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=CC(C)(N)COS(C)(=O)=O | CCC=CC(C)(N)COS(C)(=O)=O | true | CCCCC(C)(C)CCC(C)(C)C | 207.295 | 52.8192 | 0.6462 | 4 | 1 | 30 | 69.39 |
|
NC(=N)C(C=C)C(O)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)C(C=C)C(=N)N | false | CCC(C(C)C)C(C)C(C)(C)CC | 202.235 | 49.3607 | -0.95153 | 4 | 3 | 23 | 104.24 |
|
ON1CCN(C1=S)C1=CC=CCO1 | ON1CCN(C2=CC=CCO2)C1=S | false | CC1CCC(C2CCCCC2)C1C | S=C1NCCN1C1=CC=CCO1 | 198.247 | 50.9715 | 0.7059 | 3 | 1 | 23 | 35.94 |
NC=CC(=NN)C1=C(N=CS1)C#C | C#Cc1ncsc1C(C=CN)=NN | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 192.247 | 54.1008 | 0.2596 | 5 | 2 | 21 | 77.29 |
O=S1(=O)CCC23CC2(CNC3)NC1 | O=S1(=O)CCC23CNCC2(C3)NC1 | false | CC1(C)CCC23CCCC2(CC1)C3 | O=S1(=O)CCC23CNCC2(C3)NC1 | 202.279 | 49.0572 | -0.9159 | 4 | 2 | 27 | 58.2 |
NC1(C=CC2=C1CNC(=S)N2)C#C | C#CC1(N)C=CC2=C1CNC(=S)N2 | false | CCC1(C)CCC2CC(C)CCC21 | S=C1NCC2=C(C=CC2)N1 | 191.259 | 55.6538 | -0.3813 | 2 | 3 | 22 | 50.08 |
CC1=CCCC23C(NC(=S)N2N)C13 | CC1=CCCC23C(NC(=S)N2N)C13 | true | CC1CC2C3C(C)CCCC23C1C | S=C1NC2C3C=CCCC32N1 | 195.291 | 54.7601 | 0.5275 | 2 | 2 | 26 | 41.29 |
C=C1CC(=O)N2C1CCCS2(=O)=O | C=C1CC(=O)N2C1CCCS2(=O)=O | true | CC1CC(C)C2C1CCCC2(C)C | C=C1CC(=O)N2C1CCCS2(=O)=O | 201.247 | 47.4118 | 0.2671 | 3 | 0 | 24 | 54.45 |
CC(O)CS(=O)(=O)CN(C)C1CC1 | CC(O)CS(=O)(=O)CN(C)C1CC1 | true | CC(C)CC(C)(C)CC(C)C1CC1 | C1CC1 | 207.295 | 51.1196 | -0.1663 | 4 | 1 | 30 | 57.61 |
CCC(=N)N1C(C=O)C1S(N)(=O)=O | CCC(=N)N1C(C=O)C1S(N)(=O)=O | true | CCC(C)C1C(CC)C1C(C)(C)C | C1CN1 | 205.239 | 46.6039 | -1.12863 | 4 | 2 | 24 | 104.09 |
OC1CNC(=S)NC11CCNN=C1 | OC1CNC(=S)NC12C=NNCC2 | false | CC1CCC(C)C2(CCCCC2)C1 | S=C1NCCC2(C=NNCC2)N1 | 200.267 | 53.5859 | -1.4571 | 4 | 4 | 25 | 68.68 |
COC(C)C1=CSN(CCO)C1=N | COC(C)c1csn(CCO)c1=N | false | CCCC1CCC(C(C)CC)C1C | N=c1ccs[nH]1 | 202.279 | 50.6735 | 0.72877 | 5 | 2 | 27 | 58.24 |
NC1CCC(CN2SC=CC2=O)C1 | NC1CCC(Cn2sccc2=O)C1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1ccsn1CC1CCCC1 | 198.291 | 53.8954 | 1.0372 | 4 | 1 | 27 | 48.02 |
CCNC(C)(CN)C1=CNC(=O)S1 | CCNC(C)(CN)c1c[nH]c(=O)s1 | false | CCCC(C)(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 201.295 | 55.0228 | 0.2198 | 4 | 3 | 28 | 70.91 |
CC=CC(C)(CN(C)C(N)=S)C=C | C=CC(C)(C=CC)CN(C)C(N)=S | false | CCCC(C)(CC)CC(C)C(C)C | 198.335 | 62.5334 | 1.9302 | 1 | 1 | 31 | 29.26 |
|
N=C1N=C2SC(C=O)=CN2C1C=O | N=C1N=C2SC(C=O)=CN2C1C=O | true | CCC1CC2CC(C)C(CC)C2C1 | N=C1CN2C=CSC2=N1 | 195.203 | 48.5907 | -0.01013 | 5 | 1 | 18 | 73.59 |
CN1N=COS(=O)(=O)OCC1CN | CN1N=COS(=O)(=O)OCC1CN | true | CCC1CCC(C)(C)CCCC1C | O=S1(=O)OC=NNCCO1 | 209.227 | 45.0542 | -1.5196 | 7 | 1 | 24 | 94.22 |
CC=CCC(=O)CC1=NC(N)=CS1 | CC=CCC(=O)Cc1nc(N)cs1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 196.275 | 54.6684 | 1.8031 | 4 | 1 | 25 | 55.98 |
CC1(CO1)C1C2N1S(=O)(=O)C=C2N | CC1(C2C3C(N)=CS(=O)(=O)N32)CO1 | false | CC1CC(C)(C)C2C1C2C1(C)CC1 | O=S1(=O)C=CC2C(C3CO3)N21 | 202.235 | 44.9622 | -1.0284 | 4 | 1 | 23 | 75.7 |
CC1=CC(CCC(CN)C#C)=CS1 | C#CC(CN)CCc1csc(C)c1 | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 193.315 | 58.7544 | 2.19722 | 2 | 1 | 28 | 26.02 |
CC=NN=C(C=C)C1CCS1(=O)=O | C=CC(=NN=CC)C1CCS1(=O)=O | false | CCCCC(CC)C1CCC1(C)C | O=S1(=O)CCC1 | 200.263 | 53.9898 | 0.8062 | 4 | 0 | 25 | 58.86 |
OC1C2CC1C(=C)CC1=C2SN=N1 | C=C1Cc2nnsc2C2CC1C2O | false | CC1CC2CCCC2C2CC1C2C | C=C1Cc2nnsc2C2CC1C2 | 194.259 | 49.6078 | 1.1148 | 4 | 1 | 23 | 46.01 |
CN(C1C2NS(=O)(=O)NC12)C(C)=N | CC(=N)N(C)C1C2NS(=O)(=O)NC21 | false | CC(C)C(C)C1C2CC(C)(C)CC21 | O=S1(=O)NC2CC2N1 | 204.255 | 47.7189 | -1.52763 | 3 | 3 | 25 | 85.29 |
CC1C2CNS(=O)(=O)C3(CNC3)N12 | CC1C2CNS(=O)(=O)C3(CNC3)N12 | true | CC1C2CCC(C)(C)C3(CCC3)C12 | O=S1(=O)NCC2CN2C12CNC2 | 203.267 | 47.6122 | -1.7084 | 4 | 2 | 26 | 61.21 |
OCS(=O)(=O)OCC1=CCC2NC12 | O=S(=O)(CO)OCC1=CCC2NC12 | false | CCC(C)(C)CCC1CCC2CC12 | C1=CC2NC2C1 | 205.235 | 45.3693 | -1.0469 | 5 | 2 | 24 | 85.54 |
CC1N=C(N)C2C3C12COS3(=O)=O | CC1N=C(N)C2C3C12COS3(=O)=O | true | CC1CC(C)C23CCC(C)(C)C2C13 | O=S1(=O)OCC23CN=CC2C31 | 202.235 | 45.6672 | -0.9095 | 5 | 1 | 23 | 81.75 |
COCC(O)C1=C(Cl)C(C)=CN1O | COCC(O)c1c(Cl)c(C)cn1O | false | CCCC(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 205.641 | 48.1993 | 1.36702 | 4 | 2 | 25 | 54.62 |
CC(=CC1CN1)C1=C(O)C(=O)NS1 | CC(=CC1CN1)c1s[nH]c(=O)c1O | false | CC1CCC(C(C)CC2CC2)C1C | O=c1cc(C=CC2CN2)s[nH]1 | 198.247 | 52.0462 | 0.5171 | 4 | 3 | 23 | 75.03 |
CNN=C1N(O)C(=S)NCC11CC1 | CNN=C1N(O)C(=S)NCC12CC2 | false | CCCC1C(C)C(C)CCC12CC2 | N=C1NC(=S)NCC12CC2 | 200.267 | 52.3879 | -0.1212 | 4 | 3 | 25 | 59.89 |
CC1=CC(NCCC=O)S(=O)(=O)C1 | CC1=CC(NCCC=O)S(=O)(=O)C1 | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CC=CC1 | 203.263 | 50.0155 | -0.1342 | 4 | 1 | 26 | 63.24 |
CN1C(=O)C2CC(CO)N2S1(=O)=O | CN1C(=O)C2CC(CO)N2S1(=O)=O | true | CCC1CC2C(C)C(C)C(C)(C)C12 | O=C1NS(=O)(=O)N2CCC12 | 206.223 | 42.8076 | -1.8616 | 4 | 1 | 23 | 77.92 |
CC(C(N)=N)C12CC1CNC(=S)N2 | CC(C(=N)N)C12CC1CNC(=S)N2 | false | CC1CCC2CC2(C(C)C(C)C)C1 | S=C1NCC2CC2N1 | 198.295 | 55.6525 | -0.20513 | 2 | 4 | 27 | 73.93 |
NCC(NC(N)=S)C1CN1CC=C | C=CCN1CC1C(CN)NC(N)=S | false | CCCC1CC1C(CC)CC(C)C | C1CN1 | 200.311 | 58.3215 | -0.9829 | 3 | 3 | 29 | 67.08 |
CC1OC2(C)C3OCC(C23)S1(=O)=O | CC1OC2(C)C3OCC(C32)S1(=O)=O | false | CC1CC2(C)C3CCC(C32)C1(C)C | O=S1(=O)COC2C3OCC1C32 | 204.247 | 44.8898 | -0.0667 | 4 | 0 | 25 | 52.6 |
CC1=CC=C(S1)C1(CC1C=C)C#N | C=CC1CC1(C#N)c1ccc(C)s1 | false | CCC1CC1(CC)C1CCC(C)C1 | c1csc(C2CC2)c1 | 189.283 | 54.651 | 3.0238 | 2 | 0 | 24 | 23.79 |
NC1=C2CNC(=S)N(C=O)C2=CO1 | Nc1occ2c1CNC(=S)N2C=O | false | CCC1C(C)CCC2C(C)CCC12 | S=C1NCc2cocc2N1 | 197.219 | 51.1011 | 0.2127 | 4 | 2 | 20 | 71.5 |
CCCON1CC(OC)ONC1=S | CCCON1CC(OC)ONC1=S | true | CCCCC1CC(CC)CCC1C | S=C1NCCON1 | 206.267 | 50.5647 | 0.4222 | 4 | 1 | 27 | 42.96 |
NS(=O)(=O)C1=CCC2COC3C2C13 | NS(=O)(=O)C1=CCC2COC3C1C23 | false | CC(C)(C)C1CCC2CCC3C2C31 | C1=CC2C3OCC(C1)C23 | 201.247 | 46.0172 | -0.1765 | 3 | 1 | 24 | 69.39 |
CC(NC(=S)NC=C)C(O)C(C)=O | C=CNC(=S)NC(C)C(O)C(C)=O | false | CCCC(C)CC(C)C(C)C(C)C | 202.279 | 55.2162 | -0.0676 | 3 | 3 | 27 | 61.36 |
|
CC(O)C(C=O)C1C=COS1(=O)=O | CC(O)C(C=O)C1C=COS1(=O)=O | true | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)CC=CO1 | 206.219 | 44.1676 | -0.5754 | 5 | 1 | 23 | 80.67 |
CC=CC=CN1OCONS1(=O)=O | CC=CC=CN1OCONS1(=O)=O | true | CCCCCC1CCCCC1(C)C | O=S1(=O)NOCON1 | 206.223 | 44.8855 | 0.0469 | 4 | 1 | 23 | 67.87 |
CC(C)N1CC2(N)CCC2NC1=S | CC(C)N1CC2(N)CCC2NC1=S | true | CC(C)C1CC2(C)CCC2CC1C | S=C1NCC2CCC2N1 | 199.323 | 57.5161 | 0.4448 | 2 | 2 | 30 | 41.29 |
CC#CCNS(=O)(=O)C1(O)CNC1 | CC#CCNS(=O)(=O)C1(O)CNC1 | true | CCCCCC(C)(C)C1(C)CCC1 | C1CNC1 | 204.251 | 48.192 | -1.7791 | 4 | 3 | 25 | 78.43 |
CC12OC3C1S(=O)(=O)CC2CC3=O | CC12OC3C(=O)CC1CS(=O)(=O)C32 | false | CC1CC2CC(C)(C)C3C1CC23C | O=C1CC2CS(=O)(=O)C3C1OC23 | 202.231 | 43.9668 | -0.4701 | 4 | 0 | 23 | 60.44 |
CNN=C(C)C=CNC1=CSC=C1 | CNN=C(C)C=CNc1ccsc1 | false | CCCC(C)CCCC1CCCC1 | c1ccsc1 | 195.291 | 59.2504 | 2.269 | 4 | 2 | 26 | 36.42 |
O=CC12C=CC=NN1C(=S)NN=C2 | O=CC12C=CC=NN1C(=S)NN=C2 | true | CCC12CCCCC1C(C)CCC2 | S=C1NN=CC2C=CC=NN12 | 194.219 | 52.4917 | -0.3444 | 4 | 1 | 19 | 57.06 |
COC=CC1=CSC(=C1)C1CCC1 | COC=Cc1csc(C2CCC2)c1 | false | CCCCC1CCC(C2CCC2)C1 | c1csc(C2CCC2)c1 | 194.299 | 56.954 | 3.6327 | 2 | 0 | 27 | 9.23 |
CCN(NC1=COC=C1O)C(N)=S | CCN(Nc1cocc1O)C(N)=S | false | CCC(CC1CCCC1C)C(C)C | c1ccoc1 | 201.251 | 53.1609 | 0.8776 | 4 | 3 | 24 | 74.66 |
CC1=CC2=C(COC(=N)N1)C=NS2 | CC1=Cc2sncc2COC(=N)N1 | false | CC1CCC2CCCC2CC(C)C1 | N=C1NC=Cc2sncc2CO1 | 195.247 | 51.4164 | 1.55847 | 4 | 2 | 22 | 58 |
NC(=S)NC1C=CCC2=CSN=C12 | NC(=S)NC1C=CCc2csnc21 | false | CC(C)CC1CCCC2CCCC21 | C1=CCc2nscc2C1 | 211.315 | 57.6201 | 1.1297 | 3 | 2 | 22 | 50.94 |
OCS(=O)(=O)OC1=NC(=N)C=CN1 | N=c1cc[nH]c(OS(=O)(=O)CO)n1 | false | CCC(C)(C)CC1CCCC(C)C1 | N=c1cc[nH]cn1 | 205.195 | 41.076 | -1.45243 | 6 | 3 | 20 | 116.13 |
CC1C2NN=C3N(O)SN=C3C12C | CC1C2NN=C3C(=NSN3O)C12C | false | CC1CCC2C1CCC1C(C)C21C | C1C2NN=C3NSN=C3C12 | 198.251 | 50.2812 | 0.6367 | 6 | 2 | 23 | 60.22 |
CCC1=C(N=NS1)C(C)NC(C)=N | CCc1snnc1C(C)NC(C)=N | false | CCC1CCCC1C(C)CC(C)C | c1csnn1 | 198.295 | 54.2384 | 1.74827 | 4 | 2 | 27 | 61.66 |
O=C1OCS(=O)(=O)C=CC1N1CC1 | O=C1OCS(=O)(=O)C=CC1N1CC1 | true | CC1CCC(C)(C)CCC1C1CC1 | O=C1OCS(=O)(=O)C=CC1N1CC1 | 203.219 | 44.3798 | -0.8866 | 5 | 0 | 22 | 63.45 |
CC1=CS(=O)(=O)C2(CC2NN=C)N1 | C=NNC1CC12NC(C)=CS2(=O)=O | false | CCCC1CC12CC(C)CC2(C)C | O=S1(=O)C=CNC12CC2 | 201.251 | 49.6332 | -0.4605 | 5 | 2 | 24 | 70.56 |
CC(=C)C(=O)NS(=O)(=O)NCC#N | C=C(C)C(=O)NS(=O)(=O)NCC#N | false | CCCCC(C)(C)CC(C)C(C)C | 203.223 | 45.4922 | -0.96332 | 4 | 2 | 22 | 99.06 |
|
C=CCOC=CC1CC=CS1(=O)=O | C=CCOC=CC1CC=CS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
CC(O)CN1SC=C2CCON=C12 | CC(O)CN1SC=C2CCON=C21 | false | CC(C)CC1CCC2CCCCC21 | C1=C2CCON=C2NS1 | 200.263 | 52.0648 | 0.9487 | 5 | 1 | 25 | 45.06 |
CC1=C(C)C(Cl)=C(NC(N)=O)N1O | Cc1c(Cl)c(NC(N)=O)n(O)c1C | false | CC(C)CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 203.629 | 49.3066 | 1.48624 | 3 | 3 | 23 | 80.28 |
ClC1=CC=C2COC(=O)CNC2=C1 | O=C1CNc2cc(Cl)ccc2CO1 | false | CC1CCC2CCC(C)CC2CC1 | O=C1CNc2ccccc2CO1 | 197.621 | 49.7377 | 1.8087 | 3 | 1 | 21 | 38.33 |
ON1CC(O)(C2CO2)C2CN2C1=S | ON1CC(O)(C2CO2)C2CN2C1=S | true | CC1CC(C)(C2CC2)C2CC2C1C | S=C1NCC(C2CO2)C2CN12 | 202.235 | 46.2743 | -1.2098 | 4 | 2 | 23 | 59.24 |
CNC(=S)N1C2C1C(=O)N(C)C2=N | CNC(=S)N1C2C(=N)N(C)C(=O)C21 | false | CCC(C)C1C2C(C)C(C)C(C)C12 | N=C1NC(=O)C2NC12 | 198.251 | 51.5694 | -1.00723 | 3 | 2 | 23 | 59.2 |
CC1=C(Cl)C2=C(O1)C(C=C)=C(N)N2 | C=Cc1c(N)[nH]c2c(Cl)c(C)oc12 | false | CCC1C(C)CC2C(C)C(C)CC12 | c1cc2occc2[nH]1 | 196.637 | 54.8151 | 2.94792 | 2 | 2 | 22 | 54.95 |
NC12CNN=CC3C1C2NS3(=O)=O | NC12CNN=CC3C1C2NS3(=O)=O | true | CC1(C)CC2C3C1CCCCC23C | O=S1(=O)NC2C3CNN=CC1C32 | 202.239 | 46.5346 | -2.4271 | 5 | 3 | 23 | 96.58 |
NC(=S)N1CC2(CCN2)C(O1)C=O | NC(=S)N1CC2(CCN2)C(C=O)O1 | false | CCC1CC(C(C)C)CC12CCC2 | C1CC2(CNOC2)N1 | 201.251 | 49.7791 | -1.2232 | 4 | 2 | 24 | 67.59 |
O=C1C2C=C(N=C2NS1(=O)=O)C#C | C#CC1=CC2C(=O)S(=O)(=O)NC2=N1 | false | CCC1CC2CC(C)(C)C(C)C2C1 | O=C1C2C=CN=C2NS1(=O)=O | 196.187 | 44.9035 | -1.0086 | 4 | 1 | 17 | 75.6 |
COC1(OC)C2N=C3SC=CN3C12 | COC1(OC)C2N=C3SC=CN3C21 | false | CCC1(CC)C2CC3CCCC3C21 | C1=CN2C(=NC3CC32)S1 | 198.247 | 50.33 | 0.6159 | 5 | 0 | 23 | 34.06 |
CC1C2NCCC2CN(C)S1(=O)=O | CC1C2NCCC2CN(C)S1(=O)=O | true | CC1CC2CCCC2C(C)C1(C)C | O=S1(=O)CC2NCCC2CN1 | 204.295 | 50.9095 | -0.3718 | 3 | 1 | 29 | 49.41 |
CN1CCC2NC2C(C)=CS1(=O)=O | CC1=CS(=O)(=O)N(C)CCC2NC12 | false | CC1CC(C)(C)C(C)CCC2CC12 | O=S1(=O)C=CC2NC2CCN1 | 202.279 | 50.6355 | -0.1041 | 3 | 1 | 27 | 59.32 |
O=S1(=O)C2NC3C4CNC3C1C2N4 | O=S1(=O)C2NC3C4CNC3C1C2N4 | true | CC1(C)C2CC3C4CCC3C1C2C4 | O=S1(=O)C2NC3C4CNC3C1C2N4 | 201.251 | 45.9219 | -2.6065 | 5 | 3 | 24 | 70.23 |
CCS(=O)(=O)C(C(C)NC)C(N)=O | CCS(=O)(=O)C(C(N)=O)C(C)NC | false | CCC(C)C(C(C)C)C(C)(C)CC | 208.283 | 50.9649 | -1.1171 | 4 | 2 | 29 | 89.26 |
|
CC1C=CC(CC(O)=O)OS1(=O)=O | CC1C=CC(CC(=O)O)OS1(=O)=O | false | CC(C)CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=CCO1 | 206.219 | 44.6476 | 0.1344 | 4 | 1 | 23 | 80.67 |
CC1CN=CNC1C1=C(O)SC=C1 | CC1CN=CNC1c1ccsc1O | false | CC1CCCCC1C1CCCC1C | C1=NCCC(c2ccsc2)N1 | 196.275 | 54.3835 | 1.7624 | 4 | 2 | 25 | 44.62 |
O=S1(=O)NNC2=CN=C3NCC3=C12 | O=S1(=O)NNc2cnc3c(c21)CN3 | false | CC1(C)CCC2CCC3CCC3C21 | O=S1(=O)NNc2cnc3c(c21)CN3 | 198.207 | 45.5079 | -0.3741 | 5 | 3 | 19 | 83.12 |
C=C1OCCS(=O)(=O)N1C(=N)C#N | C=C1OCCS(=O)(=O)N1C(=N)C#N | true | CCC(C)C1C(C)CCCC1(C)C | C=C1NS(=O)(=O)CCO1 | 201.207 | 44.0575 | -0.37955 | 5 | 1 | 20 | 94.25 |
CCC1ONC(=S)NC11CCC1C | CCC1ONC(=S)NC12CCC2C | false | CCC1CCC(C)CC12CCC2C | S=C1NOCC2(CCC2)N1 | 200.307 | 55.1624 | 1.343 | 2 | 2 | 29 | 33.29 |
CC(C#N)N1C(C)=CCOS1(=O)=O | CC1=CCOS(=O)(=O)N1C(C)C#N | false | CCC(C)C1C(C)CCCC1(C)C | O=S1(=O)NC=CCO1 | 202.235 | 45.5428 | 0.37928 | 4 | 0 | 23 | 70.4 |
ClC1=C(OCC(=C)CC#N)SN=C1 | C=C(CC#N)COc1sncc1Cl | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 214.677 | 51.989 | 2.64518 | 4 | 0 | 20 | 45.91 |
COC1=C(CS(O)(=O)=O)C(C)C=C1 | COC1=C(CS(=O)(=O)O)C(C)C=C1 | false | CCC1CCC(C)C1CC(C)(C)C | C1=CCC=C1 | 204.247 | 48.7546 | 0.9806 | 3 | 1 | 25 | 63.6 |
CC(C=CC1=CSC=N1)C(=C)C#N | C=C(C#N)C(C)C=Cc1cscn1 | false | CCC(C)C(C)CCC1CCCC1 | c1cscn1 | 190.271 | 55.065 | 2.87218 | 3 | 0 | 23 | 36.68 |
N=C1SC(NCC#N)=C2N1CC2=O | N#CCNc1sc(=N)n2c1C(=O)C2 | false | CCCCC1CC(C)C2CC(C)C12 | N=c1scc2n1CC2=O | 194.219 | 46.5969 | 0.16085 | 6 | 2 | 19 | 81.67 |
CC1(C)N=C2NOCOC2S1(=O)=O | CC1(C)N=C2NOCOC2S1(=O)=O | true | CC1(C)CC2CCCCC2C1(C)C | O=S1(=O)CN=C2NOCOC21 | 206.223 | 44.3945 | -0.6156 | 6 | 1 | 23 | 76.99 |
CCC1=C(C(C)CO1)C1=CSN=C1 | CCC1=C(c2cnsc2)C(C)CO1 | false | CCC1CCC(C)C1C1CCCC1 | C1=C(c2cnsc2)CCO1 | 195.287 | 54.441 | 2.9305 | 3 | 0 | 26 | 22.12 |
C=COC1C2NCC3NC(=S)NC123 | C=COC1C2NCC3NC(=S)NC321 | false | CCCC1C2CCC3CC(C)CC312 | S=C1NC2CNC3CC32N1 | 197.263 | 52.2491 | -0.9144 | 3 | 3 | 24 | 45.32 |
CC1C(O)S(=O)(=O)C(=C)C1NC=O | C=C1C(NC=O)C(C)C(O)S1(=O)=O | false | CCCC1C(C)C(C)C(C)(C)C1C | C=C1CCCS1(=O)=O | 205.235 | 46.2183 | -1.0024 | 4 | 2 | 24 | 83.47 |
CNN1C=C(Cl)C=C1OC(C)(C)C | CNn1cc(Cl)cc1OC(C)(C)C | false | CCC1CC(C)CC1CC(C)(C)C | c1cc[nH]c1 | 202.685 | 55.1077 | 2.4921 | 3 | 1 | 28 | 26.19 |
O=S1(=O)COC2=CC3(CO3)CC2O1 | O=S1(=O)COC2=CC3(CO3)CC2O1 | true | CC1(C)CCC2CC3(CC3)CC2C1 | O=S1(=O)COC2=CC3(CO3)CC2O1 | 204.203 | 41.1278 | -0.2543 | 5 | 0 | 21 | 65.13 |
CN1C(SC2=NNC(C)=C12)=NC=O | Cc1[nH]nc2sc(=NC=O)n(C)c12 | false | CCCC1CC2CCC(C)C2C1C | N=c1[nH]c2c[nH]nc2s1 | 196.235 | 49.3057 | 0.32842 | 4 | 1 | 21 | 63.04 |
CCC=COC(CC#N)S(N)(=O)=O | CCC=COC(CC#N)S(N)(=O)=O | true | CCCCCC(CCC)C(C)(C)C | 204.251 | 47.6412 | 0.45498 | 4 | 1 | 25 | 93.18 |
|
CN1NS(=O)(=O)C23CCC(NC2)C13 | CN1NS(=O)(=O)C23CCC(NC2)C13 | true | CC1CC(C)(C)C23CCC(CC2)C13 | O=S1(=O)NNC2C3CCC21CN3 | 203.267 | 47.3622 | -1.3608 | 4 | 2 | 26 | 61.44 |
OC1=CC=C(Cl)C(CCC=C)=C1O | C=CCCc1c(Cl)ccc(O)c1O | false | CCCCC1C(C)CCC(C)C1C | c1ccccc1 | 198.649 | 53.2996 | 2.8698 | 2 | 2 | 24 | 40.46 |
CNC1=CC=C2C(=C)COC2=C1Cl | C=C1COc2c1ccc(NC)c2Cl | false | CCC1CCC2C(C)CCC2C1C | C=C1COc2ccccc21 | 195.649 | 55.5277 | 2.7873 | 2 | 1 | 23 | 21.26 |
CC(C)(O)C(=C)OC1=NSC(N)=C1 | C=C(Oc1cc(N)sn1)C(C)(C)O | false | CC1CCC(CC(C)C(C)(C)C)C1 | c1cnsc1 | 200.263 | 52.5922 | 1.3887 | 5 | 2 | 25 | 68.37 |
C=CC(C=C)C1=CCC2=C1N=NS2 | C=CC(C=C)C1=CCc2snnc21 | false | CCC(CC)C1CCC2CCCC21 | C1=Cc2nnsc2C1 | 190.271 | 55.474 | 2.4658 | 3 | 0 | 23 | 25.78 |
CC1=C(C(N)=O)S(=O)(=O)C(=O)C1=C | C=C1C(=O)S(=O)(=O)C(C(N)=O)=C1C | false | CC(C)C1C(C)C(C)C(C)C1(C)C | C=C1C=CS(=O)(=O)C1=O | 201.203 | 44.9612 | -0.7431 | 4 | 1 | 20 | 94.3 |
CC1(OC1C1=NNC(=S)NN1)C#C | C#CC1(C)OC1C1=NNC(=S)NN1 | false | CCC1(C)CC1C1CCC(C)CC1 | S=C1NN=C(C2CO2)NN1 | 196.235 | 51.5511 | -0.9271 | 4 | 3 | 21 | 60.98 |
CC=C1C=CNC(=S)NC2CNC12 | CC=C1C=CNC(=S)NC2CNC12 | true | CCC1CCCC(C)CC2CCC12 | C=C1C=CNC(=S)NC2CNC12 | 195.291 | 57.3451 | 0.2645 | 2 | 3 | 26 | 36.09 |
CC1NC1C1C=CN2C1CNC2=S | CC1NC1C1C=CN2C(=S)NCC12 | false | CC1CCC2C1CCC2C1CC1C | S=C1NCC2C(C3CN3)C=CN12 | 195.291 | 55.2434 | 0.0489 | 2 | 2 | 26 | 37.21 |
CC=CC(C(N)=N)C1=CSC(=O)S1 | CC=CC(C(=N)N)c1csc(=O)s1 | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1sccs1 | 214.315 | 57.9351 | 1.76547 | 4 | 2 | 23 | 66.94 |
CS(=O)(=O)C(=C)C1C(C#N)C1C#N | C=C(C1C(C#N)C1C#N)S(C)(=O)=O | false | CCC1C(CC)C1C(C)C(C)(C)C | C1CC1 | 196.231 | 45.6798 | 0.45406 | 4 | 0 | 21 | 81.72 |
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