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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C)CC1=C(O)C(SN1)=NO | CCN(C)Cc1[nH]sc(=NO)c1O | false | CCC(C)CC1CCC(CC)C1C | N=c1cc[nH]s1 | 203.267 | 49.692 | 0.5234 | 5 | 3 | 26 | 71.85 |
CN(C)N=COC1=C(CO)SC=C1 | CN(C)N=COc1ccsc1CO | false | CCC1CCCC1CCCC(C)C | c1ccsc1 | 200.263 | 53.0488 | 1.1241 | 5 | 1 | 25 | 45.06 |
CN=C1N(C=CCN)C(=S)NC1=C | C=C1NC(=S)N(C=CCN)C1=NC | false | CCCCC1C(C)CC(C)C1CC | C=C1NC(=S)NC1=N | 196.279 | 58.2661 | 0.1909 | 3 | 2 | 25 | 53.65 |
CC1CC(CO1)OCS(=O)(=O)C=O | CC1CC(OCS(=O)(=O)C=O)CO1 | false | CCC(C)(C)CCC1CCC(C)C1 | C1CCOC1 | 208.235 | 45.4413 | -0.2571 | 5 | 0 | 25 | 69.67 |
O=S1(=O)CC2(CC3CN3C2)N=CN1 | O=S1(=O)CC2(CC3CN3C2)N=CN1 | true | CC1(C)CCCC2(CC3CC3C2)C1 | O=S1(=O)CC2(CC3CN3C2)N=CN1 | 201.251 | 48.1235 | -1.2256 | 4 | 1 | 24 | 61.54 |
CC1=NC2=C(CCC=COC2=O)S1 | Cc1nc2c(s1)CCC=COC2=O | false | CC1CC2CCCCCC(C)C2C1 | O=C1OC=CCCc2scnc21 | 195.243 | 49.7275 | 2.06822 | 4 | 0 | 22 | 39.19 |
CC(=C)C1=C(OS(N)(=O)=O)C=CS1 | C=C(C)c1sccc1OS(N)(=O)=O | false | CC(C)C1CCCC1CC(C)(C)C | c1ccsc1 | 219.287 | 52.7622 | 1.3635 | 4 | 1 | 22 | 69.39 |
CC(C)CS(=O)(=O)C1N(C)C1(C)C | CC(C)CS(=O)(=O)C1N(C)C1(C)C | true | CC(C)CC(C)(C)C1C(C)C1(C)C | C1CN1 | 205.323 | 54.2548 | 1.1073 | 3 | 0 | 32 | 37.15 |
CNC1=CC2=C(S1)C(C)=C(NC)O2 | CNc1cc2oc(NC)c(C)c2s1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2sccc2o1 | 196.275 | 57.9214 | 2.88612 | 4 | 2 | 25 | 37.2 |
NCC#CC(C=CS(O)(=O)=O)C#C | C#CC(C#CCN)C=CS(=O)(=O)O | false | CCCCC(CC)CCC(C)(C)C | 199.231 | 49.842 | -0.4006 | 3 | 2 | 22 | 80.39 |
|
CC(C(=O)S(O)(=O)=O)C(C)(O)C=C | C=CC(C)(O)C(C)C(=O)S(=O)(=O)O | false | CCC(C)(C)C(C)C(C)C(C)(C)C | 208.235 | 46.5404 | -0.0261 | 4 | 2 | 25 | 91.67 |
|
CCN1NC(=S)NC2C(C)NCC12 | CCN1NC(=S)NC2C(C)NCC21 | false | CCC1CC(C)CC2C(C)CCC12 | S=C1NNC2CNCC2N1 | 200.311 | 56.2901 | -0.5701 | 3 | 3 | 29 | 39.33 |
CC1CCC=C(C1)NS(=O)(=O)C#N | CC1CCC=C(NS(=O)(=O)C#N)C1 | false | CCC(C)(C)CC1CCCC(C)C1 | C1=CCCCC1 | 200.263 | 48.7665 | 1.09078 | 3 | 1 | 25 | 69.96 |
CC(=C)CC(CO)C1=NNC(=N)S1 | C=C(C)CC(CO)c1n[nH]c(=N)s1 | false | CCC(CC(C)C)C1CCC(C)C1 | N=c1[nH]ncs1 | 199.279 | 51.5772 | 0.99277 | 4 | 3 | 26 | 72.76 |
CC12CS(=O)(=O)NC1CC=NN=C2 | CC12C=NN=CCC1NS(=O)(=O)C2 | false | CC1(C)CC2CCCCCC2(C)C1 | O=S1(=O)CC2C=NN=CCC2N1 | 201.251 | 50.4185 | -0.2454 | 4 | 1 | 24 | 70.89 |
CC(=C)CCCN(N)S(=O)(=O)CO | C=C(C)CCCN(N)S(=O)(=O)CO | false | CCC(C)(C)C(C)CCCC(C)C | 208.283 | 50.947 | -0.202 | 4 | 2 | 29 | 83.63 |
|
CC=CC1=CCC2(CNS2(=O)=O)O1 | CC=CC1=CCC2(CNS2(=O)=O)O1 | true | CCCC1CCC2(CCC2(C)C)C1 | O=S1(=O)NCC12CC=CO2 | 201.247 | 48.2525 | 0.496 | 3 | 1 | 24 | 55.4 |
OC1=CSC2=NC3CC=CC3ON12 | OC1=CSC2=NC3CC=CC3ON12 | true | CC1CCC2CC3CCCC3CC12 | C1=CC2ON3C=CSC3=NC2C1 | 196.231 | 49.9948 | 1.3904 | 5 | 1 | 21 | 45.06 |
CC1=NNCC(=C)C1=CNC(N)=S | C=C1CNN=C(C)C1=CNC(N)=S | false | CC(C)CCC1C(C)CCCC1C | C=C1C=NNCC1=C | 196.279 | 58.2558 | 0.2388 | 3 | 3 | 25 | 62.44 |
OCC12CC(C1)CNS(=O)(=O)C2O | O=S1(=O)NCC2CC(CO)(C2)C1O | false | CCC12CC(CCC(C)(C)C1C)C2 | O=S1(=O)CC2CC(CN1)C2 | 207.251 | 45.1721 | -1.3735 | 4 | 3 | 26 | 86.63 |
NCC(=C)CC1CCN(O1)C(N)=S | C=C(CN)CC1CCN(C(N)=S)O1 | false | CCC(C)CC1CCC(C(C)C)C1 | C1CNOC1 | 201.295 | 55.7928 | 0.1409 | 3 | 2 | 28 | 64.51 |
CC1=C2N(O)S(=O)(=O)C(=O)C2=CC1 | CC1=C2C(=CC1)C(=O)S(=O)(=O)N2O | false | CC1CCC2C1C(C)C(C)(C)C2C | O=C1C2=CCC=C2NS1(=O)=O | 201.203 | 42.9523 | 0.1517 | 4 | 1 | 20 | 74.68 |
NC(=S)N1NC(C2CC2)C2CCC12 | NC(=S)N1NC(C2CC2)C2CCC21 | false | CC(C)C1CC(C2CC2)C2CCC12 | C1CC1C1NNC2CCC21 | 197.307 | 54.7841 | 0.6074 | 2 | 2 | 28 | 41.29 |
CCC1C(C1C1=NC=NS1)N(C)C | CCC1C(c2ncns2)C1N(C)C | false | CCC1C(C(C)C)C1C1CCCC1 | c1nsc(C2CC2)n1 | 197.307 | 53.906 | 1.5917 | 4 | 0 | 28 | 29.02 |
CN1CC2CS(=O)(=O)N2C(=N)C1=O | CN1CC2CS(=O)(=O)N2C(=N)C1=O | true | CC1CC2CC(C)(C)C2C(C)C1C | N=C1C(=O)NCC2CS(=O)(=O)N12 | 203.223 | 44.7775 | -1.55033 | 4 | 1 | 22 | 81.54 |
NC1CNC1C1=C(O)N=C(S1)C#C | C#Cc1nc(O)c(C2NCC2N)s1 | false | CCC1CC(C)C(C2CCC2C)C1 | c1ncc(C2CCN2)s1 | 195.247 | 50.4329 | -0.1984 | 5 | 3 | 22 | 71.17 |
OC(CCC#C)C#CC1=CC=NS1 | C#CCCC(O)C#Cc1ccns1 | false | CCCCC(C)CCC1CCCC1 | c1cnsc1 | 191.255 | 53.0658 | 1.2689 | 3 | 1 | 22 | 33.12 |
CC(N)C(C)=CCC1=CSC(=O)O1 | CC(=CCc1csc(=O)o1)C(C)N | false | CC1CCC(CCC(C)C(C)C)C1 | O=c1occs1 | 199.275 | 53.9654 | 1.5373 | 4 | 1 | 26 | 56.23 |
CCN(C(=S)NC)C(NC)=NC=O | CCN(C(=S)NC)C(=NC=O)NC | false | CCCC(CC)C(CC)C(C)CC | 202.283 | 56.5964 | -0.4556 | 2 | 2 | 27 | 56.73 |
|
O=CC1CC2=CS(=O)(=O)CC2CN1 | O=CC1CC2=CS(=O)(=O)CC2CN1 | true | CCC1CCC2CC(C)(C)CC2C1 | O=S1(=O)C=C2CCNCC2C1 | 201.247 | 47.8315 | -0.5243 | 4 | 1 | 24 | 63.24 |
O=CN1C2C3OC(C=C3)C1S2(=O)=O | O=CN1C2C3C=CC(O3)C1S2(=O)=O | false | CCC1C2C3CCC(C3)C1C2(C)C | O=S1(=O)C2NC1C1C=CC2O1 | 201.203 | 42.1998 | -1.1374 | 4 | 0 | 20 | 63.68 |
NC(=S)N(O)C1CC1C(=O)NC=C | C=CNC(=O)C1CC1N(O)C(N)=S | false | CCCC(C)C1CC1C(C)C(C)C | C1CC1 | 201.251 | 50.6456 | -0.4306 | 3 | 3 | 24 | 78.59 |
CC12CC(C1)CCC1=C2C(Cl)=CN1 | CC12CC(CCc3[nH]cc(Cl)c31)C2 | false | CC1CCC2CCC3CC(C)(C3)C12 | c1cc2c([nH]1)CCC1CC2C1 | 195.693 | 54.1997 | 3.282 | 0 | 1 | 27 | 15.79 |
C=C(N1CCCC1=O)C1=NN=NS1 | C=C(c1nnns1)N1CCCC1=O | false | CC1CCCC1C(C)C1CCCC1 | C=C(c1nnns1)N1CCCC1=O | 196.235 | 47.685 | 0.5262 | 5 | 0 | 21 | 58.98 |
NS(=O)(=O)C12CC1C(=O)N1CC1C2 | NS(=O)(=O)C12CC3CN3C(=O)C1C2 | false | CC1C2CC2CC2(C(C)(C)C)CC12 | O=C1C2CC2CC2CN12 | 202.235 | 44.0632 | -1.3519 | 3 | 1 | 23 | 80.24 |
CC1=C(C)C2=C(OC=C2NC=O)S1 | Cc1sc2occ(NC=O)c2c1C | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2ccsc2o1 | 195.243 | 53.2517 | 2.67944 | 3 | 1 | 22 | 42.24 |
CC(=O)N1OCC2=C(C=CS2)C1=O | CC(=O)N1OCc2sccc2C1=O | false | CC(C)C1CCC2CCCC2C1C | O=C1NOCc2sccc21 | 197.215 | 45.9585 | 1.182 | 4 | 0 | 20 | 46.61 |
OC1CS(=O)(=O)NN2CCC3CC123 | O=S1(=O)CC(O)C23CC2CCN3N1 | false | CC1CC(C)(C)CC2CCC3CC123 | O=S1(=O)CCC23CC2CCN3N1 | 204.251 | 45.0903 | -1.3403 | 4 | 2 | 25 | 69.64 |
COC(=CCO)C1=COS(=O)(=O)C1 | COC(=CCO)C1=COS(=O)(=O)C1 | true | CCCC(CC)C1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 206.219 | 45.1326 | -0.2471 | 5 | 1 | 23 | 72.83 |
CONC(=S)NCC(C)OC(C)=O | CONC(=S)NCC(C)OC(C)=O | true | CCCC(C)CCC(C)CC(C)C | 206.267 | 51.9734 | -0.0365 | 4 | 2 | 27 | 59.59 |
|
CC12ONC(=O)C1(C)C2S(N)(=O)=O | CC12ONC(=O)C1(C)C2S(N)(=O)=O | true | CC1CCC2(C)C(C(C)(C)C)C12C | O=C1NOC2CC12 | 206.223 | 42.6349 | -1.5165 | 4 | 2 | 23 | 98.49 |
CCC1=C2CNC(=S)N(O)C2=CC1 | CCC1=C2CNC(=S)N(O)C2=CC1 | true | CCC1CCC2C(C)C(C)CCC12 | S=C1NCC2=CCC=C2N1 | 196.275 | 54.2432 | 1.5599 | 2 | 2 | 25 | 35.5 |
CC1CC2(CN2)C(=O)C1S(C)(=O)=O | CC1CC2(CN2)C(=O)C1S(C)(=O)=O | true | CC1CC2(CC2)C(C)C1C(C)(C)C | O=C1CCCC12CN2 | 203.263 | 48.1535 | -0.6495 | 4 | 1 | 26 | 73.15 |
CC1CC(C)(C)N(NC=N1)C(N)=S | CC1CC(C)(C)N(C(N)=S)NC=N1 | false | CC1CCCC(C(C)C)C(C)(C)C1 | C1=NCCCNN1 | 200.311 | 58.4101 | 0.6357 | 3 | 2 | 29 | 53.65 |
CN=C1N=C(C=NS1(=O)=O)C(C)=O | CN=C1N=C(C(C)=O)C=NS1(=O)=O | false | CCC1CC(C(C)C)CCC1(C)C | N=C1N=CC=NS1(=O)=O | 201.207 | 48.8868 | -0.5836 | 4 | 0 | 20 | 88.29 |
O=CC1C=C2CCC3OC23S1(=O)=O | O=CC1C=C2CCC3OC23S1(=O)=O | true | CCC1CC2CCC3CC23C1(C)C | O=S1(=O)CC=C2CCC3OC231 | 200.215 | 43.6928 | -0.2024 | 4 | 0 | 21 | 63.74 |
C=CC(N(C=N)C=O)C1=CN=CS1 | C=CC(c1cncs1)N(C=N)C=O | false | CCC(CC)C(CC)C1CCCC1 | c1cscn1 | 195.247 | 51.7387 | 1.43567 | 4 | 1 | 22 | 57.05 |
COC1CC(C)(C1)N1N=NSC1=O | COC1CC(C)(n2nnsc2=O)C1 | false | CCC1CC(C)(C2CCCC2C)C1 | O=c1snnn1C1CCC1 | 201.251 | 47.848 | 0.2238 | 6 | 0 | 24 | 57.01 |
CC1=NC=C(NS(C)(=O)=O)C=C1Cl | Cc1ncc(NS(C)(=O)=O)cc1Cl | false | CC1CCC(CC(C)(C)C)CC1C | c1ccncc1 | 220.681 | 52.4505 | 1.41492 | 3 | 1 | 22 | 59.06 |
C=C1C2C3CC(O3)C2CCS1(=O)=O | C=C1C2C3CC(O3)C2CCS1(=O)=O | true | CC1C2C3CC(C3)C2CCC1(C)C | C=C1C2C3CC(O3)C2CCS1(=O)=O | 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
CNC(=S)N1CC2(CN)NCC2O1 | CNC(=S)N1CC2(CN)NCC2O1 | true | CCC(C)C1CC2CCC2(CC)C1 | C1NOC2CNC12 | 202.283 | 53.0248 | -1.5928 | 4 | 3 | 27 | 62.55 |
NCCC(C=C)C1=C(Cl)C(N)=CN1 | C=CC(CCN)c1[nH]cc(N)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1cc[nH]c1 | 199.685 | 56.8245 | 1.8687 | 2 | 3 | 27 | 67.83 |
CN(C)C1C(N)C1N1SC(=O)N=C1 | CN(C)C1C(N)C1n1cnc(=O)s1 | false | CC1CCC(C2C(C)C2C(C)C)C1 | O=c1ncn(C2CC2)s1 | 200.267 | 50.8614 | -0.883 | 6 | 1 | 25 | 64.15 |
ClC1=CN(C=C1Cl)C(=N)C(=O)C#N | N#CC(=O)C(=N)n1cc(Cl)c(Cl)c1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 216.027 | 48.1967 | 1.71295 | 4 | 1 | 16 | 69.64 |
COC(=C)C1=NCCN1NC(N)=S | C=C(OC)C1=NCCN1NC(N)=S | false | CCC(C)C1CCCC1CC(C)C | C1=NCCN1 | 200.267 | 55.0781 | -0.3912 | 4 | 2 | 25 | 62.88 |
CC(C(C)C1=C(O)C=CS1)C1CN1 | CC(c1sccc1O)C(C)C1CN1 | false | CC1CCCC1C(C)C(C)C1CC1 | c1csc(CCC2CN2)c1 | 197.303 | 55.3535 | 2.1651 | 3 | 2 | 28 | 42.17 |
CC(OC=CC=NN)C1=CC=CS1 | CC(OC=CC=NN)c1cccs1 | false | CCCCCCC(C)C1CCCC1 | c1ccsc1 | 196.275 | 55.6384 | 2.2839 | 4 | 1 | 25 | 47.61 |
CC1(O)C=NN=COC(=C)S1(=O)=O | C=C1OC=NN=CC(C)(O)S1(=O)=O | false | CC1CCCCCC(C)(C)C1(C)C | C=C1OC=NN=CCS1(=O)=O | 204.207 | 46.7526 | -0.3748 | 6 | 1 | 21 | 88.32 |
CC1NC1CC1=C(CO)SC(=O)S1 | CC1NC1Cc1sc(=O)sc1CO | false | CCC1CC(C)CC1CC1CC1C | O=c1scc(CC2CN2)s1 | 217.315 | 54.4785 | 0.5649 | 5 | 2 | 24 | 59.24 |
COC1=C(O)N=C(N1)S(=O)(=O)C=C | C=CS(=O)(=O)c1nc(O)c(OC)[nH]1 | false | CCC1CC(C(C)(C)CC)CC1C | c1c[nH]cn1 | 204.207 | 44.1873 | 0.0411 | 5 | 2 | 21 | 92.28 |
CC(N)C(CCN)C1=CC(=O)SN1 | CC(N)C(CCN)c1cc(=O)s[nH]1 | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1cc[nH]s1 | 201.295 | 55.0015 | 0.216 | 4 | 3 | 28 | 84.9 |
CCC(=C)C1=CCC2=C1SN=C2N | C=C(CC)C1=CCc2c(N)nsc21 | false | CCC(C)C1CCC2C(C)CCC12 | C1=Cc2sncc2C1 | 192.287 | 57.6384 | 2.631 | 3 | 1 | 25 | 38.91 |
CC(C)=CC1C2CC1S(=O)(=O)C2O | CC(C)=CC1C2CC1S(=O)(=O)C2O | true | CC(C)CC1C2CC1C(C)(C)C2C | O=S1(=O)CC2CC1C2 | 202.275 | 49.7426 | 0.7041 | 3 | 1 | 27 | 54.37 |
CC1NC(C=C1)=NOC1=NSC=N1 | CC1C=CC(=NOc2ncsn2)N1 | false | CC1CCC(CCC2CCCC2)C1 | C1=CC(=NOc2ncsn2)NC1 | 196.235 | 49.7097 | 0.7783 | 5 | 1 | 21 | 59.4 |
CC(CN)CCC(=N)NC(=S)NO | CC(CN)CCC(=N)NC(=S)NO | true | CCC(C)CCC(C)CC(C)CC | 204.299 | 55.835 | 0.19197 | 4 | 5 | 29 | 94.16 |
|
NCC1C(N)C2OS(=O)(=O)C(N)C12 | NCC1C(N)C2OS(=O)(=O)C(N)C12 | true | CCC1C(C)C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CCC2O1 | 207.255 | 45.778 | -2.4682 | 6 | 3 | 26 | 121.43 |
C=C1OC2OCS(=O)(=O)C3C2CC13 | C=C1OC2OCS(=O)(=O)C3C1CC23 | false | CC1CC2CCC(C)(C)C3C1CC23 | C=C1OC2OCS(=O)(=O)C3C1CC23 | 202.231 | 44.2698 | 0.2636 | 4 | 0 | 23 | 52.6 |
CNC1=CS(=O)(=O)C(=C)C2CC12C | C=C1C2CC2(C)C(NC)=CS1(=O)=O | false | CCC1CC(C)(C)C(C)C2CC12C | C=C1C2CC2C=CS1(=O)=O | 199.275 | 51.4165 | 1.0155 | 3 | 1 | 26 | 46.17 |
NC1C(=C)CN=CN(N=C)S1(=O)=O | C=NN1C=NCC(=C)C(N)S1(=O)=O | false | CCC1CCCC(C)C(C)C1(C)C | C=C1CN=CNS(=O)(=O)C1 | 202.239 | 50.7822 | -0.8833 | 5 | 1 | 23 | 88.12 |
NC1C2CCC1C1(CNS1(=O)=O)N2 | NC1C2CCC1C1(CNS1(=O)=O)N2 | true | CC1C2CCC1C1(CCC1(C)C)C2 | O=S1(=O)NCC12NC1CCC2C1 | 203.267 | 47.2766 | -1.6752 | 4 | 3 | 26 | 84.22 |
CC1COCS(=O)(=O)C(=CN1)C#N | CC1COCS(=O)(=O)C(C#N)=CN1 | false | CCC1CCC(C)CCCC1(C)C | O=S1(=O)C=CNCCOC1 | 202.235 | 46.0325 | -0.26802 | 5 | 1 | 23 | 79.19 |
ON=C(C=C)C1=C(NC=O)SC=C1 | C=CC(=NO)c1ccsc1NC=O | false | CCCC1CCCC1C(CC)CC | c1ccsc1 | 196.231 | 52.5262 | 1.6807 | 4 | 2 | 21 | 61.69 |
CCC=C1NS(=O)(=O)NC(=O)C=C1 | CCC=C1C=CC(=O)NS(=O)(=O)N1 | false | CCCC1CCC(C)CC(C)(C)C1 | C=C1C=CC(=O)NS(=O)(=O)N1 | 202.235 | 47.7122 | -0.1993 | 3 | 2 | 23 | 75.27 |
CN=C(C)N1C(C)C=CN(N)C1=S | CN=C(C)N1C(=S)N(N)C=CC1C | false | CCC(C)C1C(C)CCC(C)C1C | S=C1NC=CCN1 | 198.295 | 58.0984 | 0.713 | 3 | 1 | 27 | 44.86 |
CN(C)C(=S)NC1(CC1C#C)C=C | C#CC1CC1(C=C)NC(=S)N(C)C | false | CCC1CC1(CC)CC(C)C(C)C | C1CC1 | 194.303 | 59.2887 | 1.0004 | 1 | 1 | 27 | 15.27 |
CCOCC(C)=NNC(=S)N(C)O | CCOCC(C)=NNC(=S)N(C)O | true | CCCCC(C)CCC(C)C(C)C | 205.283 | 54.8852 | 0.5943 | 4 | 2 | 28 | 57.09 |
|
O=S1(=O)NC2CC34COC(C2O3)C14 | O=S1(=O)NC2CC34COC(C2O3)C41 | false | CC1(C)CC2CC34CCC(C2C3)C14 | O=S1(=O)NC2CC34COC(C2O3)C41 | 203.219 | 41.5925 | -1.4033 | 4 | 1 | 22 | 64.63 |
C=CCS(=O)(=O)OCCN1CCC1 | C=CCS(=O)(=O)OCCN1CCC1 | true | CCCC(C)(C)CCCC1CCC1 | C1CNC1 | 205.279 | 50.9928 | 0.2245 | 4 | 0 | 28 | 46.61 |
CCS(=O)(=O)C1CC2ONC(=O)C12 | CCS(=O)(=O)C1CC2ONC(=O)C21 | false | CCC(C)(C)C1CC2CCC(C)C21 | O=C1NOC2CCC12 | 205.235 | 44.3715 | -0.7604 | 4 | 1 | 24 | 72.47 |
S=C1NCC(N1)=NCC1(CC1)C#N | N#CC1(CN=C2CNC(=S)N2)CC1 | false | CCC1(CCC2CCC(C)C2)CC1 | S=C1NCC(=NCC2CC2)N1 | 194.263 | 53.3184 | 0.16638 | 3 | 2 | 23 | 60.21 |
CC1COC1C1=CC=C(S1)C=CO | CC1COC1c1ccc(C=CO)s1 | false | CCCC1CCC(C2CCC2C)C1 | c1csc(C2CCO2)c1 | 196.271 | 53.8388 | 2.9842 | 3 | 1 | 25 | 29.46 |
CN1C2C=CCCCC2=CNC1=S | CN1C(=S)NC=C2CCCC=CC21 | false | CC1CCC2CCCCCC2C1C | S=C1NC=C2CCCC=CC2N1 | 194.303 | 58.3587 | 1.7989 | 1 | 1 | 27 | 15.27 |
CCC1(CN)CS(=O)(=O)OCCN1 | CCC1(CN)CS(=O)(=O)OCCN1 | true | CCC1(CC)CCCCC(C)(C)C1 | O=S1(=O)CCNCCO1 | 208.283 | 49.8179 | -0.9565 | 5 | 2 | 29 | 81.42 |
CCC1CN=C(N1)OS(=O)(=O)CC | CCC1CN=C(OS(=O)(=O)CC)N1 | false | CCC1CCC(CC(C)(C)CC)C1 | C1=NCCN1 | 206.267 | 50.0625 | 0.0905 | 5 | 1 | 27 | 67.76 |
CCN1C=CC(NS(=O)(=O)NC)=N1 | CCn1ccc(NS(=O)(=O)NC)n1 | false | CCC1CCC(CC(C)(C)CC)C1 | c1cn[nH]c1 | 204.255 | 49.5032 | -0.2209 | 4 | 2 | 25 | 76.02 |
NS(=O)(=O)C1CN2CC3C=CC2C13 | NS(=O)(=O)C1CN2CC3C=CC2C31 | false | CC(C)(C)C1CC2CC3CCC2C31 | C1=CC2C3CCN2CC13 | 200.263 | 48.3762 | -0.8565 | 3 | 1 | 25 | 63.4 |
CNC1=C(C)C(=CS1)C1=NN=CS1 | CNc1scc(-c2nncs2)c1C | false | CCC1CCC(C2CCCC2)C1C | c1cc(-c2nncs2)cs1 | 211.315 | 57.5057 | 2.61672 | 5 | 1 | 22 | 37.81 |
CC1(C)CS(=O)(=O)C(C=C)=CC1=O | C=CC1=CC(=O)C(C)(C)CS1(=O)=O | false | CCC1CC(C)C(C)(C)CC1(C)C | O=C1C=CS(=O)(=O)CC1 | 200.259 | 50.8548 | 1.08 | 3 | 0 | 25 | 51.21 |
CC1(NN=CC1S(C)(=O)=O)C1CN1 | CC1(C2CN2)NN=CC1S(C)(=O)=O | false | CC(C)(C)C1CCCC1(C)C1CC1 | C1=NNC(C2CN2)C1 | 203.267 | 50.4552 | -1.2809 | 5 | 2 | 26 | 80.47 |
CCOC1=C(C=CC)C(=O)SN1N | CC=Cc1c(OCC)n(N)sc1=O | false | CCCC1C(C)CC(C)C1CCC | O=c1cc[nH]s1 | 200.263 | 54.6064 | 1.0554 | 5 | 1 | 25 | 57.25 |
CC1=C2N3C4CC4CC3(C)C2=NS1 | Cc1snc2c1N1C3CC3CC21C | false | CC1CCC2C1C1C3CC3CC21C | c1snc2c1N1C2CC2CC21 | 192.287 | 53.194 | 2.27892 | 3 | 0 | 25 | 16.13 |
CC12CN1C(=S)NC1CCCOC21 | CC12CN1C(=S)NC1CCCOC12 | false | CC1CC2CCCCC2C2(C)CC12 | S=C1NC2CCCOC2C2CN12 | 198.291 | 53.6067 | 0.4964 | 2 | 1 | 27 | 24.27 |
CNC(C)(C=C)C1=NSN=C1CO | C=CC(C)(NC)c1nsnc1CO | false | CCC1CCCC1C(C)(CC)CC | c1cnsn1 | 199.279 | 52.4405 | 0.651 | 5 | 2 | 26 | 58.04 |
ON1CC(C=O)=CCS(=O)(=O)C1=N | N=C1N(O)CC(C=O)=CCS1(=O)=O | false | CCC1CCC(C)(C)C(C)C(C)C1 | N=C1NCC=CCS1(=O)=O | 204.207 | 44.153 | -0.83393 | 5 | 2 | 21 | 98.53 |
NN=C1OC(=C)CN=C2SNC=C12 | C=C1CN=C2SNC=C2C(=NN)O1 | false | CCC1CC(C)CCC2CCCC21 | C=C1CN=C2SNC=C2C(=N)O1 | 196.235 | 52.9591 | 0.3363 | 6 | 2 | 21 | 72 |
CC#CCN(C=N)C1=NSC(C)=N1 | CC#CCN(C=N)c1nsc(C)n1 | false | CCCCC(CC)C1CCC(C)C1 | c1ncsn1 | 194.263 | 54.2257 | 1.28329 | 4 | 1 | 23 | 52.87 |
CC#CC1=CC(OC=O)=C(Cl)C=N1 | CC#Cc1cc(OC=O)c(Cl)cn1 | false | CCCC1CCC(C)C(CCC)C1 | c1ccncc1 | 195.605 | 48.491 | 1.6416 | 3 | 0 | 19 | 39.19 |
CN=C1NC(C)=C(CC2OC2C)S1 | CN=c1[nH]c(C)c(CC2OC2C)s1 | false | CCC1CC(C)C(CC2CC2C)C1 | N=c1[nH]cc(CC2CO2)s1 | 198.291 | 52.9327 | 1.24492 | 3 | 1 | 27 | 40.68 |
ON1C(CC2CCCO2)CNC1=S | ON1C(=S)NCC1CC1CCCO1 | false | CC1CCC(CC2CCCC2)C1C | S=C1NCC(CC2CCCO2)N1 | 202.279 | 51.6052 | 0.5034 | 3 | 2 | 27 | 44.73 |
NC1C23NC(=S)N(C=N)C12CC=C3 | N=CN1C(=S)NC23C=CCC12C3N | false | CCC1C(C)CC23CCCC12C3C | S=C1NC23C=CCC2(C3)N1 | 194.263 | 53.5508 | -0.43803 | 3 | 3 | 23 | 65.14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.