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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1(NN(C)C(=S)NC1=N)C#N | CCC1(C#N)NN(C)C(=S)NC1=N | false | CCC1(CC)CC(C)C(C)CC1C | N=C1CNNC(=S)N1 | 197.267 | 52.9941 | -0.03945 | 4 | 3 | 24 | 74.94 |
CC(N)(C1=NOC=C1N)S(O)(=O)=O | CC(N)(c1nocc1N)S(=O)(=O)O | false | CC1CCCC1C(C)(C)C(C)(C)C | c1cnoc1 | 207.211 | 44.0034 | -0.724 | 6 | 3 | 22 | 132.44 |
CCC(O)S(=O)(=O)C(C)C(O)C#C | C#CC(O)C(C)S(=O)(=O)C(O)CC | false | CCC(C)C(C)C(C)(C)C(C)CC | 206.263 | 49.5194 | -0.4878 | 4 | 2 | 27 | 74.6 | |
CC1N(C)C(=S)N2C(C=NN)C12C | CC1N(C)C(=S)N2C(C=NN)C12C | true | CCCC1C2C(C)C(C)C(C)C12C | S=C1NCC2CN12 | 198.295 | 56.5344 | -0.0074 | 3 | 1 | 27 | 44.63 |
NN=C(C=C)N1OCC(=C)NC1=S | C=CC(=NN)N1OCC(=C)NC1=S | false | CCC(CC)C1CCC(C)CC1C | C=C1CONC(=S)N1 | 198.251 | 54.4841 | 0.08 | 4 | 2 | 23 | 62.88 |
NC(=S)NCCN1CC1C1CCC1 | NC(=S)NCCN1CC1C1CCC1 | true | CC(C)CCCC1CC1C1CCC1 | C1CC(C2CN2)C1 | 199.323 | 57.4901 | 0.3039 | 2 | 2 | 30 | 41.06 |
COC1(CC2OC2S(C)(=O)=O)CC1 | COC1(CC2OC2S(C)(=O)=O)CC1 | true | CCC1(CC2CC2C(C)(C)C)CC1 | C1CC1CC1CO1 | 206.263 | 47.0958 | 0.325 | 4 | 0 | 27 | 55.9 |
NC1=C2C(=C)C3=NC=CN3C2=CS1 | C=c1c2c(N)scc2n2ccnc12 | false | CC1CCC2C3CCCC3C(C)C12 | C=c1c2cscc2n2ccnc12 | 189.243 | 55.7274 | 1.2604 | 4 | 1 | 20 | 43.32 |
CC1NC(=S)NC(=O)NC(=C)C=C1 | C=C1C=CC(C)NC(=S)NC(=O)N1 | false | CC1CCC(C)CC(C)CC(C)C1 | C=C1C=CCNC(=S)NC(=O)N1 | 197.263 | 55.1431 | 0.6321 | 2 | 3 | 24 | 53.16 |
CN1C(=S)N2CC2CCON=C1C | CC1=NOCCC2CN2C(=S)N1C | false | CC1CCCCC2CC2C(C)C1C | S=C1NC=NOCCC2CN12 | 199.279 | 54.533 | 0.641 | 3 | 0 | 26 | 27.84 |
CC1N=C2SNC=C2C(C)(N)C1O | CC1N=C2SNC=C2C(C)(N)C1O | true | CC1CC2CCCC2C(C)(C)C1C | C1=C2CCCN=C2SN1 | 199.279 | 54.3059 | 0.0006 | 5 | 3 | 26 | 70.64 |
OC1CC(O)(C#C)C(C#N)S1(=O)=O | C#CC1(O)CC(O)S(=O)(=O)C1C#N | false | CCC1C(C)(CC)CC(C)C1(C)C | O=S1(=O)CCCC1 | 201.203 | 42.7274 | -1.62022 | 5 | 2 | 20 | 98.39 |
CN1C2CC(C2)NC(=O)N(C)C1=S | CN1C(=O)NC2CC(C2)N(C)C1=S | false | CC1CC2CC(C2)C(C)C(C)C1C | O=C1NC(=S)NC2CC(C2)N1 | 199.279 | 53.4657 | 0.3891 | 2 | 1 | 26 | 35.58 |
O=CC12CN1C1CCS(=O)(=O)C1C2 | O=CC12CC3C(CCS3(=O)=O)N1C2 | false | CCC12CC3C(CCC3(C)C)C1C2 | O=S1(=O)CCC2C1CC1CN12 | 201.247 | 46.0978 | -0.8009 | 4 | 0 | 24 | 54.22 |
COCCC=C(C)C1=NSC(C)=N1 | COCCC=C(C)c1nsc(C)n1 | false | CCCCCC(C)C1CCC(C)C1 | c1ncsn1 | 198.291 | 54.79 | 2.28632 | 4 | 0 | 27 | 35.01 |
O=S1(=O)OCC2C(OC12C#C)C#N | C#CC12OC(C#N)C1COS2(=O)=O | false | CCC1CC2(CC)C1CCC2(C)C | O=S1(=O)OCC2COC21 | 199.187 | 40.4118 | -0.78552 | 5 | 0 | 18 | 76.39 |
CC(CN1CC1)=CN(N)C(=S)NO | CC(=CN(N)C(=S)NO)CN1CC1 | false | CCC(C)C(C)CC(C)CC1CC1 | C1CN1 | 202.283 | 53.7436 | -0.3548 | 4 | 3 | 27 | 64.53 |
CCC1=NSC2=C1C1CC2CC1=C | C=C1CC2CC1c1c(CC)nsc12 | false | CCC1CCC2C3CC(C)C(C3)C12 | C=C1CC2CC1c1cnsc12 | 191.299 | 55.348 | 3.2363 | 2 | 0 | 26 | 12.89 |
OC(C=CCC#N)C1CS(=O)(=O)O1 | N#CCC=CC(O)C1CS(=O)(=O)O1 | false | CCCCCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 203.219 | 44.0366 | -0.45422 | 5 | 1 | 22 | 87.39 |
CCC1(C=O)C(N1C=N)S(N)(=O)=O | CCC1(C=O)C(S(N)(=O)=O)N1C=N | false | CCC1C(C(C)(C)C)C1(CC)CC | C1CN1 | 205.239 | 46.6039 | -1.12863 | 4 | 2 | 24 | 104.09 |
CC1=C2C3C(C=O)C3(C)CC2=NS1 | Cc1snc2c1C1C(C=O)C1(C)C2 | false | CCC1C2C3C(C)CCC3CC12C | c1snc2c1C1CC1C2 | 193.271 | 50.957 | 1.92622 | 3 | 0 | 24 | 29.96 |
C(C1OC2COCC12)C1=CC=NS1 | c1cc(CC2OC3COCC32)sn1 | false | C1CCC(CC2CC3CCCC32)C1 | c1cc(CC2OC3COCC32)sn1 | 197.259 | 48.788 | 1.0994 | 4 | 0 | 24 | 31.35 |
OC1CCS(=O)(=O)CC=C1CC=C | C=CCC1=CCS(=O)(=O)CCC1O | false | CCCC1CCC(C)(C)CCC1C | O=S1(=O)CC=CCCC1 | 202.275 | 52.1746 | 0.6683 | 3 | 1 | 27 | 54.37 |
CNC(=S)N1CC2C(=O)NC=C2C1 | CNC(=S)N1CC2=CNC(=O)C2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | O=C1NC=C2CNCC12 | 197.263 | 52.9464 | -0.5638 | 2 | 2 | 24 | 44.37 |
O=CC1=CC=C(C#N)C2=CSN=C12 | N#Cc1ccc(C=O)c2nscc12 | false | CCC1CCC(CC)C2CCCC12 | c1ccc2nscc2c1 | 188.211 | 49.7225 | 1.98048 | 4 | 0 | 17 | 53.75 |
CC(O)(C=C)C1=C(N)C(Cl)=CN1O | C=CC(C)(O)c1c(N)c(Cl)cn1O | false | CCC(C)(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 202.641 | 50.8067 | 1.3545 | 4 | 3 | 24 | 71.41 |
CC1=NSC(C(=O)C2CC2)=C1CO | Cc1nsc(C(=O)C2CC2)c1CO | false | CCC1C(C)CCC1C(C)C1CC1 | O=C(c1ccns1)C1CC1 | 197.259 | 49.8283 | 1.53652 | 4 | 1 | 24 | 50.19 |
CN1C=C2SC=C(CN)C2=C1CN | Cn1cc2scc(CN)c2c1CN | false | CCC1CCC2CC(C)C(CC)C12 | c1cc2c[nH]cc2s1 | 195.291 | 56.5788 | 1.1572 | 4 | 2 | 26 | 56.97 |
CN(C=O)N(C=O)C1=COC=C1Cl | CN(C=O)N(C=O)c1cocc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1ccoc1 | 202.597 | 46.088 | 0.899 | 3 | 0 | 20 | 53.76 |
OC1=CC2=C(OCCC=CC2=O)S1 | O=C1C=CCCOc2sc(O)cc21 | false | CC1CC2CCCCCC(C)C2C1 | O=C1C=CCCOc2sccc21 | 196.227 | 49.5663 | 1.9751 | 4 | 1 | 21 | 46.53 |
OC12CC3NC3S(=O)(=O)C1NC2=O | O=C1NC2C1(O)CC1NC1S2(=O)=O | false | CC1CC2C(C)(C)C3CC3CC12C | O=C1NC2C1CC1NC1S2(=O)=O | 204.207 | 41.129 | -2.7102 | 5 | 3 | 21 | 105.41 |
COC(=C)C1=NC(OC)=C(S1)C=C | C=Cc1sc(C(=C)OC)nc1OC | false | CCC(C)C1CC(CC)C(CC)C1 | c1cscn1 | 197.259 | 54.8 | 2.4118 | 4 | 0 | 24 | 31.35 |
OC1(CC2=CSC=C2C2CO2)CC1 | OC1(Cc2cscc2C2CO2)CC1 | false | CC1(CC2CCCC2C2CC2)CC1 | c1scc(C2CO2)c1CC1CC1 | 196.271 | 50.8998 | 1.8868 | 3 | 1 | 25 | 32.76 |
O=C1CCC23C(CC4=CSC=C24)N13 | O=C1CCC23c4cscc4CC2N13 | false | CC1CCC23C4CCCC4CC2C13 | O=C1CCC23c4cscc4CC2N13 | 191.255 | 49.569 | 1.5041 | 2 | 0 | 22 | 20.08 |
OC1CN(CC2=NNCC2)S1(=O)=O | O=S1(=O)C(O)CN1CC1=NNCC1 | false | CC1CC(CC2CCCC2)C1(C)C | O=S1(=O)CCN1CC1=NNCC1 | 205.239 | 46.5543 | -1.7005 | 5 | 2 | 24 | 82 |
CCC(=C)CN1NC(=O)SC1=NO | C=C(CC)Cn1[nH]c(=O)sc1=NO | false | CCC(C)CC1CC(C)CC1CC | N=c1[nH][nH]c(=O)s1 | 201.251 | 49.7102 | 0.494 | 5 | 2 | 24 | 70.38 |
CCC1CC(C)=C(C1=O)S(O)(=O)=O | CCC1CC(C)=C(S(=O)(=O)O)C1=O | false | CCC1CC(C)C(C(C)(C)C)C1C | O=C1C=CCC1 | 204.247 | 47.6536 | 1.1472 | 3 | 1 | 25 | 71.44 |
COCC#CCNC(=S)NCCN | COCC#CCNC(=S)NCCN | true | CCCCCCCC(C)CCCC | 201.295 | 57.3098 | -0.941 | 3 | 3 | 28 | 59.31 | |
CC1=CNNC2=C(Cl)C=C(N)N=C12 | CC1=CNNc2c(Cl)cc(N)nc21 | false | CC1CC(C)C2CCCC(C)C2C1 | C1=Cc2ncccc2NN1 | 196.641 | 54.0688 | 1.6081 | 4 | 3 | 22 | 62.97 |
CC1C(O)C1C1=CSC(C)=C1C#C | C#Cc1c(C2C(C)C2O)csc1C | false | CCC1C(C)CCC1C1C(C)C1C | c1cc(C2CC2)cs1 | 192.283 | 54.9028 | 2.13202 | 2 | 1 | 25 | 20.23 |
OS(=O)(=O)C=NNC12CC1NCC2 | O=S(=O)(O)C=NNC12CCNC1C2 | false | CC(C)(C)CCCC12CCCC1C2 | C1CC2CC2N1 | 205.239 | 46.932 | -1.0885 | 5 | 3 | 24 | 90.79 |
O=S1(=O)CC2=CC3CN3N2C=NN1 | O=S1(=O)CC2=CC3CN3N2C=NN1 | true | CC1(C)CCCC2C(CC3CC32)C1 | O=S1(=O)CC2=CC3CN3N2C=NN1 | 200.223 | 45.8305 | -1.3386 | 5 | 1 | 21 | 64.78 |
CNC1=NC(COC=CC#C)=NS1 | C#CC=COCc1nsc(NC)n1 | false | CCCCCCC1CCC(CC)C1 | c1ncsn1 | 195.247 | 52.2177 | 1.2433 | 5 | 1 | 22 | 47.04 |
CC(N)C1NC(C#C)C2=CSC=C12 | C#CC1NC(C(C)N)c2cscc21 | false | CCC1CC(C(C)C)C2CCCC12 | c1scc2c1CNC2 | 192.287 | 55.4191 | 1.4139 | 3 | 2 | 25 | 38.05 |
CC1NC(=S)N(N)C(=N)C#CC=C1 | CC1C=CC#CC(=N)N(N)C(=S)N1 | false | CC1CCCCC(C)C(C)C(C)C1 | N=C1C#CC=CCNC(=S)N1 | 194.263 | 55.8648 | -0.02443 | 3 | 3 | 23 | 65.14 |
CC1ON=C2CN(NC=C12)C(N)=S | CC1ON=C2CN(C(N)=S)NC=C21 | false | CC(C)C1CCC2C(C)CCC2C1 | C1=C2CON=C2CNN1 | 198.251 | 52.6921 | -0.2912 | 4 | 2 | 23 | 62.88 |
NC1CC(CC2=C(Cl)C=NS2)C1O | NC1CC(Cc2sncc2Cl)C1O | false | CC1CCCC1CC1CC(C)C1C | c1cc(CC2CCC2)sn1 | 218.709 | 52.9172 | 1.0471 | 4 | 2 | 24 | 59.14 |
ClC1=C2CCC2=NC2=C1CNC2=O | O=C1NCc2c1nc1c(c2Cl)CC1 | false | CC1CCC2C(C)C3CCC3CC12 | O=C1NCc2cc3c(nc21)CC3 | 194.621 | 47.8252 | 1.077 | 2 | 1 | 20 | 41.99 |
C=C1CNS(=O)(=O)CC2(CN2)C1=C | C=C1CNS(=O)(=O)CC2(CN2)C1=C | true | CC1CCC(C)(C)CC2(CC2)C1C | C=C1CNS(=O)(=O)CC2(CN2)C1=C | 200.263 | 50.8032 | -0.6262 | 3 | 2 | 25 | 68.11 |
CCCC1C2OC1(CS2(=O)=O)C=C | C=CC12CS(=O)(=O)C(O1)C2CCC | false | CCCC1C2CC1(CC)CC2(C)C | O=S1(=O)CC2CC1O2 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CCC(=C)C(CN)=CNC(=S)NO | C=C(CC)C(=CNC(=S)NO)CN | false | CCC(C)CCC(CC)C(C)CC | 201.295 | 57.2243 | 0.6485 | 3 | 4 | 28 | 70.31 | |
CC(CCN)CCC1=NC(=N)SN1 | CC(CCN)CCc1nc(=N)s[nH]1 | false | CCCC(C)CCC1CCC(C)C1 | N=c1nc[nH]s1 | 200.311 | 53.4758 | 0.86817 | 4 | 3 | 29 | 78.55 |
CCN=C1N=CSN1C=CC1CN1 | CCN=c1ncsn1C=CC1CN1 | false | CCCC1CCCC1CCC1CC1 | N=c1ncsn1C=CC1CN1 | 196.279 | 53.3287 | 0.3077 | 5 | 1 | 25 | 52.12 |
NC(=N)N1CCS(=O)(=O)C=C1C#N | N#CC1=CS(=O)(=O)CCN1C(=N)N | false | CCC1CC(C)(C)CCC1C(C)C | O=S1(=O)C=CNCC1 | 200.223 | 46.1029 | -1.02475 | 4 | 2 | 21 | 111.04 |
CC1(CCC2=CS(=O)(=O)N=C12)C#N | CC1(C#N)CCC2=CS(=O)(=O)N=C21 | false | CCC1(C)CCC2CC(C)(C)CC21 | O=S1(=O)C=C2CCCC2=N1 | 196.231 | 47.3918 | 0.97838 | 3 | 0 | 21 | 70.29 |
CC#CC(C)NC(=S)NCC(C)=C | C=C(C)CNC(=S)NC(C)C#CC | false | CCCC(C)CC(C)CCC(C)C | 196.319 | 61.4624 | 1.4384 | 1 | 2 | 29 | 24.06 | |
CCC(=C)C1=C(NC=N)C(=N)SN1 | C=C(CC)c1[nH]sc(=N)c1NC=N | false | CCCC1C(C)CCC1C(C)CC | N=c1cc[nH]s1 | 196.279 | 56.2558 | 1.99784 | 3 | 4 | 25 | 75.52 |
C=CC1COC(C2CO2)S(=O)(=O)N1 | C=CC1COC(C2CO2)S(=O)(=O)N1 | true | CCC1CCC(C2CC2)C(C)(C)C1 | O=S1(=O)NCCOC1C1CO1 | 205.235 | 45.5205 | -0.7845 | 4 | 1 | 24 | 67.93 |
OCCC1OC(=C)C2=C1C(=O)SN2 | C=C1OC(CCO)c2c1[nH]sc2=O | false | CCCC1CC(C)C2CCC(C)C12 | C=C1OCc2c1[nH]sc2=O | 199.231 | 49.5025 | 0.8608 | 4 | 2 | 22 | 62.32 |
C=C1N(NCS(=O)(=O)C11CN1)C=O | C=C1N(C=O)NCS(=O)(=O)C12CN2 | false | CCC1CCC(C)(C)C2(CC2)C1C | C=C1NNCS(=O)(=O)C12CN2 | 203.223 | 44.6992 | -1.8515 | 5 | 2 | 22 | 88.42 |
NC=C(C#N)C(=N)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(=N)C(C#N)=CN | false | CCC(CC)C(C)CC(C)(C)CC | 198.207 | 46.4986 | -1.16005 | 5 | 3 | 19 | 119.83 | |
CON=CN1OCC2=C1C(Cl)=CN2 | CON=CN1OCc2[nH]cc(Cl)c21 | false | CCCCC1CCC2CCC(C)C12 | c1cc2c([nH]1)CON2 | 201.613 | 48.5717 | 1.5094 | 3 | 1 | 21 | 49.85 |
CC1N(C(C)=NC1=O)C1=NC=NS1 | CC1=NC(=O)C(C)N1c1ncns1 | false | CC1CC(C)C(C2CCCC2)C1C | O=C1CN(c2ncns2)C=N1 | 196.235 | 49.966 | 0.6916 | 5 | 0 | 21 | 58.45 |
CC1(CN2C=C(Cl)C(NO)=N2)CN1 | CC1(Cn2cc(Cl)c(NO)n2)CN1 | false | CCC1CC(CC2(C)CC2)CC1C | c1cnn(CC2CN2)c1 | 202.645 | 49.0539 | 0.6995 | 5 | 3 | 24 | 72.02 |
OC1C2CCC3(C2)OS(=O)(=O)OC13 | O=S1(=O)OC2C(O)C3CCC2(C3)O1 | false | CC1C2CCC3(C2)CC(C)(C)CC13 | O=S1(=O)OC2CC3CCC2(C3)O1 | 206.219 | 40.9566 | -0.44 | 5 | 1 | 23 | 72.83 |
C=C(C1COC=CO1)C1=NSN=N1 | C=C(c1nnsn1)C1COC=CO1 | false | CC(C1CCCCC1)C1CCCC1 | C=C(c1nnsn1)C1COC=CO1 | 197.219 | 46.703 | 0.8329 | 6 | 0 | 20 | 57.13 |
CC(=C)C=COCCS(=O)(=O)C=O | C=C(C)C=COCCS(=O)(=O)C=O | false | CCC(C)(C)CCCCCC(C)C | 204.247 | 50.4433 | 0.6978 | 4 | 0 | 25 | 60.44 | |
CN1C(=S)NC23CC12C(=C)C1CC31 | C=C1C2CC2C23CC12N(C)C(=S)N3 | false | CC1CC23CC2(C1C)C(C)C1CC13 | C=C1C2CC2C23CC12NC(=S)N3 | 192.287 | 54.3127 | 0.8935 | 1 | 1 | 25 | 15.27 |
NCC1(O)CNCC1C1=CSC=C1 | NCC1(O)CNCC1c1ccsc1 | false | CCC1(C)CCCC1C1CCCC1 | c1cc(C2CCNC2)cs1 | 198.291 | 53.9339 | 0.1247 | 4 | 3 | 27 | 58.28 |
CNN1C=CC2(CC2)ONS1(=O)=O | CNN1C=CC2(CC2)ONS1(=O)=O | true | CCC1CCC2(CC2)CCC1(C)C | O=S1(=O)NC=CC2(CC2)ON1 | 205.239 | 45.1442 | -0.7513 | 4 | 2 | 24 | 70.67 |
CN1CC(C)=CS(=O)(=O)CN1C=O | CC1=CS(=O)(=O)CN(C=O)N(C)C1 | false | CCC1CC(C)(C)CC(C)CC1C | O=S1(=O)C=CCNNC1 | 204.251 | 48.0768 | -0.4187 | 4 | 0 | 25 | 57.69 |
COC(=C)C1CC(N)C2=C1N=NS2 | C=C(OC)C1CC(N)c2snnc21 | false | CCC(C)C1CC(C)C2CCCC21 | C1Cc2nnsc2C1 | 197.263 | 50.3444 | 1.1853 | 5 | 1 | 24 | 61.03 |
CC12COS(=O)(=O)C3C(C4CC14)C23 | CC12COS(=O)(=O)C3C(C4CC41)C32 | false | CC1(C)CCC2(C)C3CC3C3C1C32 | O=S1(=O)OCC2C3CC3C3C2C31 | 200.259 | 45.3438 | 0.617 | 3 | 0 | 25 | 43.37 |
O=C1COCC11COC2=C1SC=N2 | O=C1COCC12COc1ncsc12 | false | CC1CCCC12CCC1CCCC12 | O=C1COCC12COc1ncsc12 | 197.215 | 45.113 | 0.3726 | 5 | 0 | 20 | 48.42 |
CC1=CCNC11CC=NNS1(=O)=O | CC1=CCNC12CC=NNS2(=O)=O | false | CC1CCCC12CCCCC2(C)C | O=S1(=O)NN=CCC12C=CCN2 | 201.251 | 49.6552 | -0.4589 | 4 | 2 | 24 | 70.56 |
CCC1C(=O)N(OC)C2=NSN=C12 | CCC1C(=O)N(OC)c2nsnc21 | false | CCC1C(C)C(CC)C2CCCC12 | O=C1Cc2nsnc2N1 | 199.235 | 47.436 | 0.9397 | 5 | 0 | 22 | 55.32 |
CC1(CC2NC2S(O)(=O)=O)CNC1 | CC1(CC2NC2S(=O)(=O)O)CNC1 | false | CC1(CC2CC2C(C)(C)C)CCC1 | C1NCC1CC1CN1 | 206.267 | 47.854 | -0.8283 | 4 | 3 | 27 | 88.34 |
CC1N(C(=S)NO)C(=C)CC11CC1 | C=C1CC2(CC2)C(C)N1C(=S)NO | false | CCC(C)C1C(C)CC2(CC2)C1C | C=C1CC2(CC2)CN1 | 198.291 | 54.2452 | 1.6382 | 2 | 2 | 27 | 35.5 |
CC1OCC(N)C1C1=C(O)N=NS1 | CC1OCC(N)C1c1snnc1O | false | CC1CCCC1C1C(C)CCC1C | c1nnsc1C1CCOC1 | 201.251 | 47.7042 | 0.0733 | 6 | 2 | 24 | 81.26 |
C=CC12CC=CC(CCS1(=O)=O)N2 | C=CC12CC=CC(CCS1(=O)=O)N2 | true | CCC12CCCC(CCC1(C)C)C2 | O=S1(=O)CCC2C=CCC1N2 | 199.275 | 52.0125 | 0.6053 | 3 | 1 | 26 | 46.17 |
CC1=C(C=CS1)N(C=N)C=NN=C | C=NN=CN(C=N)c1ccsc1C | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 194.263 | 58.3597 | 2.11389 | 4 | 1 | 23 | 51.81 |
ClC1=CN(C=C1)S(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)n1ccc(Cl)c1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1cc[nH]c1 | 213.645 | 50.3688 | 0.9135 | 3 | 0 | 17 | 39.07 |
CC#CC=CC(=CCN)S(N)(=O)=O | CC#CC=CC(=CCN)S(N)(=O)=O | true | CCCCCC(CCC)C(C)(C)C | 200.263 | 52.8346 | -0.303 | 3 | 2 | 25 | 86.18 | |
OCC(CC#C)=COC1=CC=NS1 | C#CCC(=COc1ccns1)CO | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 195.243 | 51.3608 | 1.4214 | 4 | 1 | 22 | 42.35 |
CCNC1=C(SC(OC=C)=N1)C=C | C=COc1nc(NCC)c(C=C)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1cscn1 | 196.275 | 57.1937 | 2.7402 | 4 | 1 | 25 | 34.15 |
CC1(C)CCC2COCS(=O)(=O)N12 | CC1(C)CCC2COCS(=O)(=O)N21 | false | CC1(C)CCCC2CCC(C)(C)C21 | O=S1(=O)COCC2CCCN21 | 205.279 | 48.6788 | 0.5469 | 3 | 0 | 28 | 46.61 |
CC#CC1=C(Cl)C(C#N)=C(S1)C#C | C#Cc1sc(C#CC)c(Cl)c1C#N | false | CCCC1CC(CC)C(CC)C1C | c1ccsc1 | 205.669 | 54.531 | 2.62588 | 2 | 0 | 17 | 23.79 |
CN1C2(CC2(CS1(=O)=O)C#N)C#N | CN1C2(C#N)CC2(C#N)CS1(=O)=O | false | CCC12CC(C)(C)C(C)C1(CC)C2 | O=S1(=O)CC2CC2N1 | 197.219 | 42.5568 | -0.56234 | 4 | 0 | 20 | 84.96 |
C=NOCCC1=NC2=C(O1)SC=N2 | C=NOCCc1nc2ncsc2o1 | false | CCCCCC1CC2CCCC2C1 | c1nc2ncsc2o1 | 197.219 | 48.886 | 1.459 | 6 | 0 | 20 | 60.51 |
CC1(CN1)C1=C(Cl)C=C2C=CON12 | CC1(c2c(Cl)cc3ccon23)CN1 | false | CC1CC2CCCC2C1C1(C)CC1 | c1cc2ccc(C3CN3)n2o1 | 196.637 | 50.0277 | 2.0041 | 3 | 1 | 22 | 39.49 |
CC12CC(O1)C1NNC(=S)NN=C21 | CC12CC(O1)C1NNC(=S)NN=C12 | false | CC1CCC2C3CC(C)(C3)C2CC1 | S=C1NN=C2C3CC(O3)C2NN1 | 198.251 | 51.1231 | -0.7455 | 4 | 3 | 23 | 57.68 |
OS(=O)(=O)C12CN1C(C#N)C1CC21 | N#CC1C2CC2C2(S(=O)(=O)O)CN12 | false | CCC1C2CC2C2(C(C)(C)C)CC12 | C1C2CN3CC3C12 | 200.219 | 41.9836 | -0.57202 | 4 | 1 | 21 | 81.17 |
CC(C)C(=CC(C)S(C)(=O)=O)C#C | C#CC(=CC(C)S(C)(=O)=O)C(C)C | false | CCC(CC(C)C(C)(C)C)C(C)C | 200.303 | 56.0598 | 1.6351 | 2 | 0 | 29 | 34.14 | |
CC1OC2=C(NC(=N)S2)C(N)C1=C | C=C1C(C)Oc2sc(=N)[nH]c2C1N | false | CC1CC2CC(C)C(C)C(C)C2C1 | C=C1COc2sc(=N)[nH]c2C1 | 197.263 | 50.6828 | 0.89257 | 4 | 3 | 24 | 74.89 |
ClC1=C(C=C)N(C=C1)C1=NOCO1 | C=Cc1c(Cl)ccn1C1=NOCO1 | false | CCC1C(C)CCC1C1CCCC1 | c1ccn(C2=NOCO2)c1 | 198.609 | 49.403 | 1.9079 | 4 | 0 | 20 | 35.75 |
CC=CC1=NN(C)C2C1CS2(=O)=O | CC=CC1=NN(C)C2C1CS2(=O)=O | true | CCCC1CC(C)C2C1CC2(C)C | O=S1(=O)CC2C=NNC21 | 200.263 | 51.0768 | 0.2346 | 4 | 0 | 25 | 49.74 |
NC(=S)N1CCC=CC(NC=O)=N1 | NC(=S)N1CCC=CC(NC=O)=N1 | true | CCCC1CCCCC(C(C)C)C1 | C1=CCCNN=C1 | 198.251 | 53.8831 | -0.4486 | 3 | 2 | 23 | 70.72 |
NS(=O)(=O)CCC(=C)CNCC#N | C=C(CCS(N)(=O)=O)CNCC#N | false | CCCCCC(C)CCC(C)(C)C | 203.267 | 50.2139 | -0.66562 | 4 | 2 | 26 | 95.98 | |
CC(=C)CNNS(=O)(=O)C=CC#N | C=C(C)CNNS(=O)(=O)C=CC#N | false | CCCCC(C)(C)CCCC(C)C | 201.251 | 49.6252 | 0.02378 | 4 | 2 | 24 | 81.99 | |
CC1CC(O)CC1CNNC(N)=S | CC1CC(O)CC1CNNC(N)=S | true | CC(C)CCCC1CC(C)CC1C | C1CCCC1 | 203.311 | 55.8186 | -0.2688 | 3 | 4 | 30 | 70.31 |
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