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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)NCC(C)=COC(C)C | CNC(=S)NCC(C)=COC(C)C | true | CCC(C)CCC(C)CCC(C)C | 202.323 | 59.6384 | 1.4091 | 2 | 2 | 31 | 33.29 |
|
COCC1=CCC=CS(=O)(=O)N1O | COCC1=CCC=CS(=O)(=O)N1O | true | CCCC1CCCCC(C)(C)C1C | O=S1(=O)C=CCC=CN1 | 205.235 | 46.2613 | 0.4551 | 4 | 1 | 24 | 66.84 |
O=CN1CS(=O)(=O)C2NCCC2=N1 | O=CN1CS(=O)(=O)C2NCCC2=N1 | true | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)CNN=C2CCNC21 | 203.223 | 45.5325 | -1.4939 | 5 | 1 | 22 | 78.84 |
CC1=C(C(O)CC1)S(=O)(=O)NC=O | CC1=C(S(=O)(=O)NC=O)C(O)CC1 | false | CCCC(C)(C)C1C(C)CCC1C | C1=CCCC1 | 205.235 | 46.0603 | -0.5091 | 4 | 2 | 24 | 83.47 |
CNC1=C2C(CC=NN)NC2=CS1 | CNc1scc2c1C(CC=NN)N2 | false | CCCCC1CC2CCC(CC)C12 | c1scc2c1CN2 | 196.279 | 57.5258 | 1.591 | 5 | 3 | 25 | 62.44 |
ON=CCCC1=CSC(=O)N1C=N | N=Cn1c(CCC=NO)csc1=O | false | CCCCCC1CCC(C)C1CC | O=c1[nH]ccs1 | 199.235 | 51.3602 | 0.75757 | 6 | 2 | 22 | 78.44 |
CON=C(C)OC1CCS(=O)(=O)C1 | CON=C(C)OC1CCS(=O)(=O)C1 | true | CCCC(C)CC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 207.251 | 48.2618 | 0.1699 | 5 | 0 | 26 | 64.96 |
CC1=CNC(CC2=CC(Cl)=CN2)=C1 | Cc1c[nH]c(Cc2cc(Cl)c[nH]2)c1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1c[nH]c(Cc2ccc[nH]2)c1 | 194.665 | 54.1384 | 2.89542 | 0 | 2 | 24 | 31.58 |
CC(C)CS(=O)(=O)C1=C(N)NCC1 | CC(C)CS(=O)(=O)C1=C(N)NCC1 | true | CC(C)CC(C)(C)C1CCCC1C | C1=CNCC1 | 204.295 | 52.4579 | 0.1783 | 4 | 2 | 29 | 72.19 |
COC=CCS(=O)(=O)C1C(C)N1C | COC=CCS(=O)(=O)C1C(C)N1C | true | CCCCCC(C)(C)C1C(C)C1C | C1CN1 | 205.279 | 50.9488 | 0.2213 | 4 | 0 | 28 | 46.38 |
COC=CC1=NC2=C(O1)C=C(O)S2 | COC=Cc1nc2sc(O)cc2o1 | false | CCCCC1CC2CC(C)CC2C1 | c1nc2sccc2o1 | 197.215 | 49.5938 | 2.212 | 5 | 1 | 20 | 55.49 |
CC1=C(C)C(C=O)C(O1)S(N)(=O)=O | CC1=C(C)C(C=O)C(S(N)(=O)=O)O1 | false | CCC1C(C)C(C)CC1C(C)(C)C | C1=COCC1 | 205.235 | 45.9082 | -0.2598 | 4 | 1 | 24 | 86.46 |
CC(=O)C1=C(C)N(O)C2=C1SC=C2 | CC(=O)c1c(C)n(O)c2ccsc12 | false | CC(C)C1C(C)C(C)C2CCCC21 | c1cc2sccc2[nH]1 | 195.243 | 51.741 | 2.45112 | 4 | 1 | 22 | 42.23 |
CC(=O)C1=NC=C(CCNN=C)S1 | C=NNCCc1cnc(C(C)=O)s1 | false | CCCCCC1CCC(C(C)C)C1 | c1cscn1 | 197.263 | 53.3742 | 1.0934 | 5 | 1 | 24 | 54.35 |
OC1C=NNC2CCCC2S1(=O)=O | O=S1(=O)C(O)C=NNC2CCCC21 | false | CC1CCCC2CCCC2C1(C)C | O=S1(=O)CC=NNC2CCCC21 | 204.251 | 47.9813 | -0.7703 | 5 | 2 | 25 | 78.76 |
CC(CC#CC=CCO)S(N)(=O)=O | CC(CC#CC=CCO)S(N)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 203.263 | 51.188 | -0.3946 | 3 | 2 | 26 | 80.39 |
|
C1CN2CC3C(CC4=C2SN=C4)N13 | c1nsc2c1CC1C3CN2CCN13 | false | C1CC2CC3C4CCC(CC43)C2C1 | c1nsc2c1CC1C3CN2CCN13 | 193.275 | 52.313 | 0.572 | 4 | 0 | 24 | 19.14 |
CC1=C2N=C(OC2=C(S1)C=C)C#C | C#Cc1nc2c(C)sc(C=C)c2o1 | false | CCC1CC2C(C)CC(CC)C2C1 | c1nc2cscc2o1 | 189.239 | 54.649 | 2.82202 | 3 | 0 | 20 | 26.03 |
CC1=C2CCCC#CC(N)C(S1)=C2 | Cc1sc2cc1CCCC#CC2N | false | CC1CC2CC1CCCCCC2C | C1#CCc2cc(cs2)CCC1 | 191.299 | 56.6984 | 2.39602 | 2 | 1 | 26 | 26.02 |
NC12CC3(CC1C2O3)C1=CN=CS1 | NC12CC3(c4cncs4)CC1C2O3 | false | CC12CC3(C4CCCC4)CC1C2C3 | c1ncc(C23CC4C(C2)C4O3)s1 | 194.259 | 48.3074 | 0.8583 | 4 | 1 | 23 | 48.14 |
CC=CC1=NNS(=O)(=O)C1(O)C#C | C#CC1(O)C(C=CC)=NNS1(=O)=O | false | CCCC1CCC(C)(C)C1(C)CC | O=S1(=O)CC=NN1 | 200.219 | 48.0873 | -0.8267 | 4 | 2 | 21 | 78.76 |
O=S1(=O)CCCN2CCC2C=CC1 | O=S1(=O)CC=CC2CCN2CCC1 | false | CC1(C)CCCC2CCC2CCC1 | O=S1(=O)CC=CC2CCN2CCC1 | 201.291 | 52.3888 | 0.4354 | 3 | 0 | 28 | 37.38 |
OC1=CC=CC2=C1OS(=O)(=O)OC2 | O=S1(=O)OCc2cccc(O)c2O1 | false | CC1CCCC2CCC(C)(C)CC12 | O=S1(=O)OCc2ccccc2O1 | 202.187 | 42.4436 | 0.546 | 5 | 1 | 19 | 72.83 |
C=CC(ON=CC#N)C1=CC=NS1 | C=CC(ON=CC#N)c1ccns1 | false | CCCCCC(CC)C1CCCC1 | c1cnsc1 | 193.231 | 50.242 | 1.89618 | 5 | 0 | 20 | 58.27 |
C=CC#CCN1OC2CC2NC1=S | C=CC#CCN1OC2CC2NC1=S | true | CCCCCC1CC2CC2CC1C | S=C1NOC2CC2N1 | 194.259 | 53.6907 | 0.4384 | 2 | 1 | 23 | 24.5 |
CC1(N)CC(O)C(OS1(=O)=O)C=C | C=CC1OS(=O)(=O)C(C)(N)CC1O | false | CCC1CC(C)(C)C(C)(C)CC1C | O=S1(=O)CCCCO1 | 207.251 | 47.206 | -0.6731 | 5 | 2 | 26 | 89.62 |
CC1C2C1(CC#C)OC(C)S2(=O)=O | C#CCC12OC(C)S(=O)(=O)C1C2C | false | CCCC12CC(C)C(C)(C)C1C2C | O=S1(=O)COC2CC21 | 200.259 | 48.5998 | 0.5578 | 3 | 0 | 25 | 43.37 |
CC1CCOC(=O)C(C)(O)S1(=O)=O | CC1CCOC(=O)C(C)(O)S1(=O)=O | true | CC1CCCC(C)C(C)(C)C1(C)C | O=C1CS(=O)(=O)CCCO1 | 208.235 | 44.5816 | -0.5549 | 5 | 1 | 25 | 80.67 |
COC1C(C(C)N)C1(C)S(N)(=O)=O | COC1C(C(C)N)C1(C)S(N)(=O)=O | true | CCC1C(C(C)C)C1(C)C(C)(C)C | C1CC1 | 208.283 | 49.4486 | -0.9744 | 4 | 2 | 29 | 95.41 |
CC1NC1CCON=C1NN=CS1 | CC1NC1CCON=c1[nH]ncs1 | false | CC1CC1CCCCC1CCCC1 | c1n[nH]c(=NOCCC2CN2)s1 | 200.267 | 48.9824 | 0.0539 | 5 | 2 | 25 | 72.21 |
NC1=NC2=C(CC3C(CN23)C#N)S1 | N#CC1CN2c3nc(N)sc3CC12 | false | CCC1CC2C3CC(C)CC3CC12 | c1nc2c(s1)CC1CCN21 | 192.247 | 50.4674 | 0.60978 | 5 | 1 | 21 | 65.94 |
C=NNC(=S)N1OC2OC3CC2C13 | C=NNC(=S)N1OC2OC3CC2C31 | false | CCCC(C)C1CC2CC3CC2C31 | C1C2OC3ONC2C13 | 199.235 | 48.7627 | -0.1629 | 4 | 1 | 22 | 46.09 |
OCC1NCC=COC2=C1SC=C2 | OCC1NCC=COc2ccsc21 | false | CCC1CCCCCC2CCCC12 | C1=COc2ccsc2CNC1 | 197.259 | 51.9165 | 1.2772 | 4 | 2 | 24 | 41.49 |
CCC1C(CS1(=O)=O)C1CCC1=O | CCC1C(C2CCC2=O)CS1(=O)=O | false | CCC1C(C2CCC2C)CC1(C)C | O=C1CCC1C1CS(=O)(=O)C1 | 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
NC(=S)NN1CC=C(C#N)C(=O)C1 | N#CC1=CCN(NC(N)=S)CC1=O | false | CCC1CCC(CC(C)C)CC1C | O=C1C=CCNC1 | 196.235 | 50.1971 | -0.93072 | 4 | 2 | 21 | 82.15 |
CC1CC1C1=C(C#C)C(Cl)=C(O)N1 | C#Cc1c(C2CC2C)[nH]c(O)c1Cl | false | CCC1C(C)C(C)CC1C1CC1C | c1c[nH]c(C2CC2)c1 | 195.649 | 51.9245 | 2.4784 | 1 | 2 | 23 | 36.02 |
CC1(C)CCC(C(=C)CO)S1(=O)=O | C=C(CO)C1CCC(C)(C)S1(=O)=O | false | CCC(C)C1CCC(C)(C)C1(C)C | O=S1(=O)CCCC1 | 204.291 | 52.2466 | 0.8907 | 3 | 1 | 29 | 54.37 |
NC(=S)N(C1COC1)C1=CCC=C1 | NC(=S)N(C1=CCC=C1)C1COC1 | false | CC(C)C(C1CCCC1)C1CCC1 | C1=CC(NC2COC2)=CC1 | 196.275 | 55.0714 | 0.7746 | 2 | 1 | 25 | 38.49 |
CC(O)C(=C)C1=C(Cl)C(=N)N(N)O1 | C=C(c1on(N)c(=N)c1Cl)C(C)O | false | CC(C)C(C)C1CC(C)C(C)C1C | N=c1cco[nH]1 | 203.629 | 48.4279 | 0.32177 | 5 | 3 | 23 | 88.17 |
OC12CC=CC1C=NOS(=O)(=O)C2 | O=S1(=O)CC2(O)CC=CC2C=NO1 | false | CC1(C)CCCC2CCCC2(C)C1 | O=S1(=O)CC2CC=CC2C=NO1 | 203.219 | 45.5606 | -0.3606 | 5 | 1 | 22 | 75.96 |
CC(C(C)=C)S(=O)(=O)C1(CO)CO1 | C=C(C)C(C)S(=O)(=O)C1(CO)CO1 | false | CCC1(C(C)(C)C(C)C(C)C)CC1 | C1CO1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 66.9 |
CCC1=NSC(C(C)OC)=C1C#N | CCc1nsc(C(C)OC)c1C#N | false | CCC(C)C1CCC(CC)C1CC | c1cnsc1 | 196.275 | 51.631 | 2.28458 | 4 | 0 | 25 | 45.91 |
OCC1=C(SN=C1)C1NC1C1CN1 | OCc1cnsc1C1NC1C1CN1 | false | CCC1CCCC1C1CC1C1CC1 | c1cc(C2NC2C2CN2)sn1 | 197.263 | 49.4922 | -0.3799 | 5 | 3 | 24 | 77 |
CC(C)C1(N)CCC1OS(N)(=O)=O | CC(C)C1(N)CCC1OS(N)(=O)=O | true | CC(C)C1(C)CCC1CC(C)(C)C | C1CCC1 | 208.283 | 48.9706 | -0.2776 | 4 | 2 | 29 | 95.41 |
CC1=NSC2=C1OCC1(C)CC2O1 | Cc1nsc2c1OCC1(C)CC2O1 | false | CC1CCC2C3CC(C)(CCC12)C3 | c1nsc2c1OCC1CC2O1 | 197.259 | 49.194 | 2.06402 | 4 | 0 | 24 | 31.35 |
CC1NC2C1CC(=C)C1=C2C=CS1 | C=C1CC2C(C)NC2c2ccsc21 | false | CC1CC2C(C)CC2C2CCCC12 | C=C1CC2CNC2c2ccsc21 | 191.299 | 56.7987 | 2.814 | 2 | 1 | 26 | 12.03 |
CCCCC(=O)N=C1NC(=O)NS1 | CCCCC(=O)N=c1[nH]c(=O)[nH]s1 | false | CCCCC(C)CC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 201.251 | 49.3854 | 0.382 | 3 | 2 | 24 | 78.08 |
CN(CCO)C(=S)NNC1CC1O | CN(CCO)C(=S)NNC1CC1O | true | CCCC(C)C(C)CCC1CC1C | C1CC1 | 205.283 | 52.997 | -1.5772 | 4 | 4 | 28 | 67.76 |
C=C1COC2=CS(=O)(=O)C(=N)N2C1 | C=C1COC2=CS(=O)(=O)C(=N)N2C1 | true | CC1CCC2CC(C)(C)C(C)C2C1 | C=C1COC2=CS(=O)(=O)C(=N)N2C1 | 200.219 | 46.5275 | 0.03687 | 4 | 1 | 21 | 70.46 |
CNS(=O)(=O)C=C1CC2(C)CC1N2 | CNS(=O)(=O)C=C1CC2(C)CC1N2 | true | CCC(C)(C)CC1CC2(C)CC1C2 | C=C1CC2CC1N2 | 202.279 | 50.6252 | -0.0562 | 3 | 2 | 27 | 58.2 |
OC(CCC1=CC(C=C)=CS1)C=O | C=Cc1csc(CCC(O)C=O)c1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 196.271 | 54.8018 | 1.8835 | 3 | 1 | 25 | 37.3 |
CCC1=C(Cl)C=C(CCN)N1C=O | CCc1c(Cl)cc(CCN)n1C=O | false | CCCC1CC(C)C(CC)C1CC | c1cc[nH]c1 | 200.669 | 53.7269 | 1.2434 | 3 | 1 | 26 | 48.02 |
CCC(=O)CC1=NN2C=CSC2=N1 | CCC(=O)Cc1nc2sccn2n1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2sccn2n1 | 195.247 | 49.866 | 1.3124 | 5 | 0 | 22 | 47.26 |
C1OC11CCC2CC3=C(N=NS3)C12 | C1CC2(CO2)C2c3nnsc3CC12 | false | C1CC2CC3CCC4(CC4)C3C2C1 | C1CC2(CO2)C2c3nnsc3CC12 | 194.259 | 47.761 | 1.3568 | 4 | 0 | 23 | 38.31 |
NC1C2CC3CC2N(O)S(=O)(=O)C13 | NC1C2CC3CC2N(O)S(=O)(=O)C31 | false | CC1C2CC3CC2C(C)C(C)(C)C31 | O=S1(=O)NC2CC3CC2CC31 | 204.251 | 44.3107 | -0.8747 | 4 | 2 | 25 | 83.63 |
CCN1CCC(=CNC=O)S1(=O)=O | CCN1CCC(=CNC=O)S1(=O)=O | true | CCCCC1CCC(CC)C1(C)C | C=C1CCNS1(=O)=O | 204.251 | 48.0665 | -0.3708 | 3 | 1 | 25 | 66.48 |
N=C1NC=CC1OC1=COC(=O)S1 | N=C1NC=CC1Oc1coc(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | N=C1NC=CC1Oc1coc(=O)s1 | 198.203 | 47.2734 | 0.54287 | 5 | 2 | 19 | 75.32 |
COC=CC1N(C=O)C2=NSC=C12 | COC=CC1c2csnc2N1C=O | false | CCCCC1C(CC)C2CCCC12 | c1snc2c1CN2 | 196.231 | 49.547 | 1.3207 | 4 | 0 | 21 | 42.43 |
CN=C1N(C=C(Cl)C(C)=C1O)N=C | C=Nn1cc(Cl)c(C)c(O)c1=NC | false | CCC1CC(C)C(C)C(C)C1CC | N=c1cccc[nH]1 | 199.641 | 52.2778 | 1.14972 | 4 | 1 | 23 | 49.88 |
CCC1(COC1C1=NSC=C1)C#N | CCC1(C#N)COC1c1ccsn1 | false | CCC1(CC)CCC1C1CCCC1 | c1cc(C2CCO2)ns1 | 194.259 | 49.144 | 2.13438 | 4 | 0 | 23 | 45.91 |
CC1ON=CCC2CC2OS1(=O)=O | CC1ON=CCC2CC2OS1(=O)=O | true | CC1CCCCC2CC2CC1(C)C | O=S1(=O)CON=CCC2CC2O1 | 205.235 | 45.5558 | 0.4734 | 5 | 0 | 24 | 64.96 |
CC1=NS(=O)(=O)C(N1O)C(=O)C=C | C=CC(=O)C1N(O)C(C)=NS1(=O)=O | false | CCC(C)C1C(C)C(C)CC1(C)C | O=S1(=O)CNC=N1 | 204.207 | 44.6463 | -0.4794 | 5 | 1 | 21 | 87.04 |
NC(=CC#N)C1=C(O)SC=C1C#N | N#CC=C(N)c1c(C#N)csc1O | false | CCCC(C)C1C(C)CCC1CC | c1ccsc1 | 191.215 | 48.4762 | 1.14856 | 5 | 2 | 18 | 93.83 |
CC1(C=C)C(N)C2=C(SN=N2)C1O | C=CC1(C)C(N)c2nnsc2C1O | false | CCC1(C)C(C)C2CCCC2C1C | C1Cc2nnsc2C1 | 197.263 | 50.1012 | 0.7772 | 5 | 2 | 24 | 72.03 |
C=C1OC=CC11CS(=O)(=O)CCO1 | C=C1OC=CC12CS(=O)(=O)CCO2 | false | CC1CCCC12CCCC(C)(C)C2 | C=C1OC=CC12CS(=O)(=O)CCO2 | 202.231 | 46.7018 | 0.2278 | 4 | 0 | 23 | 52.6 |
CN1NS(=O)(=O)CC(C)=CC1CN | CC1=CC(CN)N(C)NS(=O)(=O)C1 | false | CCC1CC(C)CC(C)(C)CC1C | O=S1(=O)CC=CCNN1 | 205.283 | 51.2849 | -0.9602 | 4 | 2 | 28 | 75.43 |
CC(CC=C)N=CNC1=NSC=C1 | C=CCC(C)N=CNc1ccsn1 | false | CCCC(C)CCCC1CCCC1 | c1cnsc1 | 195.291 | 58.5047 | 2.5479 | 3 | 1 | 26 | 37.28 |
CCC1(CC#C)CONC(=S)NN1 | C#CCC1(CC)CONC(=S)NN1 | false | CCCC1(CC)CCCC(C)CC1 | S=C1NNCCON1 | 199.279 | 54.4291 | 0.0724 | 3 | 3 | 26 | 45.32 |
NC1C(CCNC(=S)NO)C1C#C | C#CC1C(N)C1CCNC(=S)NO | false | CCC(C)CCCC1C(C)C1CC | C1CC1 | 199.279 | 53.9283 | -0.5637 | 3 | 4 | 26 | 70.31 |
CC1OC(=O)C2=C(SN=C12)C1CN1 | CC1OC(=O)c2c1nsc2C1CN1 | false | CC1CC(C)C2C1CCC2C1CC1 | O=C1OCc2nsc(C3CN3)c21 | 196.231 | 46.6882 | 1.0188 | 5 | 1 | 21 | 61.13 |
CC1C(C)S(=O)(=O)N=C(C=C)N1C | C=CC1=NS(=O)(=O)C(C)C(C)N1C | false | CCC1CC(C)(C)C(C)C(C)C1C | O=S1(=O)CCNC=N1 | 202.279 | 53.2388 | 0.6231 | 3 | 0 | 27 | 49.74 |
CC(O)C12C=CCC1C(O)S2(=O)=O | CC(O)C12C=CCC1C(O)S2(=O)=O | true | CC1C2CCCC2(C(C)C)C1(C)C | O=S1(=O)CC2CC=CC21 | 204.247 | 46.5854 | -0.5711 | 4 | 2 | 25 | 74.6 |
CC12CC1OCC2(N)C1=NSC=N1 | CC12CC1OCC2(N)c1ncsn1 | false | CC1(C2CCCC2)CCC2CC21C | c1nc(C2COC3CC32)ns1 | 197.263 | 48.2384 | 0.5009 | 5 | 1 | 24 | 61.03 |
CC#CC(C)(C)C1=CSC(O1)=NO | CC#CC(C)(C)c1csc(=NO)o1 | false | CCCC(C)(C)C1CCC(CC)C1 | N=c1occs1 | 197.259 | 50.4105 | 1.9319 | 4 | 1 | 24 | 45.73 |
C=CC=COC1=C(SC=N1)N1CC1 | C=CC=COc1ncsc1N1CC1 | false | CCCCCC1CCCC1C1CC1 | c1ncc(N2CC2)s1 | 194.259 | 54.292 | 2.0416 | 4 | 0 | 23 | 25.13 |
NC1=C(Cl)C(C=O)=C2N=CC(=C)N12 | C=c1cnc2c(C=O)c(Cl)c(N)n12 | false | CCC1C(C)C(C)C2C(C)CCC12 | C=c1cnc2cccn12 | 195.609 | 50.7419 | 0.5116 | 4 | 1 | 19 | 60.39 |
CC1=C(SN=N1)C1C=COCC1O | Cc1nnsc1C1C=COCC1O | false | CC1CCCCC1C1CCCC1C | C1=CC(c2cnns2)CCO1 | 198.247 | 48.4858 | 0.83492 | 5 | 1 | 23 | 55.24 |
CNC1=CSC2=C1N=C(C)C2=CO | CNc1csc2c1N=C(C)C2=CO | false | CCC1CCC2C(CC)C(C)CC12 | C=C1C=Nc2ccsc21 | 194.259 | 57.2405 | 2.7947 | 4 | 2 | 23 | 44.62 |
C=CCN1OCC2CCON2C1=S | C=CCN1OCC2CCON2C1=S | true | CCCC1CCC2CCCC2C1C | S=C1NOCC2CCON12 | 200.263 | 51.649 | 0.7104 | 3 | 0 | 25 | 24.94 |
CN=C1C=C(Cl)C(=O)C=C(N)N1N | CN=c1cc(Cl)c(=O)cc(N)n1N | false | CCC1CC(C)C(C)CC(C)C1C | N=c1ccc(=O)cc[nH]1 | 200.629 | 51.7618 | -0.6718 | 5 | 2 | 22 | 86.4 |
CC(O)C1CS(=O)(=O)CC(C)C=C1 | CC1C=CC(C(C)O)CS(=O)(=O)C1 | false | CC1CCC(C(C)C)CC(C)(C)C1 | O=S1(=O)CCC=CCC1 | 204.291 | 52.1286 | 0.6041 | 3 | 1 | 29 | 54.37 |
NC(=S)N(O)C1=C(OCC1O)C#C | C#CC1=C(N(O)C(N)=S)C(O)CO1 | false | CCC1CCC(C)C1C(C)C(C)C | C1=COCC1 | 200.219 | 48.2287 | -0.8429 | 4 | 3 | 21 | 78.95 |
CNC(=S)NC1=NCCCC11CN1 | CNC(=S)NC1=NCCCC12CN2 | false | CCC(C)CC1CCCCC12CC2 | C1=NCCCC12CN2 | 198.295 | 57.0631 | -0.3854 | 3 | 3 | 27 | 58.36 |
CC1(N)CNS(=O)(=O)C=C1OC=C | C=COC1=CS(=O)(=O)NCC1(C)N | false | CCCC1CC(C)(C)CCC1(C)C | O=S1(=O)C=CCCN1 | 204.251 | 48.8799 | -0.3617 | 4 | 2 | 25 | 81.42 |
CNN(C)S(=O)(=O)CC1C(N)C1O | CNN(C)S(=O)(=O)CC1C(N)C1O | true | CCC(C)C(C)(C)CC1C(C)C1C | C1CC1 | 209.271 | 48.0817 | -2.2996 | 5 | 3 | 28 | 95.66 |
CC(CC(=O)C1=COC=C1Cl)C=O | CC(C=O)CC(=O)c1cocc1Cl | false | CCC(C)CC(C)C1CCCC1C | c1ccoc1 | 200.621 | 47.8935 | 2.3408 | 3 | 0 | 22 | 47.28 |
OS(=O)(=O)CC1CN1C1=CSC=C1 | O=S(=O)(O)CC1CN1c1ccsc1 | false | CC(C)(C)CC1CC1C1CCCC1 | c1cc(N2CC2)cs1 | 219.287 | 51.8686 | 0.8245 | 4 | 1 | 22 | 57.38 |
CC1=CC(=C)CN(NC=O)S1(=O)=O | C=C1C=C(C)S(=O)(=O)N(NC=O)C1 | false | CCCC1CC(C)CC(C)C1(C)C | C=C1C=CS(=O)(=O)NC1 | 202.235 | 47.7225 | -0.2472 | 3 | 1 | 23 | 66.48 |
CN=C1CC(C)NCCN1C(N)=S | CN=C1CC(C)NCCN1C(N)=S | true | CCC1CC(C)CCCC1C(C)C | N=C1CCNCCN1 | 200.311 | 58.9321 | -0.0579 | 3 | 2 | 29 | 53.65 |
CCC(=O)N(O)C(=S)N(C=C)N=C | C=CN(N=C)C(=S)N(O)C(=O)CC | false | CCC(C)C(C)C(C)C(CC)CC | 201.251 | 53.1065 | 0.9602 | 4 | 1 | 24 | 56.14 |
|
CC1CN2CCC3=C(SC=C3)C12C | CC1CN2CCc3ccsc3C12C | false | CC1CC2CCC3CCCC3C12C | c1cc2c(s1)C1CCN1CC2 | 193.315 | 56.112 | 2.4711 | 2 | 0 | 28 | 3.24 |
CN(C(=O)C1CC1)C(=S)NNC=O | CN(C(=O)C1CC1)C(=S)NNC=O | true | CCCCC(C)C(C)C(C)C1CC1 | C1CC1 | 201.251 | 50.4274 | -0.6097 | 3 | 2 | 24 | 61.44 |
CNN=CCON=C1OC=C(C)S1 | CNN=CCON=c1occ(C)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1occs1 | 201.251 | 50.3887 | 0.68702 | 6 | 1 | 24 | 59.12 |
NC1C=CC(=C)C1OS(=O)(=O)C#C | C#CS(=O)(=O)OC1C(=C)C=CC1N | false | CCC(C)(C)CC1C(C)CCC1C | C=C1C=CCC1 | 199.231 | 48.8812 | -0.2546 | 4 | 1 | 22 | 69.39 |
COC1=C2C(NC(C)C2=NS1)C#C | C#CC1NC(C)c2nsc(OC)c21 | false | CCC1CCC2C(C)CC(CC)C12 | c1snc2c1CNC2 | 194.259 | 51.7907 | 1.4902 | 4 | 1 | 23 | 34.15 |
CCCC=CN1C=NC2=NSC=C12 | CCCC=Cn1cnc2nscc21 | false | CCCCCC1CCC2CCCC12 | c1nc2nscc2[nH]1 | 193.275 | 55.643 | 2.7636 | 4 | 0 | 24 | 30.71 |
CCC(C)N(C=CC#N)S(N)(=O)=O | CCC(C)N(C=CC#N)S(N)(=O)=O | true | CCCCC(C(C)CC)C(C)(C)C | 203.267 | 49.4522 | 0.32768 | 3 | 1 | 26 | 87.19 |
|
C(NC1=CSN=N1)C1OCCC=C1 | C1=CC(CNc2csnn2)OCC1 | false | C1CCC(CCC2CCCC2)CC1 | C1=CC(CNc2csnn2)OCC1 | 197.263 | 51.8957 | 1.2951 | 5 | 1 | 24 | 47.04 |
CNC=C(C(N)=N)C1=C(N)SC=C1 | CNC=C(C(=N)N)c1ccsc1N | false | CCCC(C(C)C)C1CCCC1C | c1ccsc1 | 196.279 | 57.6822 | 0.82657 | 4 | 4 | 25 | 87.92 |
NC(=O)C(C=C)(C=O)C1=CSN=C1 | C=CC(C=O)(C(N)=O)c1cnsc1 | false | CCC(CC)(C(C)C)C1CCCC1 | c1cnsc1 | 196.231 | 49.2474 | 0.2511 | 4 | 1 | 21 | 73.05 |
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