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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CN1SC(=NN)C(C)=C1)C=C | C=CC(C)Cn1cc(C)c(=NN)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 197.307 | 56.1574 | 1.45452 | 4 | 1 | 28 | 43.31 |
CC1(C)N2CCC(O)C12S(N)(=O)=O | CC1(C)N2CCC(O)C21S(N)(=O)=O | false | CC1CCC2C(C)(C)C12C(C)(C)C | C1CC2CN2C1 | 206.267 | 47.247 | -1.17 | 4 | 2 | 27 | 83.4 |
CCC1C(=C)N(C)S(=O)(=O)C1=CN | C=C1C(CC)C(=CN)S(=O)(=O)N1C | false | CCC1C(C)C(C)C(C)(C)C1CC | C=C1CC(=C)S(=O)(=O)N1 | 202.279 | 51.8742 | 0.6016 | 3 | 1 | 27 | 63.4 |
CC1C2C3NC3CC3=C(C=CS3)N12 | CC1C2C3NC3Cc3sccc3N12 | false | CC1C2C3CCCC3CC3CC3C12 | c1cc2c(s1)CC1NC1C1CN21 | 192.287 | 54.4637 | 1.2217 | 3 | 1 | 25 | 24.95 |
CC1=C2C=C(NO)C(O)CC2=CS1 | Cc1scc2c1C=C(NO)C(O)C2 | false | CCC1CC2C(C)CCC2CC1C | C1=Cc2cscc2CC1 | 197.259 | 51.666 | 1.29322 | 4 | 3 | 24 | 52.49 |
O=S1(=O)CNN=CC2CN2CCN1 | O=S1(=O)CNN=CC2CN2CCN1 | true | CC1(C)CCCCC2CC2CCC1 | O=S1(=O)CNN=CC2CN2CCN1 | 204.255 | 48.7782 | -1.8635 | 5 | 2 | 25 | 73.57 |
CC1=C2C(CC2=CS1)C(N)CCO | Cc1scc2c1C(C(N)CCO)C2 | false | CCCC(C)C1CC2CCC(C)C21 | c1scc2c1CC2 | 197.303 | 55.1792 | 1.40592 | 3 | 2 | 28 | 46.25 |
O=CCC1N(C=O)C2=C1NSC2=O | O=CCC1c2[nH]sc(=O)c2N1C=O | false | CCCC1C(CC)C2C(C)CCC12 | O=c1s[nH]c2c1NC2 | 198.203 | 46.9047 | 0.0429 | 4 | 1 | 19 | 70.24 |
CNC1=C(Cl)C(C=O)=C(CC=C)N1 | C=CCc1[nH]c(NC)c(Cl)c1C=O | false | CCCC1CC(CC)C(C)C1CC | c1cc[nH]c1 | 198.653 | 54.6379 | 2.2508 | 2 | 2 | 24 | 44.89 |
CS(=O)(=O)N(C=N)C1C=COC=C1 | CS(=O)(=O)N(C=N)C1C=COC=C1 | true | CCC(C1CCCCC1)C(C)(C)C | C1=COC=CC1 | 202.235 | 48.6195 | 0.28127 | 4 | 1 | 23 | 70.46 |
CCC(CC1=CC(Cl)=CN1N)OC | CCC(Cc1cc(Cl)cn1N)OC | false | CCC(CC)CC1CC(C)CC1C | c1cc[nH]c1 | 202.685 | 54.3844 | 1.8228 | 3 | 1 | 28 | 40.18 |
ONC(CCC=C)=CC1=NN=CS1 | C=CCCC(=Cc1nncs1)NO | false | CCCCC(CC)CC1CCCC1 | c1nncs1 | 197.263 | 52.2392 | 1.824 | 5 | 2 | 24 | 58.04 |
COCC1=COC(C)CS(=O)(=O)N1 | COCC1=COC(C)CS(=O)(=O)N1 | true | CCCC1CCC(C)CC(C)(C)C1 | O=S1(=O)CCOC=CN1 | 207.251 | 47.4285 | -0.1877 | 4 | 1 | 26 | 64.63 |
CC(C)(C=O)N=C1NC(=S)NC1=C | C=C1NC(=S)NC1=NC(C)(C)C=O | false | CCC(C)(C)CC1CC(C)CC1C | C=C1NC(=S)NC1=N | 197.263 | 55.5874 | 0.3538 | 3 | 2 | 24 | 53.49 |
CC1=CCC#CCS(=O)(=O)C=C1N | CC1=CCC#CCS(=O)(=O)C=C1N | true | CC1CCCCCC(C)(C)CC1C | O=S1(=O)C=CC=CCC#CC1 | 197.259 | 52.2072 | 0.5547 | 3 | 1 | 24 | 60.16 |
CN1N=COC(NC1=S)=CC1CO1 | CN1N=COC(=CC2CO2)NC1=S | false | CC1CCCC(CC2CC2)CC1C | S=C1NN=COC(=CC2CO2)N1 | 199.235 | 50.8967 | 0.0064 | 4 | 1 | 22 | 49.39 |
O=S1(=O)CC2OCC(O2)C#CCO1 | O=S1(=O)CC2OCC(C#CCO1)O2 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)CC2OCC(C#CCO1)O2 | 204.203 | 42.1278 | -0.9087 | 5 | 0 | 21 | 61.83 |
CC1NC2CCC11C2=NOS1(=O)=O | CC1NC2CCC13C2=NOS3(=O)=O | false | CC1CC2CCC13C2CCC3(C)C | O=S1(=O)ON=C2C3CCC21CN3 | 202.235 | 45.7905 | -0.4047 | 5 | 1 | 23 | 67.76 |
CC1CC2CCC(=C)S(=O)(=O)CC12 | C=C1CCC2CC(C)C2CS1(=O)=O | false | CC1CC2CCC(C)C(C)(C)CC12 | C=C1CCC2CCC2CS1(=O)=O | 200.303 | 52.9218 | 1.9809 | 2 | 0 | 29 | 34.14 |
CC=NN1C(C)C1C1=CC(O)=CS1 | CC=NN1C(C)C1c1cc(O)cs1 | false | CCCC1C(C)C1C1CCC(C)C1 | c1csc(C2CN2)c1 | 196.275 | 54.1918 | 2.2046 | 4 | 1 | 25 | 35.6 |
NS(=O)(=O)C=CNC(=O)C(O)C#C | C#CC(O)C(=O)NC=CS(N)(=O)=O | false | CCC(C)C(C)CCCC(C)(C)C | 204.207 | 45.2297 | -2.1436 | 4 | 3 | 21 | 109.49 | |
CON=C1C(=O)C(=O)C2=NSC=C12 | CON=c1c(=O)c(=O)c2nscc12 | false | CCCC1C(C)C(C)C2CCCC12 | N=c1c(=O)c(=O)c2nscc12 | 196.187 | 47.104 | -0.6456 | 6 | 0 | 17 | 68.62 |
CNC1CCC2=NC=C(Cl)C=C2C1 | CNC1CCc2ncc(Cl)cc2C1 | false | CCC1CCC2CCC(C)CC2C1 | c1cnc2c(c1)CCCC2 | 196.681 | 54.1197 | 1.8117 | 2 | 1 | 26 | 24.92 |
CC(C)N1C2C(CS1(=O)=O)C2(C)C | CC(C)N1C2C(CS1(=O)=O)C2(C)C | true | CC(C)C1C2C(CC1(C)C)C2(C)C | O=S1(=O)CC2CC2N1 | 203.307 | 51.8208 | 1.0648 | 2 | 0 | 30 | 37.38 |
CC#CC1(O)CCS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CCC1(O)C#CC | false | CCCC1(C)CCC(C)(C)CC1C | C=C1CCCS(=O)(=O)C1 | 200.259 | 50.8106 | 0.1155 | 3 | 1 | 25 | 54.37 |
C1CNC2=C(C1)N=NC1=CSN=C21 | c1snc2c3c(nnc12)CCCN3 | false | C1CCC2C(C1)CCC1CCCC12 | c1snc2c3c(nnc12)CCCN3 | 192.247 | 52.0207 | 1.4444 | 5 | 1 | 21 | 50.7 |
CC1NC1(C)S(=O)(=O)CCC(O)=O | CC1NC1(C)S(=O)(=O)CCC(=O)O | false | CC(C)CCC(C)(C)C1(C)CC1C | C1CN1 | 207.251 | 47.0423 | -0.4162 | 4 | 2 | 26 | 93.38 |
CCC1OC(=N)N(C=C1)C(=S)NC | CCC1C=CN(C(=S)NC)C(=N)O1 | false | CCC1CCC(C(C)CC)C(C)C1 | N=C1NC=CCO1 | 199.279 | 55.5274 | 1.04997 | 3 | 2 | 26 | 48.35 |
O=S1(=O)NC2C1N=C1C=CNN=C21 | O=S1(=O)NC2C3=NNC=CC3=NC21 | false | CC1(C)CC2C3CCCCC3CC21 | O=S1(=O)NC2C3=NNC=CC3=NC21 | 198.207 | 46.7772 | -1.4584 | 5 | 2 | 19 | 82.92 |
NC(CC1=CC(C=NO)=NS1)C#C | C#CC(N)Cc1cc(C=NO)ns1 | false | CCCC1CCC(CC(C)CC)C1 | c1cnsc1 | 195.247 | 52.0069 | 0.4542 | 5 | 2 | 22 | 71.5 |
CC1=C(Cl)C(Cl)=CC(=N)C(CO)=N1 | Cc1nc(CO)c(=N)cc(Cl)c1Cl | false | CCC1CC(C)C(C)C(C)CC1C | N=c1ccccnc1 | 219.071 | 50.7715 | 1.66859 | 3 | 2 | 21 | 56.97 |
C=CCC=CN1OCCNNC1=S | C=CCC=CN1OCCNNC1=S | true | CCCCCC1CCCCCC1C | S=C1NNCCON1 | 199.279 | 55.4814 | 0.7025 | 3 | 2 | 26 | 36.53 |
OC1=C(C2C=CCC2=C)C(Cl)=CN1 | C=C1CC=CC1c1c(Cl)c[nH]c1O | false | CC1CCCC1C1C(C)CCC1C | C=C1CC=CC1c1cc[nH]c1 | 195.649 | 53.1055 | 2.9734 | 1 | 2 | 23 | 36.02 |
CNC(C=NO)C1=CN=C(CO)S1 | CNC(C=NO)c1cnc(CO)s1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 201.251 | 50.116 | 0.3559 | 6 | 3 | 24 | 77.74 |
CNC1=NN2OC(=O)SC2=C1C#C | C#Cc1c(NC)nn2oc(=O)sc12 | false | CCC1CC2CC(C)CC2C1CC | O=c1on2nccc2s1 | 195.203 | 49.0867 | 0.372 | 6 | 1 | 18 | 59.54 |
CC1C(=C)CON(C1=O)S(N)(=O)=O | C=C1CON(S(N)(=O)=O)C(=O)C1C | false | CC1CCC(C(C)(C)C)C(C)C1C | C=C1CONC(=O)C1 | 206.223 | 44.2092 | -0.844 | 4 | 1 | 23 | 89.7 |
C=C1CCC(=O)N(C1)C1=NN=NS1 | C=C1CCC(=O)N(c2nnns2)C1 | false | CC1CCC(C)C(C2CCCC2)C1 | C=C1CCC(=O)N(c2nnns2)C1 | 196.235 | 48.431 | 0.6161 | 5 | 0 | 21 | 58.98 |
COC1=CN(C=N)S(=O)(=O)CC1C | COC1=CN(C=N)S(=O)(=O)CC1C | true | CCC1CC(CC)C(C)(C)CC1C | O=S1(=O)CCC=CN1 | 204.251 | 48.6655 | 0.36277 | 4 | 1 | 25 | 70.46 |
NC(=S)N(O)C(=O)C(=O)C(=C)C#C | C#CC(=C)C(=O)C(=O)N(O)C(N)=S | false | CCC(C)C(C)C(C)C(C)C(C)C | 198.203 | 48.3979 | -0.7937 | 4 | 2 | 19 | 83.63 | |
CS(=O)(=O)CC12OCCC1ON=C2 | CS(=O)(=O)CC12C=NOC1CCO2 | false | CC(C)(C)CC12CCCC1CCC2 | C1=NOC2CCOC12 | 205.235 | 46.3758 | -0.4253 | 5 | 0 | 24 | 64.96 |
OCC12CCNC1C1=C(C2)SC=N1 | OCC12CCNC1c1ncsc1C2 | false | CCC12CCCC1C1CCCC1C2 | c1nc2c(s1)CC1CCNC21 | 196.275 | 50.6975 | 0.7123 | 4 | 2 | 25 | 45.15 |
CC1=NS(=O)(=O)N=C1C(N)C1CO1 | CC1=NS(=O)(=O)N=C1C(N)C1CO1 | true | CC1CC(C)(C)CC1C(C)C1CC1 | O=S1(=O)N=CC(CC2CO2)=N1 | 203.223 | 47.1792 | -1.1272 | 4 | 1 | 22 | 97.41 |
CCC1(C)C=NN2SC(=O)C(=O)N12 | CCC1(C)C=Nn2sc(=O)c(=O)n21 | false | CCC1(C)CCC2CC(C)C(C)C21 | O=c1sn2n(c1=O)CC=N2 | 199.235 | 50.668 | 0.0442 | 6 | 0 | 22 | 56.36 |
CC1C2CC1(N)CC2=NNC(N)=S | CC1C2CC1(N)CC2=NNC(N)=S | true | CC(C)CCC1CC2(C)CC1C2C | N=C1CC2CC1C2 | 198.295 | 56.1625 | -0.0672 | 3 | 3 | 27 | 76.43 |
CC(O)C12CCS(=O)(=O)C(=C)C1O2 | C=C1C2OC2(C(C)O)CCS1(=O)=O | false | CC1C2CC2(C(C)C)CCC1(C)C | C=C1C2OC2CCS1(=O)=O | 204.247 | 46.8286 | -0.163 | 4 | 1 | 25 | 66.9 |
CC1C2C1C(=N)N(O)C1=CSC=C21 | CC1C2C(=N)N(O)c3cscc3C12 | false | CC1C(C)C2C(C)C2C2CCCC12 | N=C1Nc2cscc2C2CC12 | 194.259 | 51.7062 | 2.28407 | 3 | 2 | 23 | 47.32 |
CC(COC=C)C1=C(SC=N1)C=C | C=COCC(C)c1ncsc1C=C | false | CCCCC(C)C1CCCC1CC | c1cscn1 | 195.287 | 56.769 | 3.0497 | 3 | 0 | 26 | 22.12 |
CC1C(=O)CC(C(C)=NO)S1(=O)=O | CC(=NO)C1CC(=O)C(C)S1(=O)=O | false | CCC(C)C1CC(C)C(C)C1(C)C | O=C1CCS(=O)(=O)C1 | 205.235 | 46.6893 | -0.0188 | 5 | 1 | 24 | 83.8 |
OC1C(N=C2C=CSN2C1=N)C#C | C#CC1N=C2C=CSN2C(=N)C1O | false | CCC1CC2CCCC2C(C)C1C | N=C1CCN=C2C=CSN12 | 193.231 | 52.3595 | 0.21597 | 4 | 2 | 20 | 59.68 |
CC(C)C1(CCO1)C1=NSC=C1C | Cc1csnc1C1(C(C)C)CCO1 | false | CC1CCCC1C1(C(C)C)CCC1 | c1cc(C2CCO2)ns1 | 197.303 | 53.936 | 2.72312 | 3 | 0 | 28 | 22.12 |
ClC1=CC(C#C)=C2C=CC(=C)C2=C1 | C#Cc1cc(Cl)cc2c1C=CC2=C | false | CCC1CC(C)CC2C(C)CCC12 | C=C1C=Cc2ccccc21 | 186.641 | 57.455 | 3.3613 | 0 | 0 | 20 | 0 |
CC1=C(N)C=C2NS(=O)(=O)N=C2N1 | CC1=C(N)C=C2NS(=O)(=O)N=C2N1 | true | CC1CC2CC(C)(C)CC2CC1C | O=S1(=O)N=C2NC=CC=C2N1 | 200.223 | 47.5966 | -1.0898 | 4 | 3 | 21 | 96.58 |
OC(C=O)S(=O)(=O)NC=NCC=C | C=CCN=CNS(=O)(=O)C(O)C=O | false | CCCCCCC(C)(C)C(C)CC | 206.223 | 47.6823 | -1.3626 | 5 | 2 | 23 | 95.83 | |
C=C1NC(=O)C=CN1S(=O)(=O)C=O | C=C1NC(=O)C=CN1S(=O)(=O)C=O | true | CCC(C)(C)C1CCC(C)CC1C | C=C1NC=CC(=O)N1 | 202.191 | 43.932 | -1.0769 | 4 | 1 | 19 | 83.55 |
CC=C1OCCC(CS(C)(=O)=O)=C1 | CC=C1C=C(CS(C)(=O)=O)CCO1 | false | CCC1CCCC(CC(C)(C)C)C1 | C=C1C=CCCO1 | 202.275 | 52.1198 | 1.2815 | 3 | 0 | 27 | 43.37 |
CC(=O)C1=CC2=C(COC(=O)C2)S1 | CC(=O)c1cc2c(s1)COC(=O)C2 | false | CC1CCC2CC(C(C)C)CC2C1 | O=C1Cc2ccsc2CO1 | 196.227 | 47.8235 | 1.55 | 4 | 0 | 21 | 43.37 |
CC12CC(NN=C)(C=C1)S(=O)(=O)C2 | C=NNC12C=CC(C)(C1)CS2(=O)=O | false | CCCC12CCC(C)(CC1(C)C)C2 | O=S1(=O)CC2C=CC1C2 | 200.263 | 51.0665 | 0.2825 | 4 | 1 | 25 | 58.53 |
O=S1(=O)OC2CCC22CCC=CN12 | O=S1(=O)OC2CCC23CCC=CN31 | false | CC1(C)CC2CCC23CCCCC13 | O=S1(=O)OC2CCC23CCC=CN31 | 201.247 | 45.9708 | 0.7721 | 3 | 0 | 24 | 46.61 |
CC(C)OC(=O)C(O)C1=CC=NS1 | CC(C)OC(=O)C(O)c1ccns1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1cnsc1 | 201.247 | 48.3018 | 1.1281 | 5 | 1 | 24 | 59.42 |
CCC1NC2(C=CC3CC23)S1(=O)=O | CCC1NC2(C=CC3CC32)S1(=O)=O | false | CCC1CC2(CCC3CC32)C1(C)C | O=S1(=O)CNC12C=CC1CC12 | 199.275 | 49.6025 | 0.6427 | 3 | 1 | 26 | 46.17 |
CC1(N=CN)C2C=CCN2S1(=O)=O | CC1(N=CN)C2C=CCN2S1(=O)=O | true | CCCC1(C)C2CCCC2C1(C)C | O=S1(=O)CC2C=CCN21 | 201.251 | 49.6382 | -0.7266 | 3 | 1 | 24 | 75.76 |
NC1=C2SC3=C(COC=C3)N2C=N1 | Nc1ncn2c3c(sc12)C=COC3 | false | CC1CCC2C1CC1CCCCC12 | C1=Cc2sc3cncn3c2CO1 | 193.231 | 51.3044 | 1.4789 | 5 | 1 | 20 | 52.55 |
CCN1C2CS(=O)(=O)C1CCCC2 | CCN1C2CCCCC1S(=O)(=O)C2 | false | CCC1C2CCCCC1C(C)(C)C2 | O=S1(=O)CC2CCCCC1N2 | 203.307 | 52.2108 | 1.0054 | 3 | 0 | 30 | 37.38 |
CC12CN1NC(=S)NCC1NCC21 | CC12CN1NC(=S)NCC1NCC12 | false | CC1CCC2CCC2C2(C)CC2C1 | S=C1NCC2NCC2C2CN2N1 | 198.295 | 54.1281 | -0.9586 | 3 | 3 | 27 | 39.1 |
CC1CCN(C1C)C1=CC(C)=CS1 | Cc1csc(N2CCC(C)C2C)c1 | false | CC1CCC(C2CCC(C)C2C)C1 | c1csc(N2CCCC2)c1 | 195.331 | 59.645 | 3.29122 | 2 | 0 | 30 | 3.24 |
CCC1CC2(CS(=O)(=O)C2)OC1=C | C=C1OC2(CC1CC)CS(=O)(=O)C2 | false | CCC1CC2(CC1C)CC(C)(C)C2 | C=C1CCC2(CS(=O)(=O)C2)O1 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
C=COC1OC=NNC=CS1(=O)=O | C=COC1OC=NNC=CS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)C=CNN=COC1 | 204.207 | 45.8425 | -0.1208 | 6 | 1 | 21 | 76.99 |
CCNCC1=CSC(=NN=C)N1O | C=NN=c1scc(CNCC)n1O | false | CCCCC1CCC(CCC)C1C | N=c1[nH]ccs1 | 200.267 | 51.9862 | 0.4127 | 6 | 2 | 25 | 61.91 |
CC1CN2C(O1)=C(C)CONC2=S | CC1=C2OC(C)CN2C(=S)NOC1 | false | CC1CC2C(C)CCCC(C)C2C1 | S=C1NOCC=C2OCCN12 | 200.263 | 51.6387 | 0.7583 | 3 | 1 | 25 | 33.73 |
CC1C2N1C1CC1CC(=C)S2(=O)=O | C=C1CC2CC2N2C(C)C2S1(=O)=O | false | CC1C2C3CC3CC(C)C(C)(C)C12 | C=C1CC2CC2N2CC2S1(=O)=O | 199.275 | 49.6608 | 0.7373 | 3 | 0 | 26 | 37.15 |
NC1=NSN=C1C1C2C1C1CC2O1 | Nc1nsnc1C1C2C3CC(O3)C12 | false | CC1CCCC1C1C2C3CC(C3)C21 | c1nsnc1C1C2C3CC(O3)C12 | 195.247 | 47.3204 | 0.621 | 5 | 1 | 22 | 61.03 |
NC(=O)OC1CS(=O)(=O)NC1C=C | C=CC1NS(=O)(=O)CC1OC(N)=O | false | CCC1CC(C)(C)CC1CC(C)C | O=S1(=O)CCCN1 | 206.223 | 45.3639 | -1.0621 | 4 | 2 | 23 | 98.49 |
S=C1NC=NCC2=CC(COC2)N1 | S=C1NC=NCC2=CC(COC2)N1 | true | CC1CCCCC2CCCC(C1)C2 | S=C1NC=NCC2=CC(COC2)N1 | 197.263 | 54.9184 | -0.1824 | 3 | 2 | 24 | 45.65 |
CC(=C)CN1N(C=N)C=CNC1=S | C=C(C)CN1C(=S)NC=CN1C=N | false | CCC1CCCC(C)C1CC(C)C | S=C1NC=CNN1 | 196.279 | 57.0164 | 1.04787 | 2 | 2 | 25 | 42.36 |
CC1=C(NC(=S)NCCOC1)C#N | CC1=C(C#N)NC(=S)NCCOC1 | false | CCC1CC(C)CCCCCC1C | S=C1NC=CCOCCN1 | 197.263 | 52.8684 | 0.27828 | 3 | 2 | 24 | 57.08 |
CNC(C=CCC#N)=CS(C)(=O)=O | CNC(C=CCC#N)=CS(C)(=O)=O | true | CCCCCC(CC)CC(C)(C)C | 200.263 | 51.3565 | 0.56168 | 4 | 1 | 25 | 69.96 | |
NC1CN2C1(CNNS2(=O)=O)C=C | C=CC12CNNS(=O)(=O)N1CC2N | false | CCC12CCCC(C)(C)C1CC2C | O=S1(=O)NNCC2CCN21 | 204.255 | 47.6676 | -2.0933 | 4 | 3 | 25 | 87.46 |
O=CC1C2NCC3OC1S(=O)(=O)C23 | O=CC1C2NCC3OC1S(=O)(=O)C32 | false | CCC1C2CCC3CC1C(C)(C)C32 | O=S1(=O)C2CC3NCC(O2)C31 | 203.219 | 42.7135 | -1.7048 | 5 | 1 | 22 | 72.47 |
NC(=S)NN1CS(=O)(=O)CC1C#C | C#CC1CS(=O)(=O)CN1NC(N)=S | false | CCC1CC(C)(C)CC1CC(C)C | O=S1(=O)CCNC1 | 219.291 | 53.0349 | -1.5757 | 4 | 2 | 22 | 75.43 |
CCCC1=CC2=C(CCC=CC2)S1 | CCCc1cc2c(s1)CCC=CC2 | false | CCCC1CC2CCCCCC2C1 | C1=CCc2ccsc2CC1 | 192.327 | 59.479 | 3.7455 | 1 | 0 | 29 | 0 |
O=S1(=O)OCC2C=CC1OC2C#C | C#CC1OC2C=CC1COS2(=O)=O | false | CCC1CC2CCC1CCC2(C)C | O=S1(=O)OCC2C=CC1OC2 | 200.215 | 44.9958 | -0.1231 | 4 | 0 | 21 | 52.6 |
COC1CC(OC1S(C)(=O)=O)C#C | C#CC1CC(OC)C(S(C)(=O)=O)O1 | false | CCC1CC(CC)C(C(C)(C)C)C1 | C1CCOC1 | 204.247 | 47.7518 | -0.2058 | 4 | 0 | 25 | 52.6 |
CC12CNCC1(C)S(=O)(=O)CCO2 | CC12CNCC1(C)S(=O)(=O)CCO2 | true | CC1(C)CCCC2(C)CCCC12C | O=S1(=O)CCOC2CNCC21 | 205.279 | 49.4185 | -0.448 | 4 | 1 | 28 | 55.4 |
CC=CC1=CC2=C(CC=C2)S1(=O)=O | CC=CC1=CC2=C(CC=C2)S1(=O)=O | true | CCCC1CC2CCCC2C1(C)C | O=S1(=O)C=CC2=C1CC=C2 | 194.255 | 52.5998 | 2.0888 | 2 | 0 | 23 | 34.14 |
CC1CC(O)(C=C1)C1CS(=O)(=O)C1 | CC1C=CC(O)(C2CS(=O)(=O)C2)C1 | false | CC1CCC(C)(C2CC(C)(C)C2)C1 | O=S1(=O)CC(C2C=CCC2)C1 | 202.275 | 50.0146 | 0.3581 | 3 | 1 | 27 | 54.37 |
CCN(C(N)=S)C1=CC=C(N)C=C1 | CCN(C(N)=S)c1ccc(N)cc1 | false | CCC(C(C)C)C1CCC(C)CC1 | c1ccccc1 | 195.291 | 60.6598 | 1.3387 | 2 | 2 | 26 | 55.28 |
CCN1CCCOC2=CNC(S2)=N1 | CCN1CCCOC2=CNC(=N1)S2 | false | CCC1CCCCC2CCC(C1)C2 | C1=C2OCCCNN=C(N1)S2 | 199.279 | 54.0607 | 1.1349 | 5 | 1 | 26 | 36.86 |
CNC1CC1(NC(=S)NOC)C=C | C=CC1(NC(=S)NOC)CC1NC | false | CCCC(C)CC1(CC)CC1CC | C1CC1 | 201.295 | 56.2711 | -0.0716 | 3 | 3 | 28 | 45.32 |
NC(CS(=O)(=O)NO)C#CCC#C | C#CCC#CC(N)CS(=O)(=O)NO | false | CCCCCC(C)CC(C)(C)CC | 202.235 | 47.9104 | -1.351 | 4 | 3 | 23 | 92.42 | |
CC12CC1(N)CCNC2S(N)(=O)=O | CC12CC1(N)CCNC2S(N)(=O)=O | true | CC(C)(C)C1CCCC2(C)CC12C | C1CC2CC2CN1 | 205.283 | 49.1573 | -1.2982 | 4 | 3 | 28 | 98.21 |
CC1CC(O)CC(=C)NS(=O)(=O)C1 | C=C1CC(O)CC(C)CS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)CC(C)C1 | C=C1CCCCCS(=O)(=O)N1 | 205.279 | 50.4673 | 0.2103 | 3 | 2 | 28 | 66.4 |
ClC1=CC2=NOC(=O)CON2C=C1 | O=C1CON2C=CC(Cl)=CC2=NO1 | false | CC1CCC2CCC(C)CC2CC1 | O=C1CON2C=CC=CC2=NO1 | 200.581 | 44.394 | 0.7403 | 5 | 0 | 18 | 51.13 |
OC12CC1C1C(C2)NC2=C1C=CS2 | OC12CC3Nc4sccc4C3C1C2 | false | CC12CC3CC4CCCC4C3C1C2 | c1cc2c(s1)NC1CC3CC3C21 | 193.271 | 52.1445 | 1.7805 | 3 | 2 | 24 | 32.26 |
CC1=C(N)C=C(CCC2CC2N)S1 | Cc1sc(CCC2CC2N)cc1N | false | CC1CC(CCC2CC2C)CC1C | c1csc(CCC2CC2)c1 | 196.319 | 57.8718 | 1.91852 | 3 | 2 | 29 | 52.04 |
CC1(C)CCC1C=CC1=NSN=C1 | CC1(C)CCC1C=Cc1cnsn1 | false | CC1(C)CCC1CCC1CCCC1 | C(=CC1CCC1)c1cnsn1 | 194.303 | 55.448 | 2.9875 | 3 | 0 | 27 | 25.78 |
CNCC(C)N(N)C(=S)N(C)C=C | C=CN(C)C(=S)N(N)C(C)CNC | false | CCCC(C)C(C)C(C)C(C)CC | 202.327 | 59.9731 | 0.1302 | 3 | 2 | 31 | 44.53 | |
CC=C(CC(O)C#C)S(=O)(=O)C=C | C#CC(O)CC(=CC)S(=O)(=O)C=C | false | CCC(C)CC(CC)C(C)(C)CC | 200.259 | 52.3306 | 0.8327 | 3 | 1 | 25 | 54.37 | |
CCCS(=O)(=O)CN(C)N(C)C=O | CCCS(=O)(=O)CN(C)N(C)C=O | true | CCCC(C)(C)CC(C)C(C)CC | 208.283 | 50.5348 | -0.2963 | 4 | 0 | 29 | 57.69 | |
CC(CC1CNC(=S)NC=C1)C=O | CC(C=O)CC1C=CNC(=S)NC1 | false | CCC(C)CC1CCCC(C)CC1 | S=C1NC=CCCN1 | 198.291 | 56.2114 | 0.8191 | 2 | 2 | 27 | 41.13 |
NCC(CC1=C(N)SC=C1)C=NO | NCC(C=NO)Cc1ccsc1N | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 199.279 | 55.2583 | 0.9077 | 5 | 3 | 26 | 84.63 |
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