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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1=C2OCCC=COC2=CS1 | OCc1scc2c1OCCC=CO2 | false | CCC1CCC2CCCCCCC12 | C1=COc2cscc2OCC1 | 198.243 | 50.1218 | 1.9154 | 4 | 1 | 23 | 38.69 |
CN1N=CC2=CSN=C2C1=NC=O | Cn1ncc2csnc2c1=NC=O | false | CCCC1C(C)CCC2CCCC21 | N=c1[nH]ncc2csnc12 | 194.219 | 48.013 | 0.0869 | 5 | 0 | 19 | 60.14 |
CS(=O)(=O)C(O)(C=O)C1CCC1O | CS(=O)(=O)C(O)(C=O)C1CCC1O | true | CCC(C)(C1CCC1C)C(C)(C)C | C1CCC1 | 208.235 | 44.5884 | -1.3106 | 5 | 2 | 25 | 91.67 |
O=C1SC=C2NC3=C(C=CCN3)N12 | O=c1scc2[nH]c3c(n12)C=CCN3 | false | CC1CCC2CC3CCCCC3C12 | O=c1scc2[nH]c3c(n12)C=CCN3 | 193.231 | 53.4184 | 1.1278 | 4 | 2 | 20 | 49.3 |
C1CC2C(CCN2C1)C1=NSC=C1 | c1cc(C2CCN3CCCC23)ns1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(C2CCN3CCCC23)ns1 | 194.303 | 54.067 | 2.0948 | 3 | 0 | 27 | 16.13 |
CCN1C(=N)OC2=C1NC(C)=C2Cl | CCn1c(=N)oc2c(Cl)c(C)[nH]c21 | false | CCC1C(C)CC2C(C)C(C)CC12 | N=c1[nH]c2[nH]ccc2o1 | 199.641 | 49.8304 | 2.02359 | 3 | 2 | 23 | 57.71 |
CN1N(C=C)C(=NC=N)C(Cl)=C1O | C=Cn1c(=NC=N)c(Cl)c(O)n1C | false | CCCC1C(C)C(C)C(C)C1CC | N=c1cc[nH][nH]1 | 200.629 | 50.8115 | 0.79387 | 4 | 2 | 22 | 66.3 |
O=S(=O)(C1CO1)C1NN=CC1C#C | C#CC1C=NNC1S(=O)(=O)C1CO1 | false | CCC1CCCC1C(C)(C)C1CC1 | O=S(=O)(C1CC=NN1)C1CO1 | 200.219 | 46.3985 | -1.078 | 5 | 1 | 21 | 71.06 |
C=CCC1=C(C=CC2CC2)C=CS1 | C=CCc1sccc1C=CC1CC1 | false | CCCC1CCCC1CCC1CC1 | C(=CC1CC1)c1ccsc1 | 190.311 | 59.978 | 3.8998 | 1 | 0 | 27 | 0 |
COCC1=NSC2=C1CC=CC=C2 | COCc1nsc2c1CC=CC=C2 | false | CCCC1CCC2CCCCCC12 | C1=CCc2cnsc2C=C1 | 193.271 | 54.705 | 2.415 | 3 | 0 | 24 | 22.12 |
CC=C1NC(=S)N(OCCO)C1C | CC=C1NC(=S)N(OCCO)C1C | true | CCCCC1C(C)CC(CC)C1C | C=C1CNC(=S)N1 | 202.279 | 53.8295 | 0.3927 | 3 | 2 | 27 | 44.73 |
NC(=N)C1(O)CC(O)C2=C1SC=N2 | N=C(N)C1(O)CC(O)c2ncsc21 | false | CC1CC(C)(C(C)C)C2CCCC12 | c1nc2c(s1)CCC2 | 199.235 | 47.5017 | -0.29623 | 5 | 4 | 22 | 103.22 |
O=S1(=O)COC23CC2C=COCC13 | O=S1(=O)COC23CC2C=COCC31 | false | CC1(C)CCC23CC2CCCCC13 | O=S1(=O)COC23CC2C=COCC31 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CC#CC1=C(CC(O)=O)SN=C1C | CC#Cc1c(C)nsc1CC(=O)O | false | CCCC1C(C)CCC1CC(C)C | c1cnsc1 | 195.243 | 50.7428 | 1.45002 | 3 | 1 | 22 | 50.19 |
C=CC(=C)S(=O)(=O)C1CC2NC2C1 | C=CC(=C)S(=O)(=O)C1CC2NC2C1 | true | CCC(C)C(C)(C)C1CC2CC2C1 | C1CC2NC2C1 | 199.275 | 51.9905 | 0.6037 | 3 | 1 | 26 | 56.08 |
CCC(CNC)C(C)C1=NN=NS1 | CCC(CNC)C(C)c1nnns1 | false | CCCC(CC)C(C)C1CCCC1 | c1nnns1 | 200.311 | 53.8267 | 1.2822 | 5 | 1 | 29 | 50.7 |
CC(CC(N)C#CC=C)NC(N)=S | C=CC#CC(N)CC(C)NC(N)=S | false | CCCCC(C)CC(C)CC(C)C | 197.307 | 59.9485 | 0.1149 | 2 | 3 | 28 | 64.07 |
|
NC1C(O)C11C(=C)OC2=CSN=C12 | C=C1Oc2csnc2C12C(N)C2O | false | CC1CC2CCCC2C12C(C)C2C | C=C1Oc2csnc2C12CC2 | 196.231 | 47.5422 | -0.0112 | 5 | 2 | 21 | 68.37 |
CNC(C#N)S(=O)(=O)C1=NCCN1 | CNC(C#N)S(=O)(=O)C1=NCCN1 | true | CCC(CC)C(C)(C)C1CCCC1 | C1=NCCN1 | 202.239 | 47.6852 | -1.57052 | 6 | 2 | 23 | 94.35 |
CC1=CC2CC2NCC2=NSC1=N2 | CC1=CC2CC2NCc2nsc1n2 | false | CC1CC2CC2CCC2CCC1C2 | C1=CC2CC2NCc2nsc1n2 | 193.275 | 52.2947 | 1.4331 | 4 | 1 | 24 | 37.81 |
C1ON=CC=COC2=CC(O1)=NS2 | C1=COc2cc(ns2)OCON=C1 | false | C1CCCCC2CCC(CCC1)C2 | C1=COc2cc(ns2)OCON=C1 | 198.203 | 46.954 | 1.3879 | 6 | 0 | 19 | 52.94 |
CCC(C(C)O)(C1CO1)S(C)(=O)=O | CCC(C(C)O)(C1CO1)S(C)(=O)=O | true | CCC(C(C)C)(C1CC1)C(C)(C)C | C1CO1 | 208.279 | 49.2866 | -0.0406 | 4 | 1 | 29 | 66.9 |
CNS(=O)(=O)C1(CC1CN)C1CC1 | CNS(=O)(=O)C1(C2CC2)CC1CN | false | CCC1CC1(C1CC1)C(C)(C)CC | C1CC1C1CC1 | 204.295 | 50.5959 | -0.337 | 3 | 2 | 29 | 72.19 |
CCCCCN1NSC(=NO)C1=N | CCCCCn1[nH]sc(=NO)c1=N | false | CCCCCC1CCC(CC)C1C | N=c1[nH][nH]sc1=N | 202.283 | 49.3889 | 0.83727 | 5 | 3 | 27 | 77.16 |
CC=CN(C(N)=S)C(=O)C=CC=C | C=CC=CC(=O)N(C=CC)C(N)=S | false | CCCCC(C)C(CCC)C(C)C | 196.275 | 57.7824 | 1.3344 | 2 | 1 | 25 | 46.33 |
|
CC#CC1(C)C(=C)C=COS1(=O)=O | C=C1C=COS(=O)(=O)C1(C)C#CC | false | CCCC1(C)C(C)CCCC1(C)C | C=C1C=COS(=O)(=O)C1 | 198.243 | 50.1398 | 1.1983 | 3 | 0 | 23 | 43.37 |
CC(C1=C(C=O)N=NO1)S(C)(=O)=O | CC(c1onnc1C=O)S(C)(=O)=O | false | CCC1CCCC1C(C)C(C)(C)C | c1conn1 | 204.207 | 42.9443 | -0.0123 | 6 | 0 | 21 | 90.13 |
CNC1=NCCC(O)S(=O)(=O)CN1 | CNC1=NCCC(O)S(=O)(=O)CN1 | true | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CCCN=CNC1 | 207.255 | 48.908 | -1.7542 | 6 | 3 | 26 | 90.79 |
CCC(C=O)=C1NC(=S)NOC=N1 | CCC(C=O)=C1N=CONC(=S)N1 | false | CCC(CC)C1CCCCC(C)C1 | C=C1N=CONC(=S)N1 | 199.235 | 51.8274 | 0.2445 | 4 | 2 | 22 | 62.72 |
CON(C(N)=S)C(=CC=O)C1CO1 | CON(C(N)=S)C(=CC=O)C1CO1 | true | CCCC(C1CC1)C(CC)C(C)C | C1CO1 | 202.235 | 49.5204 | -0.425 | 4 | 1 | 23 | 68.09 |
OCC(=C)CON1C=C(O)C(Cl)=C1 | C=C(CO)COn1cc(O)c(Cl)c1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 203.625 | 48.7796 | 0.8242 | 4 | 2 | 23 | 54.62 |
CC1CC=NN=C2SNC(=N2)C1C | CC1CC=NN=C2N=C(NS2)C1C | false | CC1CCCCC2CCC(C2)C1C | C1=NN=C2N=C(CCC1)NS2 | 196.279 | 57.0337 | 1.654 | 5 | 1 | 25 | 49.11 |
C1CC2=C(O1)SN=C2C1C=NN=C1 | C1=NN=CC1c1nsc2c1CCO2 | false | C1CCC(C2CCC3CCCC32)C1 | C1=NN=CC1c1nsc2c1CCO2 | 193.231 | 51.038 | 1.2318 | 5 | 0 | 20 | 46.84 |
C=C1CN(C(=S)N2CC2)C(=N)C=C1 | C=C1C=CC(=N)N(C(=S)N2CC2)C1 | false | CC1CCC(C)C(C(C)C2CC2)C1 | C=C1C=CC(=N)N(C(=S)N2CC2)C1 | 193.275 | 56.8837 | 0.99217 | 2 | 1 | 24 | 30.1 |
CC(=C(CCC=O)C#C)S(N)(=O)=O | C#CC(CCC=O)=C(C)S(N)(=O)=O | false | CCCCC(CC)C(C)C(C)(C)C | 201.247 | 49.9382 | 0.1612 | 3 | 1 | 24 | 77.23 |
|
CC(N)CC1=C(OC=NO)SC=N1 | CC(N)Cc1ncsc1OC=NO | false | CCCCC1CCCC1CC(C)C | c1cscn1 | 201.251 | 50.3739 | 0.8291 | 6 | 2 | 24 | 80.73 |
CCCC1(C)CCC2CNC(=S)N12 | CCCC1(C)CCC2CNC(=S)N21 | false | CCCC1(C)CCC2CCC(C)C21 | S=C1NCC2CCCN12 | 198.335 | 58.7747 | 1.8977 | 1 | 1 | 31 | 15.27 |
CC(O)C=C(CO)S(=O)(=O)N(C)N | CC(O)C=C(CO)S(=O)(=O)N(C)N | true | CCC(CC(C)C)C(C)(C)C(C)C | 210.255 | 47.7198 | -1.6213 | 5 | 3 | 27 | 103.86 |
|
N=CN1OC2C3CCCC23NC1=S | N=CN1OC2C3CCCC32NC1=S | false | CCC1CC2C3CCCC32CC1C | S=C1NOC2C3CCCC32N1 | 197.263 | 51.3014 | 0.63627 | 3 | 2 | 24 | 48.35 |
CS(=O)(=O)C(CC1CN1)(C=O)C=O | CS(=O)(=O)C(C=O)(C=O)CC1CN1 | false | CCC(CC)(CC1CC1)C(C)(C)C | C1CN1 | 205.235 | 46.1105 | -1.4705 | 5 | 1 | 24 | 90.22 |
CN1C2C(=C)CNC(C1=O)S2(=O)=O | C=C1CNC2C(=O)N(C)C1S2(=O)=O | false | CC1CCC2C(C)C(C)C1C2(C)C | C=C1CNC2C(=O)NC1S2(=O)=O | 202.235 | 46.4085 | -1.3152 | 4 | 1 | 23 | 66.48 |
NCC(=C)C1=C(N)C(C=C)=C(N)S1 | C=Cc1c(N)sc(C(=C)CN)c1N | false | CCC(C)C1CC(C)C(CC)C1C | c1ccsc1 | 195.291 | 61.3232 | 1.5274 | 4 | 3 | 26 | 78.06 |
OCC12CC1CN=C1C=CSN1C2 | OCC12CC1CN=C1C=CSN1C2 | true | CCC12CC3CCCC3CCC1C2 | C1=CC2=NCC3CC3CN2S1 | 196.275 | 53.3648 | 0.8746 | 4 | 1 | 25 | 35.83 |
O=CCCC1=C2C=NC=NC2=CS1 | O=CCCc1scc2ncncc12 | false | CCCCC1CCC2CCCCC12 | c1ncc2cscc2n1 | 192.243 | 51.8 | 1.8228 | 4 | 0 | 21 | 42.85 |
NC1C2CNC(=O)C(C12)S(O)(=O)=O | NC1C2CNC(=O)C(S(=O)(=O)O)C12 | false | CC1CCC2C(C)C2C1C(C)(C)C | O=C1CC2CC2CN1 | 206.223 | 43.3017 | -2.0541 | 4 | 3 | 23 | 109.49 |
OCC1=CCNC(=S)N(O)C(=C)C1 | C=C1CC(CO)=CCNC(=S)N1O | false | CCC1CCCC(C)C(C)C(C)C1 | C=C1CC=CCNC(=S)N1 | 200.263 | 53.152 | 0.3882 | 3 | 3 | 25 | 55.73 |
CC1N2C=NCC22C(O)C2S1(=O)=O | CC1N2C=NCC23C(O)C3S1(=O)=O | false | CC1C2CCCC23C(C)C3C1(C)C | O=S1(=O)CN2C=NCC23CC31 | 202.235 | 46.1056 | -1.4134 | 5 | 1 | 23 | 69.97 |
CC(C)(NCC=C)C1=C(O)N=CS1 | C=CCNC(C)(C)c1scnc1O | false | CCCCC(C)(C)C1CCCC1C | c1cscn1 | 198.291 | 55.0045 | 1.8594 | 4 | 2 | 27 | 45.15 |
O=C1C2CN2N2C11CC1OS2(=O)=O | O=C1C2CN2N2C13CC3OS2(=O)=O | false | CC1C2CC2C2C(C)(C)CC3CC312 | O=C1C2CN2N2C13CC3OS2(=O)=O | 202.191 | 38.4808 | -1.7436 | 5 | 0 | 19 | 66.69 |
OCC(CN=C1NC=CS1)NC=N | N=CNC(CO)CN=c1[nH]ccs1 | false | CCCC(CC)CCC1CCCC1 | N=c1[nH]ccs1 | 200.267 | 51.8929 | -0.46553 | 4 | 4 | 25 | 84.26 |
CC12CC1NS(=O)(=O)C=CC(=N)N2 | CC12CC1NS(=O)(=O)C=CC(=N)N2 | true | CC1CCC(C)(C)CC2CC2(C)C1 | N=C1C=CS(=O)(=O)NC2CC2N1 | 201.251 | 48.8679 | -0.46903 | 3 | 3 | 24 | 82.05 |
CNCC1C2CC(C=C2)N1C(N)=S | CNCC1C2C=CC(C2)N1C(N)=S | false | CCCC1C2CCC(C2)C1C(C)C | C1=CC2CC1CN2 | 197.307 | 57.3741 | 0.0783 | 2 | 2 | 28 | 41.29 |
NCC(CC1=CC(=N)N(O)S1)C#C | C#CC(CN)Cc1cc(=N)n(O)s1 | false | CCC(CC)CC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 197.263 | 50.4296 | 0.01697 | 5 | 3 | 24 | 75.03 |
CC(=COC=CNC(N)=S)C1CN1 | CC(=COC=CNC(N)=S)C1CN1 | true | CC(C)CCCCCC(C)C1CC1 | C1CN1 | 199.279 | 55.6938 | 0.183 | 3 | 3 | 26 | 69.22 |
CN1CCC2=CSC(CC3CC3)=C12 | CN1CCc2csc(CC3CC3)c21 | false | CC1CCC2CCC(CC3CC3)C12 | c1sc(CC2CC2)c2c1CCN2 | 193.315 | 57.721 | 2.6929 | 2 | 0 | 28 | 3.24 |
CCC(C(C#C)=C(C)C)S(N)(=O)=O | C#CC(=C(C)C)C(CC)S(N)(=O)=O | false | CCC(C(C)C)C(CC)C(C)(C)C | 201.291 | 54.3932 | 1.0231 | 2 | 1 | 28 | 60.16 |
|
CC1C2OC3(CC2N(C)C3)S1(=O)=O | CC1C2OC3(CC2N(C)C3)S1(=O)=O | true | CC1CC23CC1C(C2)C(C)C3(C)C | O=S1(=O)CC2OC13CNC2C3 | 203.263 | 47.0208 | -0.3975 | 4 | 0 | 26 | 46.61 |
NC(=O)C1=C(N)C(=O)C(Cl)=CC=N1 | NC(=O)c1nccc(Cl)c(=O)c1N | false | CC(C)C1CCCC(C)C(C)C1C | O=c1cccncc1 | 199.597 | 48.4473 | -0.2237 | 4 | 2 | 19 | 99.07 |
CC(C#N)C1=CC(C)OS(=O)(=O)C1 | CC1C=C(C(C)C#N)CS(=O)(=O)O1 | false | CCC(C)C1CC(C)CC(C)(C)C1 | O=S1(=O)CC=CCO1 | 201.247 | 47.1938 | 0.82098 | 4 | 0 | 24 | 67.16 |
CCS(=O)(=O)OCC(C=C)C1CO1 | C=CC(COS(=O)(=O)CC)C1CO1 | false | CCC(CCC(C)(C)CC)C1CC1 | C1CO1 | 206.263 | 48.8398 | 0.5537 | 4 | 0 | 27 | 55.9 |
O=CC1(CC2=C(N=CS2)C1=O)C#N | N#CC1(C=O)Cc2scnc2C1=O | false | CCC1(CC)CC2CCCC2C1C | O=C1CCc2scnc21 | 192.199 | 44.2585 | 0.59078 | 5 | 0 | 17 | 70.82 |
O=C1CC2CS(=O)(=O)CC1S2(=O)=O | O=C1CC2CS(=O)(=O)CC1S2(=O)=O | true | CC1CC2CC(C)(C)CC1C2(C)C | O=C1CC2CS(=O)(=O)CC1S2(=O)=O | 224.259 | 44.7736 | -1.4604 | 5 | 0 | 21 | 85.35 |
COC1=CC2(C)COC1S(=O)(=O)O2 | COC1=CC2(C)COC1S(=O)(=O)O2 | true | CCC1CC2(C)CCC1C(C)(C)C2 | O=S1(=O)OC2C=CC1OC2 | 206.219 | 43.2418 | -0.0083 | 5 | 0 | 23 | 61.83 |
CC1CC1CC(=CS(O)(=O)=O)C#N | CC1CC1CC(C#N)=CS(=O)(=O)O | false | CCC(CC1CC1C)CC(C)(C)C | C1CC1 | 201.247 | 47.1326 | 1.32778 | 3 | 1 | 24 | 78.16 |
CNC1(CC(=C)C2=CSC=C12)C=O | C=C1CC(C=O)(NC)c2cscc21 | false | CCC1(CC)CC(C)C2CCCC21 | C=C1CCc2cscc21 | 193.271 | 54.7717 | 1.7786 | 3 | 1 | 24 | 29.1 |
CN1C=C(Cl)C(CC(N)CC#C)=C1 | C#CCC(N)Cc1cn(C)cc1Cl | false | CCCC(C)CC1CC(C)CC1C | c1cc[nH]c1 | 196.681 | 55.5524 | 1.5716 | 2 | 1 | 26 | 30.95 |
CCN1SC(=O)C(=C1)C1CC(C)O1 | CCn1cc(C2CC(C)O2)c(=O)s1 | false | CCC1CC(C)C(C2CC(C)C2)C1 | O=c1s[nH]cc1C1CCO1 | 199.275 | 52.158 | 1.7796 | 4 | 0 | 26 | 31.23 |
CONC(=S)NCCN(C)CC#C | C#CCN(C)CCNC(=S)NOC | false | CCCC(C)CCCC(C)CCC | 201.295 | 57.0754 | -0.4231 | 3 | 2 | 28 | 36.53 |
|
CC(OCCN(N=C)C(N)=S)C#N | C=NN(CCOC(C)C#N)C(N)=S | false | CCC(C)CCCC(CC)C(C)C | 200.267 | 54.0674 | 0.07628 | 4 | 1 | 25 | 74.64 |
|
O=S1(=O)C2CC3NC1CC3(C2)C#C | C#CC12CC3CC1NC(C2)S3(=O)=O | false | CCC12CC3CC1CC(C2)C3(C)C | O=S1(=O)C2CC3CC1NC3C2 | 197.259 | 48.5365 | -0.1152 | 3 | 1 | 24 | 46.17 |
NNC(=O)CN=C1SNC(=C1)C#C | C#Cc1cc(=NCC(=O)NN)s[nH]1 | false | CCC(C)CCC1CCC(CC)C1 | N=c1cc[nH]s1 | 196.235 | 49.3648 | -1.0519 | 4 | 3 | 21 | 83.27 |
CCN1CCNC2=C1SN=C2C=O | CCN1CCNc2c(C=O)nsc21 | false | CCC1CCC2C(CC)CCCC12 | c1nsc2c1NCCN2 | 197.263 | 53.8782 | 1.2074 | 5 | 1 | 24 | 45.23 |
CC1(C)C(O)CC1S(=O)(=O)ON=C | C=NOS(=O)(=O)C1CC(O)C1(C)C | false | CCCC(C)(C)C1CC(C)C1(C)C | C1CCC1 | 207.251 | 47.7466 | 0.1078 | 5 | 1 | 26 | 75.96 |
O=C1OC2=CSC(C=CC3CN13)=N2 | O=C1Oc2csc(n2)C=CC2CN12 | false | CC1CC2CCC(CCC3CC13)C2 | O=C1Oc2csc(n2)C=CC2CN12 | 194.215 | 47.666 | 1.3529 | 4 | 0 | 19 | 42.2 |
CC12CC(N)CC(C1)NNC(=S)N2 | CC12CC(N)CC(C1)NNC(=S)N2 | true | CC1CCC2CC(C)CC(C)(C1)C2 | S=C1NNC2CCCC(C2)N1 | 200.311 | 56.0245 | -0.3928 | 3 | 4 | 29 | 62.11 |
CC1CC(CC(=O)C2=NN=CS2)N1 | CC1CC(CC(=O)c2nncs2)N1 | false | CC1CC(CC(C)C2CCCC2)C1 | O=C(CC1CCN1)c1nncs1 | 197.263 | 49.8592 | 0.8613 | 5 | 1 | 24 | 54.88 |
CC1C2C(CC=NO)NNC(=S)N12 | CC1C2C(CC=NO)NNC(=S)N12 | true | CCCCC1CCC(C)C2C(C)C12 | S=C1NNCC2CN12 | 200.267 | 52.6419 | -0.3295 | 4 | 3 | 25 | 59.66 |
COC1CNC2C(=C)S(=O)(=O)C=C12 | C=C1C2NCC(OC)C2=CS1(=O)=O | false | CCC1CCC2C1CC(C)(C)C2C | C=C1C2NCCC2=CS1(=O)=O | 201.247 | 48.7305 | -0.2008 | 4 | 1 | 24 | 55.4 |
C=C1CC2=C(CCO1)SC=C2C=O | C=C1Cc2c(C=O)csc2CCO1 | false | CCC1CCC2CCCC(C)CC12 | C=C1Cc2ccsc2CCO1 | 194.255 | 52.2065 | 2.1895 | 3 | 0 | 23 | 26.3 |
OC1CC(C=C1C#C)S(=O)(=O)C=C | C#CC1=CC(S(=O)(=O)C=C)CC1O | false | CCC1CC(C(C)(C)CC)CC1C | C1=CCCC1 | 198.243 | 50.4446 | 0.2375 | 3 | 1 | 23 | 54.37 |
C=CC1=C(C#C)C(=O)SN1CC=O | C#Cc1c(C=C)n(CC=O)sc1=O | false | CCCC1CC(C)C(CC)C1CC | O=c1cc[nH]s1 | 193.227 | 52.669 | 0.733 | 4 | 0 | 20 | 39.07 |
CNC1C=CC(C)OS(=O)(=O)C1O | CNC1C=CC(C)OS(=O)(=O)C1O | true | CCC1CCC(C)CC(C)(C)C1C | O=S1(=O)CCC=CCO1 | 207.251 | 47.4613 | -0.8025 | 5 | 2 | 26 | 75.63 |
OS(=O)(=O)C1CC2=CC=NC=C2O1 | O=S(=O)(O)C1Cc2ccncc2O1 | false | CC(C)(C)C1CC2CCCCC2C1 | c1cc2c(cn1)OCC2 | 201.203 | 43.9056 | 0.2304 | 4 | 1 | 20 | 76.49 |
CNC(C)C(=O)COC1=CC=CS1 | CNC(C)C(=O)COc1cccs1 | false | CCC(C)C(C)CCC1CCCC1 | c1ccsc1 | 199.275 | 53.3427 | 1.3039 | 4 | 1 | 26 | 38.33 |
NC1=CSC(=C1)C(=O)CCCC=O | Nc1csc(C(=O)CCCC=O)c1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 197.259 | 52.9769 | 1.8822 | 4 | 1 | 24 | 60.16 |
CC1C(C#N)C2NC3=NSN=C3C12 | CC1C(C#N)C2Nc3nsnc3C12 | false | CCC1C(C)C2C3CCCC3CC12 | C1CC2c3nsnc3NC12 | 192.247 | 48.3277 | 1.20528 | 5 | 1 | 21 | 61.6 |
CCCC(=N)N1CCC2=C1SN=N2 | CCCC(=N)N1CCc2nnsc21 | false | CCCC(C)C1CCC2CCCC21 | C1Cc2nnsc2N1 | 196.279 | 53.5937 | 1.67797 | 4 | 1 | 25 | 52.87 |
CN(C)C1=C(Cl)C(O)=C(NC=O)S1 | CN(C)c1sc(NC=O)c(O)c1Cl | false | CCCC1CC(C(C)C)C(C)C1C | c1ccsc1 | 220.681 | 55.0075 | 1.7414 | 4 | 2 | 22 | 52.57 |
O=S1(=O)ON=C2NCC3CCC12C3 | O=S1(=O)ON=C2NCC3CCC21C3 | false | CC1(C)CCC2CCC3CCC21C3 | O=S1(=O)ON=C2NCC3CCC21C3 | 202.235 | 45.5145 | -0.198 | 5 | 1 | 23 | 67.76 |
CC=CC(=CC=C)C1=CSC=C1O | C=CC=C(C=CC)c1cscc1O | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 192.283 | 58.9718 | 3.5992 | 2 | 1 | 25 | 20.23 |
CC(N)C1=C2C3C(CC2=CS1)N3C | CC(N)c1scc2c1C1C(C2)N1C | false | CC(C)C1CCC2CC3C(C)C3C21 | c1scc2c1CC1NC21 | 194.303 | 54.9174 | 1.679 | 3 | 1 | 27 | 29.03 |
OC12CCC3(NS(=O)(=O)C1C23)C#C | C#CC12CCC3(O)C1C3S(=O)(=O)N2 | false | CCC12CCC3(C)C(C13)C(C)(C)C2 | O=S1(=O)NC2CCC3C2C31 | 199.231 | 45.0813 | -1.1853 | 3 | 2 | 22 | 66.4 |
OC1=CSN=C1CCC(=C)C1CN1 | C=C(CCc1nscc1O)C1CN1 | false | CC1CCCC1CCC(C)C1CC1 | C=C(CCc1ccsn1)C1CN1 | 196.275 | 53.0305 | 1.3093 | 4 | 2 | 25 | 55.06 |
CCC(O)(C=C)C1NC1S(N)(=O)=O | C=CC(O)(CC)C1NC1S(N)(=O)=O | false | CCC(C)(CC)C1CC1C(C)(C)C | C1CN1 | 206.267 | 49.2567 | -1.1001 | 4 | 3 | 27 | 102.33 |
CC(O)C(C)N1NC(=O)C(Cl)=C1O | CC(O)C(C)n1[nH]c(=O)c(Cl)c1O | false | CC(C)C(C)C1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 206.629 | 48.1193 | 0.4772 | 4 | 3 | 24 | 78.25 |
CCC1C2OC3CC2C1S(=O)(=O)C3 | CCC1C2OC3CC2C1S(=O)(=O)C3 | true | CCC1C2CC3CC2C1C(C)(C)C3 | O=S1(=O)CC2CC3C(CC31)O2 | 202.275 | 48.1238 | 0.5969 | 3 | 0 | 27 | 43.37 |
CCC=C(N1C=CSC1=N)C(O)=O | CCC=C(C(=O)O)n1ccsc1=N | false | CCCC(C(C)C)C1CCCC1C | N=c1[nH]ccs1 | 198.247 | 50.3635 | 1.36457 | 4 | 2 | 23 | 66.08 |
NC1=CC=C(S1)C1CC1(N)C(O)=O | Nc1ccc(C2CC2(N)C(=O)O)s1 | false | CC1CCC(C2CC2(C)C(C)C)C1 | c1csc(C2CC2)c1 | 198.247 | 50.6436 | 0.5997 | 4 | 3 | 23 | 89.34 |
CC1C=CC2=NSN=C2C1C1CC1 | CC1C=Cc2nsnc2C1C1CC1 | false | CC1CCC2CCCC2C1C1CC1 | C1=Cc2nsnc2C(C2CC2)C1 | 192.287 | 53.572 | 2.6946 | 3 | 0 | 25 | 25.78 |
CC(O)(CN1SC(=O)OC1=N)C#C | C#CC(C)(O)Cn1sc(=O)oc1=N | false | CCC(C)(C)CC1CC(C)CC1C | N=c1[nH]sc(=O)o1 | 200.219 | 46.1565 | -0.63353 | 6 | 2 | 21 | 79.22 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.