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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C2CC3(N)C(C#C)C3C2=NS1 | C#CC1C2c3nsc(C)c3CC12N | false | CCC1C2C3CCC(C)C3CC12C | c1snc2c1CC1CC21 | 190.271 | 52.5374 | 1.05172 | 3 | 1 | 23 | 38.91 |
O=CC1CCC=COC2=C1N=NS2 | O=CC1CCC=COc2snnc21 | false | CCC1CCCCCC2CCCC12 | C1=COc2snnc2CCC1 | 196.231 | 47.716 | 1.5069 | 5 | 0 | 21 | 52.08 |
N=CNCS(=O)(=O)C12CC(C1)OC2 | N=CNCS(=O)(=O)C12COC(C1)C2 | false | CCCCC(C)(C)C12CCC(C1)C2 | C1OC2CC1C2 | 204.251 | 47.4112 | -0.51323 | 4 | 2 | 25 | 79.25 |
OC1C2COCCC2C2=C1SN=C2 | OC1c2sncc2C2CCOCC12 | false | CC1C2CCCCC2C2CCCC12 | c1nsc2c1C1CCOCC1C2 | 197.259 | 48.7408 | 1.3102 | 4 | 1 | 24 | 42.35 |
CC1OC2=C3C(CNN=C3O1)=NS2 | CC1OC2=NNCc3nsc(c32)O1 | false | CC1CC2CCCC3CCC(C1)C32 | C1OC2=NNCc3nsc(c32)O1 | 197.219 | 46.6657 | 0.6629 | 6 | 1 | 20 | 55.74 |
CNC(C)C1(CO)CN(O)S1(=O)=O | CNC(C)C1(CO)CN(O)S1(=O)=O | true | CCC(C)C1(CC)CC(C)C1(C)C | O=S1(=O)CCN1 | 210.255 | 45.7508 | -1.64 | 5 | 3 | 27 | 89.87 |
CN=CN1NS(=O)(=O)CCC1C=C | C=CC1CCS(=O)(=O)NN1C=NC | false | CCCC1CC(C)(C)CCC1CC | O=S1(=O)CCCNN1 | 203.267 | 51.7795 | -0.2608 | 3 | 1 | 26 | 61.77 |
COC1=NC2=C(O1)SC=C2C(C)C | COc1nc2c(C(C)C)csc2o1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1nc2ccsc2o1 | 197.259 | 52.527 | 3.0213 | 4 | 0 | 24 | 35.26 |
CC1=CSC(C(C=C)=CNN)=C1Cl | C=CC(=CNN)c1scc(C)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1ccsc1 | 214.721 | 59.5631 | 2.70012 | 3 | 2 | 24 | 38.05 |
CCCN1C(=O)SN=C1C1(C)CC1 | CCCn1c(C2(C)CC2)nsc1=O | false | CCCC1C(C)CCC1C1(C)CC1 | O=c1[nH]c(C2CC2)ns1 | 198.291 | 53.251 | 1.7663 | 4 | 0 | 27 | 34.89 |
CCC#CC(OS(N)(=O)=O)C(N)=N | CCC#CC(OS(N)(=O)=O)C(=N)N | false | CCCCC(CC(C)(C)C)C(C)C | 205.239 | 47.9613 | -1.07553 | 4 | 3 | 24 | 119.26 | |
CC=C1N(C)C=NC2=C(C)SN=C12 | CC=C1c2nsc(C)c2N=CN1C | false | CCC1C(C)CCC2C(C)CCC12 | C=C1NC=Nc2csnc21 | 193.275 | 56.417 | 2.41752 | 4 | 0 | 24 | 28.49 |
O=S1(=O)NN=CC2C3CC2C(C3)O1 | O=S1(=O)NN=CC2C3CC(O1)C2C3 | false | CC1(C)CCCC2C3CC(C1)C2C3 | O=S1(=O)NN=CC2C3CC(O1)C2C3 | 202.235 | 45.1245 | -0.1386 | 4 | 1 | 23 | 67.76 |
CCCC1NC(=S)NC2C(N)C12N | CCCC1NC(=S)NC2C(N)C12N | true | CCCC1CC(C)CC2C(C)C12C | S=C1NCC2CC2N1 | 200.311 | 56.2472 | -0.9602 | 3 | 4 | 29 | 76.1 |
C=C1C2C(NC2C2=C1SN=N2)C=O | C=C1c2snnc2C2NC(C=O)C12 | false | CCC1CC2C3CCCC3C(C)C12 | C=C1c2snnc2C2NCC12 | 193.231 | 48.1617 | 0.3929 | 5 | 1 | 20 | 54.88 |
CN1CC1C(=C)C(=O)S(=O)(=O)CO | C=C(C(=O)S(=O)(=O)CO)C1CN1C | false | CCC(C)(C)C(C)C(C)C1CC1C | C1CN1 | 205.235 | 46.5706 | -1.2522 | 5 | 1 | 24 | 74.45 |
COC(C)C1CON=C2SNC=C12 | COC(C)C1CON=C2SNC=C21 | false | CCC(C)C1CCCC2CCCC21 | C1=C2CCON=C2SN1 | 200.263 | 52.1577 | 1.1165 | 5 | 1 | 25 | 42.85 |
C=C1C2OC(C11CON=C1)S2(=O)=O | C=C1C2OC(C13C=NOC3)S2(=O)=O | false | CC1C2CC(C2(C)C)C12CCCC2 | C=C1C2OC(C13C=NOC3)S2(=O)=O | 201.203 | 43.5978 | -0.3442 | 5 | 0 | 20 | 64.96 |
NCC1=COCC=CC2=CC1=CS2 | NCC1=COCC=Cc2cc1cs2 | false | CCC1CCCCCC2CCC1C2 | C1=Cc2cc(cs2)C=COC1 | 193.271 | 56.3364 | 2.0911 | 3 | 1 | 24 | 35.25 |
N=C1NC(OC2C=COC=C2)=NS1 | N=c1[nH]c(OC2C=COC=C2)ns1 | false | CC1CCC(CC2CCCCC2)C1 | N=c1[nH]c(OC2C=COC=C2)ns1 | 197.219 | 46.1004 | 0.75567 | 5 | 2 | 20 | 70.99 |
NCC1=CC(Cl)=C(N1C=C)C(N)=O | C=Cn1c(CN)cc(Cl)c1C(N)=O | false | CCC1CC(C)C(C(C)C)C1CC | c1cc[nH]c1 | 199.641 | 52.2383 | 0.7996 | 3 | 2 | 23 | 74.04 |
OC1=CC=C2OC3=CSN=C3C2=C1 | Oc1ccc2oc3csnc3c2c1 | false | CC1CCC2CC3CCCC3C2C1 | c1ccc2c(c1)oc1csnc12 | 191.211 | 51.0568 | 2.7481 | 4 | 1 | 18 | 46.26 |
CC1=CSC=C1C1(N)CCOCC1 | Cc1cscc1C1(N)CCOCC1 | false | CC1CCCC1C1(C)CCCCC1 | c1cc(C2CCOCC2)cs1 | 197.303 | 54.9744 | 2.02092 | 3 | 1 | 28 | 35.25 |
CC(CCC#N)C(=C)C1=CC=CS1 | C=C(c1cccs1)C(C)CCC#N | false | CCCCC(C)C(C)C1CCCC1 | c1ccsc1 | 191.299 | 57.364 | 3.70118 | 2 | 0 | 26 | 23.79 |
C=C1CCCS(=O)(=O)CC11CCC1 | C=C1CCCS(=O)(=O)CC12CCC2 | false | CC1CCCC(C)(C)CC12CCC2 | C=C1CCCS(=O)(=O)CC12CCC2 | 200.303 | 53.3118 | 1.9215 | 2 | 0 | 29 | 34.14 |
CC1=CSC2=C1C=NN=CC1CN21 | Cc1csc2c1C=NN=CC1CN21 | false | CC1CCC2C1CCCCC1CC12 | C1=NN=CC2CN2c2sccc21 | 191.259 | 56.276 | 1.66342 | 4 | 0 | 22 | 27.73 |
O=CN1CC2=CSC(CN3CC3)=C12 | O=CN1Cc2csc(CN3CC3)c21 | false | CCC1CC2CCC(CC3CC3)C12 | c1sc(CN2CC2)c2c1CN2 | 194.259 | 51.843 | 1.0401 | 3 | 0 | 23 | 23.32 |
NS(=O)(=O)C1CCC1OC=CCO | NS(=O)(=O)C1CCC1OC=CCO | true | CCCCCC1CCC1C(C)(C)C | C1CCC1 | 207.251 | 47.228 | -0.6715 | 4 | 2 | 26 | 89.62 |
CC=COC1=C(C=C)C(=O)SN1N | C=Cc1c(OC=CC)n(N)sc1=O | false | CCCCC1C(C)CC(C)C1CC | O=c1cc[nH]s1 | 198.247 | 54.2624 | 1.179 | 5 | 1 | 23 | 57.25 |
C=CC1CC(C1)C(=C)C1=CSC=C1 | C=CC1CC(C(=C)c2ccsc2)C1 | false | CCC1CC(C(C)C2CCCC2)C1 | C=C(c1ccsc1)C1CCC1 | 190.311 | 59.764 | 3.9735 | 1 | 0 | 27 | 0 |
CC(COC=C)C(O)C1=NSN=C1 | C=COCC(C)C(O)c1cnsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsn1 | 200.263 | 50.1818 | 1.3677 | 5 | 1 | 25 | 55.24 |
CC1=CC=C2N1C(=S)NC2=CN=N | Cc1ccc2c(=CN=N)[nH]c(=S)n12 | false | CCCC1CC(C)C2C(C)CCC12 | C=c1[nH]c(=S)n2cccc12 | 192.247 | 52.1494 | 1.79318 | 4 | 2 | 21 | 56.41 |
CC1OS(=O)(=O)C2(CC(N)C2)C1N | CC1OS(=O)(=O)C2(CC(N)C2)C1N | true | CC1CC2(C1)C(C)C(C)CC2(C)C | O=S1(=O)OCCC12CCC2 | 206.267 | 47.3826 | -1.0779 | 5 | 2 | 27 | 95.41 |
CCCCC(=C)N1CCNS1(=O)=O | C=C(CCCC)N1CCNS1(=O)=O | false | CCCCC(C)C1CCCC1(C)C | O=S1(=O)NCCN1 | 204.295 | 52.2935 | 0.8403 | 2 | 1 | 29 | 49.41 |
CCCN=CNC1CNC(=S)NC1 | CCCN=CNC1CNC(=S)NC1 | true | CCCCCCC1CCC(C)CC1 | S=C1NCCCN1 | 200.311 | 59.1771 | -0.1394 | 2 | 3 | 29 | 48.45 |
CC1=NC=C(NC2=NSC=C2O)S1 | Cc1ncc(Nc2nscc2O)s1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(Nc2cncs2)ns1 | 213.287 | 53.9125 | 2.35722 | 6 | 2 | 20 | 58.04 |
C1NC1C1=NC2=NSC=C2C2CN12 | c1snc2c1C1CN1C(C1CN1)=N2 | false | C1CC2CC(C3CC3)C3CC3C2C1 | c1snc2c1C1CN1C(C1CN1)=N2 | 192.247 | 50.4467 | 0.5152 | 5 | 1 | 21 | 50.2 |
CC1=CC=CC(C=O)=C1S(C)(=O)=O | Cc1cccc(C=O)c1S(C)(=O)=O | false | CCC1CCCC(C)C1C(C)(C)C | c1ccccc1 | 198.243 | 49.6763 | 1.21102 | 3 | 0 | 23 | 51.21 |
O=S1(=O)NC2C3OCC1C23C1CO1 | O=S1(=O)NC2C3OCC1C23C1CO1 | true | CC1(C)CC2C3CCC1C32C1CC1 | O=S1(=O)NC2C3OCC1C23C1CO1 | 203.219 | 41.5445 | -1.5458 | 4 | 1 | 22 | 67.93 |
C#CC(C1=NC=CS1)C1=NNC=N1 | C#CC(c1nc[nH]n1)c1nccs1 | false | CCC(C1CCCC1)C1CCCC1 | c1csc(Cc2nc[nH]n2)n1 | 190.231 | 49.1727 | 1.0263 | 4 | 1 | 19 | 54.46 |
CCOC=C(NC(=S)NN)C=CC | CC=CC(=COCC)NC(=S)NN | false | CCCCC(CCC)CC(C)CC | 201.295 | 57.5798 | 0.7782 | 3 | 3 | 28 | 59.31 | |
CC1=CC(CNC(=O)CCN)=CS1 | Cc1cc(CNC(=O)CCN)cs1 | false | CCCC(C)CCC1CCC(C)C1 | c1ccsc1 | 198.291 | 54.5741 | 1.02152 | 3 | 2 | 27 | 55.12 |
CN1SC(=O)C(=C1)C1CN1NC=N | Cn1cc(C2CN2NC=N)c(=O)s1 | false | CCCC1CC1C1CC(C)CC1C | O=c1s[nH]cc1C1CN1 | 198.251 | 50.9264 | -0.08483 | 5 | 2 | 23 | 60.89 |
CN(C(=S)NO)C1=CCC(=C)C1N | C=C1CC=C(N(C)C(=S)NO)C1N | false | CCC(C)C(C)C1CCC(C)C1C | C=C1CC=CC1 | 199.279 | 55.0986 | 0.353 | 3 | 3 | 26 | 61.52 |
O=S1(=O)CN2N=CC=CCNCC12 | O=S1(=O)CN2N=CC=CCNCC21 | false | CC1(C)CC2CCCCCCCC21 | O=S1(=O)CN2N=CC=CCNCC21 | 201.251 | 49.9155 | -0.8544 | 5 | 1 | 24 | 61.77 |
C=NOCCNC1CNCS1(=O)=O | C=NOCCNC1CNCS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 207.255 | 49.0812 | -1.4902 | 6 | 2 | 26 | 79.79 |
CC12CC3=C(N)SN=C3C(N1)C2=O | CC12Cc3c(nsc3N)C(N1)C2=O | false | CC1CCC2C1CC1(C)CC2C1C | O=C1C2Cc3csnc3C1N2 | 195.247 | 49.5191 | 0.2535 | 5 | 2 | 22 | 68.01 |
CCC1=CC(=C)CN(N=C1)C(N)=S | C=C1C=C(CC)C=NN(C(N)=S)C1 | false | CCC1CCC(C(C)C)CC(C)C1 | C=C1C=CC=NNC1 | 195.291 | 59.4974 | 1.424 | 2 | 1 | 26 | 41.62 |
CC=C1C2CCC1N(N)C(=S)NN2 | CC=C1C2CCC1N(N)C(=S)NN2 | true | CCC1C2CCC(C)C(C)C1CC2 | C=C1C2CCC1NC(=S)NN2 | 198.295 | 55.4628 | 0.0321 | 3 | 3 | 27 | 53.32 |
C=C1C(CNCC2=C1N=CS2)C#C | C#CC1CNCc2scnc2C1=C | false | CCC1CCCC2CCCC2C1C | C=C1CCNCc2scnc21 | 190.271 | 55.1777 | 1.5089 | 3 | 1 | 23 | 24.92 |
CC(C(NO)=NO)C1=CSC=C1Cl | CC(C(=NO)NO)c1cscc1Cl | false | CCC(CC)C(C)C1CCCC1C | c1ccsc1 | 220.681 | 51.8877 | 2.2715 | 4 | 3 | 22 | 64.85 |
ClC1=C(OCC=O)OC=C1CC#C | C#CCc1coc(OCC=O)c1Cl | false | CCCCC1CCC(CCC)C1C | c1ccoc1 | 198.605 | 47.814 | 1.6864 | 3 | 0 | 20 | 39.44 |
CN1CC2(CC(=O)C=C2)N(C)C1=S | CN1CC2(C=CC(=O)C2)N(C)C1=S | false | CC1CCC2(C1)CC(C)C(C)C2C | O=C1C=CC2(CNC(=S)N2)C1 | 196.275 | 54.486 | 0.4163 | 2 | 0 | 25 | 23.55 |
CC(C)C1=NC(CCN)=C(S1)C=C | C=Cc1sc(C(C)C)nc1CCN | false | CCCC1CC(C(C)C)CC1CC | c1cscn1 | 196.319 | 59.0524 | 2.4107 | 3 | 1 | 29 | 38.91 |
NCC1=CC(=C)C2(CO2)S(=O)(=O)N1 | C=C1C=C(CN)NS(=O)(=O)C12CO2 | false | CCC1CC(C)C2(CC2)C(C)(C)C1 | C=C1C=CNS(=O)(=O)C12CO2 | 202.235 | 47.0159 | -0.9553 | 4 | 2 | 23 | 84.72 |
CC1=C2C=C(SN2C(N)=N1)C1CC1 | Cc1nc(N)n2sc(C3CC3)cc12 | false | CC1CC(C)C2CC(C3CC3)CC12 | c1ncn2sc(C3CC3)cc12 | 193.275 | 54.1934 | 2.16382 | 4 | 1 | 24 | 43.32 |
CC1=C(C)C2=NSC(CC=C)=C2C1 | C=CCc1snc2c1CC(C)=C2C | false | CCCC1CCC2C(C)C(C)CC12 | C1=Cc2nscc2C1 | 191.299 | 57.987 | 3.2211 | 2 | 0 | 26 | 12.89 |
CCC(N(NC)C=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(CC)N(C=O)NC | false | CCC(CC)C(CC)C(C)(C)CC | 206.267 | 50.1585 | -0.1264 | 4 | 1 | 27 | 66.48 | |
COC(=O)C12CC1S(=O)(=O)C1CN21 | COC(=O)C12CC1S(=O)(=O)C1CN12 | false | CCC(C)C12CC1C(C)(C)C1CC12 | O=S1(=O)C2CC2N2CC21 | 203.219 | 42.5658 | -1.2594 | 5 | 0 | 22 | 63.45 |
CN1CCC2=NNCC2S(=O)(=O)N1 | CN1CCC2=NNCC2S(=O)(=O)N1 | true | CC1CCC2CCCC2C(C)(C)C1 | O=S1(=O)NNCCC2=NNCC21 | 204.255 | 48.5282 | -1.5159 | 5 | 2 | 25 | 73.8 |
CCN(C=CS(N)(=O)=O)C(=N)NC | CCN(C=CS(N)(=O)=O)C(=N)NC | true | CCC(C)C(CC)CCC(C)(C)C | 206.271 | 51.4136 | -0.77783 | 3 | 3 | 27 | 99.28 | |
C=NOC1=NN2C(=N)SC=C2CC1 | C=NOC1=Nn2c(csc2=N)CC1 | false | CCCC1CCC2CCC(C)C2C1 | N=c1scc2n1N=CCC2 | 196.235 | 49.9517 | 0.76907 | 6 | 1 | 21 | 62.73 |
O=CC1CS(=O)(=O)CC2=C1NN=N2 | O=CC1CS(=O)(=O)Cc2nn[nH]c21 | false | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)CCc2[nH]nnc2C1 | 201.207 | 42.6785 | -0.9844 | 5 | 1 | 20 | 92.78 |
NC(=S)N(O)C12CCOC1C2C#N | N#CC1C2OCCC12N(O)C(N)=S | false | CCC1C2CCCC12C(C)C(C)C | C1CC2CC2O1 | 199.235 | 46.6019 | -0.39772 | 4 | 2 | 22 | 82.51 |
CCC1(C)CNS(=O)(=O)C2(C)OC12 | CCC1(C)CNS(=O)(=O)C2(C)OC12 | true | CCC1(C)CCC(C)(C)C2(C)CC12 | O=S1(=O)NCCC2OC21 | 205.279 | 48.5985 | 0.4507 | 3 | 1 | 28 | 58.7 |
CN1C(O)=C2SC(N)=NC2=C1C=C | C=Cc1c2nc(N)sc2c(O)n1C | false | CCC1C(C)C(C)C2CC(C)CC12 | c1nc2c[nH]cc2s1 | 195.247 | 54.7592 | 1.5656 | 5 | 2 | 22 | 64.07 |
C=COC(C=C)(C=O)C1=NSC=N1 | C=COC(C=C)(C=O)c1ncsn1 | false | CCCC(CC)(CC)C1CCCC1 | c1ncsn1 | 196.231 | 49.13 | 1.2784 | 5 | 0 | 21 | 52.08 |
CC1NS(=O)(=O)OC11CC1C=NO | CC1NS(=O)(=O)OC12CC2C=NO | false | CCCC1CC12CC(C)(C)CC2C | O=S1(=O)NCC2(CC2)O1 | 206.223 | 43.719 | -0.5418 | 5 | 2 | 23 | 87.99 |
O=C1CN(C=N1)C1CCCS1(=O)=O | O=C1CN(C2CCCS2(=O)=O)C=N1 | false | CC1CCC(C2CCCC2(C)C)C1 | O=C1CN(C2CCCS2(=O)=O)C=N1 | 202.235 | 47.0138 | -0.6084 | 4 | 0 | 23 | 66.81 |
CC(C)C1=CNC2=C1SN=C2C#N | CC(C)c1c[nH]c2c(C#N)nsc12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2sncc2[nH]1 | 191.259 | 52.7747 | 2.61948 | 3 | 1 | 22 | 52.47 |
CC1=NNCS(=O)(=O)NC2C(O)C12 | CC1=NNCS(=O)(=O)NC2C(O)C12 | true | CC1CCCC(C)(C)CC2C(C)C12 | O=S1(=O)CNN=CC2CC2N1 | 205.239 | 46.452 | -1.7983 | 5 | 3 | 24 | 90.79 |
NC=C(C#N)C1C(O)C2=CSN=C12 | N#CC(=CN)C1c2nscc2C1O | false | CCC(CC)C1C(C)C2CCCC21 | c1snc2c1CC2 | 193.231 | 47.6982 | 0.63988 | 5 | 2 | 20 | 82.93 |
CC=CS(=O)(=O)C1OC1CC=NO | CC=CS(=O)(=O)C1OC1CC=NO | true | CCCCC1CC1C(C)(C)CCC | C1CO1 | 205.235 | 47.2903 | 0.5098 | 5 | 1 | 24 | 79.26 |
CNCC12CN1S(=O)(=O)NOC2C | CNCC12CN1S(=O)(=O)NOC2C | true | CCCC12CC1C(C)(C)CCC2C | O=S1(=O)NOCC2CN21 | 207.255 | 45.9662 | -1.5717 | 4 | 2 | 26 | 70.44 |
CC1=C(SN=N1)C1=C2COC2=CO1 | Cc1nnsc1-c1occ2c1CO2 | false | CC1CCCC1C1CCC2CCC21 | c1nnsc1-c1occ2c1CO2 | 194.215 | 46.68 | 1.99892 | 5 | 0 | 19 | 48.15 |
COC1=C(N=NS1)C1COC1C#N | COc1snnc1C1COC1C#N | false | CCC1CCCC1C1CCC1CC | c1snnc1C1COC1 | 197.219 | 44.555 | 0.55268 | 6 | 0 | 20 | 68.03 |
ClC1=CNC2=C1NCC(CC=C)=C2 | C=CCC1=Cc2[nH]cc(Cl)c2NC1 | false | CCCC1CCC2C(C)CCC2C1 | C1=Cc2[nH]ccc2NC1 | 194.665 | 57.0834 | 3.0531 | 1 | 2 | 24 | 27.82 |
NC1C(OC=CC=C)C2=CSN=C12 | C=CC=COC1c2csnc2C1N | false | CCCCCC1C(C)C2CCCC12 | c1snc2c1CC2 | 194.259 | 52.2054 | 1.9139 | 4 | 1 | 23 | 48.14 |
CCNC(=S)N(C)C(=C)C(=C)C#N | C=C(C#N)C(=C)N(C)C(=S)NCC | false | CCCC(C)C(C)C(C)C(C)CC | 195.291 | 57.9307 | 1.40608 | 2 | 1 | 26 | 39.06 | |
OCCC=C(C#C)N1C=NSC1=O | C#CC(=CCCO)n1cnsc1=O | false | CCCCC(CC)C1CCCC1C | O=c1[nH]cns1 | 196.231 | 51.1828 | 0.1613 | 5 | 1 | 21 | 55.12 |
CC1C(C)N2N=C(CC12)S(C)(=O)=O | CC1C(C)N2N=C(S(C)(=O)=O)CC12 | false | CC1C(C)C2CC(C(C)(C)C)CC12 | C1=NN2CCC2C1 | 202.279 | 51.1488 | 0.457 | 4 | 0 | 27 | 49.74 |
C=C1CC2=CSC=C2OC2CC1C2 | C=C1Cc2cscc2OC2CC1C2 | false | CC1CC2CCCC2CC2CC1C2 | C=C1Cc2cscc2OC2CC1C2 | 192.283 | 54.303 | 3.0178 | 2 | 0 | 25 | 9.23 |
O=S1(=O)OC2=CC1COC=CCC2 | O=S1(=O)OC2=CC1COC=CCC2 | true | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)OC2=CC1COC=CCC2 | 202.231 | 46.2018 | 0.923 | 4 | 0 | 23 | 52.6 |
CC1C2(CS1(=O)=O)NCC(=O)C=C2 | CC1C2(C=CC(=O)CN2)CS1(=O)=O | false | CC1CCC2(CC1)CC(C)(C)C2C | O=C1C=CC2(CS(=O)(=O)C2)NC1 | 201.247 | 48.1295 | -0.7294 | 4 | 1 | 24 | 63.24 |
CC1=CCOC(C)=NOS(=O)(=O)N1 | CC1=CCOC(C)=NOS(=O)(=O)N1 | true | CC1CCCC(C)CC(C)(C)CC1 | O=S1(=O)NC=CCOC=NO1 | 206.223 | 45.9585 | 0.1048 | 5 | 1 | 23 | 76.99 |
CN1C=CC(N(C)C1=S)C(C)=NO | CC(=NO)C1C=CN(C)C(=S)N1C | false | CCC(C)C1CCC(C)C(C)C1C | S=C1NC=CCN1 | 199.279 | 55.9475 | 0.8809 | 3 | 1 | 26 | 39.07 |
CC(C)(CC=C)C1=C(CO)C=CS1 | C=CCC(C)(C)c1sccc1CO | false | CCCC(C)(C)C1CCCC1CC | c1ccsc1 | 196.315 | 58.0818 | 3.0941 | 2 | 1 | 29 | 20.23 |
CCC=C1CS(=O)(=O)C=C(C)CO1 | CCC=C1CS(=O)(=O)C=C(C)CO1 | true | CCCC1CCC(C)CC(C)(C)C1 | C=C1CS(=O)(=O)C=CCO1 | 202.275 | 51.8698 | 1.6291 | 3 | 0 | 27 | 43.37 |
C=C1C2=NSC=C2C(C#N)C11CN1 | C=C1c2nscc2C(C#N)C12CN2 | false | CCC1C2CCCC2C(C)C12CC2 | C=C1c2nscc2CC12CN2 | 189.243 | 50.2357 | 1.11908 | 4 | 1 | 20 | 58.62 |
CN1C=C(C=C(C)C)C(Cl)=C1C=C | C=Cc1c(Cl)c(C=C(C)C)cn1C | false | CCC1C(C)CC(CC(C)C)C1C | c1cc[nH]c1 | 195.693 | 59.839 | 3.7447 | 1 | 0 | 27 | 4.93 |
CC1=C2C=C(CCC#C)SN2C=N1 | C#CCCc1cc2c(C)ncn2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2cncn2s1 | 190.271 | 54.96 | 2.27002 | 3 | 0 | 23 | 17.3 |
CC1CCC1(O)C1=C(N)C(C)=CS1 | Cc1csc(C2(O)CCC2C)c1N | false | CC1CCC(C2(C)CCC2C)C1C | c1csc(C2CCC2)c1 | 197.303 | 55.7632 | 2.25622 | 3 | 2 | 28 | 46.25 |
O=CC1=CCN2C(CNS2(=O)=O)C1 | O=CC1=CCN2C(CNS2(=O)=O)C1 | true | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)NCC2CC=CCN21 | 202.235 | 46.1805 | -0.966 | 3 | 1 | 23 | 66.48 |
CCN1CC2=CSN=C2C(C)C=N1 | CCN1Cc2csnc2C(C)C=N1 | false | CCC1CCC(C)C2CCCC2C1 | C1=NNCc2csnc2C1 | 195.291 | 55.105 | 2.0679 | 4 | 0 | 26 | 28.49 |
COCC1=NOC=C1C1=CSN=N1 | COCc1nocc1-c1csnn1 | false | CCCC1CCCC1C1CCCC1 | c1nocc1-c1csnn1 | 197.219 | 46.119 | 1.3395 | 6 | 0 | 20 | 61.04 |
CC1=C2C(COC2=NS1)=CC1CN1 | Cc1snc2c1C(=CC1CN1)CO2 | false | CC1CCC2CCC(CC3CC3)C12 | C(=C1COc2nscc21)C1CN1 | 194.259 | 52.1137 | 1.19912 | 4 | 1 | 23 | 44.06 |
CC1C=C2COC=NN=C2S1(=O)=O | CC1C=C2COC=NN=C2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)CC=C2COC=NN=C21 | 200.219 | 48.3438 | 0.1017 | 5 | 0 | 21 | 68.09 |
CN=C1CCC2=C(OC(=O)S2)ON1 | CN=C1CCc2sc(=O)oc2ON1 | false | CCC1CCC2CC(C)CC2CC1 | N=C1CCc2sc(=O)oc2ON1 | 200.219 | 48.2987 | 0.5592 | 5 | 1 | 21 | 63.83 |
CCC12CCC3COS(=O)(=O)C13N2 | CCC12CCC3COS(=O)(=O)C31N2 | false | CCC12CCC3CCC(C)(C)C31C2 | O=S1(=O)OCC2CCC3NC231 | 203.263 | 46.4845 | 0.2047 | 4 | 1 | 26 | 65.31 |
CS(=O)(=O)C1CC11NCCC1=NO | CS(=O)(=O)C1CC12NCCC2=NO | false | CCC1CCCC12CC2C(C)(C)C | N=C1CCNC12CC2 | 204.251 | 47.821 | -0.6344 | 5 | 2 | 25 | 78.76 |
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