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=CSC2=C1C(CC#C)NCC2 | C#CCC1NCCc2scc(C)c21 | false | CCCC1CCCC2CCC(C)C12 | c1cc2c(s1)CCNC2 | 191.299 | 56.9537 | 2.26662 | 2 | 1 | 26 | 12.03 |
O=C1OCC2CS(=O)(=O)C2OC=C1 | O=C1C=COC2C(CO1)CS2(=O)=O | false | CC1CCCC2C(CC1)CC2(C)C | O=C1C=COC2C(CO1)CS2(=O)=O | 204.203 | 42.2488 | -0.5558 | 5 | 0 | 21 | 69.67 |
NC(=N)S(=O)(=O)CC12CC(C1)CC2 | N=C(N)S(=O)(=O)CC12CCC(C1)C2 | false | CC(C)C(C)(C)CC12CCC(C1)C2 | C1CC2CC1C2 | 202.279 | 50.0919 | 0.48487 | 3 | 2 | 27 | 84.01 |
CC1CCCON(C1C=O)C(N)=S | CC1CCCON(C(N)=S)C1C=O | false | CCC1C(C)CCCCC1C(C)C | C1CCNOCC1 | 202.279 | 52.8264 | 0.461 | 3 | 1 | 27 | 55.56 |
CC=CC1C(CC(N)=N)N1C(N)=S | CC=CC1C(CC(=N)N)N1C(N)=S | false | CCCC1C(CC(C)C)C1C(C)C | C1CN1 | 198.295 | 57.5455 | 0.18497 | 2 | 3 | 27 | 78.9 |
CC(=C)C1=C(C)SC2=C1ONC=N2 | C=C(C)c1c(C)sc2c1ONC=N2 | false | CC(C)C1C(C)CC2CCCCC21 | C1=Nc2sccc2ON1 | 194.259 | 55.6797 | 2.64642 | 4 | 1 | 23 | 33.62 |
CC(C)C(O)C(C)NS(=O)(=O)C=C | C=CS(=O)(=O)NC(C)C(O)C(C)C | false | CCC(C)(C)CC(C)C(C)C(C)C | 207.295 | 52.5593 | 0.4547 | 3 | 2 | 30 | 66.4 | |
CC1=CSN=C1C1=CN=NC=C1N | Cc1csnc1-c1cnncc1N | false | CC1CCCCC1C1CCCC1C | c1cc(-c2ccsn2)cnn1 | 192.247 | 52.2894 | 1.49072 | 5 | 1 | 21 | 64.69 |
CCCC1CNC1C1=C(N)SN=N1 | CCCC1CNC1c1nnsc1N | false | CCCC1CCC1C1CCCC1C | c1snnc1C1CCN1 | 198.295 | 53.4631 | 1.1809 | 5 | 2 | 27 | 63.83 |
CCC12OC(C=C1C)C1=C2SC=N1 | CCC12OC(C=C1C)c1ncsc12 | false | CCC12CC(CC1C)C1CCCC12 | C1=CC2OC1c1ncsc12 | 193.271 | 51.666 | 2.7796 | 3 | 0 | 24 | 22.12 |
CCOC1=CSN(C(=C)CN)C1=N | C=C(CN)n1scc(OCC)c1=N | false | CCCC1CCC(C(C)CC)C1C | N=c1ccs[nH]1 | 199.279 | 53.7171 | 0.85717 | 5 | 2 | 26 | 64.03 |
CC1C2CC1(C)C(C#C)S(=O)(=O)O2 | C#CC1C2(C)CC(OS1(=O)=O)C2C | false | CCC1C(C)(C)CC2CC1(C)C2C | O=S1(=O)CC2CC(C2)O1 | 200.259 | 48.3018 | 0.7629 | 3 | 0 | 25 | 43.37 |
CN1SC2=C(NC(=O)C2=CO)C1=N | Cn1sc2c(c1=N)NC(=O)C2=CO | false | CCC1C(C)CC2C(C)C(C)CC12 | C=C1C(=O)Nc2c1s[nH]c2=N | 197.219 | 48.3802 | 0.41707 | 5 | 3 | 20 | 78.11 |
C(N=C1SNC=C1)C1C2CCCN12 | c1cc(=NCC2C3CCCN32)s[nH]1 | false | C1CCC(CCC2C3CCCC32)C1 | c1cc(=NCC2C3CCCN32)s[nH]1 | 195.291 | 52.6157 | 0.8235 | 3 | 1 | 26 | 31.16 |
CC1(COS(=O)(=O)CN)COC=C1 | CC1(COS(=O)(=O)CN)C=COC1 | false | CCC(C)(C)CCC1(C)CCCC1 | C1=COCC1 | 207.251 | 47.1252 | -0.2008 | 5 | 1 | 26 | 78.62 |
NCCC12CC(C1O)C1=C2SN=N1 | NCCC12CC(c3nnsc31)C2O | false | CCCC12CC(C3CCCC31)C2C | C1C2CC1c1snnc12 | 197.263 | 48.6232 | -0.0135 | 5 | 2 | 24 | 72.03 |
CN(C(=S)NN)C1=CC2CN2C1=O | CN(C(=S)NN)C1=CC2CN2C1=O | true | CCC(C)C(C)C1CC2CC2C1C | O=C1C=CC2CN12 | 198.251 | 51.2681 | -1.2253 | 3 | 2 | 23 | 61.37 |
CC(=O)C1=NOCC2=C1SC(=O)N2 | CC(=O)C1=NOCc2[nH]c(=O)sc21 | false | CC1CC2CCCC(C(C)C)C2C1 | O=c1[nH]c2c(s1)C=NOC2 | 198.203 | 46.9467 | 0.2597 | 5 | 1 | 19 | 71.52 |
CC(=O)C1NC2C1C1OC2S1(=O)=O | CC(=O)C1NC2C1C1OC2S1(=O)=O | true | CC(C)C1CC2C1C1CC2C1(C)C | O=S1(=O)C2OC1C1NCC12 | 203.219 | 42.4635 | -1.3572 | 5 | 1 | 22 | 72.47 |
NC1CC(CN2CC2)C2=C1SN=C2 | NC1CC(CN2CC2)c2cnsc21 | false | CC1CC(CC2CC2)C2CCCC12 | c1nsc2c1C(CN1CC1)CC2 | 195.291 | 52.8404 | 0.9458 | 4 | 1 | 26 | 41.92 |
CC(C)(C=NN)C1=CSC(=N)N1O | CC(C)(C=NN)c1csc(=N)n1O | false | CCCC(C)(C)C1CCC(C)C1C | N=c1[nH]ccs1 | 200.267 | 51.0536 | 0.48847 | 6 | 3 | 25 | 87.39 |
NC1C=COS(=O)(=O)C1=C(N)CO | NC(CO)=C1C(N)C=COS1(=O)=O | false | CCC(C)C1C(C)CCCC1(C)C | C=C1CC=COS1(=O)=O | 206.223 | 45.4194 | -1.65 | 6 | 3 | 23 | 115.64 |
CCN1C(=S)NN=CC1=COC=O | CCN1C(=S)NN=CC1=COC=O | true | CCCCC1CCCC(C)C1CC | C=C1C=NNC(=S)N1 | 199.235 | 51.8377 | 0.1966 | 4 | 1 | 22 | 53.93 |
CC1CN(C1)C1=C(CO)C=C(N)S1 | CC1CN(c2sc(N)cc2CO)C1 | false | CCC1CC(C)CC1C1CC(C)C1 | c1csc(N2CCC2)c1 | 198.291 | 56.0312 | 1.2787 | 4 | 2 | 27 | 49.49 |
CN1C2=CC(Cl)=C1OC=COCC2 | Cn1c2cc(Cl)c1OC=COCC2 | false | CC1CC2CCCCCCC1C2C | C1=COc2ccc([nH]2)CCO1 | 199.637 | 49.847 | 2.1012 | 3 | 0 | 23 | 23.39 |
NCC#CC(CO)ONS(N)(=O)=O | NCC#CC(CO)ONS(N)(=O)=O | true | CCCCC(CC)CCC(C)(C)C | 209.227 | 45.0321 | -2.9659 | 5 | 4 | 24 | 127.67 | |
NC1C=NOCCC2=C1SC(N)=C2 | Nc1cc2c(s1)C(N)C=NOCC2 | false | CC1CC2CCCCCC(C)C2C1 | C1=NOCCc2ccsc2C1 | 197.263 | 53.8078 | 0.8886 | 5 | 2 | 24 | 73.63 |
C=CC=CCCC(=O)C1=CSN=C1 | C=CC=CCCC(=O)c1cnsc1 | false | CCCCCCC(C)C1CCCC1 | c1cnsc1 | 193.271 | 55.0155 | 2.8482 | 3 | 0 | 24 | 29.96 |
O=C1CNS(=O)(=O)C2C=CCC2=C1 | O=C1C=C2CC=CC2S(=O)(=O)NC1 | false | CC1CCC(C)(C)C2CCCC2C1 | O=C1C=C2CC=CC2S(=O)(=O)NC1 | 199.231 | 47.5575 | -0.2566 | 3 | 1 | 22 | 63.24 |
CC1C(=N)NC(=C)S(=O)(=O)C11CC1 | C=C1NC(=N)C(C)C2(CC2)S1(=O)=O | false | CC1CC(C)C(C)(C)C2(CC2)C1C | C=C1NC(=N)CC2(CC2)S1(=O)=O | 200.263 | 50.0512 | 0.62157 | 3 | 2 | 25 | 70.02 |
CCC1C(OC(N)=CS1(=O)=O)C=C | C=CC1OC(N)=CS(=O)(=O)C1CC | false | CCC1CC(C)CC(C)(C)C1CC | O=S1(=O)C=COCC1 | 203.263 | 50.3392 | 0.5222 | 4 | 1 | 26 | 69.39 |
CC1N2C(CC3=C2N=NO3)S1(=O)=O | CC1N2c3nnoc3CC2S1(=O)=O | false | CC1C2C3CCCC3CC2C1(C)C | O=S1(=O)CN2c3nnoc3CC21 | 201.207 | 42.6508 | -0.4674 | 6 | 0 | 20 | 76.3 |
ON=C(NC1=CSC=C1C#N)C=O | N#Cc1cscc1NC(C=O)=NO | false | CCC(CC)CC1CCCC1CC | c1ccsc1 | 195.203 | 47.9422 | 1.01828 | 5 | 2 | 18 | 85.48 |
COCCC(C(C)=C)C1=NC=CS1 | C=C(C)C(CCOC)c1nccs1 | false | CCCCC(C(C)C)C1CCCC1 | c1cscn1 | 197.303 | 56.162 | 2.8393 | 3 | 0 | 28 | 22.12 |
CCN(C(C)C)S(=O)(=O)C(=O)C=O | CCN(C(C)C)S(=O)(=O)C(=O)C=O | true | CCC(C)C(C)(C)C(CC)C(C)C | 207.251 | 47.5068 | -0.228 | 4 | 0 | 26 | 71.52 | |
CN1CC=CCON2SC=C1C2=O | CN1CC=CCOn2scc1c2=O | false | CC1CCCCCC2CCC1C2C | O=c1c2csn1OCC=CCN2 | 198.247 | 52.436 | 0.3444 | 5 | 0 | 23 | 34.47 |
O=S1(=O)CC(NC1C1CCN1)C#C | C#CC1CS(=O)(=O)C(C2CCN2)N1 | false | CCC1CC(C2CCC2)C(C)(C)C1 | O=S1(=O)CCNC1C1CCN1 | 200.263 | 49.7392 | -1.3058 | 4 | 2 | 25 | 58.2 |
CC1NS(=O)(=O)N(C=C1)C(C)=NN | CC(=NN)N1C=CC(C)NS1(=O)=O | false | CCC(C)C1CCC(C)CC1(C)C | O=S1(=O)NC=CCN1 | 204.255 | 49.7929 | -0.6693 | 4 | 2 | 25 | 87.79 |
O=CC1CCCC=NNS(=O)(=O)N1 | O=CC1CCCC=NNS(=O)(=O)N1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)NCCCCC=NN1 | 205.239 | 47.3862 | -0.8524 | 4 | 2 | 24 | 87.63 |
OCC1COC2C1C1=NSC(O)=C21 | OCC1COC2c3c(nsc3O)C12 | false | CCC1CCC2C3C(C)CCC3C12 | c1snc2c1C1OCCC21 | 199.231 | 45.7886 | 0.6257 | 5 | 2 | 22 | 62.58 |
CCN1C2C=CC(CS1(=O)=O)C2=O | CCN1C2C=CC(CS1(=O)=O)C2=O | true | CCC1C2CCC(CC1(C)C)C2C | O=C1C2C=CC1NS(=O)(=O)C2 | 201.247 | 47.5918 | -0.2246 | 3 | 0 | 24 | 54.45 |
CC=CS(=O)(=O)OCCC(=C)C#N | C=C(C#N)CCOS(=O)(=O)C=CC | false | CCCC(C)(C)CCCC(C)CC | 201.247 | 49.0558 | 1.33628 | 4 | 0 | 24 | 67.16 | |
CN=C1C=C(CC#N)SN1NC=N | CN=c1cc(CC#N)sn1NC=N | false | CCCC1CC(CC)C(CCC)C1 | N=c1ccs[nH]1 | 195.251 | 51.2574 | 0.29675 | 5 | 2 | 22 | 76.96 |
CNC(=S)NC(C)C(CN)COC | CNC(=S)NC(C)C(CN)COC | true | CCCC(CC)C(C)CC(C)CC | 205.327 | 58.6758 | -0.3099 | 3 | 3 | 32 | 59.31 | |
NC1CC=CC2=CC(OC=C1)=NS2 | NC1C=COc2cc(sn2)C=CC1 | false | CC1CCCC2CCC(CCC1)C2 | C1=COc2cc(sn2)C=CCC1 | 194.259 | 53.5084 | 1.7798 | 4 | 1 | 23 | 48.14 |
CC12NCC=CC1C2CS(N)(=O)=O | CC12NCC=CC1C2CS(N)(=O)=O | true | CC(C)(C)CC1C2CCCCC21C | C1=CC2CC2NC1 | 202.279 | 50.5019 | -0.561 | 3 | 2 | 27 | 72.19 |
OC1CCCCCC(=C)CS1(=O)=O | C=C1CCCCCC(O)S(=O)(=O)C1 | false | CC1CCCCCC(C)C(C)(C)C1 | C=C1CCCCCCS(=O)(=O)C1 | 204.291 | 52.0186 | 1.2399 | 3 | 1 | 29 | 54.37 |
CC1(CC=CC1(N)CO)S(N)(=O)=O | CC1(S(N)(=O)=O)CC=CC1(N)CO | false | CCC1(C)CCCC1(C)C(C)(C)C | C1=CCCC1 | 206.267 | 49.2734 | -1.3167 | 4 | 3 | 27 | 106.41 |
NS(=O)(=O)OCC#CC1=CON=C1 | NS(=O)(=O)OCC#Cc1cnoc1 | false | CC(C)(C)CCCCC1CCCC1 | c1cnoc1 | 202.191 | 42.4402 | -0.7538 | 5 | 1 | 19 | 95.42 |
CCN(C=O)C=CC1=CC(C)=CS1 | CCN(C=O)C=Cc1cc(C)cs1 | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 195.287 | 56.534 | 2.50552 | 2 | 0 | 26 | 20.31 |
CC1N(C)C11CS(=O)(=O)ONC1=O | CC1N(C)C12CS(=O)(=O)ONC2=O | false | CC1CCC(C)(C)CC12C(C)C2C | O=C1NOS(=O)(=O)CC12CN2 | 206.223 | 42.9705 | -1.5497 | 5 | 1 | 23 | 75.48 |
NN=C1NCC=C1C#CS(O)(=O)=O | NN=C1NCC=C1C#CS(=O)(=O)O | false | CCC1CCCC1CCC(C)(C)C | N=C1C=CCN1 | 201.207 | 47.0327 | -1.3631 | 4 | 3 | 20 | 104.78 |
O=S1(=O)CN=C2N1C=COC21CC1 | O=S1(=O)CN=C2N1C=COC21CC1 | true | CC1(C)CCC2C1CCCC21CC1 | O=S1(=O)CN=C2N1C=COC21CC1 | 200.219 | 45.2508 | 0.0218 | 4 | 0 | 21 | 58.97 |
CCC1=CN=C(NC)N1C(=S)NO | CCc1cnc(NC)n1C(=S)NO | false | CCC(C)C1C(CC)CCC1CC | c1c[nH]cn1 | 200.267 | 54.0699 | 0.599 | 5 | 3 | 25 | 62.11 |
COS(=O)(=O)C1=C(C)C=CC1(C)N | COS(=O)(=O)C1=C(C)C=CC1(C)N | true | CCC(C)(C)C1C(C)CCC1(C)C | C1=CCC=C1 | 203.263 | 50.3612 | 0.5238 | 4 | 1 | 26 | 69.39 |
CCC=C1C(=O)NC2=C1C=C(O)S2 | CCC=C1C(=O)Nc2sc(O)cc21 | false | CCCC1C(C)CC2CC(C)CC21 | C=C1C(=O)Nc2sccc21 | 195.243 | 52.8815 | 2.1992 | 3 | 2 | 22 | 49.33 |
CC1C2CC(C)NC(=S)NCC12N | CC1CC2C(C)C2(N)CNC(=S)N1 | false | CC1CCC2(C)C(C)C2CC(C)C1 | S=C1NCCC2CC2CN1 | 199.323 | 57.3878 | 0.2061 | 2 | 3 | 30 | 50.08 |
O=S1(=O)NCC23CC4OCC4N2C13 | O=S1(=O)NCC23CC4OCC4N2C31 | false | CC1(C)CCC23CC4CCC4C2C13 | O=S1(=O)NCC23CC4OCC4N2C31 | 202.235 | 43.4255 | -1.529 | 4 | 1 | 23 | 58.41 |
CC1=C2C(=CS1)C(O)C1NCC21C | Cc1scc2c1C1(C)CNC1C2O | false | CC1CCC2C(C)C3CCC3(C)C12 | c1scc2c1CC1NCC21 | 195.287 | 53.1585 | 1.33302 | 3 | 2 | 26 | 32.26 |
O=S1(=O)C=CC2C3COCCC1C23 | O=S1(=O)C=CC2C3COCCC1C23 | true | CC1(C)CCC2C3CCCCC1C32 | O=S1(=O)C=CC2C3COCCC1C23 | 200.259 | 47.7538 | 0.5796 | 3 | 0 | 25 | 43.37 |
S=C1NC2=NOC=C2N1OC1CC1 | S=c1[nH]c2nocc2n1OC1CC1 | false | CC1CC2CCCC2C1CC1CC1 | S=c1[nH]c2nocc2n1OC1CC1 | 197.219 | 46.7857 | 1.27789 | 5 | 1 | 20 | 55.98 |
CON1C(=N)C=C(OC)C(Cl)=C1C | COc1cc(=N)n(OC)c(C)c1Cl | false | CCC1CC(C)C(CC)C(C)C1C | N=c1cccc[nH]1 | 202.641 | 49.0897 | 0.99639 | 4 | 1 | 24 | 47.24 |
NC1=C2SC=C(Cl)C2=C2SC=CN12 | Nc1c2scc(Cl)c2c2sccn12 | false | CC1CCC2C(C)C3CCCC3C12 | c1cc2c(cn3ccsc23)s1 | 228.729 | 60.0794 | 3.4511 | 4 | 1 | 18 | 30.43 |
CC#CC1CONC(=S)NC(=S)N1 | CC#CC1CONC(=S)NC(=S)N1 | true | CCCC1CCCC(C)CC(C)C1 | S=C1NCCONC(=S)N1 | 215.303 | 57.7931 | -0.3379 | 3 | 3 | 22 | 45.32 |
CN=C1C=C(SN1CC=C)C(C)=C | C=CCn1sc(C(=C)C)cc1=NC | false | CCCC1CC(C(C)C)CC1CC | N=c1ccs[nH]1 | 194.303 | 58.701 | 2.2992 | 3 | 0 | 27 | 17.29 |
NCC(N)CC1CN(C=N)S1(=O)=O | N=CN1CC(CC(N)CN)S1(=O)=O | false | CCC(C)CC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 206.271 | 49.8443 | -1.71643 | 5 | 3 | 27 | 113.27 |
CC(ON1C=C(Cl)C(Cl)=C1)=CC=O | CC(=CC=O)On1cc(Cl)c(Cl)c1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1cc[nH]c1 | 220.055 | 50.853 | 2.3262 | 3 | 0 | 20 | 31.23 |
CS(=O)(=O)CC1=NNC(=N1)C1CO1 | CS(=O)(=O)Cc1n[nH]c(C2CO2)n1 | false | CC(C)(C)CC1CCC(C2CC2)C1 | c1n[nH]c(C2CO2)n1 | 203.223 | 43.6235 | -0.5794 | 5 | 1 | 22 | 88.24 |
CC1(C)C2CC1C1C(CS1(=O)=O)C2 | CC1(C)C2CC3CS(=O)(=O)C3C1C2 | false | CC1(C)CC2CC3CC(C21)C3(C)C | O=S1(=O)CC2CC3CC(C3)C21 | 200.303 | 51.0598 | 1.4656 | 2 | 0 | 29 | 34.14 |
O=CC1CC2=CSN=C2CC(=O)N1 | O=CC1Cc2csnc2CC(=O)N1 | false | CCC1CC(C)CC2CCCC2C1 | O=C1Cc2nscc2CCN1 | 196.231 | 47.5167 | -0.0746 | 4 | 1 | 21 | 59.06 |
CC1OC2(CS1(=O)=O)C=NN=C2C | CC1=NN=CC12CS(=O)(=O)C(C)O2 | false | CC1CC2(CCCC2C)CC1(C)C | O=S1(=O)COC2(C=NN=C2)C1 | 202.235 | 48.6658 | -0.0235 | 5 | 0 | 23 | 68.09 |
N#CC=C1NNC=C1C1=NN=CS1 | N#CC=C1NNC=C1c1nncs1 | false | CCCC1CCCC1C1CCCC1 | C=C1NNC=C1c1nncs1 | 191.219 | 47.8534 | 0.39428 | 6 | 2 | 18 | 73.63 |
NCCC#CC1OC(=N)NS1(=O)=O | N=C1NS(=O)(=O)C(C#CCCN)O1 | false | CCCCCC1CC(C)CC1(C)C | N=C1NS(=O)(=O)CO1 | 203.223 | 46.1026 | -1.45093 | 5 | 3 | 22 | 105.27 |
OC1C2OC2C2=C1C1=C(OCC1)S2 | OC1c2c(sc3c2CCO3)C2OC12 | false | CC1C2CC2C2CC3CCCC3C12 | C1Cc2c(sc3c2CC2OC32)O1 | 196.227 | 46.0918 | 1.1699 | 4 | 1 | 21 | 41.99 |
CC1=C(C)C(O)S(=O)(=O)C=CC=C1 | CC1=C(C)C(O)S(=O)(=O)C=CC=C1 | true | CC1CCCCC(C)(C)C(C)C1C | O=S1(=O)C=CC=CC=CC1 | 200.259 | 51.5806 | 1.1395 | 3 | 1 | 25 | 54.37 |
CN=C1N(N)SC2=C1CC1NCC21 | CN=c1c2c(sn1N)C1CNC1C2 | false | CCC1C(C)CC2C3CCC3CC12 | N=c1[nH]sc2c1CC1NCC21 | 196.279 | 52.1821 | -0.5946 | 5 | 2 | 25 | 55.34 |
OC1CCC2=C(CC3CO3)SC=C12 | OC1CCc2c1csc2CC1CO1 | false | CC1CCC2C(CC3CC3)CCC12 | c1sc(CC2CO2)c2c1CCC2 | 196.271 | 51.0438 | 1.669 | 3 | 1 | 25 | 32.76 |
CC1(C)C2C(NS2(=O)=O)C=CC1=C | C=C1C=CC2NS(=O)(=O)C2C1(C)C | false | CC1CCC2CC(C)(C)C2C1(C)C | C=C1C=CC2NS(=O)(=O)C2C1 | 199.275 | 51.6925 | 0.8088 | 2 | 1 | 26 | 46.17 |
CC1C2C3CC1N1C=CSC1=NC23 | CC1C2C3CC1N1C=CSC1=NC32 | false | CC1C2CC3C(CC4CCCC42)C13 | C1=CN2C(=NC3C4CC2CC43)S1 | 192.287 | 54.342 | 1.899 | 3 | 0 | 25 | 15.6 |
COC(=C)C(C)N1NC(=O)SC1=O | C=C(OC)C(C)n1[nH]c(=O)sc1=O | false | CCC(C)C(C)C1CC(C)CC1C | O=c1[nH][nH]c(=O)s1 | 202.235 | 50.0597 | 0.3192 | 5 | 1 | 23 | 64.09 |
CCCC1OC(C(=C)C=O)S1(=O)=O | C=C(C=O)C1OC(CCC)S1(=O)=O | false | CCCC1CC(C(C)CC)C1(C)C | O=S1(=O)COC1 | 204.247 | 47.6928 | 0.6388 | 4 | 0 | 25 | 60.44 |
CCNC1C=CCC2=C(C)SC=C12 | CCNC1C=CCc2c1csc2C | false | CCCC1CCCC2C(C)CCC12 | C1=CCc2cscc2C1 | 193.315 | 58.3177 | 2.81942 | 2 | 1 | 28 | 12.03 |
C=CN1CC(=C)C(=O)N(C=C)C1=S | C=CN1CC(=C)C(=O)N(C=C)C1=S | true | CCC1CC(C)C(C)C(CC)C1C | C=C1CNC(=S)NC1=O | 194.259 | 55.684 | 1.2587 | 2 | 0 | 23 | 23.55 |
CC1C2N(CS2(=O)=O)C(=O)N1C=N | CC1C2N(CS2(=O)=O)C(=O)N1C=N | true | CCC1C(C)C2CC(C)(C)C2C1C | O=C1NCC2N1CS2(=O)=O | 203.223 | 44.8945 | -0.56843 | 4 | 1 | 22 | 81.54 |
NCC(CC1=NSC=N1)NCC#C | C#CCNC(CN)Cc1ncsn1 | false | CCCCC(CC)CC1CCCC1 | c1ncsn1 | 196.279 | 53.2911 | -0.3693 | 5 | 2 | 25 | 63.83 |
CNC(=O)CC#CC1=C(N)SC=C1 | CNC(=O)CC#Cc1ccsc1N | false | CCC(C)CCCC1CCCC1C | c1ccsc1 | 194.259 | 54.2931 | 0.8179 | 3 | 2 | 23 | 55.12 |
C1C=CC2=C(C=CO2)C2=C1SN=C2 | C1=Cc2occc2-c2cnsc2C1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Cc2occc2-c2cnsc2C1 | 189.239 | 52.554 | 2.9724 | 3 | 0 | 20 | 26.03 |
CC1CC2C(=O)NNC12S(O)(=O)=O | CC1CC2C(=O)NNC12S(=O)(=O)O | false | CC1CCC2(C(C)(C)C)C(C)CC12 | O=C1NNC2CCC12 | 206.223 | 42.829 | -1.1391 | 4 | 3 | 23 | 95.5 |
CC(C)S(=O)(=O)C(C)C1OC=NO1 | CC(C)S(=O)(=O)C(C)C1OC=NO1 | true | CC(C)C(C)(C)C(C)C1CCCC1 | C1=NOCO1 | 207.251 | 47.9678 | 0.5143 | 5 | 0 | 26 | 64.96 |
CC1CC2=C(CC3OC13)C(Cl)=CS2 | CC1Cc2scc(Cl)c2CC2OC12 | false | CC1CCC2CC(C)C3CC3CC12 | c1cc2c(s1)CCC1OC1C2 | 214.717 | 54.562 | 2.9036 | 2 | 0 | 24 | 12.53 |
OCCCC1C(=O)NC(=N)S1(=O)=O | N=C1NC(=O)C(CCCO)S1(=O)=O | false | CCCCC1C(C)CC(C)C1(C)C | N=C1NC(=O)CS1(=O)=O | 206.223 | 44.897 | -1.39313 | 5 | 3 | 23 | 107.32 |
CS(=O)(=O)N1OCC=CC(CN)=C1 | CS(=O)(=O)N1C=C(CN)C=CCO1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=CCONC=C1 | 204.251 | 48.9122 | -0.408 | 4 | 1 | 25 | 72.63 |
CCC12CCC1C1=CSN=C1NC2 | CCC12CCC1c1csnc1NC2 | false | CCC12CCC3CCCC3C1CC2 | c1snc2c1C1CCC1CN2 | 194.303 | 55.3027 | 2.8424 | 3 | 1 | 27 | 24.92 |
ON1C2=C(C3CC2N3)C(=C)S1(=O)=O | C=C1C2=C(C3CC2N3)N(O)S1(=O)=O | false | CC1C2C3CC(C3)C2C(C)C1(C)C | C=C1C2=C(NS1(=O)=O)C1CC2N1 | 200.219 | 44.04 | -0.4671 | 4 | 2 | 21 | 69.64 |
CNC(C)C1(CONS1(=O)=O)C#N | CNC(C)C1(C#N)CONS1(=O)=O | false | CCC(C)C1(CC)CCCC1(C)C | O=S1(=O)CCON1 | 205.239 | 44.8732 | -1.27872 | 5 | 2 | 24 | 91.22 |
CCCN1C(CS1(=O)=O)C(=N)NN | CCCN1C(C(=N)NN)CS1(=O)=O | false | CCCC1C(C(C)CC)CC1(C)C | O=S1(=O)CCN1 | 206.271 | 49.6216 | -1.14903 | 4 | 3 | 27 | 99.28 |
OS(=O)(=O)C#CCCC1CN1N=C | C=NN1CC1CCC#CS(=O)(=O)O | false | CCC1CC1CCCCC(C)(C)C | C1CN1 | 202.235 | 48.6016 | -0.0849 | 4 | 1 | 23 | 69.74 |
NC(=O)CNC1=COC2=CSN=C12 | NC(=O)CNc1coc2csnc12 | false | CC(C)CCC1CCC2CCCC21 | c1cc2nscc2o1 | 197.219 | 49.5701 | 0.7865 | 5 | 2 | 20 | 81.15 |
CC1CNC(=S)N2C1C=C(C)C2=C | C=C1C(C)=CC2C(C)CNC(=S)N12 | false | CC1CC2C(C)CCC(C)C2C1C | C=C1C=CC2CCNC(=S)N12 | 194.303 | 58.2887 | 1.6548 | 1 | 1 | 27 | 15.27 |
CC1NC1C1OC2=C(O1)N=C(C)S2 | Cc1nc2c(s1)OC(C1NC1C)O2 | false | CC1CC2CC(C3CC3C)CC2C1 | c1nc2c(s1)OC(C1CN1)O2 | 198.247 | 48.2807 | 0.90912 | 5 | 1 | 23 | 53.29 |
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