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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C1CCC1O)C1=NC(=O)NS1 | CC(c1nc(=O)[nH]s1)C1CCC1O | false | CC1CCC(C(C)C2CCC2C)C1 | O=c1nc(CC2CCC2)s[nH]1 | 200.263 | 49.8805 | 0.7058 | 4 | 2 | 25 | 65.98 |
O=S(=O)(C#N)C1CS(=O)(=O)CC=C1 | N#CS(=O)(=O)C1C=CCS(=O)(=O)C1 | false | CCC(C)(C)C1CCCC(C)(C)C1 | O=S1(=O)CC=CCC1 | 221.259 | 46.1146 | -0.76452 | 5 | 0 | 20 | 92.07 |
CCCOC=CC=CN(N)C(N)=S | CCCOC=CC=CN(N)C(N)=S | true | CCCCCCCCC(C)C(C)C | 201.295 | 57.3348 | 0.8597 | 3 | 2 | 28 | 64.51 | |
CC(=C)C1CS(=O)(=O)C2(CO2)CN1 | C=C(C)C1CS(=O)(=O)C2(CN1)CO2 | false | CC(C)C1CCC2(CC2)C(C)(C)C1 | O=S1(=O)CCNCC12CO2 | 203.263 | 49.0745 | -0.3244 | 4 | 1 | 26 | 58.7 |
CC(=C)C(O)CCCC1=CN=CS1 | C=C(C)C(O)CCCc1cncs1 | false | CC(C)C(C)CCCC1CCCC1 | c1cscn1 | 197.303 | 55.8728 | 2.4028 | 3 | 1 | 28 | 33.12 |
CC12CC(C1)C(O2)C1=NC(=N)SN1 | CC12CC(C1)C(c1nc(=N)s[nH]1)O2 | false | CC1CCC(C2CC3(C)CC2C3)C1 | N=c1nc(C2OC3CC2C3)[nH]s1 | 197.263 | 47.2744 | 1.19067 | 4 | 2 | 24 | 61.76 |
O=S1(=O)CC2CCC3CC2(CN3)C1 | O=S1(=O)CC2CCC3CC2(CN3)C1 | true | CC1(C)CC2CCC3CCC2(C3)C1 | O=S1(=O)CC2CCC3CC2(CN3)C1 | 201.291 | 50.2185 | 0.1731 | 3 | 1 | 28 | 46.17 |
CC1C2=C(NNC1=O)C=C(CN)S2 | CC1C(=O)NNc2cc(CN)sc21 | false | CCC1CC2CCC(C)C(C)C2C1 | O=C1Cc2sccc2NN1 | 197.263 | 52.3908 | 0.767 | 4 | 3 | 24 | 67.15 |
CC1C2CC(N2CC(O)=O)S1(=O)=O | CC1C2CC(N2CC(=O)O)S1(=O)=O | false | CC(C)CC1C2CC1C(C)(C)C2C | O=S1(=O)CC2CC1N2 | 205.235 | 44.9166 | -0.7117 | 4 | 1 | 24 | 74.68 |
NCCC1C(N)C1OC1=CSN=N1 | NCCC1C(N)C1Oc1csnn1 | false | CCCC1C(C)C1CC1CCCC1 | c1snnc1OC1CC1 | 200.267 | 49.4618 | -0.4086 | 6 | 2 | 25 | 87.05 |
CC1(C)CCC1C(N)S(=O)(=O)NO | CC1(C)CCC1C(N)S(=O)(=O)NO | true | CCC(C)(C)C(C)C1CCC1(C)C | C1CCC1 | 208.283 | 48.3224 | 0.016 | 4 | 3 | 29 | 92.42 |
C=CC1=COC=CC2=NN=C(C1)S2 | C=CC1=COC=Cc2nnc(s2)C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COC=Cc2nnc(s2)C1 | 192.243 | 52.012 | 2.1514 | 4 | 0 | 21 | 35.01 |
C1CC2=C(O1)C(=NS2)C1=NNC=N1 | c1nc(-c2nsc3c2OCC3)n[nH]1 | false | C1CCC(C2CCC3CCCC32)C1 | c1nc(-c2nsc3c2OCC3)n[nH]1 | 194.219 | 46.6897 | 0.8631 | 5 | 1 | 19 | 63.69 |
CC(=C)NC(=S)N1CC2OC2CO1 | C=C(C)NC(=S)N1CC2OC2CO1 | false | CC(C)CC(C)C1CCC2CC2C1 | C1NOCC2OC12 | 200.263 | 51.8667 | 0.4091 | 3 | 1 | 25 | 37.03 |
CC=CN(C)C(=S)NN1CC1CN | CC=CN(C)C(=S)NN1CC1CN | true | CCCC(C)C(C)CC1CC1CC | C1CN1 | 200.311 | 57.8591 | -0.1158 | 3 | 2 | 29 | 44.3 |
CS(=O)(=O)C1=C2CCNC2C(=C)C1 | C=C1CC(S(C)(=O)=O)=C2CCNC12 | false | CC1CC(C(C)(C)C)C2CCCC12 | C=C1CC=C2CCNC12 | 199.275 | 52.0345 | 0.6069 | 3 | 1 | 26 | 46.17 |
CCC1=CC2=C(N=C(S2)C#N)C1=C | C=C1C(CC)=Cc2sc(C#N)nc21 | false | CCC1CC2CC(CC)C(C)C2C1 | C=C1C=Cc2scnc21 | 188.255 | 54.131 | 2.83498 | 3 | 0 | 21 | 36.68 |
NCC1(CC2=CC=C(N)S2)CCN1 | NCC1(Cc2ccc(N)s2)CCN1 | false | CCC1(CC2CCC(C)C2)CCC1 | c1csc(CC2CCN2)c1 | 197.307 | 56.8405 | 0.5636 | 4 | 3 | 28 | 64.07 |
CC(=O)C1=NC(=O)OC2=C1SN=C2 | CC(=O)c1nc(=O)oc2cnsc12 | false | CC1CC2CCCC2C(C(C)C)C1 | O=c1ncc2sncc2o1 | 196.187 | 45.9555 | 0.8471 | 6 | 0 | 17 | 73.06 |
CCCC(NS(=O)(=O)C=CN)C=O | CCCC(C=O)NS(=O)(=O)C=CN | false | CCCC(CC)CC(C)(C)CCC | 206.267 | 50.1429 | -0.2967 | 4 | 2 | 27 | 89.26 | |
OCC1(O)CC2(CC1S2(=O)=O)C#C | C#CC12CC(C(O)(CO)C1)S2(=O)=O | false | CCC1(C)CC2(CC)CC1C2(C)C | O=S1(=O)C2CCC1C2 | 202.231 | 45.5414 | -1.3274 | 4 | 2 | 23 | 74.6 |
CC(NC=CS(N)(=O)=O)C(C)=NO | CC(=NO)C(C)NC=CS(N)(=O)=O | false | CCC(C)C(C)CCCC(C)(C)C | 207.255 | 49.7404 | -0.4257 | 5 | 3 | 26 | 104.78 | |
CC1CCC11CC(=N)NNS1(=O)=O | CC1CCC12CC(=N)NNS2(=O)=O | false | CC1CCC(C)(C)C2(CCC2C)C1 | N=C1CC2(CCC2)S(=O)(=O)NN1 | 203.267 | 48.6639 | -0.03993 | 3 | 3 | 26 | 82.05 |
COC(C=O)C1=CSC(CC=O)=C1 | COC(C=O)c1csc(CC=O)c1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 198.243 | 49.901 | 1.3759 | 4 | 0 | 23 | 43.37 |
CC1=C2OCON=C(C)NC2=NS1 | CC1=NOCOc2c(nsc2C)N1 | false | CC1CCCCC2C(C)CCC2C1 | C1=NOCOc2csnc2N1 | 199.235 | 50.1627 | 1.56332 | 6 | 1 | 22 | 55.74 |
COCC1CCCOC2=C1SC=N2 | COCC1CCCOc2ncsc21 | false | CCCC1CCCCC2CCCC12 | c1nc2c(s1)CCCCO2 | 199.275 | 51.46 | 2.0457 | 4 | 0 | 26 | 31.35 |
CCC1C(C)C=C(CO)CS1(=O)=O | CCC1C(C)C=C(CO)CS1(=O)=O | true | CCC1CC(C)C(CC)C(C)(C)C1 | O=S1(=O)CC=CCC1 | 204.291 | 52.1986 | 0.7482 | 3 | 1 | 29 | 54.37 |
CC1=CSC(N1)=NCC(N)C1CC1 | Cc1csc(=NCC(N)C2CC2)[nH]1 | false | CC1CCC(CCC(C)C2CC2)C1 | c1csc(=NCCC2CC2)[nH]1 | 197.307 | 54.5361 | 1.02262 | 3 | 2 | 28 | 54.17 |
CC1CCCC(OS1(=O)=O)C1CC1 | CC1CCCC(C2CC2)OS1(=O)=O | false | CC1CCCC(C2CC2)CC1(C)C | O=S1(=O)CCCCC(C2CC2)O1 | 204.291 | 49.8298 | 1.6838 | 3 | 0 | 29 | 43.37 |
CCCC=CC1=C(N)SC(C=O)=N1 | CCCC=Cc1nc(C=O)sc1N | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 196.275 | 55.8559 | 2.3511 | 4 | 1 | 25 | 55.98 |
S=C1NCC2=C3OCCCC3ON12 | S=C1NCC2=C3OCCCC3ON12 | true | CC1CCC2C1CC1CCCCC12 | S=C1NCC2=C3OCCCC3ON12 | 198.247 | 49.5247 | 0.5123 | 3 | 1 | 23 | 33.73 |
COCC1=CC2=C(SC(C)=C2)N1O | COCc1cc2cc(C)sc2n1O | false | CCCC1CC2CC(C)CC2C1C | c1cc2ccsc2[nH]1 | 197.259 | 52.4495 | 2.39492 | 4 | 1 | 24 | 34.39 |
NCC1C(N)C1(N)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(N)C(N)C1CN | false | CCCC(C)(C)C1(C)C(C)C1CC | C1CC1 | 207.255 | 47.64 | -1.9529 | 6 | 3 | 26 | 121.43 |
CN1C=CC(NS(N)(=O)=O)=CC1=N | Cn1ccc(NS(N)(=O)=O)cc1=N | false | CC1CCC(CC(C)(C)C)CC1C | N=c1cccc[nH]1 | 202.239 | 47.9976 | -0.88003 | 4 | 3 | 23 | 100.97 |
CN=C(C1CC1)N1CCONC1=S | CN=C(C1CC1)N1CCONC1=S | true | CCC(C1CC1)C1CCCCC1C | N=C(C1CC1)N1CCONC1=S | 199.279 | 54.4747 | 0.5464 | 3 | 1 | 26 | 36.86 |
CC=CCCCS(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)CCCC=CC | false | CCCCCCC(C)(C)C(C)CC | 204.291 | 54.0386 | 1.2619 | 3 | 1 | 29 | 54.37 | |
CC1CC(=O)C2=C(SN=C2N)N1C | CC1CC(=O)c2c(N)nsc2N1C | false | CC1CC(C)C2C(C)CCC2C1C | O=C1CCNc2sncc21 | 197.263 | 53.3389 | 1.1364 | 5 | 1 | 24 | 59.22 |
CCC(CC1=CSN=N1)N1CCC1 | CCC(Cc1csnn1)N1CCC1 | false | CCC(CC1CCCC1)C1CCC1 | c1snnc1CCN1CCC1 | 197.307 | 53.882 | 1.5649 | 4 | 0 | 28 | 29.02 |
C=CCC1OCCS(=O)(=O)ON=C1 | C=CCC1C=NOS(=O)(=O)CCO1 | false | CCCC1CCCC(C)(C)CCC1 | O=S1(=O)CCOCC=NO1 | 205.235 | 47.9178 | 0.2935 | 5 | 0 | 24 | 64.96 |
CCOCC(N)(CN)C1=NC=NS1 | CCOCC(N)(CN)c1ncns1 | false | CCCCC(C)(CC)C1CCCC1 | c1ncsn1 | 202.283 | 51.3218 | -0.3127 | 6 | 2 | 27 | 87.05 |
NC1C2(CC=CC2)CCOS1(=O)=O | NC1C2(CC=CC2)CCOS1(=O)=O | true | CC1C(C)(C)CCCC12CCCC2 | O=S1(=O)CC2(CC=CC2)CCO1 | 203.263 | 48.2712 | 0.3577 | 4 | 1 | 26 | 69.39 |
CC1(C=CCS1(=O)=O)C1=CSN=N1 | CC1(c2csnn2)C=CCS1(=O)=O | false | CC1(C)CCCC1(C)C1CCCC1 | O=S1(=O)CC=CC1c1csnn1 | 216.287 | 50.1878 | 0.7379 | 5 | 0 | 21 | 59.92 |
O=C1NC(=S)NC2CNC2CCO1 | O=C1NC(=S)NC2CNC2CCO1 | true | CC1CCCC2CCC2CC(C)C1 | O=C1NC(=S)NC2CNC2CCO1 | 201.251 | 50.4131 | -0.6688 | 4 | 3 | 24 | 62.39 |
C=NNC1C=C2OCS(=O)(=O)C2=C1 | C=NNC1C=C2OCS(=O)(=O)C2=C1 | true | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)COC2=CCC=C21 | 200.219 | 47.5105 | -0.2559 | 5 | 1 | 21 | 67.76 |
CC#CC1NC1S(=O)(=O)COC=C | C=COCS(=O)(=O)C1NC1C#CC | false | CCCCC(C)(C)C1CC1CCC | C1CN1 | 201.247 | 49.2305 | -0.16 | 4 | 1 | 24 | 65.31 |
CC#CC(=O)N1C=NCCS1(=O)=O | CC#CC(=O)N1C=NCCS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 200.219 | 47.4418 | -0.79 | 4 | 0 | 21 | 66.81 |
N=C1N(CCC2=C1SC=C2)N1CC1 | N=C1c2sccc2CCN1N1CC1 | false | CC1C2CCCC2CCC1C1CC1 | N=C1c2sccc2CCN1N1CC1 | 193.275 | 53.1307 | 1.16217 | 3 | 1 | 24 | 30.1 |
CC1=C(OCC#C)N=C2N=CSN12 | C#CCOc1nc2ncsn2c1C | false | CCCCC1CC2CCCC2C1C | c1cn2scnc2n1 | 193.231 | 49.929 | 1.11122 | 5 | 0 | 20 | 39.42 |
OCC1(CNC1)NNC1=NSC=C1 | OCC1(NNc2ccsn2)CNC1 | false | CCC1(CCC2CCCC2)CCC1 | c1cc(NNC2CNC2)ns1 | 200.267 | 51.5589 | -0.6061 | 6 | 4 | 25 | 69.21 |
CN(CC#C)N1C(=N)SN=C1C#N | C#CCN(C)n1c(C#N)nsc1=N | false | CCCC(C)C1C(C)CCC1CC | N=c1[nH]cns1 | 193.235 | 48.5147 | -0.50325 | 6 | 1 | 20 | 68.7 |
OC1=C(C#C)C2=NC=NN=CN2S1 | C#CC1=C(O)SN2C=NN=CN=C12 | false | CCC1C(C)CC2CCCCCC21 | C1=CC2=NC=NN=CN2S1 | 192.203 | 52.3368 | 0.7367 | 6 | 1 | 17 | 60.55 |
O=CCC1=CN2CS(=O)(=O)NC2=N1 | O=CCc1cn2c(n1)NS(=O)(=O)C2 | false | CCCC1CC2CC(C)(C)CC2C1 | O=S1(=O)Cn2ccnc2N1 | 201.207 | 44.5375 | -0.6627 | 5 | 1 | 20 | 81.06 |
CC1C(C#CCC#C)N1S(C)(=O)=O | C#CCC#CC1C(C)N1S(C)(=O)=O | false | CCCCCC1C(C)C1C(C)(C)C | C1CN1 | 197.259 | 51.1588 | 0.0454 | 2 | 0 | 24 | 37.15 |
CN1CCN=C(NS(=O)(=O)C#C)N1 | C#CS(=O)(=O)NC1=NCCN(C)N1 | false | CCC(C)(C)CC1CCCC(C)C1 | C1=NCCNN1 | 202.239 | 48.9562 | -1.6975 | 5 | 2 | 23 | 73.8 |
CC1=NSC(CCCC(=C)C=O)=C1 | C=C(C=O)CCCc1cc(C)ns1 | false | CCC(C)CCCC1CCC(C)C1 | c1cnsc1 | 195.287 | 54.993 | 2.52932 | 3 | 0 | 26 | 29.96 |
CC1=C(C)C2=C(S1)N(O)C(=N)CO2 | Cc1sc2c(c1C)OCC(=N)N2O | false | CC1CC2C(C)C(C)CCC2C1C | N=C1COc2ccsc2N1 | 198.247 | 51.2802 | 1.93021 | 4 | 2 | 23 | 56.55 |
CC12C(CN3C=CC=C13)NS2(=O)=O | CC12c3cccn3CC1NS2(=O)=O | false | CC1(C)CC2CC3CCCC3C21C | O=S1(=O)NC2Cn3cccc3C21 | 198.247 | 47.6275 | 0.0185 | 3 | 1 | 23 | 51.1 |
CCCC=C1C=NC2=C(Cl)C=CN12 | CCCC=c1cnc2c(Cl)ccn12 | false | CCCCC1CCC2C(C)CCC12 | C=c1cnc2cccn12 | 194.665 | 54.793 | 2.2872 | 2 | 0 | 24 | 17.3 |
CC1OC(=O)OC1C1=C(Cl)C=NN1 | CC1OC(=O)OC1c1[nH]ncc1Cl | false | CC1CC(C)C(C2CCCC2C)C1 | O=C1OCC(c2ccn[nH]2)O1 | 202.597 | 43.3667 | 1.6595 | 4 | 1 | 20 | 64.21 |
O=C1NCC2CN(C2)C2=C1SC=N2 | O=C1NCC2CN(C2)c2ncsc21 | false | CC1CCC2CC(C2)C2CCCC12 | O=C1NCC2CN(C2)c2ncsc21 | 195.247 | 50.1502 | 0.3227 | 4 | 1 | 22 | 45.23 |
O=S(=O)(C1CN1)N1CC=CC2CC12 | O=S(=O)(C1CN1)N1CC=CC2CC21 | false | CC(C)(C1CC1)C1CCCC2CC21 | O=S(=O)(C1CN1)N1CC=CC2CC21 | 200.263 | 48.4515 | -0.4942 | 3 | 1 | 25 | 59.32 |
CC=CC1CC(=O)C(=C)OS1(=O)=O | C=C1OS(=O)(=O)C(C=CC)CC1=O | false | CCCC1CC(C)C(C)CC1(C)C | C=C1OS(=O)(=O)CCC1=O | 202.231 | 47.3708 | 0.764 | 4 | 0 | 23 | 60.44 |
S=C1NCC2C3NC(C=C3)C=C2N1 | S=C1NCC2C(=CC3C=CC2N3)N1 | false | CC1CCC2C3CCC(C3)CC2C1 | S=C1NCC2C(=CC3C=CC2N3)N1 | 193.275 | 55.1611 | -0.1256 | 2 | 3 | 24 | 36.09 |
CC1(CO)C2C3CC3NC2S1(=O)=O | CC1(CO)C2C3CC3NC2S1(=O)=O | true | CCC1(C)C2C3CC3CC2C1(C)C | O=S1(=O)CC2C3CC3NC21 | 203.263 | 46.7193 | -0.9002 | 4 | 2 | 26 | 66.4 |
CN1CCN2C=CSC2=NOC=N1 | CN1CCN2C=CSC2=NOC=N1 | true | CC1CCCCC2CCCC2CC1 | C1=CN2CCNN=CON=C2S1 | 198.251 | 53.079 | 0.6827 | 6 | 0 | 23 | 40.43 |
CC1(CC=CS(N)(=O)=O)CNN=C1 | CC1(CC=CS(N)(=O)=O)C=NNC1 | false | CC(C)(C)CCCC1(C)CCCC1 | C1=NNCC1 | 203.267 | 51.4659 | -0.226 | 4 | 2 | 26 | 84.55 |
OC1CC1C1=CSN(CC=C)C1=O | C=CCn1scc(C2CC2O)c1=O | false | CCCC1CCC(C2CC2C)C1C | O=c1[nH]scc1C1CC1 | 197.259 | 52.1408 | 0.944 | 4 | 1 | 24 | 42.23 |
CCC#CC(O)C1=CC=CC=C1Cl | CCC#CC(O)c1ccccc1Cl | false | CCCCC(C)C1CCCCC1C | c1ccccc1 | 194.661 | 54.4788 | 2.7868 | 1 | 1 | 24 | 20.23 |
CC1C2N(O)C(=S)NC12C(N)CN | CC1C2N(O)C(=S)NC12C(N)CN | true | CCC(C)C12CC(C)C(C)C1C2C | S=C1NC2CC2N1 | 202.283 | 52.072 | -1.3912 | 4 | 4 | 27 | 87.54 |
NC(=N)C(=O)C1=COCCS1(=O)=O | N=C(N)C(=O)C1=COCCS1(=O)=O | false | CC(C)C(C)C1CCCCC1(C)C | O=S1(=O)C=COCC1 | 204.207 | 44.7429 | -1.22213 | 5 | 2 | 21 | 110.31 |
CC1C2=C(O)SN=C2COC1(C)C | CC1c2c(nsc2O)COC1(C)C | false | CC1CCC2CCC(C)(C)C(C)C12 | c1snc2c1CCOC2 | 199.275 | 51.0618 | 2.261 | 4 | 1 | 26 | 42.35 |
O=CC1=CC(=NS1)C(CC#N)C#N | N#CCC(C#N)c1cc(C=O)sn1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 191.215 | 46.0855 | 1.47646 | 5 | 0 | 18 | 77.54 |
CC1=CC2CC(O)(C2)CS(=O)(=O)N1 | CC1=CC2CC(O)(C2)CS(=O)(=O)N1 | true | CC1CC2CC(C)(C2)CC(C)(C)C1 | O=S1(=O)CC2CC(C=CN1)C2 | 203.263 | 48.3533 | -0.0357 | 3 | 2 | 26 | 66.4 |
C=C(OC1=C2C(=O)CC2=NS1)C#N | C=C(C#N)Oc1snc2c1C(=O)C2 | false | CCC(C)CC1CCC2CC(C)C12 | O=C1Cc2nscc21 | 192.199 | 45.5295 | 1.29798 | 5 | 0 | 17 | 62.98 |
CC(CC1=C(O)C=NN1)S(C)(=O)=O | CC(Cc1[nH]ncc1O)S(C)(=O)=O | false | CC1CCCC1CC(C)C(C)(C)C | c1cn[nH]c1 | 204.251 | 48.2623 | 0.0909 | 4 | 2 | 25 | 83.05 |
CC1CC2CS(=O)(=O)N2C2CC12C | CC1CC2CS(=O)(=O)N2C2CC12C | true | CC1CC2CC(C)(C)C2C2CC12C | O=S1(=O)CC2CCC3CC3N21 | 201.291 | 49.7068 | 0.8188 | 2 | 0 | 28 | 37.38 |
CC1CC(CN1)=CC1=CNC(=N)S1 | CC1CC(=Cc2c[nH]c(=N)s2)CN1 | false | CC1CCC(CC2CCC(C)C2)C1 | N=c1[nH]cc(C=C2CCNC2)s1 | 195.291 | 54.5831 | 1.32087 | 3 | 3 | 26 | 51.67 |
NC(=S)N1CCC2=C1OC(=O)C=C2 | NC(=S)N1CCc2ccc(=O)oc21 | false | CC1CCC2CCC(C(C)C)C2C1 | O=c1ccc2c(o1)NCC2 | 196.231 | 52.8134 | 0.2459 | 3 | 1 | 21 | 59.47 |
CNCC(C#C)C1CN1S(N)(=O)=O | C#CC(CNC)C1CN1S(N)(=O)=O | false | CCCC(CC)C1CC1C(C)(C)C | C1CN1 | 203.267 | 49.8509 | -1.6571 | 3 | 2 | 26 | 75.2 |
CCC1NC(=S)N(C(=N)NO)C1=C | C=C1C(CC)NC(=S)N1C(=N)NO | false | CCC(C)C1C(C)CC(CC)C1C | C=C1CNC(=S)N1 | 200.267 | 53.4406 | 0.38237 | 3 | 4 | 25 | 71.38 |
CNCC#CC1=NSC(=N1)N1CC1 | CNCC#Cc1nsc(N2CC2)n1 | false | CCCCCC1CCC(C2CC2)C1 | c1nsc(N2CC2)n1 | 194.263 | 52.9267 | -0.071 | 5 | 1 | 23 | 40.82 |
NCC1=CSC2=C1C(=N)N(N2)C=C | C=Cn1[nH]c2scc(CN)c2c1=N | false | CCC1CC2CCC(CC)C2C1C | N=c1[nH][nH]c2sccc12 | 194.263 | 54.2988 | 1.06957 | 4 | 3 | 23 | 70.59 |
NNC(=S)N(O)C1C2CC=CC12O | NNC(=S)N(O)C1C2CC=CC21O | false | CCC(C)C(C)C1C2CCCC21C | C1=CC2CC2C1 | 201.251 | 49.5314 | -0.8848 | 4 | 4 | 24 | 81.75 |
CN1C2=C(CS1(=O)=O)NC(=N)C2=O | CN1C2=C(CS1(=O)=O)NC(=N)C2=O | true | CC1CC2CC(C)(C)C(C)C2C1C | N=C1NC2=C(NS(=O)(=O)C2)C1=O | 201.207 | 44.4452 | -1.37723 | 4 | 2 | 20 | 90.33 |
CC1CC(CC#C)ON1C(=S)NO | C#CCC1CC(C)N(C(=S)NO)O1 | false | CCCC1CC(C)C(C(C)CC)C1 | C1CNOC1 | 200.263 | 51.7612 | 0.6678 | 3 | 2 | 25 | 44.73 |
O=S1(=O)CNC23C=NNC2C=CC13 | O=S1(=O)CNC23C=NNC2C=CC31 | false | CC1(C)CCC23CCCC2CCC13 | O=S1(=O)CNC23C=NNC2C=CC31 | 199.235 | 47.9972 | -1.4033 | 5 | 2 | 22 | 70.56 |
CC1=CSC2=C1SN(O)C2=NC=O | Cc1csc2c(=NC=O)n(O)sc12 | false | CCCC1C(C)CC2C(C)CCC12 | N=c1[nH]sc2ccsc12 | 214.271 | 51.2405 | 1.36712 | 5 | 1 | 19 | 54.59 |
CN(C)CC(=C)ON1N=CSC1=N | C=C(CN(C)C)On1ncsc1=N | false | CC(C)CC(C)CC1CCCC1C | N=c1[nH]ncs1 | 200.267 | 50.2327 | -0.07203 | 6 | 1 | 25 | 54.14 |
CNC(C)C1=C(N)C(=NS1)C(O)=O | CNC(C)c1snc(C(=O)O)c1N | false | CCC(C)C1CCC(C(C)C)C1C | c1cnsc1 | 201.251 | 50.9604 | 0.7039 | 5 | 3 | 24 | 88.24 |
NC1=NC(C=CC(=C)C#C)=C(O)S1 | C#CC(=C)C=Cc1nc(N)sc1O | false | CCC(C)CCC1CC(C)CC1C | c1cscn1 | 192.243 | 55.1982 | 1.6335 | 4 | 2 | 21 | 59.14 |
OC12C3CC(CC1N3)CNS2(=O)=O | O=S1(=O)NCC2CC3NC(C2)C31O | false | CC1(C)CCC2CC3CC(C2)C31C | O=S1(=O)NCC2CC3NC(C2)C31 | 204.251 | 45.308 | -1.6416 | 4 | 3 | 25 | 78.43 |
ON(C=N)C=C1CNCS(=O)(=O)O1 | N=CN(O)C=C1CNCS(=O)(=O)O1 | false | CCC(C)CC1CCCC(C)(C)C1 | C=C1CNCS(=O)(=O)O1 | 207.211 | 43.3667 | -0.96683 | 6 | 3 | 22 | 102.72 |
CC1=C(CO)C2=C(N1)S(=O)(=O)C=C2 | Cc1[nH]c2c(c1CO)C=CS2(=O)=O | false | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)C=Cc2cc[nH]c21 | 199.231 | 47.6723 | 0.57342 | 3 | 2 | 22 | 70.16 |
CC1C(C)C1ON1SN=CC1=NN | CC1C(C)C1On1sncc1=NN | false | CCC1CCCC1CC1C(C)C1C | N=c1cnsn1OC1CC1 | 200.267 | 48.5504 | -0.198 | 6 | 1 | 25 | 65.43 |
CCC1=CN=C2C1=NC=CS2(=O)=O | CCC1=CN=C2C1=NC=CS2(=O)=O | true | CCC1CCC2C1CCCC2(C)C | O=S1(=O)C=CN=C2C=CN=C21 | 196.231 | 51.3038 | 1.033 | 4 | 0 | 21 | 58.86 |
CCC(OS(=O)(=O)C#CC)C=NN | CC#CS(=O)(=O)OC(C=NN)CC | false | CCCC(CC)CC(C)(C)CCC | 204.251 | 50.2132 | 0.0367 | 5 | 1 | 25 | 81.75 | |
COC(=O)C(ON=C)C1=CSC=C1 | C=NOC(C(=O)OC)c1ccsc1 | false | CCCC(C(C)CC)C1CCCC1 | c1ccsc1 | 199.231 | 49.71 | 1.5944 | 5 | 0 | 22 | 47.89 |
CC1CN1CC(O)C1=CSC=C1Cl | CC1CN1CC(O)c1cscc1Cl | false | CC1CC1CC(C)C1CCCC1C | c1cc(CCN2CC2)cs1 | 217.721 | 55.3238 | 2.139 | 3 | 1 | 25 | 23.24 |
CC1=NN=CC1C1=CSC(C)=C1O | CC1=NN=CC1c1csc(C)c1O | false | CC1CCC(C2CCCC2C)C1C | C1=NN=CC1c1ccsc1 | 194.259 | 55.0628 | 2.30602 | 4 | 1 | 23 | 44.95 |
CC(C)C(O)(C(=C)C#N)S(O)(=O)=O | C=C(C#N)C(O)(C(C)C)S(=O)(=O)O | false | CCC(C)C(C)(C(C)C)C(C)(C)C | 205.235 | 46.0894 | 0.29858 | 4 | 2 | 24 | 98.39 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.