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(=C)OC1CC(C1)NS(C)(=O)=O | C=C(C)OC1CC(NS(C)(=O)=O)C1 | false | CC(C)CC1CC(CC(C)(C)C)C1 | C1CCC1 | 205.279 | 50.6885 | 0.6168 | 3 | 1 | 28 | 55.4 |
NC(=S)N(O)C=C1C=CC=C1CO | NC(=S)N(O)C=C1C=CC=C1CO | true | CCC1CCCC1CC(C)C(C)C | C=C1C=CC=C1 | 198.247 | 52.8027 | 0.2936 | 3 | 3 | 23 | 69.72 |
CN1C=C(Cl)C=C1C1CNC(=N)O1 | Cn1cc(Cl)cc1C1CNC(=N)O1 | false | CC1CCC(C2CC(C)CC2C)C1 | N=C1NCC(c2ccc[nH]2)O1 | 199.641 | 49.9784 | 1.27417 | 3 | 2 | 23 | 50.04 |
COC1(CC1OC1CC1)S(C)(=O)=O | COC1(S(C)(=O)=O)CC1OC1CC1 | false | CCC1(C(C)(C)C)CC1CC1CC1 | C1CC1OC1CC1 | 206.263 | 47.0958 | 0.325 | 4 | 0 | 27 | 52.6 |
CC1=CSC(=N)N1C(C#C)C1CO1 | C#CC(C1CO1)n1c(C)csc1=N | false | CCC(C1CC1)C1C(C)CCC1C | N=c1sccn1CC1CO1 | 194.259 | 50.5107 | 0.91059 | 4 | 1 | 23 | 41.31 |
CC1C(N)C11NS(=O)(=O)CC11CN1 | CC1C(N)C12NS(=O)(=O)CC21CN1 | false | CC1C(C)C12CC(C)(C)CC21CC1 | O=S1(=O)CC2(CN2)C2(CC2)N1 | 203.267 | 47.5266 | -2.0228 | 4 | 3 | 26 | 94.13 |
O=C1OCCN2C1CNNS2(=O)=O | O=C1OCCN2C1CNNS2(=O)=O | true | CC1CCCC2C1CCCC2(C)C | O=C1OCCN2C1CNNS2(=O)=O | 207.211 | 41.5112 | -2.4336 | 5 | 2 | 22 | 87.74 |
CN1C2=NOCC2C2=C(O)SN=C12 | CN1C2=NOCC2c2c1nsc2O | false | CC1CCC2C(C)C3CCCC3C12 | c1snc2c1C1CON=C1N2 | 197.219 | 48.3098 | 0.7258 | 6 | 1 | 20 | 57.95 |
CC=NN=CC1=C(CC=C)C=CS1 | C=CCc1ccsc1C=NN=CC | false | CCCCCC1CCCC1CCC | c1ccsc1 | 192.287 | 59.98 | 2.9012 | 3 | 0 | 25 | 24.72 |
OC1C2C1S(=O)(=O)C=CNC21CC1 | O=S1(=O)C=CNC2(CC2)C2C(O)C21 | false | CC1C2C1C1(CCCC2(C)C)CC1 | O=S1(=O)C=CNC2(CC2)C2CC21 | 201.247 | 46.4453 | -0.6325 | 4 | 2 | 24 | 66.4 |
NC(=S)N1OCC(NC=O)C1C#C | C#CC1C(NC=O)CON1C(N)=S | false | CCCC1CCC(C(C)C)C1CC | C1CNOC1 | 199.235 | 50.1851 | -1.4064 | 3 | 2 | 22 | 67.59 |
CNNC(=S)NC=CC(C)CCO | CNNC(=S)NC=CC(C)CCO | true | CCCC(C)CCCC(C)CCC | 203.311 | 57.9359 | 0.1171 | 3 | 4 | 30 | 56.32 | |
C1OC2=CC(NC3=CSC1=C3)=CO2 | c1oc2cc1Nc1csc(c1)CO2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1oc2cc1Nc1csc(c1)CO2 | 193.227 | 50.6417 | 2.9771 | 4 | 1 | 20 | 34.4 |
CN1C2CC(NC1=S)C(N)C2(C)C | CN1C(=S)NC2CC1C(C)(C)C2N | false | CC1CC2CC(C1C)C(C)(C)C2C | S=C1NC2CCC(C2)N1 | 199.323 | 57.4461 | 0.3007 | 2 | 2 | 30 | 41.29 |
CC(N)C1=NCC(=C)NC(=S)N1C | C=C1CN=C(C(C)N)N(C)C(=S)N1 | false | CC1CCC(C(C)C)C(C)C(C)C1 | C=C1CN=CNC(=S)N1 | 198.295 | 58.5881 | 0.0657 | 3 | 2 | 27 | 53.65 |
CC1=NC=C(OC(=N)N2CCC2)S1 | Cc1ncc(OC(=N)N2CCC2)s1 | false | CC1CCC(CC(C)C2CCC2)C1 | N=C(Oc1cncs1)N1CCC1 | 197.263 | 51.3957 | 1.47079 | 4 | 1 | 24 | 49.21 |
CCC1CC2CCN(O)C(=S)N2C1 | CCC1CC2CCN(O)C(=S)N2C1 | true | CCC1CC2CCC(C)C(C)C2C1 | S=C1NCCC2CCCN12 | 200.307 | 54.5995 | 1.4667 | 2 | 1 | 29 | 26.71 |
CC1NC=NC2=CSN=C2CC1O | CC1NC=Nc2csnc2CC1O | false | CC1CCCC2CCCC2CC1C | C1=Nc2csnc2CCCN1 | 197.263 | 52.5745 | 0.698 | 5 | 2 | 24 | 57.51 |
CC12CS(=O)(=O)NCC1C(=O)C2O | CC12CS(=O)(=O)NCC1C(=O)C2O | true | CC1C(C)C2(C)CC(C)(C)CCC12 | O=C1CC2CS(=O)(=O)NCC12 | 205.235 | 44.4003 | -1.5145 | 4 | 2 | 24 | 83.47 |
CC(=C)C=CN1C(=C)CONC1=S | C=C(C)C=CN1C(=C)CONC1=S | false | CC(C)CCC1C(C)CCCC1C | C=C1CONC(=S)N1 | 196.275 | 56.6187 | 1.7116 | 2 | 1 | 25 | 24.5 |
C=CCC1=CCC2=C(C1)SC(=O)O2 | C=CCC1=CCc2oc(=O)sc2C1 | false | CCCC1CCC2CC(C)CC2C1 | O=c1oc2c(s1)CC=CC2 | 194.255 | 53.16 | 2.3024 | 3 | 0 | 23 | 30.21 |
OCC(C=C)=C(C=C)C1=CSC=C1 | C=CC(CO)=C(C=C)c1ccsc1 | false | CCC(CC)C(CC)C1CCCC1 | c1ccsc1 | 192.283 | 58.7188 | 2.866 | 2 | 1 | 25 | 20.23 |
OCC(NC=O)=NC1=CC(Cl)=CN1 | O=CNC(CO)=Nc1cc(Cl)c[nH]1 | false | CCCC(CC)CC1CCC(C)C1 | c1cc[nH]c1 | 201.613 | 49.1832 | 0.4364 | 3 | 3 | 21 | 77.48 |
O=C1CNCC2OC2C2=NSC1=N2 | O=C1CNCC2OC2c2nsc1n2 | false | CC1CCCC2CC2C2CCC1C2 | O=C1CNCC2OC2c2nsc1n2 | 197.219 | 44.7232 | -0.2361 | 6 | 1 | 20 | 67.41 |
COC=CC1=C(C(N)=N)C(Cl)=CO1 | COC=Cc1occ(Cl)c1C(=N)N | false | CCCCC1CCC(C)C1C(C)C | c1ccoc1 | 200.625 | 50.7771 | 1.83417 | 3 | 2 | 22 | 72.24 |
CN(CCN)C1C(N)C1S(N)(=O)=O | CN(CCN)C1C(N)C1S(N)(=O)=O | true | CCCC(C)C1C(C)C1C(C)(C)C | C1CC1 | 208.287 | 50.343 | -2.7565 | 5 | 3 | 29 | 115.44 |
CCC1NCC(C)=CS(=O)(=O)C1C | CCC1NCC(C)=CS(=O)(=O)C1C | true | CCC1CCC(C)CC(C)(C)C1C | O=S1(=O)C=CCNCC1 | 203.307 | 54.2205 | 1.0753 | 3 | 1 | 30 | 46.17 |
N=C1CCC2=CSN=C2ON=CN1 | N=C1CCc2csnc2ON=CN1 | false | CC1CCCCC2CCCC2CC1 | N=C1CCc2csnc2ON=CN1 | 196.235 | 50.4174 | 0.97827 | 5 | 2 | 21 | 70.36 |
NC1=CN2C(=N)SC=C2C(Cl)=C1O | N=c1scc2c(Cl)c(O)c(N)cn12 | false | CC1CC2C(C)CCC2C(C)C1C | N=c1scc2ccccn12 | 215.665 | 52.2159 | 1.42147 | 5 | 3 | 19 | 74.51 |
CC12C3CC3ON1S(=O)(=O)CC2=O | CC12C(=O)CS(=O)(=O)N1OC1CC12 | false | CC1CC(C)(C)C2CC3CC3C12C | O=C1CS(=O)(=O)N2OC3CC3C12 | 203.219 | 42.0178 | -0.7067 | 4 | 0 | 22 | 63.68 |
CNC(=S)NC1=COC(=C)C(=O)N1 | C=C1OC=C(NC(=S)NC)NC1=O | false | CCC(C)CC1CCC(C)C(C)C1 | C=C1OC=CNC1=O | 199.235 | 51.2441 | -0.4607 | 3 | 3 | 22 | 62.39 |
C=CC(=C)CC1=NC2=C(S1)N=NS2 | C=CC(=C)Cc1nc2snnc2s1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2snnc2s1 | 209.299 | 56.128 | 2.4325 | 5 | 0 | 20 | 38.67 |
CC1C=C(CN1C(N)=S)C=C(C)C | CC(C)=CC1=CC(C)N(C(N)=S)C1 | false | CC(C)CC1CC(C)C(C(C)C)C1 | C1=CCNC1 | 196.319 | 60.4674 | 1.8267 | 1 | 1 | 29 | 29.26 |
CC1(O)C(CC1(O)C#N)NC(N)=S | CC1(O)C(NC(N)=S)CC1(O)C#N | false | CCC1(C)CC(CC(C)C)C1(C)C | C1CCC1 | 201.251 | 49.5127 | -1.40242 | 4 | 4 | 24 | 102.3 |
NCCCC1(CO)CS(=O)(=O)N1O | NCCCC1(CO)CS(=O)(=O)N1O | true | CCCCC1(CC)CC(C)(C)C1C | O=S1(=O)CCN1 | 210.255 | 45.5175 | -1.509 | 5 | 3 | 27 | 103.86 |
CC(=C)C1N(C=N)S(=O)(=O)C1(C)C | C=C(C)C1N(C=N)S(=O)(=O)C1(C)C | false | CCC1C(C(C)C)C(C)(C)C1(C)C | O=S1(=O)CCN1 | 202.279 | 52.2235 | 0.96217 | 3 | 1 | 27 | 61.23 |
O=C1C=C2CC3=NSN=C3CC2=N1 | O=C1C=C2Cc3nsnc3CC2=N1 | false | CC1CC2CC3CCCC3CC2C1 | O=C1C=C2Cc3nsnc3CC2=N1 | 191.215 | 47.842 | 0.5443 | 4 | 0 | 18 | 55.21 |
NC1(C=C)C2NC2C2=C1SNC2=O | C=CC1(N)c2s[nH]c(=O)c2C2NC21 | false | CCC1(C)C2CC2C2C(C)CCC21 | O=c1[nH]sc2c1C1NC1C2 | 195.247 | 50.6668 | -0.1971 | 4 | 3 | 22 | 80.82 |
CN1C(CC11C=COS1(=O)=O)C#N | CN1C(C#N)CC12C=COS2(=O)=O | false | CCC1CC2(CCCC2(C)C)C1C | O=S1(=O)OC=CC12CCN2 | 200.219 | 43.6568 | -0.21592 | 5 | 0 | 21 | 70.4 |
CC1(C)C2CC3=C(SC=C3)C1C=C2 | CC1(C)C2C=CC1c1sccc1C2 | false | CC1(C)C2CCC1C1CCCC1C2 | C1=CC2CC1Cc1ccsc12 | 190.311 | 57.175 | 3.6 | 1 | 0 | 27 | 0 |
O=S1(=O)C=NNCC2OC12C1CO1 | O=S1(=O)C=NNCC2OC21C1CO1 | false | CC1(C)CCCCC2CC21C1CC1 | O=S1(=O)C=NNCC2OC21C1CO1 | 204.207 | 42.7585 | -1.5584 | 6 | 1 | 21 | 83.59 |
CN(CC1CS(=O)(=O)C1C=O)C=N | CN(C=N)CC1CS(=O)(=O)C1C=O | false | CCC(C)CC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 204.251 | 48.5425 | -0.86263 | 4 | 1 | 25 | 78.3 |
CC1C(C(=O)N1C)S(=O)(=O)CC=C | C=CCS(=O)(=O)C1C(=O)N(C)C1C | false | CCCC(C)(C)C1C(C)C(C)C1C | O=C1CCN1 | 203.263 | 50.0038 | -0.1837 | 3 | 0 | 26 | 54.45 |
CC1N(O)C(=S)NC11CCNN=C1 | CC1N(O)C(=S)NC12C=NNCC2 | false | CC1CC2(CCCCC2)C(C)C1C | S=C1NCC2(C=NNCC2)N1 | 200.267 | 52.6639 | -0.3279 | 4 | 3 | 25 | 59.89 |
CC1C(C)C11N(C)CCCS1(=O)=O | CC1C(C)C12N(C)CCCS2(=O)=O | false | CC1CCCC(C)(C)C12C(C)C2C | O=S1(=O)CCCNC12CC2 | 203.307 | 52.0928 | 0.7188 | 3 | 0 | 30 | 37.38 |
CC(C#C)C1CC2=C(C1)N=C(C)S2 | C#CC(C)C1Cc2nc(C)sc2C1 | false | CCC(C)C1CC2CC(C)CC2C1 | c1nc2c(s1)CCC2 | 191.299 | 55.746 | 2.43562 | 2 | 0 | 26 | 12.89 |
OCC1=C2CNCCNCC(S2)=C1 | OCc1cc2sc1CNCCNC2 | false | CCC1CC2CCCCCCC1C2 | c1cc2sc1CNCCNC2 | 198.291 | 53.6552 | 0.4332 | 4 | 3 | 27 | 44.29 |
OC1CCC(O)(CC#N)CS1(=O)=O | N#CCC1(O)CCC(O)S(=O)(=O)C1 | false | CCCC1(C)CCC(C)C(C)(C)C1 | O=S1(=O)CCCCC1 | 205.235 | 44.2074 | -0.84182 | 5 | 2 | 24 | 98.39 |
NCC1=C2N=C(SC2=CS1)C1CO1 | NCc1scc2sc(C3CO3)nc12 | false | CCC1CCC2CC(C3CC3)CC12 | c1scc2sc(C3CO3)nc12 | 212.299 | 54.0814 | 1.8878 | 5 | 1 | 21 | 51.44 |
CCC1=CSC2=C1N=C(O2)C(C)C | CCc1csc2oc(C(C)C)nc12 | false | CCC1CCC2CC(C(C)C)CC12 | c1nc2ccsc2o1 | 195.287 | 55.353 | 3.5751 | 3 | 0 | 26 | 26.03 |
NCCC(CN)(C#C)S(=O)(=O)NO | C#CC(CN)(CCN)S(=O)(=O)NO | false | CCCC(CC)(CC)C(C)(C)CC | 207.255 | 48.1318 | -2.0255 | 5 | 4 | 26 | 118.44 | |
CCC1=CC2=CC(Cl)=CN2N1N=C | C=Nn1c(CC)cc2cc(Cl)cn21 | false | CCC1CC2CC(C)CC2C1CC | c1cc2cc[nH]n2c1 | 195.653 | 54.722 | 2.4203 | 3 | 0 | 23 | 21.7 |
N=C1NC2(CC2)CN2SC(=O)C=C12 | N=C1NC2(CC2)Cn2sc(=O)cc21 | false | CC1CC2CC3(CC3)CC(C)C2C1 | N=C1NC2(CC2)Cn2sc(=O)cc21 | 195.247 | 50.5084 | 0.37097 | 4 | 2 | 22 | 57.88 |
N=C1NC2=C(S1)C1NC1C2=CC#C | C#CC=C1c2[nH]c(=N)sc2C2NC12 | false | CCCC1C2CC(C)CC2C2CC12 | C=C1c2[nH]c(=N)sc2C2NC12 | 189.243 | 50.9991 | 0.59877 | 3 | 3 | 20 | 61.58 |
CC1C(N)C1OC1=C(Cl)C=NN1O | CC1C(N)C1Oc1c(Cl)cnn1O | false | CC1CCC(C)C1CC1C(C)C1C | c1cc(OC2CC2)[nH]n1 | 203.629 | 45.9769 | 0.4982 | 5 | 2 | 23 | 73.3 |
N=CNC(CC1CC1)C1=NSN=C1 | N=CNC(CC1CC1)c1cnsn1 | false | CCCC(CC1CC1)C1CCCC1 | c1nsnc1CCC1CC1 | 196.279 | 51.9104 | 1.57597 | 4 | 2 | 25 | 61.66 |
OC1C=COC(CC2=CSN=C2)=C1 | OC1C=COC(Cc2cnsc2)=C1 | false | CC1CCCC(CC2CCCC2)C1 | C1=COC(Cc2cnsc2)=CC1 | 195.243 | 50.1328 | 1.4743 | 4 | 1 | 22 | 42.35 |
CC(C)C(O)(CC#N)C1=CSC=C1 | CC(C)C(O)(CC#N)c1ccsc1 | false | CCCC(C)(C(C)C)C1CCCC1 | c1ccsc1 | 195.287 | 53.2838 | 2.50538 | 3 | 1 | 26 | 44.02 |
OC(=O)C1=NSC=C1OCC1CC1 | O=C(O)c1nscc1OCC1CC1 | false | CC(C)C1CCCC1CCC1CC1 | c1nscc1OCC1CC1 | 199.231 | 47.2923 | 1.6301 | 4 | 1 | 22 | 59.42 |
O=CC1=C(NC=C1)C1CS(=O)(=O)O1 | O=Cc1cc[nH]c1C1CS(=O)(=O)O1 | false | CCC1CCCC1C1CC(C)(C)C1 | O=S1(=O)CC(c2ccc[nH]2)O1 | 201.203 | 43.793 | 0.2283 | 4 | 1 | 20 | 76.23 |
CN1C(CO)CN=C(C)NS1(=O)=O | CC1=NCC(CO)N(C)S(=O)(=O)N1 | false | CCC1CCC(C)CC(C)(C)C1C | O=S1(=O)NC=NCCN1 | 207.255 | 48.6683 | -1.4545 | 4 | 2 | 26 | 82 |
CC1=C(Cl)C(O)=C(N1C=C)C(N)=O | C=Cn1c(C)c(Cl)c(O)c1C(N)=O | false | CCC1C(C)C(C)C(C)C1C(C)C | c1cc[nH]c1 | 200.625 | 50.7487 | 1.35492 | 3 | 2 | 22 | 68.25 |
OCC1CNC(=S)NCC2C(O)C12 | OCC1CNC(=S)NCC2C(O)C12 | true | CCC1CCC(C)CCC2C(C)C12 | S=C1NCCC2CC2CN1 | 202.279 | 52.166 | -1.3205 | 3 | 4 | 27 | 64.52 |
CCOS(=O)(=O)C(=C)C(C)CNC | C=C(C(C)CNC)S(=O)(=O)OCC | false | CCCC(C)C(C)C(C)(C)CCC | 207.295 | 52.7765 | 0.7219 | 4 | 1 | 30 | 55.4 | |
CC12NC1CC(=C)C(C#N)S2(=O)=O | C=C1CC2NC2(C)S(=O)(=O)C1C#N | false | CCC1C(C)CC2CC2(C)C1(C)C | C=C1CC2NC2S(=O)(=O)C1 | 198.247 | 47.4065 | -0.05872 | 4 | 1 | 23 | 79.87 |
CN1C=NN=CC1C1=CNC(=O)S1 | CN1C=NN=CC1c1c[nH]c(=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=c1[nH]cc(C2C=NN=CN2)s1 | 196.235 | 52.4277 | 0.437 | 5 | 1 | 21 | 60.82 |
CNC1CC2=C(NC)C=CC(Cl)=C12 | CNc1ccc(Cl)c2c1CC2NC | false | CCC1CCC(C)C2C(CC)CC12 | c1ccc2c(c1)CC2 | 196.681 | 56.5034 | 2.1983 | 2 | 2 | 26 | 24.06 |
ON=C1CC2(NCC=C2)S(=O)(=O)O1 | O=S1(=O)OC(=NO)CC12C=CCN2 | false | CCC1CC(C)(C)C2(CCCC2)C1 | N=C1CC2(C=CCN2)S(=O)(=O)O1 | 204.207 | 43.717 | -0.6201 | 6 | 2 | 21 | 87.99 |
NC1=C2CCCCC(=O)C2=C(N)S1 | Nc1sc(N)c2c1CCCCC2=O | false | CC1CC(C)C2C(C)CCCCC12 | O=C1CCCCc2cscc21 | 196.275 | 55.0293 | 1.8216 | 4 | 2 | 25 | 69.11 |
CC1CC(C)C(=O)CN(C1)C(N)=S | CC1CC(C)C(=O)CN(C(N)=S)C1 | false | CC1CC(C)C(C)CC(C(C)C)C1 | O=C1CCCCNC1 | 200.307 | 56.3104 | 0.777 | 2 | 1 | 29 | 46.33 |
CC1C=CCOC1(CN)S(N)(=O)=O | CC1C=CCOC1(CN)S(N)(=O)=O | true | CCC1(C(C)(C)C)CCCCC1C | C1=CCOCC1 | 206.267 | 49.1486 | -0.8476 | 4 | 2 | 27 | 95.41 |
CC1NC2=C(SN=C2)C(=C)CC1=O | C=C1CC(=O)C(C)Nc2cnsc21 | false | CC1CC(C)C2CCCC2CC1C | C=C1CC(=O)CNc2cnsc21 | 194.259 | 53.8567 | 1.9295 | 4 | 1 | 23 | 41.99 |
OC1(C=CCC1C1=CSC=C1)C#C | C#CC1(O)C=CCC1c1ccsc1 | false | CCC1(C)CCCC1C1CCCC1 | C1=CCC(c2ccsc2)C1 | 190.267 | 54.5998 | 2.1559 | 2 | 1 | 23 | 20.23 |
O=S1(=O)CCC=CC1C1=NC=CO1 | O=S1(=O)CCC=CC1c1ncco1 | false | CC1(C)CCCCC1C1CCCC1 | O=S1(=O)CCC=CC1c1ncco1 | 199.231 | 46.7878 | 1.0904 | 4 | 0 | 22 | 60.17 |
CN(C)C1=NC2=C(C=NS2)C1C=O | CN(C)C1=Nc2sncc2C1C=O | false | CCC1C(C(C)C)CC2CCCC21 | C1=Nc2sncc2C1 | 195.247 | 51.701 | 1.0308 | 5 | 0 | 22 | 45.56 |
O=C1NSN=C1CC1C2ON=CC12 | O=c1[nH]snc1CC1C2C=NOC21 | false | CC1CCCC1CC1C2CCCC21 | O=c1[nH]snc1CC1C2C=NOC21 | 197.219 | 46.7837 | 0.0045 | 5 | 1 | 20 | 67.34 |
ON(CC#N)C1=NCCNS1(=O)=O | N#CCN(O)C1=NCCNS1(=O)=O | false | CCCC(C)C1CCCCC1(C)C | O=S1(=O)C=NCCN1 | 204.211 | 43.33 | -1.50982 | 6 | 2 | 21 | 105.79 |
NS(=O)(=O)C1(CC#N)CCC1C=C | C=CC1CCC1(CC#N)S(N)(=O)=O | false | CCCC1(C(C)(C)C)CCC1CC | C1CCC1 | 200.263 | 48.9892 | 0.52338 | 3 | 1 | 25 | 83.95 |
CCC1=NN=C(S1)C1CC1(C)C#N | CCc1nnc(C2CC2(C)C#N)s1 | false | CCC1CCC(C2CC2(C)CC)C1 | c1nnc(C2CC2)s1 | 193.275 | 50.365 | 2.11768 | 4 | 0 | 24 | 49.57 |
CN=C1N(C)SC(CC#C)=C1CN | C#CCc1sn(C)c(=NC)c1CN | false | CCCC1CC(C)C(CC)C1CC | N=c1ccs[nH]1 | 195.291 | 55.2054 | 0.2515 | 4 | 1 | 26 | 43.31 |
NN=C1ON2C(=N)SC=C2C1C#C | C#CC1C(=NN)On2c1csc2=N | false | CCC1CC2C(C)CCC2C1CC | N=C1Cc2csc(=N)n2O1 | 194.219 | 47.9401 | -0.53973 | 6 | 2 | 19 | 76.39 |
NC(=S)N1C2CC(O)C(O)C12CO | NC(=S)N1C2CC(O)C(O)C21CO | false | CCC12C(C)C(C)CC1C2C(C)C | C1CC2NC2C1 | 204.251 | 48.8598 | -2.2292 | 4 | 4 | 25 | 89.72 |
CC=C(C)N(N)C(=S)N(N)CCO | CC=C(C)N(N)C(=S)N(N)CCO | true | CCCC(C)C(C)C(C)C(C)CC | 204.299 | 56.0346 | -0.4613 | 4 | 3 | 29 | 78.75 | |
CC(C)(O)C=C(CO)NS(N)(=O)=O | CC(C)(O)C=C(CO)NS(N)(=O)=O | true | CCC(CC(C)(C)C)CC(C)(C)C | 210.255 | 47.7095 | -1.5734 | 4 | 4 | 27 | 112.65 | |
O=S1(=O)C2NCC3C2C2C=CC1N32 | O=S1(=O)C2NCC3C2C2C=CC1N23 | false | CC1(C)C2CCC3C2C2CCC1C32 | O=S1(=O)C2NCC3C2C2C=CC1N23 | 198.247 | 46.5435 | -1.091 | 4 | 1 | 23 | 49.41 |
CN1C=C(Cl)C(CC(O)C(N)=N)=C1 | Cn1cc(Cl)c(CC(O)C(=N)N)c1 | false | CC1CC(C)C(CC(C)C(C)C)C1 | c1cc[nH]c1 | 201.657 | 52.0479 | 0.51787 | 3 | 3 | 25 | 75.03 |
CC=C(C)CC1COC2=C1C=NS2 | CC=C(C)CC1COc2sncc21 | false | CCC(C)CC1CCC2CCCC21 | c1nsc2c1CCO2 | 195.287 | 54.398 | 2.9754 | 3 | 0 | 26 | 22.12 |
CNN=C1NC(CCO)=C(S1)C#N | CNN=c1[nH]c(CCO)c(C#N)s1 | false | CCCC1CC(CC)C(CCC)C1 | N=c1[nH]ccs1 | 198.251 | 48.7972 | -0.48222 | 5 | 3 | 23 | 84.2 |
NCC1C=CC(N)C11CS(=O)(=O)N1 | NCC1C=CC(N)C12CS(=O)(=O)N2 | false | CCC1CCC(C)C12CC(C)(C)C2 | O=S1(=O)CC2(CC=CC2)N1 | 203.267 | 49.3133 | -1.8698 | 4 | 3 | 26 | 98.21 |
NC(=N)OCOC=CCS(N)(=O)=O | N=C(N)OCOC=CCS(N)(=O)=O | false | CC(C)CCCCCCC(C)(C)C | 209.227 | 46.0653 | -1.32723 | 5 | 3 | 24 | 128.49 | |
NC1C2(C#C)C3OC3CN2S1(=O)=O | C#CC12C3OC3CN1S(=O)(=O)C2N | false | CCC12C3CC3CC1C(C)(C)C2C | O=S1(=O)CC2C3OC3CN21 | 200.219 | 43.8262 | -1.9304 | 4 | 1 | 21 | 75.93 |
C1NC2=C(C=CS2)C11CCC=CO1 | C1=COC2(CC1)CNc1sccc12 | false | C1CCC2(CC1)CCC1CCCC12 | C1=COC2(CC1)CNc1sccc12 | 193.271 | 53.9457 | 2.693 | 3 | 1 | 24 | 21.26 |
CCC1CC2=C(CCNC2)S1(=O)=O | CCC1CC2=C(CCNC2)S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)CCC2=C1CCNC2 | 201.291 | 52.1285 | 0.8309 | 3 | 1 | 28 | 46.17 |
CC(=NN=CC1CN1)C1=CC=CS1 | CC(=NN=CC1CN1)c1cccs1 | false | CC(CCCC1CC1)C1CCCC1 | C(=NN=CC1CN1)c1cccs1 | 193.275 | 56.8127 | 1.5147 | 4 | 1 | 24 | 46.66 |
CC(CN)C1=C(Cl)C=C2C(N)CN12 | CC(CN)c1c(Cl)cc2n1CC2N | false | CCC(C)C1C(C)CC2C(C)CC21 | c1cc2n(c1)CC2 | 199.685 | 53.8398 | 1.2171 | 3 | 2 | 27 | 56.97 |
CC1=CSC2=NC=C(CCN12)C=O | CC1=CSC2=NC=C(C=O)CCN12 | false | CCC1CCC2CCC(C)C2CC1 | C1=CN=C2SC=CN2CC1 | 194.259 | 54.253 | 1.739 | 4 | 0 | 23 | 32.67 |
CC1=CN(N=C1)C1=C(C)SC(N)=N1 | Cc1cnn(-c2nc(N)sc2C)c1 | false | CC1CCC(C2CC(C)CC2C)C1 | c1cnn(-c2cscn2)c1 | 194.263 | 53.1224 | 1.52784 | 5 | 1 | 23 | 56.73 |
CS(=O)(=O)OC1CCC2NCC=C12 | CS(=O)(=O)OC1CCC2NCC=C21 | false | CC(C)(C)CC1CCC2CCCC21 | C1=C2CCCC2NC1 | 203.263 | 48.8245 | 0.0232 | 4 | 1 | 26 | 55.4 |
O=S1(=O)CC23CCC2CC=C3C=C1 | O=S1(=O)C=CC2=CCC3CCC23C1 | false | CC1(C)CCC2CCC3CCC23C1 | O=S1(=O)C=CC2=CCC3CCC23C1 | 196.271 | 50.7838 | 1.655 | 2 | 0 | 25 | 34.14 |
NC(=S)N1CC=C(CC=C)C(O)C1 | C=CCC1=CCN(C(N)=S)CC1O | false | CCCC1CCC(C(C)C)CC1C | C1=CCNCC1 | 198.291 | 57.2622 | 0.409 | 2 | 2 | 27 | 49.49 |
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