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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(C(=C)S(O)(=O)=O)C1(C)CN | C=C(C1N(C)C1(C)CN)S(=O)(=O)O | false | CCC1(C)C(C)C1C(C)C(C)(C)C | C1CN1 | 206.267 | 49.699 | -0.5807 | 4 | 2 | 27 | 83.4 |
CNS(=O)(=O)C1CC(C)C2(CC2)N1 | CNS(=O)(=O)C1CC(C)C2(CC2)N1 | true | CCC(C)(C)C1CC(C)C2(CC2)C1 | C1CNC2(C1)CC2 | 204.295 | 50.6492 | 0.0237 | 3 | 2 | 29 | 58.2 |
CC1=C(NC=N)C(C)=C2C=CSN12 | Cc1c(NC=N)c(C)n2sccc12 | false | CCCC1C(C)C2CCCC2C1C | c1cc2ccsn2c1 | 193.275 | 57.1544 | 2.63661 | 3 | 2 | 24 | 40.29 |
O=C1NSC(=N1)C1COCCC1=O | O=C1CCOCC1c1nc(=O)[nH]s1 | false | CC1CCC(C2CCCCC2C)C1 | O=C1CCOCC1c1nc(=O)[nH]s1 | 200.219 | 45.9187 | -0.0956 | 5 | 1 | 21 | 72.05 |
CC1OC(C#C)C2NS(=O)(=O)C12N | C#CC1OC(C)C2(N)C1NS2(=O)=O | false | CCC1CC(C)C2(C)C1CC2(C)C | O=S1(=O)NC2COCC21 | 202.235 | 45.9299 | -1.6365 | 4 | 2 | 23 | 81.42 |
COC1=NC(C#C)C2=C(Cl)C=NN12 | C#CC1N=C(OC)n2ncc(Cl)c21 | false | CCC1CC(CC)C2C(C)CCC12 | C1=NCc2ccnn21 | 195.609 | 48.653 | 1.0749 | 4 | 0 | 19 | 39.41 |
NCC1CC11NC(=S)NOC1CO | NCC1CC12NC(=S)NOC2CO | false | CCC1CCC(C)CC12CC2CC | S=C1NOCC2(CC2)N1 | 203.267 | 50.7206 | -1.526 | 4 | 4 | 26 | 79.54 |
ClC1=C(OCCC#C)SN=C1C#N | C#CCCOc1snc(C#N)c1Cl | false | CCCCCC1CCC(CC)C1C | c1cnsc1 | 212.661 | 50.784 | 2.07028 | 4 | 0 | 18 | 45.91 |
ON=C1C=CSN1C1(CC1O)C=C | C=CC1(n2sccc2=NO)CC1O | false | CCC1CCCC1C1(CC)CC1C | N=c1ccsn1C1CC1 | 198.247 | 48.4533 | 0.4854 | 5 | 2 | 23 | 57.75 |
C=NOC1CNC(=S)NC1=CC=O | C=NOC1CNC(=S)NC1=CC=O | true | CCCC1CCC(C)CC1CCC | C=C1CCNC(=S)N1 | 199.235 | 52.3054 | -0.4523 | 4 | 2 | 22 | 62.72 |
OC1COCOCC#CCS1(=O)=O | O=S1(=O)CC#CCOCOCC1O | false | CC1CCCCCCCCC1(C)C | O=S1(=O)CC#CCOCOCC1 | 206.219 | 44.3406 | -1.2727 | 5 | 1 | 23 | 72.83 |
OCS(=O)(=O)C1NC2C1C=CC2=O | O=C1C=CC2C1NC2S(=O)(=O)CO | false | CCC(C)(C)C1CC2C(C)CCC21 | O=C1C=CC2CNC12 | 203.219 | 44.3543 | -1.596 | 5 | 2 | 22 | 83.47 |
NC(=O)C1OCS(=O)(=O)NC11CC1 | NC(=O)C1OCS(=O)(=O)NC12CC2 | false | CC(C)C1CCC(C)(C)CC12CC2 | O=S1(=O)COCC2(CC2)N1 | 206.223 | 42.9549 | -1.72 | 4 | 2 | 23 | 98.49 |
C=CCC(=CC1CO1)C1=CSC=N1 | C=CCC(=CC1CO1)c1cscn1 | false | CCCC(CC1CC1)C1CCCC1 | C(=CC1CO1)c1cscn1 | 193.271 | 54.645 | 2.5014 | 3 | 0 | 24 | 25.42 |
NC(=S)NC=C1CC(=C)C(CO)O1 | C=C1CC(=CNC(N)=S)OC1CO | false | CCC1CC(CCC(C)C)CC1C | C=C1COC(=C)C1 | 200.263 | 53.7199 | -0.0016 | 3 | 3 | 25 | 67.51 |
CN=C1NS(=O)(=O)C23OCCC2C13 | CN=C1NS(=O)(=O)C23OCCC2C13 | true | CCC1CC(C)(C)C23CCCC2C13 | N=C1NS(=O)(=O)C23OCCC2C13 | 202.235 | 45.6945 | -0.6897 | 4 | 1 | 23 | 67.76 |
CNC1=CC=C(Cl)C2=CC(=O)NN12 | CNc1ccc(Cl)c2cc(=O)[nH]n12 | false | CCC1CCC(C)C2CC(C)CC12 | O=c1cc2ccccn2[nH]1 | 197.625 | 52.5744 | 1.3227 | 3 | 2 | 21 | 49.3 |
CC1(CC=NO1)C1=CSC(=N)N1N | CC1(c2csc(=N)n2N)CC=NO1 | false | CC1CCC(C2(C)CCCC2)C1C | N=c1[nH]c(C2CC=NO2)cs1 | 198.251 | 49.8601 | 0.36417 | 6 | 2 | 23 | 76.39 |
COC(CC1=C(O)N=C(C)S1)C=C | C=CC(Cc1sc(C)nc1O)OC | false | CCC(CC)CC1CC(C)CC1C | c1cscn1 | 199.275 | 53.2138 | 1.90062 | 4 | 1 | 26 | 42.35 |
CC(CNC(=S)NN)=NOC1CC1 | CC(CNC(=S)NN)=NOC1CC1 | true | CCC(C)CCC(C)CCC1CC1 | C1CC1 | 202.283 | 55.1398 | -0.1209 | 4 | 3 | 27 | 71.67 |
ClC1=CNN=C1C1=C(N=CS1)C#C | C#Cc1ncsc1-c1n[nH]cc1Cl | false | CCC1CCCC1C1CCCC1C | c1cc(-c2cncs2)n[nH]1 | 209.661 | 52.6407 | 2.1679 | 3 | 1 | 17 | 41.57 |
OCC1C(CC=O)N1C1=CSN=C1 | O=CCC1C(CO)N1c1cnsc1 | false | CCCC1C(CC)C1C1CCCC1 | c1nscc1N1CC1 | 198.247 | 49.9358 | 0.2816 | 5 | 1 | 23 | 53.2 |
CCC(CN)NC1=NSN=C1OC | CCC(CN)Nc1nsnc1OC | false | CCC(CC)CC1CCCC1CC | c1cnsn1 | 202.283 | 53.2171 | 0.6959 | 6 | 2 | 27 | 73.06 |
CC12C3OC3CS(=O)(=O)C1C2C#N | CC12C(C#N)C1S(=O)(=O)CC1OC12 | false | CCC1C2C(C)(C)CC3CC3C12C | O=S1(=O)CC2OC2C2CC21 | 199.231 | 43.4458 | -0.28952 | 4 | 0 | 22 | 70.46 |
COC(=N)N(C)C(=S)N1CC(N)C1 | COC(=N)N(C)C(=S)N1CC(N)C1 | true | CCC(C)C(C)C(C)C1CC(C)C1 | C1CNC1 | 202.283 | 54.6451 | -0.57283 | 4 | 2 | 27 | 65.58 |
CC12CCC1N(N=CCO2)C(N)=S | CC12CCC1N(C(N)=S)N=CCO2 | false | CC(C)C1CCCCC2(C)CCC12 | C1=NNC2CCC2OC1 | 199.279 | 54.4954 | 0.4691 | 3 | 1 | 26 | 50.85 |
CCC(C)N(C=N)C1=C(N)C=NS1 | CCC(C)N(C=N)c1sncc1N | false | CCC(C)C(CC)C1CCCC1C | c1cnsc1 | 198.295 | 57.5421 | 1.93727 | 4 | 2 | 27 | 66 |
CC1=NN=C2C(=C)NS(=O)(=O)C2=N1 | C=C1NS(=O)(=O)c2nc(C)nnc21 | false | CC1CCC2C(C)CC(C)(C)C2C1 | C=C1NS(=O)(=O)c2ncnnc21 | 198.207 | 43.9195 | -0.55738 | 5 | 1 | 19 | 84.84 |
CS(=O)(=O)C=C1C2NCC2CC1O | CS(=O)(=O)C=C1C(O)CC2CNC12 | false | CC1CC2CCC2C1CC(C)(C)C | C=C1CCC2CNC12 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
NC(=S)N(C=O)C1(CO)CC1C=C | C=CC1CC1(CO)N(C=O)C(N)=S | false | CCC1CC1(CC)C(CC)C(C)C | C1CC1 | 200.263 | 52.8092 | -0.3746 | 3 | 2 | 25 | 66.56 |
OC1=CSC(=N1)C#CC(=C)CC#N | C=C(C#Cc1nc(O)cs1)CC#N | false | CCCC(C)CCC1CCC(C)C1 | c1cscn1 | 190.227 | 50.0268 | 1.67008 | 4 | 1 | 19 | 56.91 |
CCC(C)CC=CC1=NC(=N)SN1 | CCC(C)CC=Cc1nc(=N)s[nH]1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1nc[nH]s1 | 197.307 | 55.4254 | 2.40007 | 3 | 2 | 28 | 52.53 |
CNC(=N)C#CCCC1=NC=CS1 | CNC(=N)C#CCCc1nccs1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 193.275 | 54.9974 | 1.27577 | 3 | 2 | 24 | 48.77 |
COC(=C)C1=C(SC=N1)C(=O)C#N | C=C(OC)c1ncsc1C(=O)C#N | false | CCC(C)C1CCCC1C(C)CC | c1cscn1 | 194.215 | 48.1005 | 1.46648 | 5 | 0 | 19 | 62.98 |
CC1C=NN2CCS(=O)(=O)C(=C)C12 | C=C1C2C(C)C=NN2CCS1(=O)=O | false | CC1CCC2CCC(C)(C)C(C)C12 | C=C1C2CC=NN2CCS1(=O)=O | 200.263 | 51.0768 | 0.2346 | 4 | 0 | 25 | 49.74 |
CNC1C=C(CC1=C)C1=NSC=N1 | C=C1CC(c2ncsn2)=CC1NC | false | CCC1CC(C2CCCC2)CC1C | C=C1CC=C(c2ncsn2)C1 | 193.275 | 54.4907 | 1.4694 | 4 | 1 | 24 | 37.81 |
O=CC1CCC2=C(CC1)SC(=O)N2 | O=CC1CCc2[nH]c(=O)sc2CC1 | false | CCC1CCC2CC(C)CC2CC1 | O=c1[nH]c2c(s1)CCCCC2 | 197.259 | 51.1357 | 1.1303 | 3 | 1 | 24 | 49.93 |
CNCC(C)S(=O)(=O)NC(=N)NC | CNCC(C)S(=O)(=O)NC(=N)NC | true | CCCC(C)C(C)(C)CC(C)CC | 208.287 | 52.2306 | -1.33213 | 4 | 4 | 29 | 94.08 | |
NC1=CC2=C(S1)N=C(O2)C1CCN1 | Nc1cc2oc(C3CCN3)nc2s1 | false | CC1CC2CC(C3CCC3)CC2C1 | c1cc2oc(C3CCN3)nc2s1 | 195.247 | 51.6591 | 1.5059 | 5 | 2 | 22 | 64.08 |
O=C1NC2=C(CCOC=C2C#C)S1 | C#CC1=COCCc2sc(=O)[nH]c21 | false | CCC1CCCCC2CC(C)CC12 | O=c1[nH]c2c(s1)CCOC=C2 | 193.227 | 51.4057 | 0.9832 | 3 | 1 | 20 | 42.09 |
O=CC1(CNS1(=O)=O)N1CCC1=O | O=CC1(N2CCC2=O)CNS1(=O)=O | false | CCC1(C2CCC2C)CCC1(C)C | O=C1CCN1C1CNS1(=O)=O | 204.207 | 42.0475 | -1.9531 | 4 | 1 | 21 | 83.55 |
CCC(CO)C(C)C(=O)NC(N)=S | CCC(CO)C(C)C(=O)NC(N)=S | true | CCC(CC)C(C)C(C)CC(C)C | 204.295 | 54.9589 | 0.0008 | 3 | 3 | 29 | 75.35 | |
CNCC1CC2(C1)ONC(=S)NO2 | CNCC1CC2(C1)ONC(=S)NO2 | true | CCCC1CC2(CCC(C)CC2)C1 | S=C1NOC2(CCC2)ON1 | 203.267 | 50.4211 | -0.347 | 4 | 3 | 26 | 54.55 |
CN=CN1OC(CC1=N)S(O)(=O)=O | CN=CN1OC(S(=O)(=O)O)CC1=N | false | CCCC1CC(C(C)(C)C)CC1C | N=C1CCON1 | 207.211 | 45.0203 | -0.52703 | 5 | 2 | 22 | 103.05 |
CC(OC(N)=N)C1=C(CO)SC=C1 | CC(OC(=N)N)c1ccsc1CO | false | CCC1CCCC1C(C)CC(C)C | c1ccsc1 | 200.263 | 51.6559 | 1.21147 | 4 | 3 | 25 | 79.33 |
CN1C(C)=C2SC(SC2=C1N)=NO | Cc1c2sc(=NO)sc2c(N)n1C | false | CCC1CC2C(C)C(C)C(C)C2C1 | N=c1sc2c[nH]cc2s1 | 215.303 | 55.1719 | 1.48182 | 6 | 2 | 22 | 63.54 |
CC1=NOC(CC2=CSN=C2)C1=C | C=C1C(C)=NOC1Cc1cnsc1 | false | CC1CCC(CC2CCCC2)C1C | C=C1C=NOC1Cc1cnsc1 | 194.259 | 52.94 | 2.0165 | 4 | 0 | 23 | 34.48 |
CC1=NN=CC2=C(C1)SN=C2NO | CC1=NN=Cc2c(NO)nsc2C1 | false | CCC1CCC2CC(C)CCCC12 | C1=NN=Cc2cnsc2C1 | 196.235 | 51.9302 | 1.2951 | 6 | 2 | 21 | 69.87 |
CN1C2C3CN3CC2(CN)NC1=S | CN1C(=S)NC2(CN)CN3CC3C12 | false | CCC12CC(C)C(C)C1C1CC1C2 | S=C1NC2CN3CC3C2N1 | 198.295 | 54.4311 | -1.4298 | 3 | 2 | 27 | 44.3 |
O=C1SC2=CN1OCC1CC(C2)O1 | O=c1sc2cn1OCC1CC(C2)O1 | false | CC1CC2CC3CC(CCC1C2)C3 | O=c1sc2cn1OCC1CC(C2)O1 | 199.231 | 47.008 | 0.052 | 5 | 0 | 22 | 40.46 |
NC12CC1CN1C(C2)=CSC1=NO | NC12Cc3csc(=NO)n3CC1C2 | false | CCC1CCC2CC3(C)CC3CC12 | N=c1scc2n1CC1CC1C2 | 197.263 | 48.3879 | 0.113 | 5 | 2 | 24 | 63.54 |
CC(C)C(C)C1(CN1)S(=O)(=O)NO | CC(C)C(C)C1(S(=O)(=O)NO)CN1 | false | CCC(C)(C)C1(C(C)C(C)C)CC1 | C1CN1 | 208.283 | 48.5777 | -0.1134 | 4 | 3 | 29 | 88.34 |
CCC1C(=CNS1(=O)=O)C1CC1O | CCC1C(C2CC2O)=CNS1(=O)=O | false | CCC1C(C2CC2C)CCC1(C)C | O=S1(=O)CC(C2CC2)=CN1 | 203.263 | 48.3313 | -0.0373 | 3 | 2 | 26 | 66.4 |
CC(C)CN1C(C)C(C=O)S1(=O)=O | CC(C)CN1C(C)C(C=O)S1(=O)=O | true | CCC1C(C)C(CC(C)C)C1(C)C | O=S1(=O)CCN1 | 205.279 | 49.7778 | 0.2438 | 3 | 0 | 28 | 54.45 |
NC1C2CS(=O)(=O)OC=CC(N)C12 | NC1C=COS(=O)(=O)CC2C(N)C12 | false | CC1CCCC(C)(C)CC2C(C)C12 | O=S1(=O)CC2CC2CC=CO1 | 204.251 | 46.9426 | -1.2393 | 5 | 2 | 25 | 95.41 |
CCC1=NSC2=C1C1COC2C1O | CCc1nsc2c1C1COC2C1O | false | CCC1CCC2C3CCC(C3C)C12 | c1nsc2c1C1COC2C1 | 197.259 | 48.9328 | 1.2349 | 4 | 1 | 24 | 42.35 |
CC1=CCNN=C2SC(CN)=CN12 | CC1=CCNN=C2SC(CN)=CN12 | true | CCC1CC2CCCCC(C)C2C1 | C1=CN2C=CSC2=NNC1 | 196.279 | 55.7621 | 0.6133 | 5 | 2 | 25 | 53.65 |
CCC1OC=CC1C(C)NC(N)=S | CCC1OC=CC1C(C)NC(N)=S | true | CCC1CCCC1C(C)CC(C)C | C1=COCC1 | 200.307 | 57.1771 | 1.1468 | 2 | 2 | 29 | 47.28 |
CC1=CC(C)(N)CC2=C1SC(=O)N2 | CC1=CC(C)(N)Cc2[nH]c(=O)sc21 | false | CC1CC2CC(C)(C)CC(C)C2C1 | O=c1[nH]c2c(s1)C=CCC2 | 196.275 | 54.8871 | 1.1132 | 3 | 2 | 25 | 58.88 |
CC1(C)C(N)C2NCC2NS1(=O)=O | CC1(C)C(N)C2NCC2NS1(=O)=O | true | CC1C2CCC2CC(C)(C)C1(C)C | O=S1(=O)CCC2NCC2N1 | 205.283 | 49.6886 | -1.6343 | 4 | 3 | 28 | 84.22 |
C1CC11C#CCC#CC2=CC=C1S2 | C1#Cc2ccc(s2)C2(C#CC1)CC2 | false | C1CCC2CCC(C2)C2(CC1)CC2 | C1#Cc2ccc(s2)C2(C#CC1)CC2 | 184.263 | 54.502 | 2.5383 | 1 | 0 | 21 | 0 |
OC1=CSC(=NOCC=O)N1C=C | C=Cn1c(O)csc1=NOCC=O | false | CCCCCC1CCC(C)C1CC | N=c1[nH]ccs1 | 200.219 | 47.9398 | 0.3869 | 6 | 1 | 21 | 63.82 |
O=CC(CC#C)CS(=O)(=O)C1CC1 | C#CCC(C=O)CS(=O)(=O)C1CC1 | false | CCCC(CC)CC(C)(C)C1CC1 | C1CC1 | 200.259 | 49.8128 | 0.402 | 3 | 0 | 25 | 51.21 |
CC=CC(=N)N(C)CC1=CSC=N1 | CC=CC(=N)N(C)Cc1cscn1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 195.291 | 56.1217 | 2.12827 | 3 | 1 | 26 | 39.98 |
CC1=COC2=C(N=C(N)S2)N=C1C | CC1=COc2sc(N)nc2N=C1C | false | CC1CC2CCC(C)C(C)CC2C1 | C1=COc2scnc2N=C1 | 195.247 | 53.6804 | 2.1139 | 5 | 1 | 22 | 60.5 |
NC=C(C=O)C1=CNC(S1)=NC=N | N=CN=c1[nH]cc(C(C=O)=CN)s1 | false | CCCC1CCC(C(CC)CC)C1 | N=c1[nH]ccs1 | 196.235 | 51.2448 | 0.08247 | 4 | 3 | 21 | 95.09 |
CC1ON2SC(C)=NC2=NC2CC12 | CC1=NC2=NC3CC3C(C)ON2S1 | false | CC1CC2CC(C)C3CC3CC2C1 | C1=NC2=NC3CC3CON2S1 | 197.263 | 52.416 | 1.4468 | 5 | 0 | 24 | 37.19 |
CC(N)C1=C(N)C=C(CNN=C)S1 | C=NNCc1cc(N)c(C(C)N)s1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1ccsc1 | 198.295 | 57.7225 | 1.0552 | 5 | 3 | 27 | 76.43 |
CCN1C(=S)NC(=N)C1(C)CC=C | C=CCC1(C)C(=N)NC(=S)N1CC | false | CCCC1(C)C(C)CC(C)C1CC | N=C1CNC(=S)N1 | 197.307 | 59.0594 | 1.50847 | 2 | 2 | 28 | 39.12 |
C=CCC1N2CS(=O)(=O)CC12C#N | C=CCC1N2CS(=O)(=O)CC12C#N | true | CCCC1C2CC(C)(C)CC12CC | O=S1(=O)CC2CN2C1 | 198.247 | 47.4388 | -0.10502 | 4 | 0 | 23 | 60.94 |
CCC1C(N1CCC=O)S(N)(=O)=O | CCC1C(S(N)(=O)=O)N1CCC=O | false | CCCCC1C(CC)C1C(C)(C)C | C1CN1 | 206.267 | 48.3612 | -0.7158 | 4 | 1 | 27 | 80.24 |
CC1C(CCN)OCON1C(N)=S | CC1C(CCN)OCON1C(N)=S | true | CCCC1CCCC(C(C)C)C1C | C1COCON1 | 205.283 | 52.5828 | -0.4428 | 4 | 2 | 28 | 73.74 |
CC(O)C1=C2SC=C(O)N2C(=O)N1 | CC(O)c1[nH]c(=O)n2c(O)csc12 | false | CC(C)C1CC(C)C2C(C)CCC12 | O=c1[nH]cc2sccn12 | 200.219 | 48.1933 | 0.448 | 5 | 3 | 21 | 77.73 |
CC1COC=CC2=C(O)N=C(N1)S2 | CC1COC=Cc2sc(nc2O)N1 | false | CC1CCCCC2CC(C1)CC2C | C1=Cc2cnc(s2)NCCO1 | 198.247 | 51.8495 | 1.65 | 5 | 2 | 23 | 54.38 |
CC#CC(=C)N1N(C)CCS1(=O)=O | C=C(C#CC)N1N(C)CCS1(=O)=O | false | CCCC(C)C1C(C)CCC1(C)C | O=S1(=O)CCNN1 | 200.263 | 50.8458 | 0.0156 | 3 | 0 | 25 | 40.62 |
OCC1NC11C2C3NC1S(=O)(=O)C23 | O=S1(=O)C2C3NC1C1(NC1CO)C32 | false | CCC1CC12C1C3CC2C(C)(C)C31 | O=S1(=O)C2C3NC1C1(CN1)C32 | 202.235 | 43.65 | -2.586 | 5 | 3 | 23 | 88.34 |
OC1=CSC(=C1)C1OC=CC(=C)O1 | C=C1C=COC(c2cc(O)cs2)O1 | false | CC1CCCC(C2CCC(C)C2)C1 | C=C1C=COC(c2cccs2)O1 | 196.227 | 49.1748 | 2.5265 | 4 | 1 | 21 | 38.69 |
ON1C=C(OC=C)C(=C)CNC1=S | C=COC1=CN(O)C(=S)NCC1=C | false | CCCC1CC(C)C(C)CCC1C | C=C1C=CNC(=S)NC1 | 198.247 | 52.7312 | 1.1234 | 3 | 2 | 23 | 44.73 |
O=CC=CC1=CN2CCON=C2S1 | O=CC=CC1=CN2CCON=C2S1 | true | CCCCC1CC2CCCCC2C1 | C1=CN2CCON=C2S1 | 196.231 | 50.971 | 0.9329 | 5 | 0 | 21 | 41.9 |
CC(O)C(=C)C=CN1CCNC1=S | C=C(C=CN1CCNC1=S)C(C)O | false | CC(C)C(C)CCC1CCCC1C | S=C1NCCN1 | 198.291 | 57.2675 | 0.6272 | 2 | 2 | 27 | 35.5 |
CC#CC#CCC1=NSC(N1)=NN | CC#CC#CCc1nsc(=NN)[nH]1 | false | CCCCCCC1CCC(CC)C1 | N=c1[nH]cns1 | 192.247 | 51.1451 | -0.1852 | 4 | 2 | 21 | 67.06 |
C=C1CC2C3C1C2(NS3(=O)=O)C#N | C=C1CC2C3C1C2(C#N)NS3(=O)=O | false | CCC12CC(C)(C)C3C1CC(C)C32 | C=C1CC2C3NS(=O)(=O)C2C13 | 196.231 | 44.9245 | -0.24372 | 3 | 1 | 21 | 69.96 |
NC1C(COC=O)C1CS(N)(=O)=O | NC1C(COC=O)C1CS(N)(=O)=O | true | CCCCC1C(C)C1CC(C)(C)C | C1CC1 | 208.239 | 44.9456 | -1.9788 | 5 | 2 | 25 | 112.48 |
CC1=CN=C(C1=CO)S(=O)(=O)C=C | C=CS(=O)(=O)C1=NC=C(C)C1=CO | false | CCC1C(C)CCC1C(C)(C)CC | C=C1C=CN=C1 | 199.231 | 51.0206 | 1.3025 | 4 | 1 | 22 | 66.73 |
CNC(=S)NCC1C2COCC1N2 | CNC(=S)NCC1C2COCC1N2 | true | CCC(C)CCC1C2CCCC1C2 | C1OCC2CC1N2 | 201.295 | 54.6811 | -0.9329 | 3 | 3 | 28 | 45.32 |
NC1=C(Cl)C2=C(N1)C(CC=C2)C=C | C=CC1CC=Cc2c1[nH]c(N)c2Cl | false | CCC1CCCC2C(C)C(C)CC12 | C1=Cc2cc[nH]c2CC1 | 194.665 | 56.8041 | 2.9368 | 1 | 2 | 24 | 41.81 |
CN1CCC(NS(=O)(=O)C1=N)C#N | CN1CCC(C#N)NS(=O)(=O)C1=N | false | CCC1CCC(C)C(C)C(C)(C)C1 | N=C1NCCCNS1(=O)=O | 202.239 | 46.4302 | -0.93175 | 4 | 2 | 23 | 97.05 |
CC(C)C=CN1OC(N)=C(Cl)C1=O | CC(C)C=Cn1oc(N)c(Cl)c1=O | false | CC(C)CCC1CC(C)C(C)C1C | O=c1cco[nH]1 | 202.641 | 52.5584 | 1.8036 | 4 | 1 | 24 | 61.16 |
CCC1N=C2SC=C(O)N2C2CC12 | CCC1N=C2SC=C(O)N2C2CC12 | true | CCC1CC2CCC(C)C2C2CC12 | C1=CN2C(=NCC3CC32)S1 | 196.275 | 53.5508 | 1.9288 | 4 | 1 | 25 | 35.83 |
COCC1CC(C=C)C2=C1C=NS2 | C=CC1CC(COC)c2cnsc21 | false | CCCC1CC(CC)C2CCCC12 | c1nsc2c1CCC2 | 195.287 | 54.286 | 2.5464 | 3 | 0 | 26 | 22.12 |
CC1=CC2(C)NC2C(=O)NS1(=O)=O | CC1=CC2(C)NC2C(=O)NS1(=O)=O | true | CC1CC(C)(C)C(C)CC2(C)CC12 | O=C1NS(=O)(=O)C=CC2NC12 | 202.235 | 46.1482 | -0.9197 | 4 | 2 | 23 | 85.18 |
CNCC1CC(C=C)=CS(=O)(=O)O1 | C=CC1=CS(=O)(=O)OC(CNC)C1 | false | CCCC1CC(CC)CC(C)(C)C1 | O=S1(=O)C=CCCO1 | 203.263 | 50.6165 | 0.3944 | 4 | 1 | 26 | 55.4 |
CCNN1C2CCC2C(C)S1(=O)=O | CCNN1C2CCC2C(C)S1(=O)=O | true | CCCC1C2CCC2C(C)C1(C)C | O=S1(=O)CC2CCC2N1 | 204.295 | 50.4095 | 0.3234 | 3 | 1 | 29 | 49.41 |
C=CC1C(CN2C(=N)SN=C12)C#N | C=CC1c2nsc(=N)n2CC1C#N | false | CCC1CC2C(C)CCC2C1CC | N=c1snc2n1CCC2 | 192.247 | 47.9997 | 0.84705 | 5 | 1 | 21 | 65.46 |
CC1(CO)CC2CONC(=S)N2C1 | CC1(CO)CC2CONC(=S)N2C1 | true | CCC1(C)CC2CCCC(C)C2C1 | S=C1NOCC2CCCN12 | 202.279 | 51.9895 | -0.121 | 3 | 2 | 27 | 44.73 |
CCNC(=S)NNCCCON=C | C=NOCCCNNC(=S)NCC | false | CCCCCCCCC(C)CCC | 204.299 | 57.5311 | -0.0027 | 4 | 3 | 29 | 57.68 | |
NC=C1COCCC#CCS1(=O)=O | NC=C1COCCC#CCS1(=O)=O | true | CCC1CCCCCCCC1(C)C | C=C1COCCC#CCS1(=O)=O | 201.247 | 49.2692 | -0.375 | 4 | 1 | 24 | 69.39 |
CC1=NC2=C(S1)C=CC2(N)CCN | Cc1nc2c(s1)C=CC2(N)CCN | false | CCCC1(C)CCC2CC(C)CC21 | C1=Cc2scnc2C1 | 195.291 | 55.4218 | 0.98112 | 4 | 2 | 26 | 64.93 |
CCC1=CSC2=C1CON=CCN2 | CCc1csc2c1CON=CCN2 | false | CCC1CCC2CCCCCCC12 | C1=NOCc2ccsc2NC1 | 196.275 | 55.4677 | 2.2384 | 4 | 1 | 25 | 33.62 |
CC=C1CCC2=CN=C(S2)N=CN1 | CC=C1CCc2cnc(s2)N=CN1 | false | CCC1CCCC2CCC(CC1)C2 | C=C1CCc2cnc(s2)N=CN1 | 193.275 | 55.4797 | 2.2425 | 4 | 1 | 24 | 37.28 |
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