 | 28.78 |
COC12CC(C1)(C#C)N(C)S2(=O)=O | C#CC12CC(OC)(C1)S(=O)(=O)N2C | false | CCC12CC(CC)(C1)C(C)(C)C2C | O=S1(=O)NC2CC1C2 | 201.247 | 47.2208 | -0.2299 | 3 | 0 | 24 | 46.61 |
CC#CC=NNC(=S)N(O)CCO | CC#CC=NNC(=S)N(O)CCO | true | CCCCCCC(C)C(C)CCC | 201.251 | 53.254 | -0.4465 | 4 | 3 | 24 | 68.09 |
|
CC12OC1CC=CC2ONC(N)=S | CC12OC1CC=CC2ONC(N)=S | true | CC(C)CCC1CCCC2CC12C | C1=CCC2OC2C1 | 200.263 | 51.8291 | 0.2372 | 3 | 2 | 25 | 59.81 |
CCN1C2C(OC=C2OC)S1(=O)=O | CCN1C2C(OC)=COC2S1(=O)=O | false | CCC1CCC2C1C(CC)C2(C)C | O=S1(=O)NC2C=COC21 | 205.235 | 45.0528 | -0.1356 | 4 | 0 | 24 | 55.84 |
CNC(=S)NC1=NC2CNC2C1=C | C=C1C(NC(=S)NC)=NC2CNC12 | false | CCC(C)CC1CC2CCC2C1C | C=C1C=NC2CNC12 | 196.279 | 56.9471 | -0.611 | 3 | 3 | 25 | 48.45 |
CNNC(=O)C=CCC1=NSC=N1 | CNNC(=O)C=CCc1ncsn1 | false | CCCC(C)CCCC1CCCC1 | c1ncsn1 | 198.251 | 49.9554 | -0.1126 | 5 | 2 | 23 | 66.91 |
ON=C1C2(CNC2CS1(=O)=O)C#N | N#CC12CNC1CS(=O)(=O)C2=NO | false | CCC1C(C)(C)CC2CCC21CC | N=C1C2CNC2CS1(=O)=O | 201.207 | 42.845 | -1.31572 | 6 | 2 | 20 | 102.55 |
N=C1NC2=NSC=C2C11CC(=O)O1 | N=C1Nc2nscc2C12CC(=O)O2 | false | CC1CC2(C1)C(C)CC1CCCC12 | N=C1Nc2nscc2C12CC(=O)O2 | 195.203 | 45.8504 | 0.68807 | 5 | 2 | 18 | 75.07 |
NCCC1=NSC(=C1)C1=COC=C1 | NCCc1cc(-c2ccoc2)sn1 | false | CCCC1CCC(C2CCCC2)C1 | c1cc(-c2ccoc2)sn1 | 194.259 | 52.5744 | 1.9043 | 4 | 1 | 23 | 52.05 |
CC=CC1(C)C(C)S(=O)(=O)C1(C)O | CC=CC1(C)C(C)S(=O)(=O)C1(C)O | true | CCCC1(C)C(C)C(C)(C)C1(C)C | O=S1(=O)CCC1 | 204.291 | 51.9266 | 1.0942 | 3 | 1 | 29 | 54.37 |
CC1CN2C1C(O)S(=O)(=O)CC2=O | CC1CN2C(=O)CS(=O)(=O)C(O)C12 | false | CC1CC(C)(C)C(C)C2C(C)CC12 | O=C1CS(=O)(=O)CC2CCN12 | 205.235 | 44.4586 | -1.4199 | 4 | 1 | 24 | 74.68 |
CC1=C(C)C(CS(C)(=O)=O)=NOC1 | CC1=C(C)C(CS(C)(=O)=O)=NOC1 | true | CC1CCCC(CC(C)(C)C)C1C | C1=CCON=C1 | 203.263 | 51.4718 | 0.7536 | 4 | 0 | 26 | 55.73 |
CC12CCS(=O)(=O)C1(CO)CNC2 | CC12CCS(=O)(=O)C1(CO)CNC2 | true | CCC12CCCC1(C)CCC2(C)C | O=S1(=O)CCC2CNCC21 | 205.279 | 49.1973 | -0.8545 | 4 | 2 | 28 | 66.4 |
CCC(C=CC=C)S(=O)(=O)C#CC | C=CC=CC(CC)S(=O)(=O)C#CC | false | CCCCC(CC)C(C)(C)CCC | 198.287 | 55.7858 | 1.9028 | 2 | 0 | 27 | 34.14 |
|
CS(=O)(=O)CCCC1(CNC1)C=C | C=CC1(CCCS(C)(=O)=O)CNC1 | false | CCC1(CCCC(C)(C)C)CCC1 | C1CNC1 | 203.307 | 54.4445 | 0.5868 | 3 | 1 | 30 | 46.17 |
NS(=O)(=O)C(=C)C1CC(=O)NC=N1 | C=C(C1CC(=O)NC=N1)S(N)(=O)=O | false | CC1CCCC(C(C)C(C)(C)C)C1 | O=C1CCN=CN1 | 203.223 | 47.2869 | -1.2946 | 4 | 2 | 22 | 101.62 |
CC=C(C)C1=C(Cl)C(=O)C=C(C)N1 | CC=C(C)c1[nH]c(C)cc(=O)c1Cl | false | CCC(C)C1CC(C)CC(C)C1C | O=c1cc[nH]cc1 | 197.665 | 56.1347 | 2.75992 | 1 | 1 | 25 | 32.86 |
COC(C)(C=CN(O)C(N)=S)C#C | C#CC(C)(C=CN(O)C(N)=S)OC | false | CCC(C)(CC)CCC(C)C(C)C | 200.263 | 53.7979 | 0.4732 | 3 | 2 | 25 | 58.72 |
|
OC1CC1C1=CC=C(Cl)C=NC1=O | O=c1ncc(Cl)ccc1C1CC1O | false | CC1CCC(C)C(C2CC2C)CC1 | O=c1nccccc1C1CC1 | 197.621 | 48.8818 | 0.9434 | 3 | 1 | 21 | 50.19 |
NC(=O)CCC1NC2CC2S1(=O)=O | NC(=O)CCC1NC2CC2S1(=O)=O | true | CC(C)CCC1CC2CC2C1(C)C | O=S1(=O)CNC2CC21 | 204.251 | 46.4649 | -1.2631 | 4 | 2 | 25 | 89.26 |
CC1(C)C2C1(NCS2(=O)=O)C1CN1 | CC1(C)C2C1(C1CN1)NCS2(=O)=O | false | CC1(C)CCC2(C3CC3)C1C2(C)C | O=S1(=O)CNC2(C3CN3)CC21 | 202.279 | 49.0132 | -0.9191 | 4 | 2 | 27 | 68.11 |
CCC(=O)NC(=S)NC1CCC=C1 | CCC(=O)NC(=S)NC1C=CCC1 | false | CCC(C)CC(C)CC1CCCC1 | C1=CCCC1 | 198.291 | 56.3294 | 1.1057 | 2 | 2 | 27 | 41.13 |
NC1=CSN=C1C=C(CC#N)C#C | C#CC(=Cc1nscc1N)CC#N | false | CCCC(CC)CC1CCCC1C | c1cnsc1 | 189.243 | 53.5664 | 1.65558 | 4 | 1 | 20 | 62.7 |
CC1CC(C)=CN(O)C(=S)NC1=N | CC1=CN(O)C(=S)NC(=N)C(C)C1 | false | CC1CC(C)C(C)CC(C)C(C)C1 | N=C1CCC=CNC(=S)N1 | 199.279 | 54.6239 | 1.47297 | 3 | 3 | 26 | 59.35 |
NC(=S)N1CC(C=N1)C1(CN1)C#N | N#CC1(C2C=NN(C(N)=S)C2)CN1 | false | CCC1(C2CCC(C(C)C)C2)CC1 | C1=NNCC1C1CN1 | 195.251 | 51.8201 | -0.98682 | 4 | 2 | 22 | 87.35 |
CC1CNC(=S)N(O)C2CC1(O)C2 | CC1CNC(=S)N(O)C2CC1(O)C2 | true | CC1CCC(C)C2(C)CC(C2)C1C | S=C1NCCC2CC(C2)N1 | 202.279 | 51.362 | 0.0953 | 3 | 3 | 27 | 55.73 |
CC12CC=CC(O1)S(=O)(=O)NCC2 | CC12CC=CC(O1)S(=O)(=O)NCC2 | true | CC12CCCC(C1)C(C)(C)CCC2 | O=S1(=O)NCCC2CC=CC1O2 | 203.263 | 48.5745 | 0.3708 | 3 | 1 | 26 | 55.4 |
NN=C1SN=CN1C(=O)C1CCC1 | NN=c1sncn1C(=O)C1CCC1 | false | CCC1CCCC1C(C)C1CCC1 | N=c1sncn1C(=O)C1CCC1 | 198.251 | 47.8219 | 0.1593 | 6 | 1 | 23 | 73.27 |
CC=NN=C(CO)NC(=S)N1CC1 | CC=NN=C(CO)NC(=S)N1CC1 | true | CCCCC(CC)CC(C)C1CC1 | C1CN1 | 200.267 | 55.9935 | -0.427 | 4 | 2 | 25 | 59.99 |
COC(=C)C(O)C1=CC(Cl)=CN1C | C=C(OC)C(O)c1cc(Cl)cn1C | false | CCC(C)C(C)C1CC(C)CC1C | c1cc[nH]c1 | 201.653 | 51.5318 | 1.872 | 3 | 1 | 25 | 34.39 |
CC1OC2=C(COCC1=O)SN=N2 | CC1Oc2nnsc2COCC1=O | false | CC1CCCC2CCCC2CC1C | O=C1COCc2snnc2OC1 | 200.219 | 44.662 | 0.4047 | 6 | 0 | 21 | 61.31 |
CCC(=C)C1(CCOS1(=O)=O)OC | C=C(CC)C1(OC)CCOS1(=O)=O | false | CCC(C)C1(CC)CCCC1(C)C | O=S1(=O)CCCO1 | 206.263 | 48.6598 | 1.0454 | 4 | 0 | 27 | 52.6 |
CC12CN1NC(=S)N1N=COCC21 | CC12CN1NC(=S)N1N=COCC12 | false | CC1CC2CC2(C)C2CCCCC12 | S=C1NN2CC2C2COC=NN12 | 198.251 | 50.9157 | -0.4921 | 4 | 1 | 23 | 39.87 |
NC1CCC1C(C=C)C1=NSC=N1 | C=CC(c1ncsn1)C1CCC1N | false | CCC(C1CCCC1)C1CCC1C | c1nc(CC2CCC2)ns1 | 195.291 | 53.5464 | 1.545 | 4 | 1 | 26 | 51.8 |
NCC1CC1(O)C1NS(=O)(=O)C=C1 | NCC1CC1(O)C1C=CS(=O)(=O)N1 | false | CCC1CC1(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC(C2CC2)N1 | 204.251 | 47.0947 | -1.4886 | 4 | 3 | 25 | 92.42 |
NC1C=C(OS1(=O)=O)C#CCCO | NC1C=C(C#CCCO)OS1(=O)=O | false | CCCCCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CO1 | 203.219 | 45.542 | -1.0991 | 5 | 2 | 22 | 89.62 |
CCN1C(CO)=NC2=C1NC=C2Cl | CCn1c(CO)nc2c(Cl)c[nH]c21 | false | CCC1CC2C(C)CCC2C1CC | c1cc2nc[nH]c2[nH]1 | 199.641 | 50.6905 | 1.53 | 3 | 2 | 23 | 53.84 |
CCC1(O)C=C(C)C2=C1SC=C2C | CCC1(O)C=C(C)c2c(C)csc21 | false | CCC1(C)CC(C)C2C(C)CCC21 | C1=Cc2ccsc2C1 | 194.299 | 56.8948 | 3.07102 | 2 | 1 | 27 | 20.23 |
CCC#CC1=CSC=C1N(N)C=O | CCC#Cc1cscc1N(N)C=O | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 194.259 | 54.2184 | 1.3461 | 3 | 1 | 23 | 46.33 |
CC1=C(CC2=CSC=N2)OC(=N)N1 | Cc1[nH]c(=N)oc1Cc1cscn1 | false | CC1CC(C)C(CC2CCCC2)C1 | N=c1[nH]cc(Cc2cscn2)o1 | 195.247 | 48.5704 | 1.44289 | 4 | 2 | 22 | 65.67 |
NC=C(C=O)N1C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)N1C(C=O)=CN | false | CCC(CC)C1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)N1 | 200.219 | 47.3732 | -0.3418 | 4 | 1 | 21 | 80.47 |
O=S1(=O)COC2C=NNC3CCC123 | O=S1(=O)COC2C=NNC3CCC321 | false | CC1(C)CCC2CCCC3CCC231 | O=S1(=O)COC2C=NNC3CCC321 | 202.235 | 46.0405 | -0.7523 | 5 | 1 | 23 | 67.76 |
O=C1OC2C1S(=O)(=O)C1=C2NN=N1 | O=C1OC2c3[nH]nnc3S(=O)(=O)C12 | false | CC1CC2C3CCCC3C(C)(C)C12 | O=C1OC2c3[nH]nnc3S(=O)(=O)C12 | 201.163 | 36.1895 | -1.4415 | 6 | 1 | 16 | 102.01 |
CCC(N)C1C(N)C1C1=NSN=C1 | CCC(N)C1C(N)C1c1cnsn1 | false | CCC(C)C1C(C)C1C1CCCC1 | c1nsnc1C1CC1 | 198.295 | 52.3818 | 0.3161 | 5 | 2 | 27 | 77.82 |
CN=C1N(C)SC2=C1C=C(C)C2O | CN=c1c2c(sn1C)C(O)C(C)=C2 | false | CCC1C(C)CC2C(C)C(C)CC12 | N=c1[nH]sc2c1C=CC2 | 196.275 | 53.3878 | 1.0674 | 4 | 1 | 25 | 37.52 |
CC1=C(Cl)C(Cl)=C(C(N)C=C)N1O | C=CC(N)c1c(Cl)c(Cl)c(C)n1O | false | CCC(C)C1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 221.087 | 53.4989 | 2.52642 | 3 | 2 | 23 | 51.18 |
CC1=NN2C=NNCC(O)C2=C1Cl | Cc1nn2c(c1Cl)C(O)CNN=C2 | false | CC1CC2CCCCC(C)C2C1C | C1=NNCCc2ccnn21 | 200.629 | 48.8265 | 0.27292 | 5 | 2 | 22 | 62.44 |
C=NN1C(=N)CC(C2CO2)S1(=O)=O | C=NN1C(=N)CC(C2CO2)S1(=O)=O | true | CCC1C(C)CC(C2CC2)C1(C)C | N=C1CC(C2CO2)S(=O)(=O)N1 | 203.223 | 46.1795 | -0.61783 | 5 | 1 | 22 | 86.12 |
NC1=C(C(=O)C#C)S(=O)(=O)C2OC12 | C#CC(=O)C1=C(N)C2OC2S1(=O)=O | false | CCC(C)C1C(C)C2CC2C1(C)C | O=S1(=O)C=CC2OC21 | 199.187 | 42.6342 | -1.4877 | 5 | 1 | 18 | 89.76 |
OC1C2N=CNC3C2OC3S1(=O)=O | O=S1(=O)C(O)C2N=CNC3C2OC31 | false | CC1C2CCCC3C2CC3C1(C)C | O=S1(=O)CC2N=CNC3C2OC31 | 204.207 | 42.7913 | -2.1732 | 6 | 2 | 21 | 87.99 |
CCC1=C(ONC=O)SC(CN)=N1 | CCc1nc(CN)sc1ONC=O | false | CCCCC1CC(CC)CC1CC | c1cscn1 | 201.251 | 49.2111 | 0.204 | 5 | 2 | 24 | 77.24 |
COC1=C(CC(C)=CC)SC(C)=C1 | CC=C(C)Cc1sc(C)cc1OC | false | CCC(C)CC1CC(C)CC1CC | c1ccsc1 | 196.315 | 58.743 | 3.57382 | 2 | 0 | 29 | 9.23 |
CC=C(C)C(=C)C(N)CS(N)(=O)=O | C=C(C(C)=CC)C(N)CS(N)(=O)=O | false | CCC(C)C(C)C(C)CC(C)(C)C | 204.295 | 54.5206 | 0.1246 | 3 | 2 | 29 | 86.18 |
|
O=CCN=CN1CC=CS(=O)(=O)C1 | O=CCN=CN1CC=CS(=O)(=O)C1 | true | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 202.235 | 49.0558 | -0.5848 | 4 | 0 | 23 | 66.81 |
N=C1SNC2=C1C1NC3CNC3C21 | N=c1s[nH]c2c1C1NC3CNC3C21 | false | CC1CCC2C1C1CC3CCC3C21 | N=c1s[nH]c2c1C1NC3CNC3C21 | 194.263 | 48.7208 | -0.36243 | 4 | 4 | 23 | 63.7 |
C=C1CN2C3CC4NC13S(=O)(=O)C24 | C=C1CN2C3CC4NC13S(=O)(=O)C42 | false | CC1CC2C3C4CC2C1(C4)C3(C)C | C=C1CN2C3CC4NC13S(=O)(=O)C42 | 198.247 | 46.6135 | -0.9469 | 4 | 1 | 23 | 49.41 |
COCCN(OC)C(=S)N(O)C=C | C=CN(O)C(=S)N(CCOC)OC | false | CCCCC(CC)C(C)C(C)CC | 206.267 | 52.0115 | 0.6158 | 4 | 1 | 27 | 45.17 |
|
CCN(C1=NCC(N)C1)S(N)(=O)=O | CCN(C1=NCC(N)C1)S(N)(=O)=O | true | CCC(C1CCC(C)C1)C(C)(C)C | C1=NCCC1 | 206.271 | 50.3816 | -1.3587 | 4 | 2 | 27 | 101.78 |
CC=C1CC(CO)C(=N)N1C(N)=S | CC=C1CC(CO)C(=N)N1C(N)=S | true | CCC1CC(CC)C(C(C)C)C1C | C=C1CCC(=N)N1 | 199.279 | 55.3009 | 0.42527 | 3 | 3 | 26 | 73.34 |
CC1=C(N)N(O)C(=N1)S(=O)(=O)C#C | C#CS(=O)(=O)c1nc(C)c(N)n1O | false | CCC(C)(C)C1CC(C)C(C)C1C | c1c[nH]cn1 | 201.207 | 44.5797 | -0.62458 | 6 | 2 | 20 | 98.21 |
CC(=CC(=NO)C#C)C1=NSN=N1 | C#CC(C=C(C)c1nnsn1)=NO | false | CCC(CC)CC(C)C1CCCC1 | c1nnsn1 | 194.219 | 49.4095 | 0.7998 | 6 | 1 | 19 | 71.26 |
NC1CNC(=S)NN=CC11CC1O | NC1CNC(=S)NN=CC12CC2O | false | CC1CCCC2(CC2C)C(C)CC1 | S=C1NCCC2(C=NN1)CC2 | 200.267 | 53.2606 | -1.4718 | 4 | 4 | 25 | 82.67 |
NC(=S)N1CC2CC2N(C=O)C1=C | C=C1N(C(N)=S)CC2CC2N1C=O | false | CCC1C(C)C(C(C)C)CC2CC21 | C=C1NCC2CC2N1 | 197.263 | 52.4294 | -0.1363 | 2 | 1 | 24 | 49.57 |
CCN=CN1N2CC2C2=CSC=C12 | CCN=CN1c2cscc2C2CN21 | false | CCCCC1C2CCCC2C2CC12 | c1scc2c1NN1CC21 | 193.275 | 55.278 | 1.888 | 3 | 0 | 24 | 18.61 |
CC1(C)C2CC2C2=CSC=C2C1N | CC1(C)C(N)c2cscc2C2CC21 | false | CC1C2CCCC2C2CC2C1(C)C | c1scc2c1CCC1CC21 | 193.315 | 55.8764 | 2.8912 | 2 | 1 | 28 | 26.02 |
CN1C(SC(C#C)=C1NC=O)=NN | C#Cc1sc(=NN)n(C)c1NC=O | false | CCCC1C(CC)CC(CC)C1C | N=c1[nH]ccs1 | 196.235 | 50.6621 | -0.5894 | 5 | 2 | 21 | 72.41 |
CC1CC2=NOCS(=O)(=O)CC2=C1 | CC1C=C2CS(=O)(=O)CON=C2C1 | false | CC1CC2CCCC(C)(C)CC2C1 | O=S1(=O)CON=C2CCC=C2C1 | 201.247 | 49.0378 | 0.7111 | 4 | 0 | 24 | 55.73 |
NC(=S)NOC1=CC=C2COC2=N1 | NC(=S)NOc1ccc2c(n1)OC2 | false | CC(C)CCC1CCC2CCC2C1 | c1cnc2c(c1)CO2 | 197.219 | 49.1181 | 0.101 | 4 | 2 | 20 | 69.4 |
NCCC(N)(C1CN1)C1=CC=NS1 | NCCC(N)(c1ccns1)C1CN1 | false | CCCC(C)(C1CCCC1)C1CC1 | c1cc(CC2CN2)sn1 | 198.295 | 53.4415 | -0.3823 | 5 | 3 | 27 | 86.87 |
CN1CC2=C(CO)SC(=N)N2N=C1 | CN1C=Nn2c(c(CO)sc2=N)C1 | false | CCC1CC(C)C2CCC(C)CC12 | N=c1scc2n1N=CNC2 | 198.251 | 49.4435 | -0.24183 | 6 | 2 | 23 | 64.61 |
C1CC2CC3C1N3C1=C(C2)SC=N1 | c1nc2c(s1)CC1CCC3C(C1)N23 | false | C1CC2CC3CCC4C(C3)C4C2C1 | c1nc2c(s1)CC1CCC3C(C1)N23 | 192.287 | 53.214 | 2.0565 | 3 | 0 | 25 | 15.9 |
CN1C=C(Cl)C2=C1CC1CC1NC2 | Cn1cc(Cl)c2c1CC1CC1NC2 | false | CC1CC(C)C2CC3CC3CCC12 | c1cc2c([nH]1)CC1CC1NC2 | 196.681 | 52.8617 | 1.7127 | 2 | 1 | 26 | 16.96 |
CC1=C2C(NN1N)=NC1=C2C=CS1 | Cc1c2c3ccsc3nc-2[nH]n1N | false | CC1CC2CC3CCCC3C2C1C | c1cc2c3c[nH][nH]c-3nc2s1 | 192.247 | 53.4701 | 1.55292 | 4 | 2 | 21 | 59.63 |
C1ON=CNC2C1C2C1=NC=NS1 | C1=NOCC2C(N1)C2c1ncns1 | false | C1CCC2C(CC1)C2C1CCCC1 | C1=NOCC2C(N1)C2c1ncns1 | 196.235 | 47.5077 | 0.1832 | 6 | 1 | 21 | 59.4 |
CCC1N=C(N)C2C(O)C2S1(=O)=O | CCC1N=C(N)C2C(O)C2S1(=O)=O | true | CCC1CC(C)C2C(C)C2C1(C)C | O=S1(=O)CN=CC2CC21 | 204.251 | 47.906 | -1.1326 | 5 | 2 | 25 | 92.75 |
CC1C2CC3N1C3(C2=C)S(N)(=O)=O | C=C1C2CC3N(C2C)C13S(N)(=O)=O | false | CC1C2CC3C1C3(C(C)(C)C)C2C | C=C1C2CC3C1N3C2 | 200.263 | 48.1742 | -0.3664 | 3 | 1 | 25 | 63.17 |
CC1=CN2C=C(CC=O)SC2=C1N | Cc1cn2cc(CC=O)sc2c1N | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2sccn2c1 | 194.259 | 54.1914 | 1.63282 | 4 | 1 | 23 | 47.5 |
NC12COCC1C(NS2(=O)=O)C#C | C#CC1NS(=O)(=O)C2(N)COCC12 | false | CCC1CC(C)(C)C2(C)CCCC12 | O=S1(=O)NCC2COCC21 | 202.235 | 45.9039 | -1.7774 | 4 | 2 | 23 | 81.42 |
CN1CC(CN)C=C(C)N(O)C1=S | CC1=CC(CN)CN(C)C(=S)N1O | false | CCC1CC(C)C(C)C(C)C(C)C1 | S=C1NC=CCCN1 | 201.295 | 55.1549 | 0.3866 | 3 | 2 | 28 | 52.73 |
CC(C#C)C1=NSC(=N1)C1CC1N | C#CC(C)c1nsc(C2CC2N)n1 | false | CCC(C)C1CCC(C2CC2C)C1 | c1nsc(C2CC2)n1 | 193.275 | 52.4904 | 1.0894 | 4 | 1 | 24 | 51.8 |
OC1=CN=C(CC(NN=C)C=C)S1 | C=CC(Cc1ncc(O)s1)NN=C | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 197.263 | 54.1525 | 1.151 | 5 | 2 | 24 | 57.51 |
CC1=C(N)C=C(CN)N1S(C)(=O)=O | Cc1c(N)cc(CN)n1S(C)(=O)=O | false | CCC1CC(C)C(C)C1C(C)(C)C | c1cc[nH]c1 | 203.267 | 51.7146 | -0.35488 | 5 | 2 | 26 | 91.11 |
NC=C1CCC2(CO2)CCS1(=O)=O | NC=C1CCC2(CCS1(=O)=O)CO2 | false | CCC1CCC2(CC2)CCC1(C)C | C=C1CCC2(CCS1(=O)=O)CO2 | 203.263 | 48.5912 | 0.1542 | 4 | 1 | 26 | 72.69 |
OC12COS(=O)(=O)OC1CC1CC21 | O=S1(=O)OCC2(O)C(CC3CC32)O1 | false | CC1(C)CCC2(C)C(CC3CC32)C1 | O=S1(=O)OCC2C(CC3CC32)O1 | 206.219 | 40.9086 | -0.5825 | 5 | 1 | 23 | 72.83 |
CCOC1=CC(=NS1)C(N)C#CC | CC#CC(N)c1cc(OCC)sn1 | false | CCCC1CCC(C(C)CCC)C1 | c1cnsc1 | 196.275 | 53.6614 | 1.5649 | 4 | 1 | 25 | 48.14 |
CC1CC=C(C)COS(=O)(=O)C1C | CC1=CCC(C)C(C)S(=O)(=O)OC1 | false | CC1CCC(C)C(C)C(C)(C)CC1 | O=S1(=O)CCCC=CCO1 | 204.291 | 51.8718 | 1.7074 | 3 | 0 | 29 | 43.37 |
CC1OC2C1NC1CS(=O)(=O)C21O | CC1OC2C1NC1CS(=O)(=O)C12O | false | CC1CC2C1CC1CC(C)(C)C12C | O=S1(=O)CC2NC3COC3C21 | 205.235 | 43.7833 | -1.7689 | 5 | 2 | 24 | 75.63 |
CNCC1=CCC(CO)S(=O)(=O)C1 | CNCC1=CCC(CO)S(=O)(=O)C1 | true | CCCC1CCC(CC)C(C)(C)C1 | O=S1(=O)CC=CCC1 | 205.279 | 51.2873 | -0.6884 | 4 | 2 | 28 | 66.4 |
ONC(=N)C1CC2=C(Cl)C=NC=C12 | N=C(NO)C1Cc2c(Cl)cncc21 | false | CCC(C)C1CC2C(C)CCCC12 | c1cc2c(cn1)CC2 | 197.625 | 48.3409 | 1.33077 | 3 | 3 | 21 | 69 |
CC1(O)C2OC2C(CS1(=O)=O)C#N | CC1(O)C2OC2C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C(C)(C)C2CC12 | O=S1(=O)CCC2OC2C1 | 203.219 | 42.1746 | -0.96952 | 5 | 1 | 22 | 90.69 |
Subsets and Splits