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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1=C(C=C(C)S1)N(C)C=O | CNCc1sc(C)cc1N(C)C=O | false | CCCC1CC(C)CC1C(C)CC | c1ccsc1 | 198.291 | 56.2867 | 1.36852 | 3 | 1 | 27 | 32.34 |
NC1=CC(CN2C=NCC=N2)=CS1 | Nc1cc(CN2C=NCC=N2)cs1 | false | CC1CCC(CC2CCCCC2)C1 | C1=NCC=NN1Cc1ccsc1 | 194.263 | 56.1254 | 1.16 | 5 | 1 | 23 | 53.98 |
O=CC1CC11CS(=O)(=O)CN=CN1 | O=CC1CC12CS(=O)(=O)CN=CN2 | false | CCC1CC12CCCCC(C)(C)C2 | O=S1(=O)CN=CNC2(CC2)C1 | 202.235 | 47.1835 | -1.0522 | 5 | 1 | 23 | 75.6 |
OC1C2C3CC4C3CN2C4S1(=O)=O | O=S1(=O)C(O)C2C3CC4C3CN2C41 | false | CC1C2C3CC4C3CC2C4C1(C)C | O=S1(=O)CC2C3CC4C3CN2C41 | 201.247 | 44.2956 | -0.9906 | 4 | 1 | 24 | 57.61 |
CN(C(=N)C=CCO)S(=O)(=O)CN | CN(C(=N)C=CCO)S(=O)(=O)CN | true | CCCCC(C)C(C)C(C)(C)CC | 207.255 | 49.6897 | -1.31003 | 5 | 3 | 26 | 107.48 |
|
S=C1NCCC=C(CC2CCN2)N1 | S=C1NCCC=C(CC2CCN2)N1 | true | CC1CCCCC(CC2CCC2)C1 | S=C1NCCC=C(CC2CCN2)N1 | 197.307 | 57.4611 | 0.4901 | 2 | 3 | 28 | 36.09 |
CN1CCC(C2CN2)N(C)NC1=S | CN1CCC(C2CN2)N(C)NC1=S | true | CC1CCC(C2CC2)C(C)CC1C | S=C1NCCC(C2CN2)NN1 | 200.311 | 56.3224 | -0.6164 | 3 | 2 | 29 | 40.45 |
CNC(C)C1OC2C(O)C1S2(=O)=O | CNC(C)C1OC2C(O)C1S2(=O)=O | true | CCC(C)C1CC2C(C)C1C2(C)C | O=S1(=O)C2COC1C2 | 207.251 | 45.8973 | -1.5229 | 5 | 2 | 26 | 75.63 |
O=C1NC2=C(S1)C(CC2)(C#N)C#N | N#CC1(C#N)CCc2[nH]c(=O)sc21 | false | CCC1(CC)CCC2CC(C)CC21 | O=c1[nH]c2c(s1)CCC2 | 191.215 | 46.1647 | 0.66756 | 4 | 1 | 18 | 80.44 |
NS(=O)(=O)N1N=CC2OC3C(O2)C13 | NS(=O)(=O)N1N=CC2OC3C(O2)C31 | false | CC(C)(C)C1CCC2CC3C(C2)C31 | C1=NNC2C3OC1OC23 | 205.195 | 40.7602 | -2.0164 | 5 | 1 | 20 | 94.22 |
CC12CC3=C(Cl)C(COC1=O)=C2O3 | CC12Cc3oc1c(c3Cl)COC2=O | false | CC1C2CC3C1CCC(C)C3(C)C2 | O=C1OCc2cc3oc2C1C3 | 198.605 | 44.57 | 1.8036 | 3 | 0 | 20 | 39.44 |
C=CC1N=C2N(SNC2=O)C2CC12 | C=CC1N=C2C(=O)NSN2C2CC12 | false | CCC1CC2C(C)CCC2C2CC12 | O=C1NSN2C1=NCC1CC12 | 195.247 | 50.8877 | 0.3366 | 4 | 1 | 22 | 44.7 |
OCC1=NC2=NN=C(CN2S1)C#C | C#CC1=NN=C2N=C(CO)SN2C1 | false | CCC1CCC2CC(CC)CC2C1 | C1=NN=C2N=CSN2C1 | 194.219 | 52.5208 | -0.3002 | 6 | 1 | 19 | 60.55 |
O=C1OC23CCOC2CS(=O)(=O)C13 | O=C1OC23CCOC2CS(=O)(=O)C13 | true | CC1CC23CCCC2CC(C)(C)C13 | O=C1OC23CCOC2CS(=O)(=O)C13 | 204.203 | 40.7548 | -1.1321 | 5 | 0 | 21 | 69.67 |
CC(NC(N)=S)C(N)C=CC1CN1 | CC(NC(N)=S)C(N)C=CC1CN1 | true | CC(C)CC(C)C(C)CCC1CC1 | C1CN1 | 200.311 | 58.2892 | -0.9366 | 3 | 4 | 29 | 86.01 |
CC1CCN2SC=CC2=NC=NN1 | CC1CCN2SC=CC2=NC=NN1 | true | CC1CCCCC2CCCC2CC1 | C1=CC2=NC=NNCCCN2S1 | 196.279 | 56.5787 | 1.1875 | 5 | 1 | 25 | 39.99 |
C=C1CCS(=O)(=O)C(=O)NCC=C1 | C=C1C=CCNC(=O)S(=O)(=O)CC1 | false | CC1CCCCC(C)C(C)(C)CC1 | C=C1C=CCNC(=O)S(=O)(=O)CC1 | 201.247 | 50.0825 | 0.6269 | 3 | 1 | 24 | 63.24 |
NCC(CONC(N)=S)C(O)C=C | C=CC(O)C(CN)CONC(N)=S | false | CCC(C)C(CC)CCCC(C)C | 205.283 | 54.6213 | -1.127 | 4 | 4 | 28 | 93.53 |
|
CCCC1(O)CC2CCC1S2(=O)=O | CCCC1(O)CC2CCC1S2(=O)=O | true | CCCC1(C)CC2CCC1C2(C)C | O=S1(=O)C2CCC1CC2 | 204.291 | 50.2046 | 0.8671 | 3 | 1 | 29 | 54.37 |
CC(C)NC(=S)N1OCC=CC=C1 | CC(C)NC(=S)N1C=CC=CCO1 | false | CC(C)CC(C)C1CCCCCC1 | C1=CCONC=C1 | 198.291 | 56.9407 | 1.5864 | 2 | 1 | 27 | 24.5 |
COC1=C(C)C2=C(S1)C(NC2)C=O | COc1sc2c(c1C)CNC2C=O | false | CCC1CC2C(CC)CCC2C1C | c1cc2c(s1)CNC2 | 197.259 | 51.2527 | 1.40832 | 4 | 1 | 24 | 38.33 |
C=CC=CNC(=O)N1C=CSC1=N | C=CC=CNC(=O)n1ccsc1=N | false | CCCCCC(C)C1CCCC1C | N=c1[nH]ccs1 | 195.247 | 51.4304 | 1.28647 | 4 | 2 | 22 | 57.88 |
C#CC1NNC2=C1C1=C(C2)C=CS1 | C#CC1NNC2=C1c1sccc1C2 | false | CCC1CCC2CC3CCCC3C12 | c1cc2c(s1)C1=C(C2)NNC1 | 188.255 | 53.8354 | 1.1249 | 3 | 2 | 21 | 24.06 |
CC12CC1C1COC3C1C3S2(=O)=O | CC12CC1C1COC3C1C3S2(=O)=O | true | CC1(C)C2C3CCC(C32)C2CC21C | O=S1(=O)C2CC2C2COC3C2C31 | 200.259 | 45.9398 | 0.2068 | 3 | 0 | 25 | 43.37 |
ON1C=NNC(=C1)C1=C(O)C=CS1 | Oc1ccsc1C1=CN(O)C=NN1 | false | CC1CCCC(C2CCCC2C)C1 | C1=NNC(c2cccs2)=CN1 | 197.219 | 49.214 | 0.9898 | 6 | 3 | 20 | 68.09 |
CC=C1CC2C=CC1NNS2(=O)=O | CC=C1CC2C=CC1NNS2(=O)=O | true | CCC1CC2CCC1CCC2(C)C | C=C1CC2C=CC1NNS2(=O)=O | 200.263 | 50.2812 | 0.0674 | 3 | 2 | 25 | 58.2 |
CC(CNN=CS(C)(=O)=O)=CC#C | C#CC=C(C)CNN=CS(C)(=O)=O | false | CCCC(C)CCCCC(C)(C)C | 200.263 | 53.9285 | 0.1434 | 4 | 1 | 25 | 58.53 |
|
CC(C#N)=C1NCC2=C(N1)C=CS2 | CC(C#N)=C1NCc2sccc2N1 | false | CCC(C)C1CCC2CCCC2C1 | C=C1NCc2sccc2N1 | 191.259 | 53.0944 | 2.01828 | 4 | 2 | 22 | 47.85 |
CC1=CC2C(CO1)N2C1=NC=NS1 | CC1=CC2C(CO1)N2c1ncns1 | false | CC1CCC2C(C1)C2C1CCCC1 | C1=CC2C(CO1)N2c1ncns1 | 195.247 | 49.673 | 1.0293 | 5 | 0 | 22 | 38.02 |
O=C1ONC(S1)=NCC1(CC1)C#N | N#CC1(CN=c2[nH]oc(=O)s2)CC1 | false | CCC1(CCC2CCC(C)C2)CC1 | O=c1o[nH]c(=NCC2CC2)s1 | 197.219 | 44.9157 | 0.23388 | 5 | 1 | 20 | 82.15 |
CC1OCC2=C1CNN2S(C)(=O)=O | CC1OCC2=C1CNN2S(C)(=O)=O | true | CC1CCC2C1CCC2C(C)(C)C | C1NNC2=C1COC2 | 204.251 | 47.1255 | -0.561 | 4 | 1 | 25 | 58.64 |
CN1NCC(C)(CNS1(=O)=O)C#N | CN1NCC(C)(C#N)CNS1(=O)=O | false | CCC1(C)CCC(C)C(C)(C)CC1 | O=S1(=O)NCCCNN1 | 204.255 | 46.4082 | -1.19932 | 4 | 2 | 25 | 85.23 |
CC(CO)N1C(C)CC(=O)S1(=O)=O | CC(CO)N1C(C)CC(=O)S1(=O)=O | true | CCC(C)C1C(C)CC(C)C1(C)C | O=C1CCNS1(=O)=O | 207.251 | 46.3926 | -0.6822 | 4 | 1 | 26 | 74.68 |
OC1=CC(CC(=C)C#N)=C(S1)C#N | C=C(C#N)Cc1cc(O)sc1C#N | false | CCC(C)CC1CC(C)CC1CC | c1ccsc1 | 190.227 | 49.1558 | 1.94766 | 4 | 1 | 19 | 67.81 |
ON1C(=N)NC2C1=CC1=C2N=CS1 | N=C1NC2C(=Cc3scnc32)N1O | false | CC1CC2C3CCCC3CC2C1C | N=C1NC2=Cc3scnc3C2N1 | 194.219 | 47.3199 | 0.76787 | 4 | 3 | 19 | 72.24 |
ON=C1C=CNS(=O)(=O)OC2CC12 | O=S1(=O)NC=CC(=NO)C2CC2O1 | false | CCC1CCCC(C)(C)CC2CC12 | N=C1C=CNS(=O)(=O)OC2CC12 | 204.207 | 43.397 | -0.4166 | 5 | 2 | 21 | 87.99 |
CC1CC(=O)CC2(CN2C(N)=S)C1 | CC1CC(=O)CC2(C1)CN2C(N)=S | false | CC1CC(C)CC2(C1)CC2C(C)C | O=C1CCCC2(CN2)C1 | 198.291 | 54.2444 | 0.6735 | 2 | 1 | 27 | 46.1 |
CC1=C(CN)CC2=C(C=NS2)C1N | CC1=C(CN)Cc2sncc2C1N | false | CCC1CC2CCCC2C(C)C1C | C1=CCc2sncc2C1 | 195.291 | 54.5008 | 0.9742 | 4 | 2 | 26 | 64.93 |
CC#CC1=CCCC2=C(C1)SN=N2 | CC#CC1=CCCc2nnsc2C1 | false | CCCC1CCCC2CCCC2C1 | C1=CCc2snnc2CC1 | 190.271 | 53.467 | 1.9765 | 3 | 0 | 23 | 25.78 |
OC1CCC2=C(C=NS2)C11CNC1 | OC1CCc2sncc2C12CNC2 | false | CC1CCC2CCCC2C12CCC2 | c1nsc2c1C1(CCC2)CNC1 | 196.275 | 50.9895 | 0.2912 | 4 | 2 | 25 | 45.15 |
O=CN1NCCC1=CC1=CC=NS1 | O=CN1NCCC1=Cc1ccns1 | false | CCC1CCCC1CC1CCCC1 | C(=C1CCNN1)c1ccns1 | 195.247 | 50.6137 | 0.8507 | 4 | 1 | 22 | 45.23 |
CCC(=O)N(O)C(=S)NC(=C)CN | C=C(CN)NC(=S)N(O)C(=O)CC | false | CCC(C)CC(C)C(C)C(C)CC | 203.267 | 52.8516 | -0.0389 | 4 | 3 | 26 | 78.59 |
|
CC1(C)C(O)CN=C2OC(=O)SN12 | CC1(C)C(O)CN=C2OC(=O)SN21 | false | CC1CC2CCC(C)C(C)(C)C2C1 | O=C1OC2=NCCCN2S1 | 202.235 | 48.2988 | 0.5959 | 6 | 1 | 23 | 62.13 |
CC1=NSC2=C1N=CN1CCC1C2 | Cc1nsc2c1N=CN1CCC1C2 | false | CC1CCC2CC3CCC3CCC12 | C1=Nc2cnsc2CC2CCN12 | 193.275 | 53.818 | 1.74172 | 4 | 0 | 24 | 28.49 |
C=CN=C1NN(C=O)C2=NSC=C12 | C=CN=c1[nH]n(C=O)c2nscc12 | false | CCCC1CC(CC)C2CCCC12 | N=c1[nH][nH]c2nscc12 | 194.219 | 49.8692 | 0.5084 | 5 | 1 | 19 | 63.04 |
CC1CC(O)CC1(O)CS(N)(=O)=O | CC1CC(O)CC1(O)CS(N)(=O)=O | true | CC1CC(C)C(C)(CC(C)(C)C)C1 | C1CCCC1 | 209.267 | 47.3288 | -1.2032 | 4 | 3 | 28 | 100.62 |
COCCC1(CC1O)N(O)C(N)=S | COCCC1(N(O)C(N)=S)CC1O | false | CCCCC1(C(C)C(C)C)CC1C | C1CC1 | 206.267 | 50.2587 | -0.5389 | 4 | 3 | 27 | 78.95 |
CC1=C(N)N(C(=N)C1=O)S(C)(=O)=O | CC1=C(N)N(S(C)(=O)=O)C(=N)C1=O | false | CC1C(C)C(C)C(C(C)(C)C)C1C | N=C1NC=CC1=O | 203.223 | 46.3039 | -1.00183 | 5 | 2 | 22 | 104.32 |
CC1=C(N)SC2=C1N(N)C(N)=C2C | Cc1c(N)n(N)c2c(C)c(N)sc12 | false | CC1CC2C(C)C(C)C(C)C2C1C | c1cc2sccc2[nH]1 | 196.279 | 58.2642 | 1.19784 | 5 | 3 | 25 | 82.99 |
N=C1NNS(=O)(=O)C2C=CC3C1N23 | N=C1NNS(=O)(=O)C2C=CC3C1N32 | false | CC1CCC(C)(C)C2CCC3C1C32 | N=C1NNS(=O)(=O)C2C=CC3C1N32 | 200.223 | 45.2609 | -1.65003 | 4 | 3 | 21 | 85.06 |
COC1CC(C1)S(=O)(=O)C(=O)CO | COC1CC(S(=O)(=O)C(=O)CO)C1 | false | CCC1CC(C(C)(C)C(C)CC)C1 | C1CCC1 | 208.235 | 44.8316 | -0.9025 | 5 | 1 | 25 | 80.67 |
OC1(CNN=C1C1=CC=NS1)C#N | N#CC1(O)CNN=C1c1ccns1 | false | CCC1(C)CCCC1C1CCCC1 | c1cc(C2=NNCC2)sn1 | 194.219 | 47.2165 | -0.29492 | 6 | 2 | 19 | 81.3 |
ON1CC2NCC(N3CC23)S1(=O)=O | O=S1(=O)C2CNC(CN1O)C1CN12 | false | CC1CC2CCC(C3CC23)C1(C)C | O=S1(=O)NCC2NCC1N1CC21 | 205.239 | 43.485 | -1.9969 | 5 | 2 | 24 | 72.65 |
O=S1(=O)NC=NC2CC=C(C#N)C12 | N#CC1=CCC2N=CNS(=O)(=O)C12 | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)NC=NC2CC=CC21 | 197.219 | 46.4365 | -0.46142 | 4 | 1 | 20 | 82.32 |
COC1=C2N3CC(C3)ON2C(=N)S1 | COc1sc(=N)n2c1N1CC(C1)O2 | false | CCC1CC(C)C2CC3CC(C3)C12 | N=c1scc2n1OC1CN2C1 | 199.235 | 47.2967 | -0.33153 | 6 | 1 | 22 | 50.48 |
COC1=CC2CC(C1)S(=O)(=O)N2O | COC1=CC2CC(C1)S(=O)(=O)N2O | true | CCC1CC2CC(C1)C(C)(C)C2C | O=S1(=O)NC2C=CCC1C2 | 205.235 | 44.4473 | 0.0823 | 4 | 1 | 24 | 66.84 |
OC(=O)CCC1CN2C1=NSC2=O | O=C(O)CCC1Cn2c1nsc2=O | false | CC(C)CCC1CC2C(C)CCC12 | O=c1snc2n1CC2 | 200.219 | 45.9848 | 0.2668 | 5 | 1 | 21 | 72.19 |
CNNC(=S)N(N)C=C(C)C(C)C | CNNC(=S)N(N)C=C(C)C(C)C | true | CCCC(C)C(C)CC(C)C(C)C | 202.327 | 59.4148 | 0.7308 | 3 | 3 | 31 | 53.32 |
|
CC(C)C(C#N)C1=C(C)C(C)=NS1 | Cc1nsc(C(C#N)C(C)C)c1C | false | CCC(C(C)C)C1CCC(C)C1C | c1cnsc1 | 194.303 | 54.78 | 3.02312 | 3 | 0 | 27 | 36.68 |
CC1=CN(OCC=C1)S(=O)(=O)C#N | CC1=CN(S(=O)(=O)C#N)OCC=C1 | false | CCC(C)(C)C1CCCCC(C)C1 | C1=CCONC=C1 | 200.219 | 45.2208 | 0.50448 | 4 | 0 | 21 | 70.4 |
CN(CC#CC(C=C)=NO)C(N)=S | C=CC(C#CCN(C)C(N)=S)=NO | false | CCC(CC)CCCC(C)C(C)C | 197.263 | 56.6099 | 0.1814 | 3 | 2 | 24 | 61.85 |
|
CCC1N(C=CC1(C)O)S(C)(=O)=O | CCC1N(S(C)(=O)=O)C=CC1(C)O | false | CCC1C(C(C)(C)C)CCC1(C)C | C1=CNCC1 | 205.279 | 50.5256 | 0.3049 | 3 | 1 | 28 | 57.61 |
CCC1C(NC)S(=O)(=O)CC1=NO | CCC1C(=NO)CS(=O)(=O)C1NC | false | CCC1CC(C)(C)C(CC)C1CC | N=C1CCS(=O)(=O)C1 | 206.267 | 49.637 | -0.1833 | 5 | 2 | 27 | 78.76 |
COC1=CN=C(COC2CC2N)S1 | COc1cnc(COC2CC2N)s1 | false | CCC1CCC(CCC2CC2C)C1 | c1csc(COC2CC2)n1 | 200.263 | 49.8354 | 0.7679 | 5 | 1 | 25 | 57.37 |
OC1CC=CS(=O)(=O)C(C1)ON=C | C=NOC1CC(O)CC=CS1(=O)=O | false | CCCC1CC(C)CCCC1(C)C | O=S1(=O)C=CCCCC1 | 205.235 | 47.7226 | 0.0279 | 5 | 1 | 24 | 75.96 |
CC(=C)C(C)(CN)C1=CN=C(N)S1 | C=C(C)C(C)(CN)c1cnc(N)s1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | c1cscn1 | 197.307 | 57.7468 | 1.5178 | 4 | 2 | 28 | 64.93 |
CNC(C)C1=CSN(NC)C1=NO | CNC(C)c1csn(NC)c1=NO | false | CCC(C)C1CCC(CC)C1CC | N=c1ccs[nH]1 | 202.283 | 52.4179 | 0.2932 | 6 | 3 | 27 | 61.58 |
O=S1(=O)NCCCC(CN1)C1CN1 | O=S1(=O)NCCCC(C2CN2)CN1 | false | CC1(C)CCCCC(C2CC2)CC1 | O=S1(=O)NCCCC(C2CN2)CN1 | 205.283 | 49.4399 | -1.2078 | 3 | 3 | 28 | 80.14 |
CCOC=C1C(CO)=NNS1(=O)=O | CCOC=C1C(CO)=NNS1(=O)=O | true | CCCCC1C(CC)CCC1(C)C | C=C1C=NNS1(=O)=O | 206.223 | 46.2853 | -0.8544 | 5 | 2 | 23 | 87.99 |
CNS(=O)(=O)CC1C(C)COC1=O | CNS(=O)(=O)CC1C(=O)OCC1C | false | CCC(C)(C)CC1C(C)CCC1C | O=C1CCCO1 | 207.251 | 46.4595 | -0.6553 | 4 | 1 | 26 | 72.47 |
CC1CC2=CSC(CC#N)=C2N1C | CC1Cc2csc(CC#N)c2N1C | false | CCCC1CCC2CC(C)C(C)C12 | c1scc2c1CCN2 | 192.287 | 55.205 | 2.19498 | 3 | 0 | 25 | 27.03 |
CN1C2CS(=O)(=O)N(C)C(C)(C)C12 | CN1C2CS(=O)(=O)N(C)C(C)(C)C21 | false | CC1C2CC(C)(C)C(C)C(C)(C)C12 | O=S1(=O)CC2NC2CN1 | 204.295 | 50.9678 | -0.2772 | 3 | 0 | 29 | 40.39 |
ON=C(C=O)C(O)C1=CNC=C1Cl | O=CC(=NO)C(O)c1c[nH]cc1Cl | false | CCC(CC)C(C)C1CCCC1C | c1cc[nH]c1 | 202.597 | 46.048 | 0.7306 | 4 | 3 | 20 | 85.68 |
OCCCC1(CC=CS1(=O)=O)C=C | C=CC1(CCCO)CC=CS1(=O)=O | false | CCCCC1(CC)CCCC1(C)C | O=S1(=O)C=CCC1 | 202.275 | 51.9246 | 1.0159 | 3 | 1 | 27 | 54.37 |
CC1=CC2C(C1)C1=NSC(CN)=C21 | CC1=CC2c3c(nsc3CN)C2C1 | false | CCC1CCC2C3CC(C)CC3C12 | C1=CC2c3csnc3C2C1 | 192.287 | 53.8614 | 2.1326 | 3 | 1 | 25 | 38.91 |
C#CC1OCC2=NSC(O2)=NN=C1 | C#CC1C=NN=C2OC(=NS2)CO1 | false | CCC1CCCC2CCC(CC1)C2 | C1=NN=C2OC(=NS2)COC1 | 195.203 | 50.611 | 0.4371 | 6 | 0 | 18 | 55.54 |
CNN=CN1C=CCC2=C1C=CS2 | CNN=CN1C=CCc2sccc21 | false | CCCCC1CCCC2CCCC12 | C1=CNc2ccsc2C1 | 193.275 | 57.1937 | 1.787 | 3 | 1 | 24 | 27.63 |
N=C1N2C(C=NS2(=O)=O)=CC11CN1 | N=C1N2C(=CC13CN3)C=NS2(=O)=O | false | CC1C2C(CCC2(C)C)CC12CC2 | N=C1N2C(=CC13CN3)C=NS2(=O)=O | 198.207 | 45.7942 | -1.16563 | 4 | 2 | 19 | 95.53 |
CC1C(=O)C(O)(CCS1(=O)=O)C=C | C=CC1(O)CCS(=O)(=O)C(C)C1=O | false | CCC1(C)CCC(C)(C)C(C)C1C | O=C1CCCS(=O)(=O)C1 | 204.247 | 48.0196 | -0.3204 | 4 | 1 | 25 | 71.44 |
CCC(CCS(N)(=O)=O)C(=C)C=O | C=C(C=O)C(CC)CCS(N)(=O)=O | false | CCC(C)C(CC)CCC(C)(C)C | 205.279 | 51.5762 | 0.4463 | 3 | 1 | 28 | 77.23 |
|
CC1C(C=CC2=C(O)SN=C2)N1C | CC1C(C=Cc2cnsc2O)N1C | false | CC1CCCC1CCC1C(C)C1C | C(=CC1CN1)c1cnsc1 | 196.275 | 53.8258 | 1.5644 | 4 | 1 | 25 | 36.13 |
NCC1CC(CCS(N)(=O)=O)C1N | NCC1CC(CCS(N)(=O)=O)C1N | true | CCC1CC(CCC(C)(C)C)C1C | C1CCC1 | 207.299 | 51.218 | -1.4129 | 4 | 3 | 30 | 112.2 |
CC12C=CC3OS(=O)(=O)C13NN=C2 | CC12C=CC3OS(=O)(=O)C31NN=C2 | false | CC1(C)CC2CCC3(C)CCCC213 | O=S1(=O)OC2C=CC3C=NNC321 | 200.219 | 45.3985 | -0.4236 | 5 | 1 | 21 | 67.76 |
CC1=C(NO)C2=C(Cl)C=CN2C=C1 | Cc1ccn2ccc(Cl)c2c1NO | false | CCC1C(C)CCC2CCC(C)C21 | c1ccn2cccc2c1 | 196.637 | 52.5532 | 2.70222 | 3 | 2 | 22 | 36.67 |
CCC1OCCC2=C(SN=N2)C1=C | C=C1c2snnc2CCOC1CC | false | CCC1CCCC2CCCC2C1C | C=C1COCCc2nnsc21 | 196.275 | 52.678 | 1.9026 | 4 | 0 | 25 | 35.01 |
N=C1NCC2=C(O1)C1=CNSC1=N2 | N=C1NCc2nc3s[nH]cc-3c2O1 | false | CC1CCC2CC3CCCC3C2C1 | N=C1NCc2nc3s[nH]cc-3c2O1 | 194.219 | 48.2811 | 0.99277 | 4 | 3 | 19 | 73.79 |
CNCCC1=C(O)SN(C=N)C1=O | CNCCc1c(O)sn(C=N)c1=O | false | CCCCC1C(C)CC(CC)C1C | O=c1ccs[nH]1 | 201.251 | 52.0562 | -0.16753 | 6 | 3 | 24 | 78.11 |
CNC1=C(N=C(N)S1)C1CCN1C | CNc1sc(N)nc1C1CCN1C | false | CCC1CC(C)CC1C1CCC1C | c1nc(C2CCN2)cs1 | 198.295 | 56.0611 | 1.1436 | 5 | 2 | 27 | 54.18 |
C=CC1C(OC2=C1NC(=N)S2)C#N | C=CC1c2[nH]c(=N)sc2OC1C#N | false | CCC1CC2CC(C)CC2C1CC | N=c1[nH]c2c(s1)OCC2 | 193.231 | 47.4914 | 1.10985 | 4 | 2 | 20 | 72.66 |
OC12CN(C=N)C1C(=C)OS2(=O)=O | C=C1OS(=O)(=O)C2(O)CN(C=N)C12 | false | CCC1CC2(C)C1C(C)CC2(C)C | C=C1OS(=O)(=O)C2CNC12 | 204.207 | 43.3723 | -1.16003 | 5 | 2 | 21 | 90.69 |
OCC=C1CC2NNC(=S)NC2=C1 | OCC=C1C=C2NC(=S)NNC2C1 | false | CCCC1CC2CCC(C)CC2C1 | C=C1C=C2NC(=S)NNC2C1 | 197.263 | 53.6619 | -0.4564 | 3 | 4 | 24 | 56.32 |
O=S1(=O)CC(NCCC1C#C)C#C | C#CC1CS(=O)(=O)C(C#C)CCN1 | false | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)CCCNCC1 | 197.259 | 51.6485 | -0.6019 | 3 | 1 | 24 | 46.17 |
CC1COC2=C(C)SC=C2NC1C | Cc1scc2c1OCC(C)C(C)N2 | false | CC1CCC2C(C)CCC2CC1C | c1scc2c1NCCCO2 | 197.303 | 56.7997 | 2.88542 | 3 | 1 | 28 | 21.26 |
CC1C(CNNC(N)=S)CCC1=O | CC1C(=O)CCC1CNNC(N)=S | false | CC(C)CCCC1CCC(C)C1C | O=C1CCCC1 | 201.295 | 54.8188 | -0.0606 | 3 | 3 | 28 | 67.15 |
CCC12C(CS1(=O)=O)CCN=C2N | CCC12C(N)=NCCC1CS2(=O)=O | false | CCC12C(C)CCCC1CC2(C)C | O=S1(=O)CC2CCN=CC21 | 202.279 | 51.4052 | -0.0593 | 4 | 1 | 27 | 72.52 |
OS(=O)(=O)C1CN(C=O)N=CCN1 | O=CN1CC(S(=O)(=O)O)NCC=N1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NNCCNC1 | 207.211 | 44.6013 | -1.7523 | 5 | 2 | 22 | 99.07 |
NC(=N)C1=CS(=O)(=O)C(O1)=CNO | N=C(N)C1=CS(=O)(=O)C(=CNO)O1 | false | CCCC1CC(C(C)C)CC1(C)C | C=C1OC=CS1(=O)=O | 205.195 | 43.0071 | -1.01353 | 6 | 4 | 20 | 125.5 |
CN(C)C(=S)N(O)C1C=CCC1=O | CN(C)C(=S)N(O)C1C=CCC1=O | true | CC(C)C(C)C(C)C1CCCC1C | O=C1CC=CC1 | 200.263 | 52.4625 | 0.4217 | 3 | 1 | 25 | 43.78 |
CNC(=O)C1=C(Cl)C(N)=C(O1)C#N | CNC(=O)c1oc(C#N)c(N)c1Cl | false | CCC(C)C1CC(CC)C(C)C1C | c1ccoc1 | 199.597 | 46.2356 | 0.74648 | 4 | 2 | 19 | 92.05 |
NCC(C1CNC1)C(=C)S(N)(=O)=O | C=C(C(CN)C1CNC1)S(N)(=O)=O | false | CCC(C1CCC1)C(C)C(C)(C)C | C1CNC1 | 205.283 | 51.1513 | -1.4171 | 4 | 3 | 28 | 98.21 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.