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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1C(=S)NC(C)C(=O)C=C1C | CCN1C(=S)NC(C)C(=O)C=C1C | true | CCC1C(C)CC(C)C(C)CC1C | O=C1C=CNC(=S)NC1 | 198.291 | 56.3397 | 1.0578 | 2 | 1 | 27 | 32.34 |
CC1=NC2=C(CC(=C2)S(N)(=O)=O)N1 | Cc1nc2c([nH]1)CC(S(N)(=O)=O)=C2 | false | CC1CC2CC(C(C)(C)C)CC2C1 | C1=Cc2nc[nH]c2C1 | 199.235 | 48.1129 | -0.09638 | 3 | 2 | 22 | 88.84 |
ON=CC1=CSC(CCNN=C)=N1 | C=NNCCc1nc(C=NO)cs1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 198.251 | 52.7502 | 0.6989 | 6 | 2 | 23 | 69.87 |
OC1CC2CC(C2)S(=O)(=O)CC=C1 | O=S1(=O)CC=CC(O)CC2CC1C2 | false | CC1CCCC(C)(C)C2CC(C1)C2 | O=S1(=O)CC=CCCC2CC1C2 | 202.275 | 50.0626 | 0.5006 | 3 | 1 | 27 | 54.37 |
NCC1=NC=C(C=CCO)C=C1Cl | NCc1ncc(C=CCO)cc1Cl | false | CCCCC1CCC(CC)C(C)C1 | c1ccncc1 | 198.653 | 53.2582 | 1.1992 | 3 | 2 | 24 | 59.14 |
CC1=NC=C2C(O)C3=NSN=C3N12 | Cc1ncc2n1-c1nsnc1C2O | false | CC1CCC2C(C)C3CCCC3C12 | c1ncn2c1Cc1nsnc1-2 | 194.219 | 45.8298 | 0.42732 | 6 | 1 | 19 | 63.83 |
CN1C2=C(SC=N2)C2CC1(C)C=C2 | CN1c2ncsc2C2C=CC1(C)C2 | false | CC1C2CCCC2C2CCC1(C)C2 | C1=CC2CC1Nc1ncsc12 | 192.287 | 55.42 | 2.3951 | 3 | 0 | 25 | 16.13 |
NC1=CN2C(CCC#C)=NSC2=N1 | C#CCCc1nsc2nc(N)cn12 | false | CCCCC1CCC2CC(C)CC12 | c1cn2cnsc2n1 | 192.247 | 52.4304 | 0.9388 | 5 | 1 | 21 | 56.21 |
CN=C1N(C)C=C(O)C(C#N)=C1Cl | CN=c1c(Cl)c(C#N)c(O)cn1C | false | CCC1C(C)CC(C)C(CC)C1C | N=c1cccc[nH]1 | 197.625 | 48.2898 | 0.78628 | 4 | 1 | 21 | 61.31 |
OCS(=O)(=O)N1CCCC=CC=N1 | O=S(=O)(CO)N1CCCC=CC=N1 | false | CCC(C)(C)C1CCCCCCC1 | C1=CCCCNN=C1 | 204.251 | 49.5776 | -0.0962 | 4 | 1 | 25 | 69.97 |
CC1CN(C2CCC2(C)O)C(=S)N1 | CC1CN(C2CCC2(C)O)C(=S)N1 | true | CC1CC(C)C(C2CCC2(C)C)C1 | S=C1NCCN1C1CCC1 | 200.307 | 55.5475 | 0.4784 | 2 | 2 | 29 | 35.5 |
CC1CNC(C)=CC(=N)N1C(N)=S | CC1=CC(=N)N(C(N)=S)C(C)CN1 | false | CC1CCC(C)C(C(C)C)C(C)C1 | N=C1C=CNCCN1 | 198.295 | 57.5728 | 0.40477 | 3 | 3 | 27 | 65.14 |
CC1=CS(=O)(=O)C=CCC2COC12 | CC1=CS(=O)(=O)C=CCC2COC12 | true | CC1CC(C)(C)CCCC2CCC12 | O=S1(=O)C=CCC2COC2C=C1 | 200.259 | 49.6638 | 1.2374 | 3 | 0 | 25 | 43.37 |
CCC(=C)S(=O)(=O)N=C1NN=CS1 | C=C(CC)S(=O)(=O)N=c1[nH]ncs1 | false | CCC(C)C(C)(C)CC1CCCC1 | N=c1[nH]ncs1 | 219.291 | 50.3785 | 0.6254 | 4 | 1 | 22 | 75.18 |
CNC1=CN2C(OC=C(Cl)C2=O)=C1 | CNc1cc2occ(Cl)c(=O)n2c1 | false | CCC1CC2CCC(C)C(C)C2C1 | O=c1ccoc2cccn12 | 198.609 | 50.4897 | 1.5876 | 4 | 1 | 20 | 46.65 |
COC(C#C)C1=CSC(OC)=C1Cl | C#CC(OC)c1csc(OC)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1ccsc1 | 216.689 | 54.464 | 2.7308 | 3 | 0 | 22 | 18.46 |
CCCOC1=CNC(COC)=C1Cl | CCCOc1c[nH]c(COC)c1Cl | false | CCCCC1CCC(CCC)C1C | c1cc[nH]c1 | 203.669 | 52.3017 | 2.6033 | 2 | 1 | 27 | 34.25 |
CC(C)OC1C(C)CC1S(O)(=O)=O | CC(C)OC1C(C)CC1S(=O)(=O)O | false | CC(C)CC1C(C)CC1C(C)(C)C | C1CCC1 | 208.279 | 49.1266 | 1.0762 | 3 | 1 | 29 | 63.6 |
CCN(C(N)=S)C1=CC=CC=C1O | CCN(C(N)=S)c1ccccc1O | false | CCC(C(C)C)C1CCCCC1C | c1ccccc1 | 196.275 | 57.9122 | 1.4621 | 2 | 2 | 25 | 49.49 |
NC1C2CC1C1=CNS(=O)(=O)C1O2 | NC1C2CC1C1=CNS(=O)(=O)C1O2 | true | CC1C2CC1C1CCC(C)(C)C1C2 | O=S1(=O)NC=C2C3CC(C3)OC21 | 202.235 | 44.8819 | -1.1246 | 4 | 2 | 23 | 81.42 |
NC=CS(=O)(=O)NC=CCN1CC1 | NC=CS(=O)(=O)NC=CCN1CC1 | true | CCCC(C)(C)CCCCC1CC1 | C1CN1 | 203.267 | 50.9629 | -0.835 | 4 | 2 | 26 | 75.2 |
N#CC12CCC(O1)C1=C(C2)N=NS1 | N#CC12CCC(O1)c1snnc1C2 | false | CCC12CCC(C1)C1CCCC1C2 | C1CC2OC1Cc1nnsc12 | 193.231 | 45.017 | 1.20808 | 5 | 0 | 20 | 58.8 |
CC(CCC#C)C1=CSC(C)=C1C | C#CCCC(C)c1csc(C)c1C | false | CCCCC(C)C1CCC(C)C1C | c1ccsc1 | 192.327 | 60.275 | 3.88184 | 1 | 0 | 29 | 0 |
C1C2OCC3=CN=C(OC=CC12)S3 | C1=CC2CC2OCc2cnc(s2)O1 | false | C1CC2CCC(CCC3CC3C1)C2 | C1=CC2CC2OCc2cnc(s2)O1 | 195.243 | 48.566 | 1.9543 | 4 | 0 | 22 | 31.35 |
CC(=N)NCC1=NOC(=N)C=C1Cl | CC(=N)NCc1noc(=N)cc1Cl | false | CC(C)CCC1CCC(C)CC1C | N=c1cccno1 | 200.629 | 47.6081 | 0.89424 | 4 | 3 | 22 | 85.76 |
CC1(ON=CCC1=C)C1=CC=NS1 | C=C1CC=NOC1(C)c1ccns1 | false | CC1CCCCC1(C)C1CCCC1 | C=C1CC=NOC1c1ccns1 | 194.259 | 52.8 | 2.3206 | 4 | 0 | 23 | 34.48 |
CC1C2C(C)(NS1(=O)=O)C2(O)C=O | CC1C2C(O)(C=O)C2(C)NS1(=O)=O | false | CCC1(C)C2C(C)C(C)(C)CC21C | O=S1(=O)CC2CC2N1 | 205.235 | 44.4263 | -1.3736 | 4 | 2 | 24 | 83.47 |
NC=C(OC=CC1=CSC=C1)C#N | N#CC(=CN)OC=Cc1ccsc1 | false | CCC(CC)CCCC1CCCC1 | c1ccsc1 | 192.243 | 52.3214 | 2.05908 | 4 | 1 | 21 | 59.04 |
CC=CC1C(C2CC2)N(N)S1(=O)=O | CC=CC1C(C2CC2)N(N)S1(=O)=O | true | CCCC1C(C2CC2)C(C)C1(C)C | O=S1(=O)CC(C2CC2)N1 | 202.279 | 50.0602 | 0.2288 | 3 | 1 | 27 | 63.4 |
NC1=C2SC(=C1)N=CNCC1CN21 | Nc1cc2sc1N1CC1CNC=N2 | false | CC1CC2CCCCC3CC3C1C2 | C1=Nc2ccc(s2)N2CC2CN1 | 194.263 | 56.0201 | 0.7819 | 5 | 2 | 23 | 53.42 |
CN1CC(O)C2C(C#C)N2S1(=O)=O | C#CC1C2C(O)CN(C)S(=O)(=O)N12 | false | CCC1C2C(C)CC(C)C(C)(C)C12 | O=S1(=O)NCCC2CN21 | 202.235 | 45.8046 | -1.7765 | 3 | 1 | 23 | 60.62 |
CNC(=S)NCCOC(=O)CC#N | CNC(=S)NCCOC(=O)CC#N | true | CCCC(C)CCCCC(C)CC | 201.251 | 50.8494 | -0.46282 | 4 | 2 | 24 | 74.15 | |
CC#CCONC(=O)C1=CC=NS1 | CC#CCONC(=O)c1ccns1 | false | CCCCCCC(C)C1CCCC1 | c1cnsc1 | 196.231 | 48.9822 | 0.8278 | 4 | 1 | 21 | 51.22 |
CC1=C(OC=C1Cl)N(CC#C)C=N | C#CCN(C=N)c1occ(Cl)c1C | false | CCCC(CC)C1CCC(C)C1C | c1ccoc1 | 196.637 | 53.4177 | 2.28809 | 2 | 1 | 22 | 40.23 |
CCC1C2(C)CC1(C)S(=O)(=O)N2N | CCC1C2(C)CC1(C)S(=O)(=O)N2N | true | CCC1C2(C)CC1(C)C(C)(C)C2C | O=S1(=O)NC2CC1C2 | 204.295 | 50.1542 | 0.4528 | 3 | 1 | 29 | 63.4 |
COC1(COC(C)=CO1)S(C)(=O)=O | COC1(S(C)(=O)=O)COC(C)=CO1 | false | CCC1(C(C)(C)C)CCC(C)CC1 | C1=COCCO1 | 208.235 | 45.3778 | 0.2393 | 5 | 0 | 25 | 61.83 |
CC1CC(C#C)C2=C1N(O)C(=N)S2 | C#CC1CC(C)c2c1sc(=N)n2O | false | CCC1CC(C)C2C(C)C(C)CC12 | N=c1[nH]c2c(s1)CCC2 | 194.259 | 49.9542 | 1.49037 | 4 | 2 | 23 | 49.01 |
O=CC1=C2CS(=O)(=O)CON2N=N1 | O=Cc1nnn2c1CS(=O)(=O)CO2 | false | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)COn2nncc2C1 | 203.179 | 39.4803 | -1.5949 | 7 | 0 | 18 | 91.15 |
NN(C=O)C1CC1NS(=O)(=O)CO | NN(C=O)C1CC1NS(=O)(=O)CO | true | CCC(C)C1CC1CC(C)(C)CC | C1CC1 | 209.227 | 43.4247 | -2.6714 | 5 | 3 | 24 | 112.73 |
O=S(=O)(C1CO1)C1C=COC1C#C | C#CC1OC=CC1S(=O)(=O)C1CO1 | false | CCC1CCCC1C(C)(C)C1CC1 | O=S(=O)(C1C=COC1)C1CO1 | 200.215 | 45.2938 | -0.3282 | 4 | 0 | 21 | 55.9 |
CC1=CC(=C)CC=C1S(=O)(=O)C=C | C=CS(=O)(=O)C1=CCC(=C)C=C1C | false | CCC(C)(C)C1CCC(C)CC1C | C=C1C=CC=CC1 | 196.271 | 54.7138 | 2.3348 | 2 | 0 | 25 | 34.14 |
CC=CN1OCC(C)(NC1=S)C=O | CC=CN1OCC(C)(C=O)NC1=S | false | CCCC1CCC(C)(CC)CC1C | S=C1NCCON1 | 200.263 | 52.8077 | 0.5993 | 3 | 1 | 25 | 41.57 |
ONC(=S)N(C=C)C(=O)C#CC=O | C=CN(C(=O)C#CC=O)C(=S)NO | false | CCCCC(C)C(CC)C(C)CC | 198.203 | 48.4032 | -0.5755 | 4 | 2 | 19 | 69.64 | |
O=S1(=O)ON=CNC2=CN(O1)C=C2 | O=S1(=O)ON=CNc2ccn(c2)O1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)ON=CNc2ccn(c2)O1 | 203.179 | 43.1315 | -0.4531 | 7 | 1 | 18 | 81.92 |
CNC1=NC2=C(S1)C(N)C=CC2N | CNc1nc2c(s1)C(N)C=CC2N | false | CCC1CC2C(C)CCC(C)C2C1 | C1=CCc2scnc2C1 | 196.279 | 54.6575 | 0.7542 | 5 | 3 | 25 | 76.96 |
CCC1(C)NCC(=C)C2=NSC=C12 | C=C1CNC(C)(CC)c2csnc21 | false | CCC1(C)CCC(C)C2CCCC21 | C=C1CNCc2csnc21 | 194.303 | 56.7937 | 2.3847 | 3 | 1 | 27 | 24.92 |
O=S1(=O)CC2NCCCC2(N1)C#N | N#CC12CCCNC1CS(=O)(=O)N2 | false | CCC12CCCCC1CC(C)(C)C2 | O=S1(=O)CC2NCCCC2N1 | 201.251 | 46.2912 | -1.06622 | 4 | 2 | 24 | 81.99 |
CNC1=C(C#CC=O)N(O)C(=N)S1 | CNc1sc(=N)n(O)c1C#CC=O | false | CCCCC1C(CC)CC(C)C1C | N=c1[nH]ccs1 | 197.219 | 47.8369 | -0.14153 | 6 | 3 | 20 | 78.11 |
CS(=O)(=O)NNC(C=C)(C=C)C#N | C=CC(C#N)(C=C)NNS(C)(=O)=O | false | CCC(CC)(CC)CCC(C)(C)C | 201.251 | 49.8532 | -0.32542 | 4 | 2 | 24 | 81.99 | |
CC(O)C(CO)=CCNC(=S)NO | CC(O)C(=CCNC(=S)NO)CO | false | CCC(C)CCCC(CC)C(C)C | 206.267 | 52.3725 | -0.8608 | 4 | 5 | 27 | 84.75 | |
COC1=NSC=C1C1=CC=NC1=N | COc1nscc1C1=CC=NC1=N | false | CCC1CCCC1C1CCCC1C | N=C1N=CC=C1c1cnsc1 | 193.231 | 52.8617 | 1.59677 | 4 | 1 | 20 | 58.33 |
CC1=C(N)C2=CS(=O)(=O)NC2=NN1 | CC1=C(N)C2=CS(=O)(=O)NC2=NN1 | true | CC1CCC2CC(C)(C)CC2C1C | O=S1(=O)C=C2C=CNN=C2N1 | 200.223 | 47.5966 | -1.0898 | 5 | 3 | 21 | 96.58 |
CC(C#N)C1=C2OC=NN2C(=O)S1 | CC(C#N)c1sc(=O)n2ncoc12 | false | CCC(C)C1CC(C)C2CCCC21 | O=c1scc2ocnn12 | 195.203 | 45.633 | 0.97608 | 6 | 0 | 18 | 71.3 |
CC1(O)COC2CCC2OS1(=O)=O | CC1(O)COC2CCC2OS1(=O)=O | true | CC1(C)CCC2CCC2CC1(C)C | O=S1(=O)CCOC2CCC2O1 | 208.235 | 43.3906 | -0.3975 | 5 | 1 | 25 | 72.83 |
CC=NN=CC#CC1=NSC=C1O | CC=NN=CC#Cc1nscc1O | false | CCCCCCCC1CCCC1C | c1cnsc1 | 193.231 | 53.3148 | 1.2767 | 5 | 1 | 20 | 57.84 |
O=CC(C#N)C1OCC2=C1SN=C2 | N#CC(C=O)C1OCc2cnsc21 | false | CCC(CC)C1CCC2CCCC21 | c1nsc2c1COC2 | 194.215 | 44.811 | 1.05308 | 5 | 0 | 19 | 62.98 |
OC1C23NCCCC2C3CS1(=O)=O | O=S1(=O)CC2C3CCCNC32C1O | false | CC1C(C)(C)CC2C3CCCCC321 | O=S1(=O)CC2C3CCCNC32C1 | 203.263 | 46.7413 | -0.8986 | 4 | 2 | 26 | 66.4 |
CC(C(C)=C)C(C)(C)CS(N)(=O)=O | C=C(C)C(C)C(C)(C)CS(N)(=O)=O | false | CC(C)C(C)C(C)(C)CC(C)(C)C | 205.323 | 55.7332 | 1.5133 | 2 | 1 | 32 | 60.16 | |
CC1NC(C)(C1C)C1=C(N)N=NS1 | CC1NC(C)(c2snnc2N)C1C | false | CC1CC(C)(C2CCCC2C)C1C | c1nnsc1C1CCN1 | 198.295 | 53.4351 | 0.9633 | 5 | 2 | 27 | 63.83 |
ClC1=CC=CN=C(COC=C)C1=O | C=COCc1ncccc(Cl)c1=O | false | CCCCC1CCCCC(C)C1C | O=c1ccccnc1 | 197.621 | 50.503 | 1.7553 | 3 | 0 | 21 | 39.19 |
CN(N)S(=O)(=O)C1=C(C)OC(C)=C1 | Cc1cc(S(=O)(=O)N(C)N)c(C)o1 | false | CC1CC(C)C(C(C)(C)C(C)C)C1 | c1ccoc1 | 204.251 | 47.3182 | 0.39064 | 4 | 1 | 25 | 76.54 |
CCC(=CC#C)C(C)C1=CC=CS1 | C#CC=C(CC)C(C)c1cccs1 | false | CCCC(CC)C(C)C1CCCC1 | c1ccsc1 | 190.311 | 59.941 | 3.8212 | 1 | 0 | 27 | 0 |
CC1ON2C(O)=C(C=C)C(Cl)=C2O1 | C=Cc1c(Cl)c2n(c1O)OC(C)O2 | false | CCC1C(C)C2CC(C)CC2C1C | c1cc2n(c1)OCO2 | 201.609 | 47.8678 | 1.6571 | 4 | 1 | 21 | 43.62 |
CCOC(=C)C(=C(C)N)S(O)(=O)=O | C=C(OCC)C(=C(C)N)S(=O)(=O)O | false | CCCC(C)C(C(C)C)C(C)(C)C | 207.251 | 49.202 | 0.6146 | 4 | 2 | 26 | 89.62 | |
CC(OC=O)C12CN1C(=S)NC2=N | CC(OC=O)C12CN1C(=S)NC2=N | true | CCCC(C)C12CC1C(C)CC2C | N=C1NC(=S)N2CC12 | 199.235 | 49.5084 | -0.53233 | 4 | 2 | 22 | 65.19 |
CC1(NS(=O)(=O)C(O)C2CC12)C#C | C#CC1(C)NS(=O)(=O)C(O)C2CC21 | false | CCC1(C)CC(C)(C)C(C)C2CC21 | O=S1(=O)CC2CC2CN1 | 201.247 | 46.8973 | -0.7342 | 3 | 2 | 24 | 66.4 |
C=CC12CC3C(N1)C(NC2)S3(=O)=O | C=CC12CNC3C(N1)C(C2)S3(=O)=O | false | CCC12CCC3C(C1)C(C2)C3(C)C | O=S1(=O)C2CC3CNC1C2N3 | 200.263 | 48.9672 | -1.0006 | 4 | 2 | 25 | 58.2 |
NCCC(=C)N1C(=O)CCS1(=O)=O | C=C(CCN)N1C(=O)CCS1(=O)=O | false | CCCC(C)C1C(C)CCC1(C)C | O=C1CCS(=O)(=O)N1 | 204.251 | 48.0612 | -0.589 | 4 | 1 | 25 | 80.47 |
O=S1(=O)OCC(=NO1)C1CC=NN1 | O=S1(=O)OCC(C2CC=NN2)=NO1 | false | CC1(C)CCC(C2CCCC2)CC1 | O=S1(=O)OCC(C2CC=NN2)=NO1 | 205.195 | 43.4245 | -1.0183 | 7 | 1 | 20 | 89.35 |
C=C1N(CC=CS1(=O)=O)C=NC=N | C=C1N(C=NC=N)CC=CS1(=O)=O | false | CCCCC1CCCC(C)(C)C1C | C=C1NCC=CS1(=O)=O | 199.235 | 51.1815 | 0.33707 | 3 | 1 | 22 | 73.59 |
CC1=C2OC=C(Cl)C(=NO)C2=NS1 | Cc1snc2c(=NO)c(Cl)coc12 | false | CCC1C(C)CCC2C(C)CCC12 | N=c1ccoc2csnc12 | 216.649 | 48.9825 | 2.14102 | 5 | 1 | 18 | 58.62 |
CC(N1CCN(C)C1=N)S(O)(=O)=O | CC(N1CCN(C)C1=N)S(=O)(=O)O | false | CC1CCC(C(C)C(C)(C)C)C1C | N=C1NCCN1 | 207.255 | 48.0733 | -0.59763 | 3 | 2 | 26 | 84.7 |
NC(CC=O)=NC(C#C)S(O)(=O)=O | C#CC(N=C(N)CC=O)S(=O)(=O)O | false | CCCC(C)CC(CC)C(C)(C)C | 204.207 | 46.473 | -1.2203 | 4 | 2 | 21 | 109.82 | |
CS(=O)(=O)C=CC(=O)C1(CO)CN1 | CS(=O)(=O)C=CC(=O)C1(CO)CN1 | true | CCC1(C(C)CCC(C)(C)C)CC1 | C1CN1 | 205.235 | 46.8103 | -1.5519 | 5 | 2 | 24 | 93.38 |
CNC1=CC(Cl)=C(S1)C#CC=NO | CNc1cc(Cl)c(C#CC=NO)s1 | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 214.677 | 56.0322 | 2.2547 | 4 | 2 | 20 | 44.62 |
CC1=COC(C=CN)=NOS1(=O)=O | CC1=COC(C=CN)=NOS1(=O)=O | true | CCCC1CCC(C)C(C)(C)CC1 | O=S1(=O)C=COC=NO1 | 204.207 | 45.6092 | 0.0102 | 6 | 1 | 21 | 90.98 |
CON1CC=CC(NNC1=S)=NC | CN=C1C=CCN(OC)C(=S)NN1 | false | CCC1CCCC(CC)C(C)CC1 | N=C1C=CCNC(=S)NN1 | 200.267 | 55.0834 | -0.173 | 3 | 2 | 25 | 48.89 |
OCC12CC1NC(=S)NC21COC1 | OCC12CC1NC(=S)NC21COC1 | true | CCC12CC1CC(C)CC21CCC1 | S=C1NC2CC2C2(COC2)N1 | 200.263 | 50.3432 | -1.0159 | 3 | 3 | 25 | 53.52 |
CC1=C(OC(=O)C=C)SN(N)C1=N | C=CC(=O)Oc1sn(N)c(=N)c1C | false | CCC(C)CC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 199.235 | 48.8831 | 0.14269 | 6 | 2 | 22 | 81.1 |
CC1(C)CC(C=CO1)C1=NSN=N1 | CC1(C)CC(c2nnsn2)C=CO1 | false | CC1(C)CCCC(C2CCCC2)C1 | C1=CC(c2nnsn2)CCO1 | 197.263 | 49.366 | 1.7293 | 5 | 0 | 24 | 47.9 |
COS(=O)(=O)OC1CN(C)NC1=N | COS(=O)(=O)OC1CN(C)NC1=N | true | CCC(C)(C)CC1CC(C)CC1C | N=C1CCNN1 | 209.227 | 44.2942 | -1.30993 | 6 | 2 | 24 | 91.72 |
CC1(CC1)N1N=CS(=O)(=O)C1=CO | CC1(N2N=CS(=O)(=O)C2=CO)CC1 | false | CCC1C(C2(C)CC2)CCC1(C)C | C=C1N(C2CC2)N=CS1(=O)=O | 202.235 | 47.6016 | 0.5695 | 5 | 1 | 23 | 69.97 |
ON1CC2=CCCC(=O)ON2C1=S | O=C1CCC=C2CN(O)C(=S)N2O1 | false | CC1CCCC2CC(C)C(C)C2C1 | O=C1CCC=C2CNC(=S)N2O1 | 200.219 | 46.3385 | 0.414 | 4 | 1 | 21 | 53.01 |
NCC1OC2C3CS(=O)(=O)NC1C23 | NCC1OC2C3CS(=O)(=O)NC1C32 | false | CCC1CC2C3CC(C)(C)CC1C23 | O=S1(=O)CC2C3OCC(N1)C23 | 204.251 | 45.4059 | -1.7399 | 4 | 2 | 25 | 81.42 |
OC12C(=C)OC(OCS1(=O)=O)C2=C | C=C1OC2OCS(=O)(=O)C1(O)C2=C | false | CC1CC2CCC(C)(C)C1(C)C2C | C=C1OC2OCS(=O)(=O)C1C2=C | 204.203 | 42.9746 | -0.4963 | 5 | 1 | 21 | 72.83 |
CCCC1=NC2=C(S1)C(CC2)OC | CCCc1nc2c(s1)C(OC)CC2 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2c(s1)CCC2 | 197.303 | 54.18 | 2.7293 | 3 | 0 | 28 | 22.12 |
NC1CC(=C)C2CNNS(=O)(=O)C12 | C=C1CC(N)C2C1CNNS2(=O)=O | false | CC1CC(C)C2C1CCCC2(C)C | C=C1CCC2C1CNNS2(=O)=O | 203.267 | 49.0686 | -1.304 | 4 | 3 | 26 | 84.22 |
CON(C=N)C(=C)CNS(C)(=O)=O | C=C(CNS(C)(=O)=O)N(C=N)OC | false | CCC(CC)C(C)CCC(C)(C)C | 207.255 | 49.6182 | -0.48023 | 4 | 2 | 26 | 82.49 | |
NC1=C2N(NC=C2C#C)SC1=NO | C#Cc1c[nH]n2sc(=NO)c(N)c12 | false | CCC1CC2CCC(CC)C2C1C | N=c1cc2cc[nH]n2s1 | 194.219 | 49.3216 | 0.1823 | 5 | 3 | 19 | 78.81 |
CCS(=O)(=O)C1(C=O)C(O)CN1C | CCS(=O)(=O)C1(C=O)C(O)CN1C | true | CCC(C)(C)C1(CC)C(C)CC1C | C1CNC1 | 207.251 | 46.8926 | -1.3774 | 5 | 1 | 26 | 74.68 |
CC#CC(C)=CN=C(N)S(C)(=O)=O | CC#CC(C)=CN=C(N)S(C)(=O)=O | true | CCCC(C)CCC(C)C(C)(C)C | 200.263 | 53.6732 | 0.2728 | 3 | 1 | 25 | 72.52 | |
CN1C(=S)NOC2CC2C(=C)C1=N | C=C1C(=N)N(C)C(=S)NOC2CC12 | false | CC1CCC2CC2C(C)C(C)C1C | C=C1C(=N)NC(=S)NOC2CC12 | 197.263 | 53.3434 | 0.65987 | 3 | 2 | 24 | 48.35 |
NC(=S)N1CC(=C)C2(C1)NCC2=O | C=C1CN(C(N)=S)CC12NCC2=O | false | CC(C)C1CC(C)C2(CCC2C)C1 | C=C1CNCC12NCC2=O | 197.263 | 53.2391 | -0.9871 | 3 | 2 | 24 | 58.36 |
CC=C(CO)C1=CN=NC(C)=C1Cl | CC=C(CO)c1cnnc(C)c1Cl | false | CCC(CC)C1CCCC(C)C1C | c1ccnnc1 | 198.653 | 52.5158 | 1.83402 | 3 | 1 | 24 | 46.01 |
NC(NC=O)=C1C=COCS1(=O)=O | NC(NC=O)=C1C=COCS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | C=C1C=COCS1(=O)=O | 204.207 | 44.4249 | -1.2236 | 5 | 2 | 21 | 98.49 |
C=NOC1OCCC2=C1C(=O)SN2 | C=NOC1OCCc2[nH]sc(=O)c21 | false | CCCC1CCCC2CCC(C)C12 | O=c1s[nH]c2c1COCC2 | 200.219 | 47.9707 | 0.6399 | 5 | 1 | 21 | 63.68 |
CC1(C)COC=C(C1)C1=NSC=N1 | CC1(C)COC=C(c2ncsn2)C1 | false | CC1(C)CCCC(C2CCCC2)C1 | C1=C(c2ncsn2)CCCO1 | 196.275 | 52.236 | 2.3255 | 4 | 0 | 25 | 35.01 |
CNCC1C(CN)OC2=C1SN=N2 | CNCC1c2snnc2OC1CN | false | CCCC1C(CC)CC2CCCC21 | C1Cc2snnc2O1 | 200.267 | 50.0471 | -0.4392 | 6 | 2 | 25 | 73.06 |
O=CC=CC12OC3OC1C2S3(=O)=O | O=CC=CC12OC3OC1C2S3(=O)=O | true | CCCCC12CC3CC1C2C3(C)C | O=S1(=O)C2OC3C(O2)C31 | 202.187 | 40.3888 | -1.0101 | 5 | 0 | 19 | 69.67 |
C=CC12CNC1C(=C)C(=O)S2(=O)=O | C=CC12CNC1C(=C)C(=O)S2(=O)=O | true | CCC12CCC1C(C)C(C)C2(C)C | C=C1C(=O)S(=O)(=O)C2CNC12 | 199.231 | 47.7855 | -0.6058 | 4 | 1 | 22 | 63.24 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.