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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OCC(O1)S(=O)(=O)C1CNC1 | CC1OCC(S(=O)(=O)C2CNC2)O1 | false | CC1CCC(C(C)(C)C2CCC2)C1 | O=S(=O)(C1CNC1)C1COCO1 | 207.251 | 45.8645 | -0.9081 | 5 | 1 | 26 | 64.63 |
CNC1CS(=O)(=O)C1(C=C)C(C)=O | C=CC1(C(C)=O)C(NC)CS1(=O)=O | false | CCC1CC(C)(C)C1(CC)C(C)C | O=S1(=O)CCC1 | 203.263 | 50.2435 | -0.4834 | 4 | 1 | 26 | 63.24 |
C=C1NC(=O)CCC2=NC=C(O1)S2 | C=C1NC(=O)CCc2ncc(s2)O1 | false | CC1CCC2CCC(CC(C)C1)C2 | C=C1NC(=O)CCc2ncc(s2)O1 | 196.231 | 48.3457 | 1.0555 | 4 | 1 | 21 | 51.22 |
CC(O)=C1CCNCC2=C1SC=C2 | CC(O)=C1CCNCc2ccsc21 | false | CC(C)C1CCCCC2CCCC21 | C=C1CCNCc2ccsc21 | 195.287 | 55.8655 | 2.5304 | 3 | 2 | 26 | 32.26 |
OC1(CNC2CCC2S1(=O)=O)C=O | O=CC1(O)CNC2CCC2S1(=O)=O | false | CCC1(C)CCC2CCC2C1(C)C | O=S1(=O)CCNC2CCC21 | 205.235 | 44.7463 | -1.5771 | 5 | 2 | 24 | 83.47 |
CCOCS(=O)(=O)CNC=CC=O | CCOCS(=O)(=O)CNC=CC=O | true | CCCCCCC(C)(C)CCCC | 207.251 | 48.6195 | -0.3451 | 5 | 1 | 26 | 72.47 | |
ON1C(=S)NCC=CC(C=C)C1=C | C=CC1C=CCNC(=S)N(O)C1=C | false | CCC1CCCCC(C)C(C)C1C | C=C1CC=CCNC(=S)N1 | 196.275 | 56.1932 | 1.4378 | 2 | 2 | 25 | 35.5 |
CC(CC=C)(C#N)C1CS(=O)(=O)O1 | C=CCC(C)(C#N)C1CS(=O)(=O)O1 | false | CCCC(C)(CC)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 201.247 | 47.1938 | 0.82098 | 4 | 0 | 24 | 67.16 |
OC1CC(O)C11CS(=O)(=O)CC1O | O=S1(=O)CC(O)C2(C1)C(O)CC2O | false | CC1CC(C)C12CC(C)(C)CC2C | O=S1(=O)CCC2(CCC2)C1 | 208.235 | 43.7242 | -2.1124 | 5 | 3 | 25 | 94.83 |
CCC1=NC2=C(NC=C2C(C)O)S1 | CCc1nc2c(C(C)O)c[nH]c2s1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cc2ncsc2[nH]1 | 196.275 | 53.9825 | 2.2401 | 3 | 2 | 25 | 48.91 |
CC(O)(C(=C)CN)C1=CNSC1=N | C=C(CN)C(C)(O)c1c[nH]sc1=N | false | CCC(C)C(C)(C)C1CCCC1C | N=c1cc[nH]s1 | 199.279 | 52.2896 | 0.27807 | 4 | 4 | 26 | 85.89 |
CNC(C)C12CCC(C1O)S2(=O)=O | CNC(C)C12CCC(C1O)S2(=O)=O | true | CCC(C)C12CCC(C1C)C2(C)C | O=S1(=O)C2CCC1C2 | 205.279 | 49.2013 | -0.7152 | 4 | 2 | 28 | 66.4 |
CCC1CNC2=CC(Cl)=C(C#N)N12 | CCC1CNc2cc(Cl)c(C#N)n21 | false | CCC1CCC2CC(C)C(CC)C12 | c1cc2n(c1)CCN2 | 195.653 | 51.9747 | 2.38978 | 3 | 1 | 23 | 40.75 |
CC#CC(=C)C1=C(CCO)SN=N1 | C=C(C#CC)c1nnsc1CCO | false | CCCC(C)C1CCCC1CCC | c1csnn1 | 194.259 | 53.1828 | 1.1094 | 4 | 1 | 23 | 46.01 |
CCC(O)CC1=C2CC(N)C2=NS1 | CCC(O)Cc1snc2c1CC2N | false | CCC(C)CC1CCC2C(C)CC12 | c1snc2c1CC2 | 198.291 | 52.7482 | 1.0124 | 4 | 2 | 27 | 59.14 |
CCC12OC(C1=O)C1=C(C)SN=C21 | CCC12OC(C1=O)c1c2nsc1C | false | CCC12CC(C3C(C)CCC31)C2C | O=C1C2OC1c1nscc12 | 195.243 | 47.653 | 1.71082 | 4 | 0 | 22 | 39.19 |
C1CC2=C(C3NC13)N1SC=CC1=N2 | c1cc2nc3c(n2s1)C1NC1CC3 | false | C1CC2CC3CCC4CC4C3C2C1 | c1cc2nc3c(n2s1)C1NC1CC3 | 191.259 | 51.0547 | 1.3549 | 4 | 1 | 22 | 39.24 |
O=S1(=O)NC2C1OC1C=CC2C=C1 | O=S1(=O)NC2C3C=CC(C=C3)OC21 | false | CC1(C)CC2C3CCC(CC3)CC21 | O=S1(=O)NC2C3C=CC(C=C3)OC21 | 199.231 | 46.2745 | -0.2449 | 3 | 1 | 22 | 55.4 |
CNC1(C)C2=CSN=C2CCC1=O | CNC1(C)C(=O)CCc2nscc21 | false | CCC1(C)C(C)CCC2CCCC21 | O=C1CCc2nscc2C1 | 196.275 | 51.8537 | 1.093 | 4 | 1 | 25 | 41.99 |
O=S1(=O)CC2(CCCCNN=C2)N1 | O=S1(=O)CC2(C=NNCCCC2)N1 | false | CC1(C)CC2(CCCCCCC2)C1 | O=S1(=O)CC2(C=NNCCCC2)N1 | 203.267 | 49.9992 | -0.5825 | 4 | 2 | 26 | 70.56 |
C1CC2(C3NC=NC23)C2=NSN=C12 | C1=NC2C(N1)C21CCc2nsnc21 | false | C1CC2CCC3(C2C1)C1CCCC13 | C1=NC2C(N1)C21CCc2nsnc21 | 192.247 | 49.1117 | 0.1044 | 5 | 1 | 21 | 50.17 |
CNN=C1OS(=O)(=O)OC1=C(C)N | CNN=C1OS(=O)(=O)OC1=C(C)N | true | CCCC1CC(C)(C)CC1C(C)C | C=C1OS(=O)(=O)OC1=N | 207.211 | 44.4719 | -0.9989 | 7 | 2 | 22 | 103.01 |
CC1NC(=S)N2NC3CC12CC3=O | CC1NC(=S)N2NC3CC12CC3=O | true | CC1CC23CC1CC2C(C)CC3C | O=C1CC23CNC(=S)N2NC1C3 | 197.263 | 50.9304 | -0.4465 | 3 | 2 | 24 | 44.37 |
CC1=C(N=C2N=C(SN12)C#C)C#C | C#Cc1nc2nc(C#C)c(C)n2s1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cn2scnc2n1 | 187.227 | 51.471 | 1.06182 | 4 | 0 | 18 | 30.19 |
CCOC1CC(C1)C1=NNC(=O)S1 | CCOC1CC(c2n[nH]c(=O)s2)C1 | false | CCCC1CC(C2CCC(C)C2)C1 | O=c1[nH]nc(C2CCC2)s1 | 200.263 | 50.1237 | 1.1139 | 4 | 1 | 25 | 54.98 |
CN1CCC1C1NS(=O)(=O)C1C=O | CN1CCC1C1NS(=O)(=O)C1C=O | true | CCC1C(C2CCC2C)CC1(C)C | O=S1(=O)CC(C2CCN2)N1 | 204.251 | 46.7305 | -1.4404 | 4 | 1 | 25 | 66.48 |
CC1C(N)C11NNC(=S)N(O)C=C1 | CC1C(N)C12C=CN(O)C(=S)NN2 | false | CC1CCC2(CCC1C)C(C)C2C | S=C1NC=CC2(CC2)NN1 | 200.267 | 51.5053 | -0.7002 | 4 | 4 | 25 | 73.55 |
CONC=C(N)C1=C(SN=C1)C#N | CONC=C(N)c1cnsc1C#N | false | CCCCC(C)C1CCCC1CC | c1cnsc1 | 196.235 | 49.1381 | 0.42288 | 6 | 2 | 21 | 83.96 |
ClC1=C2C=CC(NN=C)=CN2N=C1 | C=NNc1ccc2c(Cl)cnn2c1 | false | CCCC1CCC2C(C)CCC2C1 | c1ccn2nccc2c1 | 194.625 | 53.3737 | 2.0152 | 4 | 1 | 20 | 41.69 |
O=S1(=O)CC2OC3=CON=C3C2C1 | O=S1(=O)CC2Oc3conc3C2C1 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)CC2Oc3conc3C2C1 | 201.203 | 42.3138 | -0.0524 | 5 | 0 | 20 | 69.4 |
C=C1C=CNS(=O)(=O)C(=N)N2CC12 | C=C1C=CNS(=O)(=O)C(=N)N2CC12 | true | CC1CCCC(C)(C)C(C)C2CC12 | C=C1C=CNS(=O)(=O)C(=N)N2CC12 | 199.235 | 48.5562 | -0.39173 | 3 | 2 | 22 | 73.03 |
CNC1=NSN=C1C(OC)=C(C)C | CNc1nsnc1C(OC)=C(C)C | false | CCC1CCCC1C(CC)C(C)C | c1cnsn1 | 199.279 | 54.7327 | 1.9771 | 5 | 1 | 26 | 47.04 |
C=CCC(=O)OCC1=NC(=O)NS1 | C=CCC(=O)OCc1nc(=O)[nH]s1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1ncs[nH]1 | 200.219 | 47.3447 | 0.4507 | 5 | 1 | 21 | 72.05 |
CCC=C1C2=C(OC1(C)C)SC=N2 | CCC=C1c2ncsc2OC1(C)C | false | CCCC1C2CCCC2CC1(C)C | C=C1COc2scnc21 | 195.287 | 55.089 | 3.1075 | 3 | 0 | 26 | 22.12 |
C=NN=C1SN2C3CCC(C3)C2=C1 | C=NN=c1cc2n(s1)C1CCC2C1 | false | CCCC1CC2C3CCC(C3)C2C1 | N=c1cc2n(s1)C1CCC2C1 | 193.275 | 53.05 | 1.8881 | 4 | 0 | 24 | 29.65 |
CC1C2NC(=S)N(C)C1CC2C=C | C=CC1CC2C(C)C1NC(=S)N2C | false | CCC1CC2C(C)C(C)CC1C2C | S=C1NC2CCC(C2)N1 | 196.319 | 58.5407 | 1.3855 | 1 | 1 | 29 | 15.27 |
OCCC1=C2ONC(=N)CC2=NS1 | N=C1Cc2nsc(CCO)c2ON1 | false | CCCC1CCC2CC(C)CCC12 | N=C1Cc2nscc2ON1 | 199.235 | 48.0982 | 0.09467 | 5 | 3 | 22 | 78.23 |
CN1C(=NO)C(NS1(=O)=O)=CCO | CN1C(=NO)C(=CCO)NS1(=O)=O | false | CCCC1CC(C)(C)C(C)C1CC | C=C1NS(=O)(=O)NC1=N | 207.211 | 44.2088 | -1.5699 | 5 | 3 | 22 | 102.23 |
CC1(C)OCS(=O)(=O)NCCC1=C | C=C1CCNS(=O)(=O)COC1(C)C | false | CC1CCCC(C)(C)CCC1(C)C | C=C1CCNS(=O)(=O)COC1 | 205.279 | 50.7105 | 0.6184 | 3 | 1 | 28 | 55.4 |
OC1=C(Cl)C2=NN3CC3C(=C)N2O1 | C=C1C2CN2N=C2C(Cl)=C(O)ON12 | false | CC1CC2C(C)C3CC3CC2C1C | C=C1C2CN2N=C2C=CON12 | 199.597 | 45.5008 | 0.7245 | 5 | 1 | 19 | 48.07 |
CC=CC(C)(N)C1=C(N)OC(=O)S1 | CC=CC(C)(N)c1sc(=O)oc1N | false | CCCC(C)(C)C1CC(C)CC1C | O=c1occs1 | 200.263 | 53.6208 | 1.0335 | 5 | 2 | 25 | 82.25 |
C=C1C=COCC(CC=O)S1(=O)=O | C=C1C=COCC(CC=O)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | C=C1C=COCCS1(=O)=O | 202.231 | 47.6208 | 0.4164 | 4 | 0 | 23 | 60.44 |
CCC1=NSC2=NC3=C(C=NS3)N12 | CCc1nsc2nc3sncc3n12 | false | CCC1CCC2CC3CCCC3C12 | c1nsc2nc3sncn3c12 | 210.287 | 53.42 | 1.9629 | 6 | 0 | 19 | 43.08 |
NS(=O)(=O)C1C2C(O)C3C2C=CC13 | NS(=O)(=O)C1C2C=CC3C2C(O)C31 | false | CC1C2C3CCC2C(C(C)(C)C)C13 | C1=CC2C3CC1C2C3 | 201.247 | 46.002 | -0.9338 | 3 | 2 | 24 | 80.39 |
COC1=C(SN=C1N(C)C)N(C)C | COc1c(N(C)C)nsc1N(C)C | false | CCC1C(C(C)C)CCC1C(C)C | c1cnsc1 | 201.295 | 57.32 | 1.2837 | 5 | 0 | 28 | 28.6 |
COC1=C(O)NC=C1C1=CSN=C1 | COc1c(-c2cnsc2)c[nH]c1O | false | CCC1C(C)CCC1C1CCCC1 | c1cc(-c2cnsc2)c[nH]1 | 196.231 | 50.1175 | 1.8524 | 4 | 2 | 21 | 58.14 |
CC(C)S(=O)(=O)N1NCCCC1=N | CC(C)S(=O)(=O)N1NCCCC1=N | true | CC1CCCCC1C(C)(C)C(C)C | N=C1CCCNN1 | 205.283 | 50.8582 | 0.30227 | 4 | 2 | 28 | 73.26 |
CCNS(=O)(=O)C(O)CC1(N)CC1 | CCNS(=O)(=O)C(O)CC1(N)CC1 | true | CCCC(C)(C)C(C)CC1(C)CC1 | C1CC1 | 208.283 | 49.3727 | -0.8745 | 4 | 3 | 29 | 92.42 |
OC1CC2(CC=CCS2(=O)=O)C1=O | O=C1C(O)CC12CC=CCS2(=O)=O | false | CC1CC2(CCCCC2(C)C)C1C | O=C1CCC12CC=CCS2(=O)=O | 202.231 | 45.9056 | -0.5664 | 4 | 1 | 23 | 71.44 |
O=S1(=O)CCOCCCN1CC#C | C#CCN1CCCOCCS1(=O)=O | false | CCCC1CCCCCCC1(C)C | O=S1(=O)CCOCCCN1 | 203.263 | 49.6288 | -0.3283 | 3 | 0 | 26 | 46.61 |
CC1NN=C(C)S(=O)(=O)NC11CC1 | CC1=NNC(C)C2(CC2)NS1(=O)=O | false | CC1CCC(C)C2(CC2)CC1(C)C | O=S1(=O)C=NNCC2(CC2)N1 | 203.267 | 49.7272 | -0.2365 | 4 | 2 | 26 | 70.56 |
NC1=C(CO)N2CC(C=O)N=C2S1 | NC1=C(CO)N2CC(C=O)N=C2S1 | true | CCC1CC2CC(C)C(CC)C2C1 | C1=CN2CCN=C2S1 | 199.235 | 49.8832 | -0.9076 | 6 | 2 | 22 | 78.92 |
CC(=C)C1=NN2SC(=O)C(C)=C2C1 | C=C(C)C1=Nn2sc(=O)c(C)c2C1 | false | CC(C)C1CC2CC(C)C(C)C2C1 | O=c1cc2n(s1)N=CC2 | 194.259 | 54.667 | 1.55452 | 4 | 0 | 23 | 34.36 |
CC12CC(C)(ON=C)S(=O)(=O)C1N2 | C=NOC1(C)CC2(C)NC2S1(=O)=O | false | CCCC1(C)CC2(C)CC2C1(C)C | O=S1(=O)CCC2NC21 | 204.251 | 47.9045 | -0.1587 | 5 | 1 | 25 | 77.67 |
OC1=C2SC(=C1C1CCC21)[N+]([O-])=O | O=[N+]([O-])c1sc2c(O)c1C1CCC21 | false | CC(C)C1CC2C(C)C1C1CCC21 | c1sc2cc1C1CCC21 | 197.215 | 47.3542 | 2.3365 | 4 | 1 | 20 | 63.37 |
CC(C(C)(O)C#C)S(=O)(=O)NN=C | C#CC(C)(O)C(C)S(=O)(=O)NN=C | false | CCCC(C)(C)C(C)C(C)(C)CC | 204.251 | 50.5233 | -0.7059 | 4 | 2 | 25 | 78.76 | |
COC1C(CO)C1C1=NNC(=O)S1 | COC1C(CO)C1c1n[nH]c(=O)s1 | false | CCC1C(CC)C1C1CCC(C)C1 | O=c1[nH]nc(C2CC2)s1 | 202.235 | 46.8485 | -0.4479 | 5 | 2 | 23 | 75.21 |
CC1(C)NC(=S)NCCC2COC12 | CC1(C)NC(=S)NCCC2COC21 | false | CC1CCCC2CCC2C(C)(C)C1 | S=C1NCCC2COC2CN1 | 200.307 | 55.6624 | 0.6478 | 2 | 2 | 29 | 33.29 |
CCC1=NS(=O)(=O)C(=N1)N1CC1C | CCC1=NS(=O)(=O)C(N2CC2C)=N1 | false | CCC1CC(C2CC2C)C(C)(C)C1 | O=S1(=O)N=CN=C1N1CC1 | 201.251 | 50.2488 | 0.1984 | 4 | 0 | 24 | 61.87 |
CC1=CSC2=C1N1CCC2C1C=C | C=CC1C2CCN1c1c(C)csc12 | false | CCC1C2CCC1C1C(C)CCC21 | c1cc2c(s1)C1CCN2C1 | 191.299 | 57.745 | 2.91842 | 2 | 0 | 26 | 3.24 |
CC(C)C(C)(N)C1=C(CN)N=CS1 | CC(C)C(C)(N)c1scnc1CN | false | CCC1CCCC1C(C)(C)C(C)C | c1cscn1 | 199.323 | 56.3828 | 1.4317 | 4 | 2 | 30 | 64.93 |
CC(CN)=C(C)C#CCS(O)(=O)=O | CC(C#CCS(=O)(=O)O)=C(C)CN | false | CCC(C)C(C)CCCC(C)(C)C | 203.263 | 51.62 | 0.1727 | 3 | 2 | 26 | 80.39 | |
CC(NS(C)(=O)=O)C(=C)OCC=C | C=CCOC(=C)C(C)NS(C)(=O)=O | false | CCCCC(C)C(C)CC(C)(C)C | 205.279 | 52.7305 | 0.6404 | 3 | 1 | 28 | 55.4 | |
CNC(=S)N(O)CCC(O)C1CO1 | CNC(=S)N(O)CCC(O)C1CO1 | true | CCC(C)C(C)CCC(C)C1CC1 | C1CO1 | 206.267 | 50.514 | -0.6683 | 4 | 3 | 27 | 68.26 |
O=S1(=O)C2OC1(CC1CCC1)C=C2 | O=S1(=O)C2C=CC1(CC1CCC1)O2 | false | CC1(C)C2CCC1(CC1CCC1)C2 | O=S1(=O)C2C=CC1(CC1CCC1)O2 | 200.259 | 47.6218 | 1.2138 | 3 | 0 | 25 | 43.37 |
CCN1CC1(C)C(=CN)S(O)(=O)=O | CCN1CC1(C)C(=CN)S(=O)(=O)O | false | CCC1CC1(C)C(CC)C(C)(C)C | C1CN1 | 206.267 | 49.471 | -0.2315 | 4 | 2 | 27 | 83.4 |
CC1(CC1C1CN1)C=NNC(N)=S | CC1(C=NNC(N)=S)CC1C1CN1 | false | CC(C)CCCC1(C)CC1C1CC1 | C1CC1C1CN1 | 198.295 | 56.4178 | -0.1966 | 3 | 3 | 27 | 72.35 |
CCC1N(O)S(=O)(=O)C2=C1C=CS2 | CCC1c2ccsc2S(=O)(=O)N1O | false | CCC1C2CCCC2C(C)(C)C1C | O=S1(=O)NCc2ccsc21 | 219.287 | 48.1623 | 1.5927 | 4 | 1 | 22 | 57.61 |
OC1C2OCC(CCS2(=O)=O)C1=C | C=C1C2CCS(=O)(=O)C(OC2)C1O | false | CC1C2CCC(C1C)C(C)(C)CC2 | C=C1CC2OCC1CCS2(=O)=O | 204.247 | 46.7806 | -0.3055 | 4 | 1 | 25 | 63.6 |
NCC1CCC2C(N1)C1=NSC=C21 | NCC1CCC2c3csnc3C2N1 | false | CCC1CCC2C3CCCC3C2C1 | c1snc2c1C1CCCNC21 | 195.291 | 52.8081 | 0.9921 | 4 | 2 | 26 | 50.94 |
CC1CNCC(CS(=O)(=O)C1)C#N | CC1CNCC(C#N)CS(=O)(=O)C1 | false | CCC1CCCC(C)CC(C)(C)C1 | O=S1(=O)CCCNCCC1 | 202.279 | 49.7905 | -0.21972 | 4 | 1 | 27 | 69.96 |
COC1=C(N)N=C(OC2COC2)S1 | COc1sc(OC2COC2)nc1N | false | CCC1CC(CC2CCC2)CC1C | c1csc(OC2COC2)n1 | 202.235 | 48.3134 | 0.5115 | 6 | 1 | 23 | 66.6 |
CC1(C)NC=C(NC(N)=S)S1(=O)=O | CC1(C)NC=C(NC(N)=S)S1(=O)=O | true | CC(C)CC1CCC(C)(C)C1(C)C | O=S1(=O)C=CNC1 | 221.307 | 54.1386 | -0.6274 | 4 | 3 | 24 | 84.22 |
COC1(CS(=O)(=O)CNC1C)C#N | COC1(C#N)CS(=O)(=O)CNC1C | false | CCC1(CC)CC(C)(C)CCC1C | O=S1(=O)CCCNC1 | 204.251 | 46.6045 | -0.74082 | 5 | 1 | 25 | 79.19 |
CC(CC=O)N1CS(=O)(=O)C1C=C | C=CC1N(C(C)CC=O)CS1(=O)=O | false | CCCC(C)C1CC(C)(C)C1CC | O=S1(=O)CNC1 | 203.263 | 49.7538 | 0.1639 | 4 | 0 | 26 | 54.45 |
CCC(CO)(C(C)C)S(=O)(=O)NC | CCC(CO)(C(C)C)S(=O)(=O)NC | true | CCC(C)(C)C(CC)(CC)C(C)C | 209.311 | 52.9253 | 0.3327 | 3 | 2 | 32 | 66.4 | |
O=S1(=O)C=CC23CCC4C(C24)C1C3 | O=S1(=O)C=CC23CCC4C(C42)C1C3 | false | CC1(C)CCC23CCC4C(C1C2)C43 | O=S1(=O)C=CC23CCC4C(C42)C1C3 | 196.271 | 48.6018 | 1.3432 | 2 | 0 | 25 | 34.14 |
CC1=C2C(CC3=C2SC=C3)C=CO1 | CC1=C2c3sccc3CC2C=CO1 | false | CC1CCCC2CC3CCCC3C12 | C1=CC2Cc3ccsc3C2=CO1 | 190.267 | 54.332 | 3.1953 | 2 | 0 | 23 | 9.23 |
CC1(O)CC(C#C)C(=CN)S1(=O)=O | C#CC1CC(C)(O)S(=O)(=O)C1=CN | false | CCC1CC(C)(C)C(C)(C)C1CC | C=C1CCCS1(=O)=O | 201.247 | 48.754 | -0.4371 | 4 | 2 | 24 | 80.39 |
CN1C2CN3C(CO)C3C2S1(=O)=O | CN1C2CN3C(CO)C3C2S1(=O)=O | true | CCC1C2CC3C(C)C(C)(C)C3C12 | O=S1(=O)NC2CN3CC3C21 | 204.251 | 45.6266 | -1.9425 | 4 | 1 | 25 | 60.62 |
CC(O)C1=C(N)C2=C(CCC2N)S1 | CC(O)c1sc2c(c1N)C(N)CC2 | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2c(s1)CCC2 | 198.291 | 54.6146 | 1.3296 | 4 | 3 | 27 | 72.27 |
CC(C1=NN=CO1)S(=O)(=O)C=NO | CC(c1nnco1)S(=O)(=O)C=NO | false | CCCC(C)(C)C(C)C1CCCC1 | c1nnco1 | 205.195 | 41.9113 | -0.0371 | 7 | 1 | 20 | 105.65 |
N=C1SC(=C2CCN12)C1=COC=C1 | N=c1sc(-c2ccoc2)c2n1CC2 | false | CC1CC(C2CCCC2)C2CCC12 | N=c1sc(-c2ccoc2)c2n1CC2 | 192.243 | 49.5697 | 1.84517 | 4 | 1 | 21 | 41.92 |
CC=C(C)N(O)C(=N)C1=NSC=C1 | CC=C(C)N(O)C(=N)c1ccsn1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1cnsc1 | 197.263 | 51.9992 | 2.08337 | 4 | 2 | 24 | 60.21 |
CC1C2CN2CS(=O)(=O)OCC1O | CC1C(O)COS(=O)(=O)CN2CC12 | false | CC1CCC(C)(C)CC2CC2C1C | O=S1(=O)CN2CC2CCCO1 | 207.251 | 45.4036 | -1.0149 | 5 | 1 | 26 | 66.61 |
NS(=O)(=O)C1COC2=C(C1)NC=C2 | NS(=O)(=O)C1COc2cc[nH]c2C1 | false | CC(C)(C)C1CCC2CCCC2C1 | c1cc2c([nH]1)CCCO2 | 202.235 | 46.8869 | -0.3933 | 3 | 2 | 23 | 85.18 |
CN1C2C1S(=O)(=O)C=C2C#CC=C | C=CC#CC1=CS(=O)(=O)C2C1N2C | false | CCCCC1CC(C)(C)C2C(C)C12 | O=S1(=O)C=CC2NC21 | 195.243 | 50.3148 | 0.1282 | 3 | 0 | 22 | 37.15 |
NC(=O)C1=CSC2=C1NC=C2NO | NC(=O)c1csc2c(NO)c[nH]c12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2sccc2[nH]1 | 197.219 | 50.1028 | 1.1294 | 4 | 4 | 20 | 91.14 |
ON=C1C(CN2SC(=O)C=C12)C#N | N#CC1Cn2sc(=O)cc2C1=NO | false | CCC1CC2CC(C)CC2C1CC | N=C1CCn2sc(=O)cc21 | 195.203 | 46.0055 | 0.24148 | 6 | 1 | 18 | 78.38 |
CC(CCC1CO1)C1=NC(N)=NS1 | CC(CCC1CO1)c1nc(N)ns1 | false | CC1CCC(C(C)CCC2CC2)C1 | c1nsc(CCCC2CO2)n1 | 199.279 | 51.7104 | 1.4028 | 5 | 1 | 26 | 64.33 |
CC1=C2N(C=C)C(=O)CNC2=NS1 | C=CN1C(=O)CNc2nsc(C)c21 | false | CCC1C(C)CCC2CCC(C)C21 | O=C1CNc2nscc2N1 | 195.247 | 53.0237 | 1.35352 | 4 | 1 | 22 | 45.23 |
ClC1=CN2C(=O)OC=NC2=CC1=O | O=c1cc2ncoc(=O)n2cc1Cl | false | CC1CC2CCCC(C)C2CC1C | O=c1ccn2c(=O)ocnc2c1 | 198.565 | 45.008 | 0.3011 | 5 | 0 | 16 | 64.58 |
CC12C3NS(=O)(=O)C1C(CO)OC23 | CC12C3NS(=O)(=O)C1C(CO)OC32 | false | CCC1CC2C3CC(C)(C)C1C23C | O=S1(=O)NC2C3OCC1C23 | 205.235 | 43.4853 | -1.5638 | 4 | 2 | 24 | 75.63 |
COCCN1C=C(Cl)C2=C1OCC2 | COCCn1cc(Cl)c2c1OCC2 | false | CCCCC1CC(C)C2CCCC12 | c1cc2c([nH]1)OCC2 | 201.653 | 50.517 | 1.7228 | 3 | 0 | 25 | 23.39 |
CC(CC1CN1C(=S)NO)=CCN | CC(=CCN)CC1CN1C(=S)NO | false | CCCC(C)CC1CC1C(C)CC | C1CN1 | 201.295 | 55.4426 | 0.2294 | 3 | 3 | 28 | 61.29 |
CCCC(C)=C1COC2=NSC=C12 | CCCC(C)=C1COc2nscc21 | false | CCCC(C)C1CCC2CCCC21 | C=C1COc2nscc21 | 195.287 | 55.111 | 3.1091 | 3 | 0 | 26 | 22.12 |
CC1=CC2C(=C)C=CC(O1)S2(=O)=O | C=C1C=CC2OC(C)=CC1S2(=O)=O | false | CC1CC2CCC(C)C(C1)C2(C)C | C=C1C=CC2OC=CC1S2(=O)=O | 198.243 | 49.6178 | 1.1559 | 3 | 0 | 23 | 43.37 |
CN1C(=C)NC2=C(C(O)=CS2)C1=O | C=C1Nc2scc(O)c2C(=O)N1C | false | CC1CC2CCC(C)C2C(C)C1C | C=C1NC(=O)c2ccsc2N1 | 196.231 | 50.84 | 1.4224 | 4 | 2 | 21 | 52.57 |
S=C1NCC2C(CC3CNN=C3)N12 | S=C1NCC2C(CC3C=NNC3)N12 | false | CC1CCC2C(CC3CCCC3)C12 | S=C1NCC2C(CC3C=NNC3)N12 | 196.279 | 54.6174 | -0.4774 | 3 | 2 | 25 | 39.43 |
NCCN1CCOC2=NSC(N)=C12 | NCCN1CCOc2nsc(N)c21 | false | CCCC1CCCC2CCC(C)C12 | c1snc2c1NCCO2 | 200.267 | 53.2888 | -0.1172 | 6 | 2 | 25 | 77.4 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.