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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC(=S)N1CC(C)(O)C(C)=C1 | CCNC(=S)N1C=C(C)C(C)(O)C1 | false | CCCC(C)C1CC(C)C(C)(C)C1 | C1=CNCC1 | 200.307 | 57.3615 | 0.8512 | 2 | 2 | 29 | 35.5 |
CCC(OCC1=C(N)N=NS1)C=O | CCC(C=O)OCc1snnc1N | false | CCC(CC)CCC1CCCC1C | c1csnn1 | 201.251 | 49.2534 | 0.6144 | 6 | 1 | 24 | 78.1 |
CC1=C(CCNC2=C1SC=N2)C=O | CC1=C(C=O)CCNc2ncsc21 | false | CCC1CCCC2CCCC2C1C | C1=Cc2scnc2NCC1 | 194.259 | 53.8787 | 1.9311 | 4 | 1 | 23 | 41.99 |
OS(=O)(=O)C#CCC(NN=C)C#C | C#CC(CC#CS(=O)(=O)O)NN=C | false | CCCC(CC)CCCC(C)(C)C | 200.219 | 49.2473 | -0.5678 | 4 | 2 | 21 | 78.76 | |
CC1(CC1)N(C=N)C1=CSC=C1Cl | CC1(N(C=N)c2cscc2Cl)CC1 | false | CCC(C1CCCC1C)C1(C)CC1 | c1cc(NC2CC2)cs1 | 214.721 | 58.2307 | 3.36747 | 2 | 1 | 24 | 27.09 |
OC1CNS(=O)(=O)ON(C=N)C1=C | C=C1C(O)CNS(=O)(=O)ON1C=N | false | CCC1CC(C)(C)CCC(C)C1C | C=C1CCNS(=O)(=O)ON1 | 207.211 | 43.777 | -1.45033 | 5 | 3 | 22 | 102.72 |
CN1SC(=O)N=C1C(O)(C=C)C#N | C=CC(O)(C#N)c1nc(=O)sn1C | false | CCC(C)(CC)C1CC(C)CC1C | O=c1nc[nH]s1 | 197.219 | 47.0618 | -0.26102 | 6 | 1 | 20 | 78.91 |
CCC1OCC11N2CC(C2)S1(=O)=O | CCC1OCC12N1CC(C1)S2(=O)=O | false | CCC1CCC12C1CC(C1)C2(C)C | O=S1(=O)C2CN(C2)C12COC2 | 203.263 | 47.0428 | -0.3959 | 4 | 0 | 26 | 46.61 |
CN1CC(N)(C1)C1=CC(Cl)=C(O)O1 | CN1CC(N)(c2cc(Cl)c(O)o2)C1 | false | CC1CC(C)(C2CC(C)C(C)C2)C1 | c1coc(C2CNC2)c1 | 202.641 | 48.7452 | 0.738 | 4 | 2 | 24 | 62.63 |
CC(=C)C(O)S(=O)(=O)C1CC(=O)O1 | C=C(C)C(O)S(=O)(=O)C1CC(=O)O1 | false | CC1CC(C(C)(C)C(C)C(C)C)C1 | O=C1CCO1 | 206.219 | 44.2376 | -0.4313 | 5 | 1 | 23 | 80.67 |
CN1SC(=O)C(=C1)C(=O)C(=C)C#C | C#CC(=C)C(=O)c1cn(C)sc1=O | false | CCC(C)C(C)C1CC(C)CC1C | O=c1cc[nH]s1 | 193.227 | 51.8635 | 0.8189 | 4 | 0 | 20 | 39.07 |
O=C1NSN2CCN3CC(C3)N=C12 | O=C1NSN2CCN3CC(C3)N=C12 | true | CC1CCC2CCC3CC(C3)CC12 | O=C1NSN2CCN3CC(C3)N=C12 | 198.251 | 50.1027 | -0.9223 | 5 | 1 | 23 | 47.94 |
OC1=C2CC=CCC#CCC2=CS1 | Oc1scc2c1CC=CCC#CC2 | false | CC1CCC2CCCCCCCC12 | C1#CCc2cscc2CC=CC1 | 190.267 | 54.9248 | 2.502 | 2 | 1 | 23 | 20.23 |
CC1(CCC=C1C1CN1)S(N)(=O)=O | CC1(S(N)(=O)=O)CCC=C1C1CN1 | false | CC(C)(C)C1(C)CCCC1C1CC1 | C1=C(C2CN2)CCC1 | 202.279 | 50.6199 | -0.2744 | 3 | 2 | 27 | 82.1 |
C=CC=C1NC(=O)S(=O)(=O)C11CO1 | C=CC=C1NC(=O)S(=O)(=O)C12CO2 | false | CCCC1CC(C)C(C)(C)C12CC2 | C=C1NC(=O)S(=O)(=O)C12CO2 | 201.203 | 44.4145 | -0.0792 | 4 | 1 | 20 | 75.77 |
CC1C2COC(C1(C)O2)S(N)(=O)=O | CC1C2COC(S(N)(=O)=O)C1(C)O2 | false | CC1C2CCC(C(C)(C)C)C1(C)C2 | C1OCC2CC1O2 | 207.251 | 45.2892 | -0.5752 | 4 | 1 | 26 | 78.62 |
CC1CCC2=NSC(N(O)C=O)=C12 | CC1CCc2nsc(N(O)C=O)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1snc2c1CCC2 | 198.247 | 49.1795 | 1.5448 | 4 | 1 | 23 | 53.43 |
C1C2CC(C=NOC12)C1=NSC=N1 | C1=NOC2CC2CC1c1ncsn1 | false | C1CCC(C2CCCC3CC3C2)C1 | C1=NOC2CC2CC1c1ncsn1 | 195.247 | 48.739 | 1.4163 | 5 | 0 | 22 | 47.37 |
CC1=CN=C(OCCN)C(C)=C1Cl | Cc1cnc(OCCN)c(C)c1Cl | false | CCCCC1CCC(C)C(C)C1C | c1ccncc1 | 200.669 | 53.2704 | 1.68934 | 3 | 1 | 26 | 48.14 |
CNCC(C(C)=O)S(=O)(=O)COC | CNCC(C(C)=O)S(=O)(=O)COC | true | CCCC(C(C)C)C(C)(C)CCC | 209.267 | 49.1915 | -0.8179 | 5 | 1 | 28 | 72.47 | |
CCC1CC(C)=NN1C(=S)NNC | CCC1CC(C)=NN1C(=S)NNC | true | CCCC(C)C1CC(C)CC1CC | C1=NNCC1 | 200.311 | 58.4374 | 0.8555 | 3 | 2 | 29 | 39.66 |
CC1(CCN)C2CC(=N)NC(=S)N12 | CC1(CCN)C2CC(=N)NC(=S)N21 | false | CCCC1(C)C2CC(C)CC(C)C21 | N=C1CC2CN2C(=S)N1 | 198.295 | 55.7808 | 0.03357 | 3 | 3 | 27 | 64.91 |
OCC1CN=C2C=C(Cl)C=CN=C12 | OCC1CN=C2C=C(Cl)C=CN=C21 | false | CCC1CCC2CC(C)CCCC12 | C1=CN=C2CCN=C2C=C1 | 196.637 | 53.3888 | 1.1405 | 3 | 1 | 22 | 44.95 |
O=CN(C=O)C1=C2SC=CC2=NO1 | O=CN(C=O)c1onc2ccsc12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2nocc2s1 | 196.187 | 46.493 | 1.0085 | 5 | 0 | 17 | 63.41 |
CS(=O)(=O)N(O)CC1=C(N)NC=C1 | CS(=O)(=O)N(O)Cc1cc[nH]c1N | false | CC1CCCC1CC(C)C(C)(C)C | c1cc[nH]c1 | 205.239 | 47.3784 | -0.2523 | 4 | 3 | 24 | 99.42 |
CC1C2C3OCC1(O)S(=O)(=O)C23O | CC1C2C3OCC1(O)S(=O)(=O)C32O | false | CC1C2C3CCC1(C)C(C)(C)C32C | O=S1(=O)C2COC3C(C2)C31 | 206.219 | 41.2134 | -1.5433 | 5 | 2 | 23 | 83.83 |
CC1CC(=O)C2(CC12)C1=CSC=C1 | CC1CC(=O)C2(c3ccsc3)CC12 | false | CC1CC(C)C2(C3CCCC3)CC12 | O=C1CCC2CC12c1ccsc1 | 192.283 | 52.892 | 2.6147 | 2 | 0 | 25 | 17.07 |
CC#CC(C)N1N=CNN(C)C1=S | CC#CC(C)N1N=CNN(C)C1=S | true | CCCC(C)C1CCCC(C)C1C | S=C1NN=CNN1 | 196.279 | 56.7397 | 0.3784 | 3 | 1 | 25 | 30.87 |
ON=C1OC2C(=C)C1NNS2(=O)=O | C=C1C2NNS(=O)(=O)C1OC2=NO | false | CCC1CC2C(C)C1CCC2(C)C | C=C1C2NNS(=O)(=O)C1OC2=N | 205.195 | 42.2137 | -1.5072 | 6 | 3 | 20 | 100.02 |
O=S1(=O)NCC2CC1CC=C2C#N | N#CC1=CCC2CC1CNS2(=O)=O | false | CCC1CCC2CC1CCC2(C)C | O=S1(=O)NCC2C=CCC1C2 | 198.247 | 47.1305 | 0.14798 | 3 | 1 | 23 | 69.96 |
CC1CC2(N)C(=C)S(=O)(=O)NC2=C1 | C=C1C2(N)CC(C)C=C2NS1(=O)=O | false | CC1CC2CC(C)(C)C(C)C2(C)C1 | C=C1C2CCC=C2NS1(=O)=O | 200.263 | 49.9779 | 0.0543 | 3 | 2 | 25 | 72.19 |
OC12CC3C1OCC1C(N31)S2(=O)=O | O=S1(=O)C2C3COC4C(CC41O)N32 | false | CC1(C)C2C3CCC4C(CC41C)C32 | O=S1(=O)C2CC3C2OCC2C1N32 | 203.219 | 41.4296 | -1.7152 | 5 | 1 | 22 | 66.61 |
CC(N)C1=C2CCNC(=N)C2=CS1 | CC(N)c1scc2c1CCNC2=N | false | CC(C)C1CCC2C(C)CCCC12 | N=C1NCCc2cscc21 | 195.291 | 55.4568 | 1.23887 | 3 | 3 | 26 | 61.9 |
NN=CC1OS(=O)(=O)C2=C1CNC2 | NN=CC1OS(=O)(=O)C2=C1CNC2 | true | CCCC1CC(C)(C)C2CCCC12 | O=S1(=O)OCC2=C1CNC2 | 203.223 | 46.3679 | -1.4832 | 6 | 2 | 22 | 93.78 |
CC(C1(O)CC1CCN)S(O)(=O)=O | CC(C1(O)CC1CCN)S(=O)(=O)O | false | CCCC1CC1(C)C(C)C(C)(C)C | C1CC1 | 209.267 | 47.7388 | -0.6375 | 4 | 3 | 28 | 100.62 |
NC1CC(O)CC1C1=CSNC1=O | NC1CC(O)CC1c1cs[nH]c1=O | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1[nH]scc1C1CCCC1 | 200.263 | 50.8969 | 0.002 | 4 | 3 | 25 | 79.11 |
CC1CN=C(N1)S(=O)(=O)OCC=O | CC1CN=C(S(=O)(=O)OCC=O)N1 | false | CCCCC(C)(C)C1CCC(C)C1 | C1=NCCN1 | 206.223 | 45.8355 | -1.1206 | 6 | 1 | 23 | 84.83 |
CC(C#N)S(=O)(=O)CC(=C)C(C)=O | C=C(CS(=O)(=O)C(C)C#N)C(C)=O | false | CCC(C)C(C)(C)CC(C)C(C)C | 201.247 | 48.6828 | 0.45848 | 4 | 0 | 24 | 75 | |
NC1(CO)CNCC1C1=NSN=C1 | NC1(CO)CNCC1c1cnsn1 | false | CCC1(C)CCCC1C1CCCC1 | c1nsnc1C1CCNC1 | 200.267 | 49.5239 | -1.0853 | 6 | 3 | 25 | 84.06 |
CNC1=C(N)C(C)=C(OCCN)S1 | CNc1sc(OCCN)c(C)c1N | false | CCCCC1CC(CC)C(C)C1C | c1ccsc1 | 201.295 | 57.5645 | 1.01792 | 5 | 3 | 28 | 73.3 |
CCCC1OCC1NS(=O)(=O)CC | CCCC1OCC1NS(=O)(=O)CC | true | CCCC1CCC1CC(C)(C)CC | C1COC1 | 207.295 | 51.0325 | 0.4932 | 3 | 1 | 30 | 55.4 |
NN1C2CC(C3NC(=S)NC23)C1=O | NN1C(=O)C2CC1C1NC(=S)NC21 | false | CC1CC2C3CC(C(C)C3C)C2C1 | O=C1NC2CC1C1NC(=S)NC21 | 198.251 | 49.3738 | -1.6943 | 3 | 3 | 23 | 70.39 |
CNCCC(=C)NS(=O)(=O)C(C)C | C=C(CCNC)NS(=O)(=O)C(C)C | false | CCCCC(C)CC(C)(C)C(C)C | 206.311 | 54.8752 | 0.4374 | 3 | 2 | 31 | 58.2 | |
CC1CC(C1)C=CCC1=CSC=N1 | CC1CC(C=CCc2cscn2)C1 | false | CC1CC(CCCC2CCCC2)C1 | C(=CC1CCC1)Cc1cscn1 | 193.315 | 56.846 | 3.2879 | 2 | 0 | 28 | 12.89 |
CN1CC2NN(CC12C#N)C(N)=S | CN1CC2NN(C(N)=S)CC21C#N | false | CCC12CC(C(C)C)CC1CC2C | C1NNC2CNC12 | 197.267 | 51.3891 | -1.37342 | 4 | 2 | 24 | 68.32 |
NC(=S)N1CCC2CN2C(C=C)=N1 | C=CC1=NN(C(N)=S)CCC2CN12 | false | CCC1CC(C(C)C)CCC2CC12 | C1=NNCCC2CN12 | 196.279 | 56.2344 | 0.1194 | 3 | 1 | 25 | 44.63 |
CC=C1CC2=C(NS1(=O)=O)OC=C2 | CC=C1Cc2ccoc2NS1(=O)=O | false | CCC1CC2CCCC2CC1(C)C | C=C1Cc2ccoc2NS1(=O)=O | 199.231 | 48.7115 | 1.4812 | 3 | 1 | 22 | 59.31 |
CN1SN2C3C(N=C2C1=N)C3C#C | C#CC1C2N=C3C(=N)N(C)SN3C12 | false | CCC1C2CC3C(C)C(C)CC3C12 | N=C1NSN2C1=NC1CC12 | 192.247 | 52.2537 | 0.18657 | 4 | 1 | 21 | 42.69 |
NC(=S)NC(=C)C=NN1CC=CC1 | C=C(C=NN1CC=CC1)NC(N)=S | false | CC(C)CC(C)CCC1CCCC1 | C1=CCNC1 | 196.279 | 58.2661 | 0.1909 | 3 | 2 | 25 | 53.65 |
CCC12CNCCC(N1C)S2(=O)=O | CCC12CNCCC(N1C)S2(=O)=O | true | CCC12CCCCC(C1C)C2(C)C | O=S1(=O)C2CCNCC1N2 | 204.295 | 50.9795 | -0.2277 | 4 | 1 | 29 | 49.41 |
CCN(N=C)C1(C)COS(=O)(=O)C1 | C=NN(CC)C1(C)COS(=O)(=O)C1 | false | CCC(CC)C1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 206.267 | 50.0728 | 0.0426 | 5 | 0 | 27 | 58.97 |
CC1C2OC(C=O)=CNC2S1(=O)=O | CC1C2OC(C=O)=CNC2S1(=O)=O | true | CCC1CCC2C(C1)C(C)C2(C)C | O=S1(=O)CC2OC=CNC21 | 203.219 | 44.3255 | -0.8419 | 5 | 1 | 22 | 72.47 |
CC1C(C)=CC2=C1NC(=S)N(C)C2 | CC1=CC2=C(NC(=S)N(C)C2)C1C | false | CC1CC2CC(C)C(C)C2CC1C | S=C1NCC2=C(CC=C2)N1 | 194.303 | 58.3107 | 1.6564 | 1 | 1 | 27 | 15.27 |
CC1NC(=S)N(O)C2C(N)C2C1C | CC1NC(=S)N(O)C2C(N)C2C1C | true | CC1CC(C)C(C)C2C(C)C2C1C | S=C1NCCC2CC2N1 | 201.295 | 53.2386 | -0.084 | 3 | 3 | 28 | 61.52 |
CC1CNC(C=O)C(C)N1C(N)=S | CC1CNC(C=O)C(C)N1C(N)=S | true | CCC1CCC(C)C(C(C)C)C1C | C1CNCCN1 | 201.295 | 55.4031 | -0.5203 | 3 | 2 | 28 | 58.36 |
NS(=O)(=O)C12CCC1OCC21CC1 | NS(=O)(=O)C12CCC1OCC21CC1 | true | CC(C)(C)C12CCC1CCC21CC1 | C1CC2C1OCC21CC1 | 203.263 | 46.4792 | -0.0135 | 3 | 1 | 26 | 69.39 |
ONS(=O)(=O)C=CC(NC=O)C#C | C#CC(C=CS(=O)(=O)NO)NC=O | false | CCCC(CC)CCC(C)(C)CC | 204.207 | 44.8027 | -1.4435 | 4 | 3 | 21 | 95.5 | |
O=C1NCC2C3C12CONS3(=O)=O | O=C1NCC2C3C12CONS3(=O)=O | true | CC1CCC2C3C(C)(C)CCCC123 | O=C1NCC2C3C12CONS3(=O)=O | 204.207 | 40.7282 | -2.0344 | 4 | 2 | 21 | 84.5 |
COC(C)C1=C(SC(=O)N1)C=NO | COC(C)c1[nH]c(=O)sc1C=NO | false | CCCC1CC(C)CC1C(C)CC | O=c1[nH]ccs1 | 202.235 | 49.7442 | 0.9519 | 5 | 2 | 23 | 74.68 |
OC=CC1=C(SC(=C1)C1CO1)C#N | N#Cc1sc(C2CO2)cc1C=CO | false | CCCC1CC(C2CC2)CC1CC | c1csc(C2CO2)c1 | 193.227 | 49.3898 | 2.21978 | 4 | 1 | 20 | 56.55 |
CC1ON(C2CN(C)C12C)C(N)=S | CC1ON(C(N)=S)C2CN(C)C12C | false | CC(C)C1CC(C)C2(C)C(C)CC12 | C1ONC2CNC12 | 201.295 | 53.9944 | -0.0616 | 3 | 1 | 28 | 41.73 |
NCC(CN)N(N=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(N=C)C(CN)CN | false | CCC(CC)C(CC)C(C)(C)CC | 204.255 | 51.0376 | -1.8895 | 5 | 2 | 25 | 101.78 | |
O=C1C2CC1(CO2)S(=O)(=O)CC#N | N#CCS(=O)(=O)C12COC(C1)C2=O | false | CCCC(C)(C)C12CCC(C1)C2C | O=C1C2COC1C2 | 201.203 | 41.4948 | -0.96482 | 5 | 0 | 20 | 84.23 |
CC(OC(=C)S(=O)(=O)CO)C(C)=O | C=C(OC(C)C(C)=O)S(=O)(=O)CO | false | CCC(C)(C)C(C)CC(C)C(C)C | 208.235 | 46.3736 | -0.1837 | 5 | 1 | 25 | 80.67 | |
NN=CCCC1=NC2=C(OC=N2)S1 | NN=CCCc1nc2ncoc2s1 | false | CCCCCC1CC2CCCC2C1 | c1nc2ncsc2o1 | 196.235 | 50.6814 | 1.1614 | 6 | 1 | 21 | 77.3 |
CC(O)(C=O)S(=O)(=O)CCC1CC1 | CC(O)(C=O)S(=O)(=O)CCC1CC1 | true | CCC(C)(C)C(C)(C)CCC1CC1 | C1CC1 | 206.263 | 47.8156 | 0.1087 | 4 | 1 | 27 | 71.44 |
CS(=O)(=O)C12C=COC1CN2C=N | CS(=O)(=O)C12C=COC1CN2C=N | true | CCC1CC2CCCC12C(C)(C)C | C1=CC2NCC2O1 | 202.235 | 47.0775 | -0.43753 | 4 | 1 | 23 | 70.46 |
CC1=CC(=CO1)C(=C)S(=O)(=O)C=O | C=C(c1coc(C)c1)S(=O)(=O)C=O | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1ccoc1 | 200.215 | 48.1493 | 1.16372 | 4 | 0 | 21 | 64.35 |
CC1=C(C=C)C2=C(NC=C2CN)S1 | C=Cc1c(C)sc2[nH]cc(CN)c12 | false | CCC1CCC2CC(C)C(CC)C12 | c1cc2ccsc2[nH]1 | 192.287 | 58.8951 | 2.63952 | 2 | 2 | 25 | 41.81 |
CCC1(C)COC2=C(N1)SC=C2N | CCC1(C)COc2c(N)csc2N1 | false | CCC1(C)CCC2C(C)CCC2C1 | c1cc2c(s1)NCCO2 | 198.291 | 56.5451 | 2.3033 | 4 | 2 | 27 | 47.28 |
NC(=O)C1=NSC(CCC2CN2)=C1 | NC(=O)c1cc(CCC2CN2)sn1 | false | CC(C)C1CCC(CCC2CC2)C1 | c1cc(CCC2CN2)sn1 | 197.263 | 50.7436 | 0.1464 | 4 | 2 | 24 | 77.92 |
OC1=CC=CN1C1=C(SN=N1)C#C | C#Cc1snnc1-n1cccc1O | false | CCC1CCCC1C1CCCC1C | c1ccn(-c2csnn2)c1 | 191.215 | 48.8358 | 1.0157 | 5 | 1 | 18 | 50.94 |
OC1CC2C3C(C1)N2C1=C3SN=N1 | OC1CC2C3c4snnc4N2C3C1 | false | CC1CC2C3C4CCCC4C2C3C1 | C1CC2C3c4snnc4N2C3C1 | 195.247 | 47.9458 | 0.3472 | 5 | 1 | 22 | 49.25 |
CC1CC(O)C(NC(=S)N1)C(N)=O | CC1CC(O)C(C(N)=O)NC(=S)N1 | false | CC1CC(C)CC(C(C)C)C(C)C1 | S=C1NCCCCN1 | 203.267 | 51.9376 | -1.5425 | 3 | 4 | 26 | 87.38 |
NN=C(C1CO1)C1=C(SC=C1)C#C | C#Cc1sccc1C(=NN)C1CO1 | false | CCC1CCCC1C(CC)C1CC1 | N=C(c1ccsc1)C1CO1 | 192.243 | 52.7184 | 0.791 | 4 | 1 | 21 | 50.91 |
CC1C=CC2=C(N=CS2)N=C1NN | CC1C=Cc2scnc2N=C1NN | false | CCC1CC2CCCC2CCC1C | C1=Cc2scnc2N=CC1 | 194.263 | 54.7301 | 1.2993 | 5 | 2 | 23 | 63.3 |
OC12CC(C1)C(CCS(O)(=O)=O)C2 | O=S(=O)(O)CCC1CC2(O)CC1C2 | false | CC(C)(C)CCC1CC2(C)CC1C2 | C1CC2CC1C2 | 206.263 | 46.8134 | 0.4253 | 3 | 2 | 27 | 74.6 |
CC1=NCCCC2=C(Cl)C(Cl)=CN12 | CC1=NCCCc2c(Cl)c(Cl)cn21 | false | CC1CC2C(C)CCCCC2C1C | C1=NCCCc2cccn21 | 217.099 | 56.147 | 3.0076 | 2 | 0 | 23 | 17.29 |
CONC(=S)N(CC=CC)C=NO | CC=CCN(C=NO)C(=S)NOC | false | CCCCC(CCC)C(C)CCC | 203.267 | 54.5412 | 0.7179 | 4 | 2 | 26 | 57.09 | |
CCC1=CN=C(C(Cl)=C1Cl)[N+]([O-])=O | CCc1cnc([N+](=O)[O-])c(Cl)c1Cl | false | CCC1CCC(C(C)C)C(C)C1C | c1ccncc1 | 221.043 | 50.2894 | 2.859 | 3 | 0 | 19 | 56.03 |
CC1(O)CNCC2NC2CS1(=O)=O | CC1(O)CNCC2NC2CS1(=O)=O | true | CC1(C)CCCC2CC2CC1(C)C | O=S1(=O)CCNCC2NC2C1 | 206.267 | 47.992 | -1.9467 | 5 | 3 | 27 | 88.34 |
OCC1CNC(=S)N2CC2(C1)C=O | O=CC12CC(CO)CNC(=S)N1C2 | false | CCC1CCC(C)C2CC2(CC)C1 | S=C1NCCCC2CN12 | 200.263 | 51.2945 | -0.8736 | 3 | 2 | 25 | 52.34 |
C=C1CNCCS(=O)(=O)CC1C=O | C=C1CNCCS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CCCCC1C | C=C1CCS(=O)(=O)CCNC1 | 203.263 | 50.2175 | -0.6243 | 4 | 1 | 26 | 63.24 |
O=CCC=CN(C=O)C(=S)NC=O | O=CCC=CN(C=O)C(=S)NC=O | true | CCCCCC(CC)C(C)CCC | 200.219 | 49.5217 | -0.4216 | 4 | 1 | 21 | 66.48 | |
CC1=C(SN(O)C1=N)C(=C)C1CO1 | C=C(c1sn(O)c(=N)c1C)C1CO1 | false | CC1CC(C(C)C2CC2)C(C)C1C | C=C(c1cc(=N)[nH]s1)C1CO1 | 198.247 | 48.8592 | 0.98679 | 5 | 2 | 23 | 61.54 |
CS(=O)(=O)CON=C1C=CCN1O | CS(=O)(=O)CON=C1C=CCN1O | true | CC1CCCC1CCCC(C)(C)C | N=C1C=CCN1 | 206.223 | 45.8633 | -0.4204 | 5 | 1 | 23 | 79.2 |
CN1C2CC(C)(C(=O)CC2)S1(=O)=O | CN1C2CCC(=O)C(C)(C2)S1(=O)=O | false | CC1C2CCC(C)C(C)(C2)C1(C)C | O=C1CCC2CC1S(=O)(=O)N2 | 203.263 | 47.7338 | 0.1419 | 3 | 0 | 26 | 54.45 |
C(CC1=NOC=C1)OC1=CSN=N1 | c1cc(CCOc2csnn2)no1 | false | C1CCC(CCCC2CCCC2)C1 | c1cc(CCOc2csnn2)no1 | 197.219 | 45.611 | 1.1476 | 6 | 0 | 20 | 61.04 |
CC1NC(C1C(C)(C)O)S(C)(=O)=O | CC1NC(S(C)(=O)=O)C1C(C)(C)O | false | CC1CC(C(C)(C)C)C1C(C)(C)C | C1CNC1 | 207.295 | 51.0173 | -0.2641 | 4 | 2 | 30 | 66.4 |
COCC1CC1C1=CNC(C)=C1Cl | COCC1CC1c1c[nH]c(C)c1Cl | false | CCCC1CC1C1CCC(C)C1C | c1cc(C2CC2)c[nH]1 | 199.681 | 53.2637 | 2.72642 | 1 | 1 | 27 | 25.02 |
CC1NCCCC1C1=CSC=C1O | CC1NCCCC1c1cscc1O | false | CC1CCCCC1C1CCCC1C | c1cc(C2CCCNC2)cs1 | 197.303 | 55.4235 | 2.3092 | 3 | 2 | 28 | 32.26 |
NCC1=C2NCC(C=C)N2SC1=O | C=CC1CNc2c(CN)c(=O)sn21 | false | CCC1CCC2C(CC)C(C)CC12 | O=c1cc2n(s1)CCN2 | 197.263 | 54.1941 | 0.5211 | 5 | 2 | 24 | 60.05 |
ClC1=COC(=O)C=C1C1=NNC=C1 | O=c1cc(-c2cc[nH]n2)c(Cl)co1 | false | CC1CCC(C)C(C2CCCC2)C1 | O=c1cc(-c2cc[nH]n2)cco1 | 196.593 | 47.5697 | 1.6833 | 3 | 1 | 18 | 58.89 |
CC1=C(SC=N1)N1C=NCC1(C)C | Cc1ncsc1N1C=NCC1(C)C | false | CC1CCCC1C1CCCC1(C)C | C1=NCCN1c1cncs1 | 195.291 | 56.768 | 2.07842 | 4 | 0 | 26 | 28.49 |
C=CC1CNN=C1C1=COC(=O)S1 | C=CC1CNN=C1c1coc(=O)s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1occ(C2=NNCC2)s1 | 196.231 | 51.0817 | 0.8108 | 5 | 1 | 21 | 54.6 |
O=S1(=O)C=NC2=C1C=NNC1CC21 | O=S1(=O)C=NC2=C1C=NNC1CC21 | true | CC1(C)CCC2C3CC3CCCC21 | O=S1(=O)C=NC2=C1C=NNC1CC21 | 197.219 | 47.9605 | -0.3678 | 5 | 1 | 20 | 70.89 |
O=C1NS(=O)(=O)C2C=CCCNN12 | O=C1NS(=O)(=O)C2C=CCCNN12 | true | CC1CC(C)(C)C2CCCCCC12 | O=C1NS(=O)(=O)C2C=CCCNN12 | 203.223 | 44.8382 | -0.868 | 4 | 2 | 22 | 78.51 |
CN(C=O)C1=CC(N)=C(CCN)S1 | CN(C=O)c1cc(N)c(CCN)s1 | false | CCCC1CC(C(C)CC)CC1C | c1ccsc1 | 199.279 | 55.9568 | 0.4241 | 4 | 2 | 26 | 72.35 |
ClC1=CN(C=O)C=C1C1=NOCO1 | O=Cn1cc(Cl)c(C2=NOCO2)c1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1cc(C2=NOCO2)c[nH]1 | 200.581 | 45.1645 | 0.8457 | 5 | 0 | 18 | 52.82 |
OCC12C=CC3C1N3C1=CSN=C21 | OCC12C=CC3C1N3c1csnc12 | false | CCC12CCC3C(C4CCCC41)C32 | C1=CC2C3C1c1nscc1N23 | 192.243 | 50.0728 | 0.5138 | 4 | 1 | 21 | 36.13 |
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