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=NOCC2(CCC2O)S1(=O)=O | CC1=NOCC2(CCC2O)S1(=O)=O | true | CC1CCCC2(CCC2C)C1(C)C | O=S1(=O)C=NOCC12CCC2 | 205.235 | 45.9526 | -0.3417 | 5 | 1 | 24 | 75.96 |
CCC1=CCC2=C1C(O)=C(CN)S2 | CCC1=CCc2sc(CN)c(O)c21 | false | CCC1CC2CCC(CC)C2C1C | C1=Cc2ccsc2C1 | 195.287 | 55.8472 | 2.2619 | 3 | 2 | 26 | 46.25 |
COC1=C(Cl)C2=C(NCCN2)N1C | COc1c(Cl)c2c(n1C)NCCN2 | false | CCC1C(C)C2CCCCC2C1C | c1cc2c([nH]1)NCCN2 | 201.657 | 53.9544 | 1.5245 | 4 | 2 | 25 | 38.22 |
CN1C=C(C)N(OS1(=O)=O)C(C)=N | CC(=N)N1OS(=O)(=O)N(C)C=C1C | false | CC(C)C1CC(C)(C)C(C)CC1C | O=S1(=O)NC=CNO1 | 205.239 | 46.7645 | 0.26867 | 4 | 1 | 24 | 73.7 |
N=C1C=CC2=CC=CS(=O)(=O)ON12 | N=C1C=CC2=CC=CS(=O)(=O)ON12 | true | CC1CCC2CCCC(C)(C)CC12 | N=C1C=CC2=CC=CS(=O)(=O)ON12 | 198.203 | 45.9335 | 0.50807 | 4 | 1 | 19 | 70.46 |
CC1=CC(=CC2CC12C)S(N)(=O)=O | CC1=CC(S(N)(=O)=O)=CC2CC12C | false | CC1CC(C(C)(C)C)CC2CC12C | C1=CC2CC2C=C1 | 199.275 | 51.1612 | 1.1449 | 2 | 1 | 26 | 60.16 |
CN1C=COC(C)=CCOS1(=O)=O | CC1=CCOS(=O)(=O)N(C)C=CO1 | false | CC1CCCC(C)C(C)(C)CCC1 | O=S1(=O)NC=COC=CCO1 | 205.235 | 46.6168 | 0.5848 | 4 | 0 | 24 | 55.84 |
CC1(C2OC2C2OCC12)S(C)(=O)=O | CC1(S(C)(=O)=O)C2COC2C2OC21 | false | CC(C)(C)C1(C)C2CCC2C2CC21 | C1OC2C1CC1OC12 | 204.247 | 45.1398 | -0.4143 | 4 | 0 | 25 | 55.9 |
CC(O)C1=CC=C(NC(N)=S)N1N | CC(O)c1ccc(NC(N)=S)n1N | false | CC(C)CC1CCC(C(C)C)C1C | c1cc[nH]c1 | 200.267 | 55.6243 | -0.0893 | 4 | 4 | 25 | 89.23 |
OCCOCC(=C)OC1=CC=NS1 | C=C(COCCO)Oc1ccns1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 201.247 | 49.7868 | 1.0445 | 5 | 1 | 24 | 51.58 |
CC1(C)NC(=O)CC1NS(C)(=O)=O | CC1(C)NC(=O)CC1NS(C)(=O)=O | true | CC1CC(CC(C)(C)C)C(C)(C)C1 | O=C1CCCN1 | 206.267 | 48.6062 | -0.7973 | 3 | 2 | 27 | 75.27 |
CC1=C(CCNN=C)C(O)=C(O)S1 | C=NNCCc1c(C)sc(O)c1O | false | CCCCCC1C(C)CC(C)C1C | c1ccsc1 | 200.263 | 53.6413 | 1.21542 | 5 | 3 | 25 | 64.85 |
COC(=CC1=CSC(=C1)C#C)C#C | C#CC(=Cc1csc(C#C)c1)OC | false | CCC(CC)CC1CCC(CC)C1 | c1ccsc1 | 188.251 | 56.073 | 2.3499 | 2 | 0 | 21 | 9.23 |
CC(C1=CSC=N1)C(O)(C#C)C#N | C#CC(O)(C#N)C(C)c1cscn1 | false | CCC(C)(CC)C(C)C1CCCC1 | c1cscn1 | 192.243 | 49.9248 | 1.13448 | 4 | 1 | 21 | 56.91 |
CCC1(CC2=C(O)C(O)=CS2)CN1 | CCC1(Cc2scc(O)c2O)CN1 | false | CCC1(CC2CCC(C)C2C)CC1 | c1csc(CC2CN2)c1 | 199.275 | 52.3773 | 1.4538 | 4 | 3 | 26 | 62.4 |
S=C1NCC=CC2=C(C=CN12)C#C | C#Cc1ccn2c1C=CCNC2=S | false | CCC1CCC2C(C)CCCCC12 | S=C1NCC=Cc2cccn21 | 188.255 | 57.3997 | 1.2188 | 2 | 1 | 21 | 16.96 |
CC1N2C=C(O)C(Cl)=C2C(O)C1=O | CC1C(=O)C(O)c2c(Cl)c(O)cn21 | false | CC1CC2C(C)C(C)C(C)C2C1C | O=C1Cc2cccn2C1 | 201.609 | 45.7846 | 1.0242 | 4 | 2 | 21 | 62.46 |
CC12CC1N(C=C2C#C)S(C)(=O)=O | C#CC1=CN(S(C)(=O)=O)C2CC12C | false | CCC1CC(C(C)(C)C)C2CC12C | C1=CC2CC2N1 | 197.259 | 50.1108 | 0.5573 | 2 | 0 | 24 | 37.38 |
NC(=N)CC(O)=CC1=C(Cl)C=CO1 | N=C(N)CC(O)=Cc1occc1Cl | false | CC(C)CC(C)CC1CCCC1C | c1ccoc1 | 200.625 | 50.8549 | 2.15797 | 3 | 3 | 22 | 83.24 |
CC1(C)COC(=N)NC(=O)S1(=O)=O | CC1(C)COC(=N)NC(=O)S1(=O)=O | true | CC1CCC(C)(C)C(C)(C)C(C)C1 | N=C1NC(=O)S(=O)(=O)CCO1 | 206.223 | 45.2092 | -0.14563 | 5 | 2 | 23 | 96.32 |
NC12CC1ON(C2C#C)C(=S)NO | C#CC1N(C(=S)NO)OC2CC21N | false | CCC(C)C1CC2CC2(C)C1CC | C1NOC2CC12 | 199.235 | 48.3886 | -1.0311 | 4 | 3 | 22 | 70.75 |
OCC1(C=C)C2ON=CS(=O)(=O)C12 | C=CC1(CO)C2ON=CS(=O)(=O)C21 | false | CCC1(CC)C2CCCC(C)(C)C21 | O=S1(=O)C=NOC2CC21 | 203.219 | 45.7886 | -0.7098 | 5 | 1 | 22 | 75.96 |
ON1C(=C)CN=C1OS(=O)(=O)C#C | C#CS(=O)(=O)OC1=NCC(=C)N1O | false | CCC(C)(C)CC1CCC(C)C1C | C=C1CN=CN1 | 202.191 | 43.9053 | -0.502 | 6 | 1 | 19 | 79.2 |
O=C1OC2=NC=CN2C2=NSC=C12 | O=c1oc2nccn2c2nscc12 | false | CC1CC2CCCC2C2CCCC12 | O=c1oc2nccn2c2nscc12 | 193.187 | 46.906 | 0.8972 | 6 | 0 | 16 | 60.4 |
CN1C2C(N)C2COC(=N)NC1=S | CN1C(=S)NC(=N)OCC2C(N)C21 | false | CC1CCC2C(C)C2C(C)C(C)C1 | N=C1NC(=S)NC2CC2CO1 | 200.267 | 52.4288 | -0.91663 | 4 | 3 | 25 | 74.37 |
CC(C1CCN1)N1C=C(N)SC1=O | CC(C1CCN1)n1cc(N)sc1=O | false | CC1CC(C)C(C(C)C2CCC2)C1 | O=c1sccn1CC1CCN1 | 199.279 | 54.1101 | 0.4149 | 5 | 2 | 26 | 60.05 |
CN(C=N)C(C=CCO)S(O)(=O)=O | CN(C=N)C(C=CCO)S(=O)(=O)O | false | CCCCC(C(C)CC)C(C)(C)C | 208.239 | 48.1091 | -0.71233 | 4 | 3 | 25 | 101.69 | |
CC12CC(N1)C=NN=CCS2(=O)=O | CC12CC(C=NN=CCS1(=O)=O)N2 | false | CC1(C)CCCCCC2CC1(C)C2 | O=S1(=O)CC=NN=CC2CC1N2 | 201.251 | 50.7165 | -0.4505 | 5 | 1 | 24 | 70.89 |
CS(=O)(=O)N1C2CC(C(=O)C2)C1=C | C=C1C2CC(CC2=O)N1S(C)(=O)=O | false | CC1CC2CC1C(C)C2C(C)(C)C | C=C1NC2CC(=O)C1C2 | 201.247 | 47.3418 | 0.123 | 3 | 0 | 24 | 54.45 |
CC1NC2C(N)COS(=O)(=O)C12N | CC1NC2C(N)COS(=O)(=O)C12N | true | CC1CCC(C)(C)C2(C)C(C)CC12 | O=S1(=O)OCCC2NCC21 | 207.255 | 46.1513 | -2.311 | 6 | 3 | 26 | 107.44 |
CNCC(C(O)CO)C1=CC=CS1 | CNCC(c1cccs1)C(O)CO | false | CCCC(C(C)CC)C1CCCC1 | c1ccsc1 | 201.291 | 54.0793 | 0.4043 | 4 | 3 | 28 | 52.49 |
CC1=C(C#C)C(=N)C(Cl)=C(O)C=C1 | C#Cc1c(C)ccc(O)c(Cl)c1=N | false | CCC1C(C)CCC(C)C(C)C1C | N=c1cccccc1 | 193.633 | 51.6435 | 1.81479 | 2 | 2 | 21 | 44.08 |
S=C1NCC2CNCCC22CC2N1 | S=C1NCC2CNCCC23CC3N1 | false | CC1CCC2CCCCC23CC3C1 | S=C1NCC2CNCCC23CC3N1 | 197.307 | 55.5511 | -0.1677 | 2 | 3 | 28 | 36.09 |
O=S1(=O)NCCC(=CN1)C1CCO1 | O=S1(=O)NC=C(C2CCO2)CCN1 | false | CC1(C)CCCC(C2CCC2)CC1 | O=S1(=O)NC=C(C2CCO2)CCN1 | 204.251 | 47.1152 | -0.5131 | 3 | 2 | 25 | 67.43 |
COC1=NC(=CS1)C1=NN=CN1C | COc1nc(-c2nncn2C)cs1 | false | CCC1CCC(C2CCCC2C)C1 | c1nnc(-c2cscn2)[nH]1 | 196.235 | 48.663 | 0.9472 | 6 | 0 | 21 | 52.83 |
CC(=C)C1C(C#N)N2CC2S1(=O)=O | C=C(C)C1C(C#N)N2CC2S1(=O)=O | false | CCC1C2CC2C(C)(C)C1C(C)C | O=S1(=O)CCN2CC21 | 198.247 | 47.4168 | -0.10662 | 4 | 0 | 23 | 60.94 |
CC1NC1CCNCS(=O)(=O)CO | CC1NC1CCNCS(=O)(=O)CO | true | CCC(C)(C)CCCCC1CC1C | C1CN1 | 208.283 | 49.878 | -1.3515 | 5 | 3 | 29 | 88.34 |
C=CC(C#C)C1=C2SN=NC2=NS1 | C#CC(C=C)c1snc2nnsc12 | false | CCC(CC)C1CCC2CCCC21 | c1snc2nnsc12 | 207.283 | 54.858 | 2.0506 | 5 | 0 | 18 | 38.67 |
OS(=O)(=O)C1CC2NC2C1CC#N | N#CCC1C2NC2CC1S(=O)(=O)O | false | CCCC1C2CC2CC1C(C)(C)C | C1CC2NC2C1 | 202.235 | 44.3853 | -0.48322 | 4 | 2 | 23 | 100.1 |
CC1=NC(OCCCC=NO)=CS1 | Cc1nc(OCCCC=NO)cs1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 200.263 | 51.8585 | 2.07052 | 5 | 1 | 25 | 54.71 |
CN(C)C1=CC2=C(CCC(=C)C2)S1 | C=C1CCc2sc(N(C)C)cc2C1 | false | CC1CCC2CC(C(C)C)CC2C1 | C=C1CCc2sccc2C1 | 193.315 | 59.811 | 2.859 | 2 | 0 | 28 | 3.24 |
O=S1(=O)CNCC1=COCCC#N | N#CCCOC=C1CNCS1(=O)=O | false | CCCCCCC1CCCC1(C)C | C=C1CNCS1(=O)=O | 202.235 | 46.0545 | -0.26642 | 5 | 1 | 23 | 79.19 |
OC1CS(=O)(=O)N2C=CCC3CC123 | O=S1(=O)CC(O)C23CC2CC=CN31 | false | CC1CC(C)(C)C2CCCC3CC132 | O=S1(=O)CCC23CC2CC=CN31 | 201.247 | 46.2276 | -0.3312 | 3 | 1 | 24 | 57.61 |
O=CC1C2=NNC11CC2S(=O)(=O)C1 | O=CC1C2=NNC13CC2S(=O)(=O)C3 | false | CCC1C2CCC13CC2C(C)(C)C3 | O=S1(=O)CC23CC(=NN2)C1C3 | 200.219 | 45.0475 | -1.2998 | 5 | 1 | 21 | 75.6 |
CC1CC2(C)NC2C1=CNC(N)=S | CC1CC2(C)NC2C1=CNC(N)=S | true | CC(C)CCC1C(C)CC2(C)CC12 | C=C1CCC2NC12 | 197.307 | 57.1138 | 0.4738 | 2 | 3 | 28 | 59.99 |
NC1CNS(=O)(=O)C2=C1C(=O)N=C2 | NC1CNS(=O)(=O)C2=C1C(=O)N=C2 | true | CC1CCC2C1C(C)CCC2(C)C | O=C1N=CC2=C1CCNS2(=O)=O | 201.207 | 45.4229 | -1.8882 | 4 | 2 | 20 | 101.62 |
O=S1(=O)CN=CN2CC3CC12CN3 | O=S1(=O)CN=CN2CC3CC21CN3 | false | CC1(C)CCCC2CC3CCC21C3 | O=S1(=O)CN=CN2CC3CC21CN3 | 201.251 | 48.1235 | -1.2256 | 5 | 1 | 24 | 61.77 |
CC(C=NNC1=NSC=C1)C1CO1 | CC(C=NNc1ccsn1)C1CO1 | false | CC(CCCC1CCCC1)C1CC1 | C(CC1CO1)=NNc1ccsn1 | 197.263 | 53.1327 | 1.5757 | 5 | 1 | 24 | 49.81 |
CN=C(NN=CC=C)C1=CN=CS1 | C=CC=NNC(=NC)c1cncs1 | false | CCCCCC(CC)C1CCCC1 | c1cscn1 | 194.263 | 56.3997 | 1.2809 | 4 | 1 | 23 | 49.64 |
CC1CC2=C3SC(N)=CN3N=C2N1 | CC1Cc2c(nn3cc(N)sc23)N1 | false | CC1CC2CC3CC(C)CC3C2C1 | c1cn2nc3c(c2s1)CCN3 | 194.263 | 54.2701 | 1.3345 | 5 | 2 | 23 | 55.35 |
CCNNS(=O)(=O)C1NC1CC#C | C#CCC1NC1S(=O)(=O)NNCC | false | CCCCC(C)(C)C1CC1CCC | C1CN1 | 203.267 | 49.8939 | -1.2485 | 4 | 3 | 26 | 80.14 |
CC1C2CC(C)(N2)C(N)=CS1(=O)=O | CC1C2CC(C)(N2)C(N)=CS1(=O)=O | true | CC1C2CC(C)(C2)C(C)CC1(C)C | O=S1(=O)C=CC2CC(C1)N2 | 202.279 | 50.5979 | -0.276 | 4 | 2 | 27 | 72.19 |
C=C(CCC=CC1=CSC=N1)C#C | C#CC(=C)CCC=Cc1cscn1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 189.283 | 58.355 | 3.1259 | 2 | 0 | 24 | 12.89 |
CC(O)C(=C)NC(=S)NC=NC=N | C=C(NC(=S)NC=NC=N)C(C)O | false | CCCCCC(C)CC(C)C(C)C | 200.267 | 56.9659 | -0.01963 | 3 | 4 | 25 | 80.5 | |
CC1CC2C(C)C3=C(Cl)C=CN3N12 | CC1c2c(Cl)ccn2N2C(C)CC12 | false | CC1CCC2C1C(C)C1CC(C)C12 | c1cc2n(c1)N1CCC1C2 | 196.681 | 53.941 | 2.3574 | 2 | 0 | 26 | 8.17 |
ON=C1CCN=C1NS(=O)(=O)C=O | O=CS(=O)(=O)NC1=NCCC1=NO | false | CCC1CCCC1CC(C)(C)CC | N=C1C=NCC1 | 205.195 | 44.9465 | -1.2716 | 6 | 2 | 20 | 108.19 |
NN=C1SN=C2N1C(CC2=C)C=C | C=CC1CC(=C)c2nsc(=NN)n21 | false | CCC1CCC2C(C)CC(CC)C12 | C=C1CCn2c1nsc2=N | 194.263 | 52.7394 | 0.863 | 5 | 1 | 23 | 56.2 |
CCC1(CC2=CSN=C2N1)C(N)=O | CCC1(C(N)=O)Cc2csnc2N1 | false | CCC1(C(C)C)CC2CCCC2C1 | c1snc2c1CCN2 | 197.263 | 51.6571 | 0.7452 | 4 | 2 | 24 | 68.01 |
CC1=C(NCC(C=C)=NO)SN=N1 | C=CC(CNc1snnc1C)=NO | false | CCC(CC)CCC1CCCC1C | c1csnn1 | 198.251 | 52.5542 | 1.27462 | 6 | 2 | 23 | 70.4 |
CC(N)CN1NC(C)C=CS1(=O)=O | CC(N)CN1NC(C)C=CS1(=O)=O | true | CC(C)CC1CC(C)CCC1(C)C | O=S1(=O)C=CCNN1 | 205.283 | 51.0129 | -0.6142 | 4 | 2 | 28 | 75.43 |
NC1CC2(N)CC3NS(=O)(=O)C2C13 | NC1CC2(N)CC3NS(=O)(=O)C2C13 | true | CC1CC2(C)CC3CC(C)(C)C2C13 | O=S1(=O)NC2CC3CCC2C31 | 203.267 | 47.2493 | -1.895 | 4 | 3 | 26 | 98.21 |
CN1C(O)=C2SN=C(N)C2=C1CO | Cn1c(O)c2snc(N)c2c1CO | false | CCC1C(C)C(C)C2CCC(C)C12 | c1nsc2c[nH]cc12 | 199.235 | 50.591 | 0.4149 | 6 | 3 | 22 | 84.3 |
S=C1NOCC2C=CCOCON12 | S=C1NOCC2C=CCOCON12 | true | CC1CCCC2CCCCCCC12 | S=C1NOCC2C=CCOCON12 | 202.235 | 48.3567 | -0.0478 | 4 | 1 | 23 | 42.96 |
CNC1=CSC2=C1C(C)=CCCO2 | CNc1csc2c1C(C)=CCCO2 | false | CCC1CCC2CCCCC(C)C12 | C1=Cc2ccsc2OCC1 | 195.287 | 57.6287 | 2.9756 | 3 | 1 | 26 | 21.26 |
C=C1C=C(CC=O)C2=CSC(=N)N12 | C=c1cc(CC=O)c2csc(=N)n12 | false | CCCC1CC(C)C2C(C)CCC12 | C=c1ccc2csc(=N)n12 | 192.243 | 51.6367 | 0.35087 | 4 | 1 | 21 | 45.33 |
CCC(C)C1=C2N(CC)CC2=CS1 | CCC(C)c1scc2c1N(CC)C2 | false | CCC(C)C1CCC2CC(CC)C21 | c1scc2c1CN2 | 195.331 | 59.749 | 3.6015 | 2 | 0 | 30 | 3.24 |
CCNC1=NSC(C#CCC)=C1N | CCC#Cc1snc(NCC)c1N | false | CCCCC1CCC(CCC)C1C | c1cnsc1 | 195.291 | 57.8591 | 1.9186 | 4 | 2 | 26 | 50.94 |
OC12CCCC=C1OC1=C2SC=N1 | OC12CCCC=C1Oc1ncsc12 | false | CC12CCCCC1CC1CCCC12 | C1=C2Oc3ncsc3C2CCC1 | 195.243 | 48.5728 | 1.7909 | 4 | 1 | 22 | 42.35 |
CN1OC2=C(CS1(=O)=O)C(N)=CS2 | CN1Oc2scc(N)c2CS1(=O)=O | false | CC1CCC2CC(C)C(C)(C)CC12 | O=S1(=O)Cc2ccsc2ON1 | 220.275 | 49.7462 | 0.3993 | 5 | 1 | 21 | 72.63 |
O=CC1=C(CC#N)N=C2SC=NN12 | N#CCc1nc2scnn2c1C=O | false | CCCC1CC2CCCC2C1CC | c1cn2ncsc2n1 | 192.203 | 45.5685 | 0.66938 | 6 | 0 | 17 | 71.05 |
O=CC1CCN2C1=NC1=NSN=C21 | O=CC1CCn2c1nc1nsnc12 | false | CCC1CCC2C3CCCC3CC12 | C1Cc2nc3nsnc3n2C1 | 194.219 | 46.622 | 0.574 | 6 | 0 | 19 | 60.67 |
CC#CC12NC(C)C1ONS2(=O)=O | CC#CC12NC(C)C1ONS2(=O)=O | true | CCCC12CC(C)C1CCC2(C)C | O=S1(=O)NOC2CNC21 | 202.235 | 45.7072 | -1.0691 | 4 | 2 | 23 | 67.43 |
C=CC1=NC2=C(S1)N1C3C=CC1C23 | C=Cc1nc2c(s1)N1C3C=CC1C23 | false | CCC1CC2C(C1)C1C3CCC1C23 | C1=CC2C3c4ncsc4N2C13 | 188.255 | 54.141 | 2.0103 | 3 | 0 | 21 | 16.13 |
CC(=C)C1=C(C)SC(N)=C1CC=C | C=CCc1c(N)sc(C)c1C(=C)C | false | CCCC1C(C)CC(C)C1C(C)C | c1ccsc1 | 193.315 | 62.0774 | 3.40032 | 2 | 1 | 28 | 26.02 |
C=CC12CC3OC1S(=O)(=O)CCC23 | C=CC12CC3OC1S(=O)(=O)CCC32 | false | CCC12CC3CC1C(C)(C)CCC32 | O=S1(=O)CCC2C3CC2C1O3 | 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
NC(=N)S(=O)(=O)C1NC(=O)CC1O | N=C(N)S(=O)(=O)C1NC(=O)CC1O | false | CC1CC(C)C(C(C)(C)C(C)C)C1 | O=C1CCCN1 | 207.211 | 43.3884 | -2.49843 | 5 | 4 | 22 | 133.34 |
CCC1=CSC(NC(OC)=NC)=C1 | CCc1csc(NC(=NC)OC)c1 | false | CCC(CC)CC1CCC(CC)C1 | c1ccsc1 | 198.291 | 57.6877 | 2.3546 | 3 | 1 | 27 | 33.62 |
CC=COC1=NNC(=S)NC1CN | CC=COC1=NNC(=S)NC1CN | true | CCCCC1CCC(C)CC1CC | S=C1NCC=NN1 | 200.267 | 55.0458 | -0.3449 | 4 | 3 | 25 | 71.67 |
NN1CC2=CC(=C)C(=N)N2S1(=O)=O | C=C1C=C2CN(N)S(=O)(=O)N2C1=N | false | CC1CC2CC(C)C(C)(C)C2C1C | C=C1C=C2CNS(=O)(=O)N2C1=N | 200.223 | 46.6019 | -0.84653 | 4 | 2 | 21 | 90.49 |
CC1CC(=O)C(C)=CCS(=O)(=O)O1 | CC1=CCS(=O)(=O)OC(C)CC1=O | false | CC1CC(C)C(C)CCC(C)(C)C1 | O=C1C=CCS(=O)(=O)OCC1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
CNC(=S)N1OCCC=CNC1=N | CNC(=S)N1OCCC=CNC1=N | true | CCC(C)C1CCCCCCC1C | N=C1NC=CCCON1 | 200.267 | 54.0681 | 0.16607 | 3 | 3 | 25 | 60.38 |
C=CC(C#C)N1CCC2=NSN=C12 | C#CC(C=C)N1CCc2nsnc21 | false | CCC(CC)C1CCC2CCCC21 | C1Cc2nsnc2N1 | 191.259 | 53.777 | 1.0884 | 4 | 0 | 22 | 29.02 |
CC1NC2=C(CC1N)C(=O)SN2C | CC1Nc2c(c(=O)sn2C)CC1N | false | CC1CC2C(C)CC(C)C2CC1C | O=c1s[nH]c2c1CCCN2 | 199.279 | 54.3241 | 0.1306 | 5 | 2 | 26 | 60.05 |
CC#CCNC(=O)C1=C(C)C=NS1 | CC#CCNC(=O)c1sncc1C | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 194.259 | 52.6342 | 1.20462 | 3 | 1 | 23 | 41.99 |
CON1CC=C(C#CC)N(N)C1=S | CC#CC1=CCN(OC)C(=S)N1N | false | CCCC1CCC(CC)C(C)C1C | S=C1NC=CCN1 | 197.263 | 53.8724 | 0.2312 | 3 | 1 | 24 | 41.73 |
NS(=O)(=O)OCC1C=NN=C1C#C | C#CC1=NN=CC1COS(N)(=O)=O | false | CCC1CCCC1CCC(C)(C)C | C1=NN=CC1 | 201.207 | 47.3092 | -1.1037 | 5 | 1 | 20 | 94.11 |
O=CC12CNC1C=NOCS2(=O)=O | O=CC12CNC1C=NOCS2(=O)=O | true | CCC12CCC1CCCCC2(C)C | O=S1(=O)CON=CC2NCC21 | 204.207 | 43.9495 | -1.7158 | 6 | 1 | 21 | 84.83 |
O=S1(=O)NC2=NCCCC2C2OC12 | O=S1(=O)NC2=NCCCC2C2OC21 | false | CC1(C)CC2CCCCC2C2CC21 | O=S1(=O)NC2=NCCCC2C2OC21 | 202.235 | 45.7425 | -0.5472 | 4 | 1 | 23 | 71.06 |
CC#CC1NC(=S)NC11COC1C | CC#CC1NC(=S)NC12COC2C | false | CCCC1CC(C)CC12CCC2C | S=C1NCC2(COC2)N1 | 196.275 | 54.2524 | 0.0135 | 2 | 2 | 25 | 33.29 |
OC12C=NNC=C1S(=O)(=O)NC2=O | O=C1NS(=O)(=O)C2=CNN=CC12O | false | CC1CC(C)(C)C2CCCCC12C | O=C1NS(=O)(=O)C2=CNN=CC12 | 203.179 | 41.723 | -2.3925 | 6 | 3 | 18 | 107.86 |
CC12CNCC1C1=C(C2)C(=O)SN1 | CC12CNCC1c1[nH]sc(=O)c1C2 | false | CC1CCC2C1CC1(C)CCCC21 | O=c1s[nH]c2c1CC1CNCC21 | 196.275 | 52.3614 | 0.6856 | 3 | 2 | 25 | 44.89 |
CCC1C2OC3CN(CS3(=O)=O)C12 | CCC1C2OC3CN(CS3(=O)=O)C12 | true | CCC1C2CC3CC(CC3(C)C)C12 | O=S1(=O)CN2CC1OC1CC12 | 203.263 | 46.7228 | -0.1924 | 4 | 0 | 26 | 46.61 |
CC1=NNCC(C=O)(C#C)S1(=O)=O | C#CC1(C=O)CNN=C(C)S1(=O)=O | false | CCC1(CC)CCCC(C)C1(C)C | O=S1(=O)C=NNCC1 | 200.219 | 47.6595 | -1.0913 | 5 | 1 | 21 | 75.6 |
CNC(=O)N1SC(=O)C(C=CC)=C1 | CC=Cc1cn(C(=O)NC)sc1=O | false | CCCC1CC(C(C)CC)CC1C | O=c1cc[nH]s1 | 198.247 | 53.1407 | 1.1304 | 4 | 1 | 23 | 51.1 |
CC1=C(C)C(=NS1)C(CC#N)C#N | Cc1snc(C(C#N)CC#N)c1C | false | CCCC(CC)C1CCC(C)C1C | c1cnsc1 | 191.259 | 50.172 | 2.2808 | 4 | 0 | 22 | 60.47 |
ClC1=CN(C=C1)N=CC1OC1C=C | C=CC1OC1C=Nn1ccc(Cl)c1 | false | CCC1CC1CCC1CCC(C)C1 | C(=Nn1cccc1)C1CO1 | 196.637 | 52.19 | 1.9288 | 3 | 0 | 22 | 29.82 |
CC(C)C1N(C=NS1(=O)=O)N1CC1 | CC(C)C1N(N2CC2)C=NS1(=O)=O | false | CC(C)C1C(C2CC2)CCC1(C)C | O=S1(=O)CN(N2CC2)C=N1 | 203.267 | 49.4498 | -0.1272 | 4 | 0 | 26 | 52.75 |
CCCNC=NC1=C(SC=C1)C=C | C=Cc1sccc1N=CNCCC | false | CCCCCCC1CCCC1CC | c1ccsc1 | 194.303 | 60.8557 | 3.0505 | 2 | 1 | 27 | 24.39 |
ClC1=COC(=O)C2=C1NCC1NC21 | O=c1occ(Cl)c2c1C1NC1CN2 | false | CC1CCC(C)C2C1CCC1CC12 | O=c1occc2c1C1NC1CN2 | 198.609 | 48.1424 | 0.7316 | 4 | 2 | 20 | 64.18 |
CN=C(CC1=CSN=C1C)NC=C | C=CNC(Cc1csnc1C)=NC | false | CCCC(CC)CC1CCCC1C | c1cnsc1 | 195.291 | 57.2467 | 1.75542 | 3 | 1 | 26 | 37.28 |
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