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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(=C(C)CNC)C1=CSC=C1 | CCC(=C(C)CNC)c1ccsc1 | false | CCCC(C)C(CC)C1CCCC1 | c1ccsc1 | 195.331 | 61.1307 | 3.151 | 2 | 1 | 30 | 12.03 |
NC(=O)C1CS(=O)(=O)COC(=N)N1 | N=C1NC(C(N)=O)CS(=O)(=O)CO1 | false | CC1CCC(C)(C)CC(C(C)C)C1 | N=C1NCCS(=O)(=O)CO1 | 207.211 | 43.5836 | -2.23283 | 5 | 3 | 22 | 122.34 |
CC1(OCCNC2CC12)S(C)(=O)=O | CC1(S(C)(=O)=O)OCCNC2CC21 | false | CC(C)(C)C1(C)CCCCC2CC21 | C1COCC2CC2N1 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 55.4 |
NC1=C2C3(N)CC1(NS2(=O)=O)C=C3 | NC1=C2C3(N)C=CC1(C3)NS2(=O)=O | false | CC1C2C(C)(C)CC13CCC2(C)C3 | O=S1(=O)NC23C=CC(C2)C1=C3 | 199.235 | 46.6753 | -1.5005 | 4 | 3 | 22 | 98.21 |
CC1C(COC(C)=C)N1S(N)(=O)=O | C=C(C)OCC1C(C)N1S(N)(=O)=O | false | CC(C)CCC1C(C)C1C(C)(C)C | C1CN1 | 206.267 | 48.9622 | -0.1872 | 3 | 1 | 27 | 72.4 |
CN1CS(=O)(=O)C1(CO)C(O)C#C | C#CC(O)C1(CO)N(C)CS1(=O)=O | false | CCC(C)C1(CC)C(C)CC1(C)C | O=S1(=O)CNC1 | 205.235 | 46.2064 | -2.0132 | 5 | 2 | 24 | 77.84 |
CC=C1C2COC2S(=O)(=O)C1=NO | CC=C1C(=NO)S(=O)(=O)C2OCC12 | false | CCC1C2CCC2C(C)(C)C1CC | C=C1C(=N)S(=O)(=O)C2OCC12 | 203.219 | 45.1283 | 0.1213 | 5 | 1 | 22 | 75.96 |
CC(=NN=CCN)N1C=CSC1=O | CC(=NN=CCN)n1ccsc1=O | false | CCCCCC(C)C1CCCC1C | O=c1[nH]ccs1 | 198.251 | 54.6324 | 0.1208 | 6 | 1 | 23 | 72.74 |
ON1C=NC=C1C1=CN=C(S1)C=C | C=Cc1ncc(-c2cncn2O)s1 | false | CCC1CCC(C2CCCC2C)C1 | c1ncc(-c2cncs2)[nH]1 | 193.231 | 50.6105 | 1.8869 | 5 | 1 | 20 | 50.94 |
OC1CC2C3=NSN=C3CC12C=C | C=CC12Cc3nsnc3C1CC2O | false | CCC12CC3CCCC3C1CC2C | C1CC2c3nsnc3CC12 | 194.259 | 49.6078 | 1.1148 | 4 | 1 | 23 | 46.01 |
CC1=C(C)C2=C(CC3CC(=O)N23)S1 | Cc1sc2c(c1C)N1C(=O)CC1C2 | false | CC1CC2CC3CC(C)C3C2C1C | O=C1CC2Cc3sccc3N12 | 193.271 | 53.388 | 2.02634 | 2 | 0 | 24 | 20.31 |
CS(=O)(=O)NC1(CCC=C1)C(N)=N | CS(=O)(=O)NC1(C(=N)N)C=CCC1 | false | CC(C)C1(CC(C)(C)C)CCCC1 | C1=CCCC1 | 203.267 | 50.9986 | -0.43963 | 3 | 3 | 26 | 96.04 |
CCNC1=CSC(C(C)C#N)=C1O | CCNc1csc(C(C)C#N)c1O | false | CCCC1CCC(C(C)CC)C1C | c1ccsc1 | 196.275 | 54.1755 | 2.51258 | 4 | 2 | 25 | 56.05 |
CC12CC1C(CN(O)C(=S)N2)=NN | CC12CC1C(=NN)CN(O)C(=S)N2 | false | CCC1CC(C)C(C)CC2(C)CC12 | N=C1CNC(=S)NC2CC12 | 200.267 | 52.3606 | -0.341 | 4 | 3 | 25 | 73.88 |
C=C1CC2=C(O1)C=CS(=O)(=O)OC2 | C=C1CC2=C(C=CS(=O)(=O)OC2)O1 | false | CC1CC2CCC(C)(C)CCC2C1 | C=C1CC2=C(C=CS(=O)(=O)OC2)O1 | 200.215 | 45.8798 | 1.0482 | 4 | 0 | 21 | 52.6 |
NC(=O)C1(O)CNC2=C1C(Cl)=CN2 | NC(=O)C1(O)CNc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)(C(C)C)C12 | c1cc2c([nH]1)NCC2 | 201.613 | 47.3836 | -0.2335 | 3 | 4 | 21 | 91.14 |
CN1C(=O)C(C=O)N=C(N)S1(=O)=O | CN1C(=O)C(C=O)N=C(N)S1(=O)=O | true | CCC1CC(C)C(C)(C)C(C)C1C | O=C1CN=CS(=O)(=O)N1 | 205.195 | 43.1642 | -2.3296 | 6 | 1 | 20 | 109.9 |
C=NNC1(COC1=O)C1=NC=CS1 | C=NNC1(c2nccs2)COC1=O | false | CCCC1(C2CCCC2)CCC1C | O=C1OCC1c1nccs1 | 197.219 | 47.4357 | 0.1004 | 6 | 1 | 20 | 63.58 |
OC1(CCS(O)(=O)=O)C=CC2CC12 | O=S(=O)(O)CCC1(O)C=CC2CC21 | false | CC(C)(C)CCC1(C)CCC2CC21 | C1=CC2CC2C1 | 204.247 | 46.7194 | 0.2013 | 3 | 2 | 25 | 74.6 |
NC(CCNC(N)=S)CCC1CO1 | NC(=S)NCCC(N)CCC1CO1 | false | CC(C)CCCC(C)CCC1CC1 | C1CO1 | 203.311 | 56.3545 | -0.284 | 3 | 3 | 30 | 76.6 |
N=CNC(=S)NNCCOC1CC1 | N=CNC(=S)NNCCOC1CC1 | true | CCCC(C)CCCCCC1CC1 | C1CC1 | 202.283 | 54.6298 | -0.25883 | 4 | 4 | 27 | 69.17 |
CC1CCN2N(O)SC(=O)C2=NC1 | CC1CCN2C(=NC1)C(=O)SN2O | false | CC1CCC2C(C)CC(C)C2CC1 | O=C1SNN2CCCCN=C12 | 201.251 | 49.0125 | 0.5213 | 6 | 1 | 24 | 56.14 |
OCC1OC2CC1NC1=C2C=CS1 | OCC1OC2CC1Nc1sccc12 | false | CCC1CC2CC1CC1CCCC12 | c1cc2c(s1)NC1COC2C1 | 197.259 | 51.0465 | 1.3645 | 4 | 2 | 24 | 41.49 |
CCC(NS(=O)(=O)OC)=CCC#N | CCC(=CCC#N)NS(=O)(=O)OC | false | CCCCC(CC)CC(C)(C)CC | 204.251 | 47.6685 | 0.67478 | 4 | 1 | 25 | 79.19 | |
CC1N(C)C(=S)NC=NC1=NC=C | C=CN=C1N=CNC(=S)N(C)C1C | false | CCCC1CCCC(C)C(C)C1C | N=C1CNC(=S)NC=N1 | 196.279 | 59.0827 | 0.7651 | 2 | 1 | 25 | 39.99 |
CC1C2CN2S(=O)(=O)C2CC(=O)N12 | CC1C2CN2S(=O)(=O)C2CC(=O)N12 | true | CC1CC2C1C(C)C1CC1C2(C)C | O=C1CC2N1CC1CN1S2(=O)=O | 202.235 | 44.1268 | -1.0391 | 3 | 0 | 23 | 57.46 |
NN1C(CO)C(=C)OC=CNC1=S | C=C1OC=CNC(=S)N(N)C1CO | false | CCC1C(C)CCCCC(C)C1C | C=C1CNC(=S)NC=CO1 | 201.251 | 51.9989 | -0.5874 | 4 | 3 | 24 | 70.75 |
CCN1C2C(NC1=S)C2(C)C#CC | CC#CC1(C)C2NC(=S)N(CC)C21 | false | CCCC1(C)C2CC(C)C(CC)C21 | S=C1NC2CC2N1 | 194.303 | 57.2467 | 0.9768 | 1 | 1 | 27 | 15.27 |
CCCC1(OC)C=CCOS1(=O)=O | CCCC1(OC)C=CCOS1(=O)=O | true | CCCC1(CC)CCCCC1(C)C | O=S1(=O)CC=CCO1 | 206.263 | 48.6598 | 1.0454 | 4 | 0 | 27 | 52.6 |
NCC(CO)C=C(CO)S(N)(=O)=O | NCC(C=C(CO)S(N)(=O)=O)CO | false | CCC(CC)CC(CC)C(C)(C)C | 210.255 | 47.9062 | -2.2817 | 5 | 4 | 27 | 126.64 | |
CN1SC2=C(NC(=S)NC=C2)C1=N | Cn1sc2c(c1=N)NC(=S)NC=C2 | false | CC1CCCC2CC(C)C(C)C2C1 | N=c1[nH]sc2c1NC(=S)NC=C2 | 212.303 | 57.5351 | 0.83677 | 4 | 3 | 21 | 52.84 |
CC(=CC=C)C1=C(Cl)C=C(O)N1O | C=CC=C(C)c1c(Cl)cc(O)n1O | false | CCCC(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 199.637 | 52.1393 | 2.6737 | 3 | 2 | 23 | 45.39 |
CC1=CC(=NS1)N1C(=O)OC=C1N | Cc1cc(-n2c(N)coc2=O)ns1 | false | CC1CCC(C2C(C)CCC2C)C1 | O=c1occn1-c1ccsn1 | 197.219 | 49.1264 | 0.77762 | 6 | 1 | 20 | 74.05 |
COC(C)OC1=C(C=C)C(Cl)=CO1 | C=Cc1c(Cl)coc1OC(C)OC | false | CCC(C)CC1CCC(C)C1CC | c1ccoc1 | 202.637 | 50.908 | 2.9472 | 3 | 0 | 24 | 31.6 |
CC(C(=O)C=C)C1=NC(O)=C(N)S1 | C=CC(=O)C(C)c1nc(O)c(N)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1cscn1 | 198.247 | 51.8102 | 1.2895 | 5 | 2 | 23 | 76.21 |
NC(N)=C1CC(O)CCNS1(=O)=O | NC(N)=C1CC(O)CCNS1(=O)=O | true | CC1CCCC(C)(C)C(C(C)C)C1 | C=C1CCCCNS1(=O)=O | 207.255 | 47.5641 | -1.853 | 5 | 4 | 26 | 118.44 |
CN1N=CC(=CC#C)N(C=N)C1=S | C#CC=C1C=NN(C)C(=S)N1C=N | false | CCCC1CCC(C)C(C)C1CC | C=C1C=NNC(=S)N1 | 192.247 | 56.3917 | 0.62867 | 3 | 1 | 21 | 42.69 |
CC1=CNC(CC2CS(=O)(=O)O2)=N1 | Cc1c[nH]c(CC2CS(=O)(=O)O2)n1 | false | CC1CCC(CC2CC(C)(C)C2)C1 | O=S1(=O)CC(Cc2ncc[nH]2)O1 | 202.235 | 45.6885 | -0.01078 | 4 | 1 | 23 | 72.05 |
CN1C(=S)NC(CC=O)CN=C1C | CC1=NCC(CC=O)NC(=S)N1C | false | CCCC1CCC(C)C(C)C(C)C1 | S=C1NC=NCCN1 | 199.279 | 55.9417 | 0.1823 | 3 | 1 | 26 | 44.7 |
CC12NC1C1CS(=O)(=O)N1C2CN | CC12NC1C1CS(=O)(=O)N1C2CN | true | CCC1C2C(CC2(C)C)C2CC21C | O=S1(=O)CC2C3NC3CN21 | 203.267 | 47.5849 | -1.9282 | 4 | 2 | 26 | 85.34 |
CCOC(OC1=CSNC1=O)C#C | C#CC(OCC)Oc1cs[nH]c1=O | false | CCCC(CC)CC1CCCC1C | O=c1ccs[nH]1 | 199.231 | 49.8147 | 0.811 | 4 | 1 | 22 | 51.32 |
OS(=O)(=O)C1CC(=O)C1C#CC=O | O=CC#CC1C(=O)CC1S(=O)(=O)O | false | CCCCC1C(C)CC1C(C)(C)C | O=C1CCC1 | 202.187 | 42.2906 | -0.9659 | 4 | 1 | 19 | 88.51 |
S=C1NC2C(N1)C2C=C1CN=CN1 | S=C1NC2C(C=C3CN=CN3)C2N1 | false | CC1CC2C(C1)C2CC1CCCC1 | S=C1NC2C(C=C3CN=CN3)C2N1 | 194.263 | 54.5131 | -0.6535 | 3 | 3 | 23 | 48.45 |
CC1C2OCOC2C2=C1SC=C2C | Cc1csc2c1C1OCOC1C2C | false | CC1CCC2C(C)C3CCCC3C12 | c1cc2c(s1)CC1OCOC21 | 196.271 | 51.037 | 2.58762 | 3 | 0 | 25 | 18.46 |
CS(=O)(=O)C=C1NC(=O)C(=C)CO1 | C=C1COC(=CS(C)(=O)=O)NC1=O | false | CC1CCC(CC(C)(C)C)CC1C | C=C1NC(=O)C(=C)CO1 | 203.219 | 46.1615 | -0.4675 | 4 | 1 | 22 | 72.47 |
ClC1=C2CC#CC(=O)COC1=NS2 | O=C1C#CCc2snc(c2Cl)OC1 | false | CC1CCCC2CCC(CC1)C2C | O=C1C#CCc2cc(ns2)OC1 | 213.645 | 49.106 | 1.3039 | 4 | 0 | 17 | 39.19 |
CC=C1NC2=C(N1C=O)C(Cl)=CO2 | CC=C1Nc2occ(Cl)c2N1C=O | false | CCC1CC2CCC(C)C2C1CC | C=C1Nc2ccoc2N1 | 198.609 | 49.6407 | 2.1826 | 3 | 1 | 20 | 45.48 |
NC1C(=O)OC2=C1N1C=NSC1=C2 | NC1C(=O)Oc2cc3sncn3c21 | false | CC1CC2CC3CCCC3C2C1C | O=C1Cc2c(cc3sncn23)O1 | 195.203 | 45.6324 | 0.3146 | 6 | 1 | 18 | 69.62 |
C=C1C=NNC(=N)OC2=C1C=CS2 | C=C1C=NNC(=N)Oc2sccc21 | false | CC1CCCC(C)C2CCCC2C1 | C=C1C=NNC(=N)Oc2sccc21 | 193.231 | 53.3354 | 1.66387 | 4 | 2 | 20 | 57.47 |
CCCCCC#CC1=CNC=C1Cl | CCCCCC#Cc1c[nH]cc1Cl | false | CCCCCCCC1CCCC1C | c1cc[nH]c1 | 195.693 | 56.8227 | 3.5999 | 0 | 1 | 27 | 15.79 |
CC1NC2=C(CC(C)=C1)OC(=O)S2 | CC1=CC(C)Nc2sc(=O)oc2C1 | false | CC1CC(C)CC2CC(C)CC2C1 | O=c1oc2c(s1)NCC=CC2 | 197.259 | 53.4007 | 2.0041 | 4 | 1 | 24 | 42.24 |
CCC1CC(C)N2C(=N)SC(N)=C12 | CCC1CC(C)n2c1c(N)sc2=N | false | CCC1CC(C)C2C(C)CC(C)C12 | N=c1scc2n1CCC2 | 197.307 | 54.9361 | 2.06957 | 4 | 2 | 28 | 54.8 |
CC(N)C(=O)N(O)C(=S)NC(C)=C | C=C(C)NC(=S)N(O)C(=O)C(C)N | false | CC(C)CC(C)C(C)C(C)C(C)C | 203.267 | 52.8296 | -0.0405 | 4 | 3 | 26 | 78.59 | |
CC1(O)CCS(=O)(=O)CNC1C=O | CC1(O)CCS(=O)(=O)CNC1C=O | true | CCC1CCC(C)(C)CCC1(C)C | O=S1(=O)CCCCNC1 | 207.251 | 46.8823 | -1.3295 | 5 | 2 | 26 | 83.47 |
NN=C1C(O)C(=C)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)C(=C)C(O)C1=NN | false | CCC1C(C)CC(C)(C)C(C)C1C | C=C1NS(=O)(=O)C(=C)CC1=N | 203.223 | 47.9647 | -1.3776 | 5 | 3 | 22 | 104.78 |
NC1C2NC1C1C2N1S(=O)(=O)CO | NC1C2NC1C1C2N1S(=O)(=O)CO | true | CCC(C)(C)C1C2C3CC(C3C)C21 | C1C2NC1C1NC21 | 205.239 | 44.1077 | -2.9999 | 5 | 3 | 24 | 95.43 |
CC1=NC2=C(S1)C(O)C(=C)NC2=O | C=C1NC(=O)c2nc(C)sc2C1O | false | CC1CC2C(C)CC(C)C(C)C2C1 | C=C1Cc2scnc2C(=O)N1 | 196.231 | 48.417 | 0.74202 | 4 | 2 | 21 | 62.22 |
CCN(CC(=C)CC)C(=S)NC=O | C=C(CC)CN(CC)C(=S)NC=O | false | CCCC(C)C(CC)CC(C)CC | 200.307 | 58.4757 | 1.3054 | 2 | 1 | 29 | 32.34 | |
CNC1=CC(Cl)=C(CN)C(C)=C1O | CNc1cc(Cl)c(CN)c(C)c1O | false | CCC1CC(C)C(CC)C(C)C1C | c1ccccc1 | 200.669 | 55.2919 | 1.85442 | 3 | 3 | 26 | 58.28 |
CC1CC2=C(OC=CCO1)SC=C2 | CC1Cc2ccsc2OC=CCO1 | false | CC1CCCCCC2CCCC2C1 | C1=COc2sccc2CCOC1 | 196.271 | 53.205 | 2.6018 | 3 | 0 | 25 | 18.46 |
NC1=CC2=C(S1)C(Cl)=C1NCCN21 | Nc1cc2c(s1)c(Cl)c1n2CCN1 | false | CC1CC2C(C)C3CCCC3C2C1 | c1cc2c(cc3n2CCN3)s1 | 213.693 | 57.7271 | 2.3639 | 4 | 2 | 21 | 42.98 |
OC1=C(O)C(C#C)=C(CC2CO2)S1 | C#Cc1c(CC2CO2)sc(O)c1O | false | CCC1C(CC2CC2)CC(C)C1C | c1csc(CC2CO2)c1 | 196.227 | 49.0276 | 1.0819 | 4 | 2 | 21 | 52.99 |
CC1C=CN2C1C(N)CN(C)C2=S | CC1C=CN2C(=S)N(C)CC(N)C12 | false | CC1CC(C)C2C(C)CCC2C1C | S=C1NCCC2CC=CN12 | 197.307 | 57.1344 | 0.378 | 2 | 1 | 28 | 32.5 |
COC1CCN=C1N(N=C)C(N)=S | C=NN(C(N)=S)C1=NCCC1OC | false | CCC1CCCC1C(CC)C(C)C | C1=NCCC1 | 200.267 | 55.8894 | -0.0352 | 4 | 1 | 25 | 63.21 |
CNCC1COC(=C1N)S(N)(=O)=O | CNCC1COC(S(N)(=O)=O)=C1N | false | CCCC1CCC(C(C)(C)C)C1C | C1=COCC1 | 207.255 | 47.6893 | -1.7315 | 5 | 3 | 26 | 107.44 |
COC1=NSC(=N1)C1(C)CON=C1 | COc1nsc(C2(C)C=NOC2)n1 | false | CCC1CCC(C2(C)CCCC2)C1 | C1=NOCC1c1ncns1 | 199.235 | 48.257 | 0.8204 | 6 | 0 | 22 | 56.6 |
CNCC1CCC(N)S(=O)(=O)N1O | CNCC1CCC(N)S(=O)(=O)N1O | true | CCCC1CCC(C)C(C)(C)C1C | O=S1(=O)CCCCN1 | 209.271 | 47.4694 | -1.326 | 5 | 3 | 28 | 95.66 |
CCC1NNS(=O)(=O)C=CC1C#N | CCC1NNS(=O)(=O)C=CC1C#N | true | CCC1CCC(C)(C)CCC1CC | O=S1(=O)C=CCCNN1 | 201.251 | 47.5132 | -0.14392 | 4 | 2 | 24 | 81.99 |
CC1C2CS(=O)(=O)CC(=C)C1C2O | C=C1CS(=O)(=O)CC2C(C)C1C2O | false | CC1CC(C)(C)CC2C(C)C1C2C | C=C1CS(=O)(=O)CC2CC1C2 | 202.275 | 49.9446 | 0.214 | 3 | 1 | 27 | 54.37 |
NC1=C(Cl)C=CC(Cl)=C1CON=C | C=NOCc1c(Cl)ccc(Cl)c1N | false | CCCCC1C(C)CCC(C)C1C | c1ccccc1 | 219.071 | 55.2124 | 2.7078 | 3 | 1 | 21 | 47.61 |
CC1C(=N)NCC2CS(=O)(=O)C12O | CC1C(=N)NCC2CS(=O)(=O)C21O | false | CC1CCC2CC(C)(C)C2(C)C1C | N=C1CC2C(CN1)CS2(=O)=O | 204.251 | 47.12 | -1.06383 | 4 | 3 | 25 | 90.25 |
CC1C2NS(=O)(=O)NOC1C2C#N | CC1C2NS(=O)(=O)NOC1C2C#N | true | CCC1C2CCC(C)(C)CC1C2C | O=S1(=O)NOC2CC(C2)N1 | 203.223 | 42.1192 | -1.11772 | 4 | 2 | 22 | 91.22 |
CC1(C)NN2C(O)=CC(Cl)=C2C1O | CC1(C)Nn2c(O)cc(Cl)c2C1O | false | CC1CC(C)C2C1CC(C)(C)C2C | c1cc2n(c1)NCC2 | 202.641 | 49.5063 | 1.2162 | 4 | 3 | 24 | 57.42 |
O=CC12C=CCC1(OS2(=O)=O)C#C | C#CC12CC=CC1(C=O)S(=O)(=O)O2 | false | CCC12CCCC1(CC)C(C)(C)C2 | O=S1(=O)OC2CC=CC21 | 198.199 | 44.1208 | -0.384 | 4 | 0 | 19 | 60.44 |
CC12CNCC1=CC1=C2NSC1=N | CC12CNCC1=Cc1c2[nH]sc1=N | false | CC1CCC2C1CC1CCCC12C | N=c1s[nH]c2c1C=C1CNCC12 | 193.275 | 52.7231 | 0.81357 | 3 | 3 | 24 | 51.67 |
O=C1C2OC3C2C2C1C3OS2(=O)=O | O=C1C2OC3C4OS(=O)(=O)C(C14)C23 | false | CC1C2CC3C4CC(C)(C)C(C14)C23 | O=C1C2OC3C4OS(=O)(=O)C(C14)C23 | 202.187 | 38.2288 | -1.3203 | 5 | 0 | 19 | 69.67 |
C=C1C(=C)S(=O)(=O)NC11CCCC1 | C=C1C(=C)S(=O)(=O)NC12CCCC2 | false | CC1C(C)C2(CCCC2)CC1(C)C | C=C1C(=C)S(=O)(=O)NC12CCCC2 | 199.275 | 51.5345 | 1.3021 | 2 | 1 | 26 | 46.17 |
NC1C(O)CC2=CSC(N3CC3)=C12 | NC1c2c(csc2N2CC2)CC1O | false | CC1CC2CCC(C3CC3)C2C1C | c1sc(N2CC2)c2c1CCC2 | 196.275 | 53.1712 | 0.4849 | 4 | 2 | 25 | 49.26 |
CCC1N2SC=C(C)C2=NCC1=O | CCC1C(=O)CN=C2C(C)=CSN21 | false | CCC1C(C)CCC2C(C)CCC12 | O=C1CN=C2C=CSN2C1 | 196.275 | 54.575 | 1.6138 | 4 | 0 | 25 | 32.67 |
CN(C)S(=O)(=O)C(CN)=CCCO | CN(C)S(=O)(=O)C(=CCCO)CN | false | CCCCC(CC)C(C)(C)C(C)C | 208.283 | 51.447 | -0.8972 | 4 | 2 | 29 | 83.63 | |
CC1=C2C3C4CN3CC2S(=O)(=O)C14 | CC1=C2C3C4CN3CC2S(=O)(=O)C14 | true | CC1C2C3C4CC3C1C(C)(C)C2C4 | O=S1(=O)C2CN3CC4C3C2=CC41 | 197.259 | 48.0468 | -0.2039 | 3 | 0 | 24 | 37.38 |
CC12CC(N)C1(N)C1=CNSC1=N2 | CC12CC(N)C1(N)C1=CNSC1=N2 | true | CC1CC2(C)CC3CCCC3C12C | C1=C2C(=NC3CCC23)SN1 | 196.279 | 54.1605 | -0.279 | 5 | 3 | 25 | 76.43 |
N=C1CS(=O)(=O)C2(NCC2N1)C#C | C#CC12NCC1NC(=N)CS2(=O)=O | false | CCC12CCC1CC(C)CC2(C)C | N=C1CS(=O)(=O)C2NCC2N1 | 199.235 | 48.0039 | -1.71703 | 4 | 3 | 22 | 82.05 |
COC(OC=C)C1=CC(NO)=NS1 | C=COC(OC)c1cc(NO)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 202.235 | 48.5552 | 1.7493 | 6 | 2 | 23 | 63.61 |
NC1COS(=O)(=O)CNC11CNC1 | NC1COS(=O)(=O)CNC12CNC2 | false | CC1CCC(C)(C)CCC12CCC2 | O=S1(=O)CNC2(CCO1)CNC2 | 207.255 | 46.4506 | -2.4372 | 6 | 3 | 26 | 93.45 |
CC(=C)S(=O)(=O)C1(C)OC1C(N)=O | C=C(C)S(=O)(=O)C1(C)OC1C(N)=O | false | CC(C)C1CC1(C)C(C)(C)C(C)C | C1CO1 | 205.235 | 46.2062 | -0.4649 | 4 | 1 | 24 | 89.76 |
COC1CC1C1=CC(SN1C)=NN | COC1CC1c1cc(=NN)sn1C | false | CCC1CC(C)C(C2CC2CC)C1 | N=c1cc(C2CC2)[nH]s1 | 199.279 | 51.1954 | 0.3633 | 5 | 1 | 26 | 52.54 |
O=C1NNC2=C1OC1=C(C2)SN=C1 | O=c1[nH][nH]c2c1Oc1cnsc1C2 | false | CC1CCC2CC3CCCC3CC12 | O=c1[nH][nH]c2c1Oc1cnsc1C2 | 195.203 | 46.4074 | 0.856 | 4 | 2 | 18 | 70.77 |
O=S1(=O)C2C3CC1(CC#N)CC2O3 | N#CCC12CC3OC(C1)C3S2(=O)=O | false | CCCC12CC3CC(C1)C3C2(C)C | O=S1(=O)C2CC3OC(C2)C31 | 199.231 | 43.5638 | -0.00292 | 4 | 0 | 22 | 67.16 |
CC(C)(C(=C)C(=C)C#N)S(C)(=O)=O | C=C(C#N)C(=C)C(C)(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C(C)(C)C | 199.275 | 52.8158 | 1.44558 | 3 | 0 | 26 | 57.93 | |
CC=CN1OC(CN(O)C1=S)C=O | CC=CN1OC(C=O)CN(O)C1=S | false | CCCC1CC(CC)CC(C)C1C | S=C1NCCON1 | 202.235 | 48.6805 | 0.3108 | 4 | 1 | 23 | 53.01 |
O=CN1CC1CCOC1=NSN=C1 | O=CN1CC1CCOc1cnsn1 | false | CCC1CC1CCCC1CCCC1 | c1nsnc1OCCC1CN1 | 199.235 | 46.579 | 0.1476 | 5 | 0 | 22 | 55.09 |
CC#CC1=CC=NNC1S(C)(=O)=O | CC#CC1=CC=NNC1S(C)(=O)=O | true | CCCC1CCCCC1C(C)(C)C | C1=CCNN=C1 | 198.247 | 51.7925 | -0.1042 | 4 | 1 | 23 | 58.53 |
CC1(C)NCS(=O)(=O)CC1C1CO1 | CC1(C)NCS(=O)(=O)CC1C1CO1 | true | CC1(C)CCC(C)(C)C(C2CC2)C1 | O=S1(=O)CNCC(C2CO2)C1 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 58.7 |
OC12CC3NCCC1S(=O)(=O)CC23 | O=S1(=O)CC2C3CC2(O)C1CCN3 | false | CC1(C)CC2C3CCCC1C2(C)C3 | O=S1(=O)CC2C3CC2C1CCN3 | 203.263 | 47.0393 | -1.1037 | 4 | 2 | 26 | 66.4 |
NCC1N2C(=CSC2=O)C1(N)C=C | C=CC1(N)c2csc(=O)n2C1CN | false | CCC1C2C(C)CCC2C1(C)CC | O=c1scc2n1CC2 | 197.263 | 52.7328 | -0.2368 | 5 | 2 | 24 | 74.04 |
CC1=C(SC(=N)N1CC#N)[N+]([O-])=O | Cc1c([N+](=O)[O-])sc(=N)n1CC#N | false | CCCC1C(C)CC(C(C)C)C1C | N=c1[nH]ccs1 | 198.207 | 45.1681 | 0.76927 | 6 | 1 | 19 | 95.71 |
CCN(C)N1SC(=O)C(=C1)C(C)O | CCN(C)n1cc(C(C)O)c(=O)s1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 202.279 | 53.8948 | 0.5508 | 5 | 1 | 27 | 45.47 |
CC1=CN2C=C(C)C(CN)N=C2S1 | CC1=CN2C=C(C)C(CN)N=C2S1 | true | CCC1CC2CC(C)CC2CC1C | C1=CN2C=CSC2=NC1 | 195.291 | 57.2214 | 1.4972 | 4 | 1 | 26 | 41.62 |
CC1N=CNS(=O)(=O)C2(CO2)C1O | CC1N=CNS(=O)(=O)C2(CO2)C1O | true | CC1CCCC(C)(C)C2(CC2)C1C | O=S1(=O)NC=NCCC12CO2 | 206.223 | 44.6993 | -1.5764 | 5 | 2 | 23 | 91.29 |
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