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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(N=C(CO)S1)C#CC=O | CCc1sc(CO)nc1C#CC=O | false | CCCCC1CC(CC)CC1CC | c1cscn1 | 195.243 | 50.3568 | 0.7482 | 4 | 1 | 22 | 50.19 |
CC1=NNC2=C(SC=C2)C(=C)C1O | C=C1c2sccc2NN=C(C)C1O | false | CC1CCC2CCCC2C(C)C1C | C=C1CC=NNc2ccsc21 | 194.259 | 56.0915 | 1.9236 | 4 | 2 | 23 | 44.62 |
CCC(=C)C1CN1C1=CSC=C1O | C=C(CC)C1CN1c1cscc1O | false | CCC(C)C1CC1C1CCCC1C | c1cc(N2CC2)cs1 | 195.287 | 56.5488 | 2.6085 | 3 | 1 | 26 | 23.24 |
NC1=C2CN=CN(O)C(=N)C2=CS1 | N=C1c2csc(N)c2CN=CN1O | false | CC1CCCC2C(C)CCC2C1C | N=C1NC=NCc2cscc21 | 196.235 | 51.3816 | 0.88877 | 5 | 3 | 21 | 85.7 |
CC(C)(O)C(=C)C#CS(=O)(=O)NO | C=C(C#CS(=O)(=O)NO)C(C)(C)O | false | CCC(C)(C)CCC(C)C(C)(C)C | 205.235 | 47.0558 | -0.417 | 4 | 3 | 24 | 86.63 |
|
CC1CN2C(C=C)C2(CO)S1(=O)=O | C=CC1N2CC(C)S(=O)(=O)C12CO | false | CCC1C2CC(C)C(C)(C)C12CC | O=S1(=O)CCN2CC21 | 203.263 | 48.8896 | -0.6379 | 4 | 1 | 26 | 57.38 |
N=CNC=C1CC2=C(C1)SC(=N)N2 | N=CNC=C1Cc2[nH]c(=N)sc2C1 | false | CCCCC1CC2CC(C)CC2C1 | C=C1Cc2[nH]c(=N)sc2C1 | 194.263 | 51.9348 | 0.73484 | 3 | 4 | 23 | 75.52 |
CN1N=CC2=C(CC1C#C)SC=N2 | C#CC1Cc2scnc2C=NN1C | false | CCC1CC2CCCC2CCC1C | C1=NNCCc2scnc21 | 191.259 | 53.796 | 0.9667 | 4 | 0 | 22 | 28.49 |
NCC1=NC2=C(NCC2CC#C)S1 | C#CCC1CNc2sc(CN)nc21 | false | CCCC1CCC2CC(CC)CC12 | c1nc2c(s1)NCC2 | 193.275 | 54.6861 | 1.1342 | 4 | 2 | 24 | 50.94 |
CCCC1C(=O)C2CCN2S1(=O)=O | CCCC1C(=O)C2CCN2S1(=O)=O | true | CCCC1C(C)C2CCC2C1(C)C | O=C1CS(=O)(=O)N2CCC12 | 203.263 | 47.7338 | 0.1419 | 3 | 0 | 26 | 54.45 |
CC1CON(CCC1O)S(N)(=O)=O | CC1CON(S(N)(=O)=O)CCC1O | false | CC1CCC(C(C)(C)C)CCC1C | C1CCNOCC1 | 210.255 | 45.553 | -1.1758 | 4 | 2 | 27 | 92.86 |
OC1=CSC=C1C(=C)C(C#C)C#C | C#CC(C#C)C(=C)c1cscc1O | false | CCC(CC)C(C)C1CCCC1C | c1ccsc1 | 188.251 | 56.1738 | 2.3495 | 2 | 1 | 21 | 20.23 |
NC1=NSC=C1C(=O)C1CCCN1 | Nc1nscc1C(=O)C1CCCN1 | false | CC1CCCC1C(C)C1CCCC1 | O=C(c1cnsc1)C1CCCN1 | 197.263 | 51.8816 | 0.66 | 5 | 2 | 24 | 68.01 |
CCN1C(=O)S(=O)(=O)C(N)=C1C=O | CCN1C(=O)S(=O)(=O)C(N)=C1C=O | true | CCC1C(CC)C(C)C(C)(C)C1C | O=C1NC=CS1(=O)=O | 204.207 | 43.9732 | -0.8166 | 5 | 1 | 21 | 97.54 |
CC(N)C1CC11CC(=O)NC(=S)N1 | CC(N)C1CC12CC(=O)NC(=S)N2 | false | CC1CC(C)CC2(C1)CC2C(C)C | O=C1CC2(CC2)NC(=S)N1 | 199.279 | 52.9808 | -0.5133 | 3 | 3 | 26 | 67.15 |
CC1OS(=O)(=O)C=CNCC2OC12 | CC1OS(=O)(=O)C=CNCC2OC12 | true | CC1CC(C)(C)CCCCC2CC12 | O=S1(=O)C=CNCC2OC2CO1 | 205.235 | 45.2705 | -0.4369 | 5 | 1 | 24 | 67.93 |
ClC1=CN(C=C)N(CCC#N)C1=N | C=Cn1cc(Cl)c(=N)n1CCC#N | false | CCCCC1C(CC)CC(C)C1C | N=c1cc[nH][nH]1 | 196.641 | 49.9037 | 1.43665 | 4 | 1 | 22 | 57.5 |
ON(C=C)C(=S)N(O)C1CC1C#C | C#CC1CC1N(O)C(=S)N(O)C=C | false | CCC(C)C(C)C(C)C1CC1CC | C1CC1 | 198.247 | 50.774 | 0.8189 | 3 | 2 | 23 | 46.94 |
CC=CC1=C(C=NS1)N=CNC=O | CC=Cc1sncc1N=CNC=O | false | CCCCCC1CCCC1CCC | c1cnsc1 | 195.247 | 54.1737 | 1.582 | 4 | 1 | 22 | 54.35 |
CC1CC(CONC(=S)N(C)N)C1 | CC1CC(CONC(=S)N(C)N)C1 | true | CC1CC(CCCC(C)C(C)C)C1 | C1CCC1 | 203.311 | 55.5241 | 0.6441 | 3 | 2 | 30 | 50.52 |
O=C1NC2C1CN(CC#C)S2(=O)=O | C#CCN1CC2C(=O)NC2S1(=O)=O | false | CCCC1CC2C(C)CC2C1(C)C | O=C1NC2C1CNS2(=O)=O | 200.219 | 44.7465 | -1.6629 | 3 | 1 | 21 | 66.48 |
OCC1C(O)C=C2C=CNC(=S)N12 | OCC1C(O)C=C2C=CNC(=S)N21 | false | CCC1C(C)CC2CCCC(C)C21 | S=C1NC=CC2=CCCN12 | 198.247 | 51.6763 | -0.6905 | 3 | 3 | 23 | 55.73 |
CC1(COC2=C1C=CS2)C=CC#N | CC1(C=CC#N)COc2sccc21 | false | CCCCC1(C)CCC2CCCC21 | c1cc2c(s1)OCC2 | 191.255 | 51.919 | 2.47798 | 3 | 0 | 22 | 33.02 |
O=S1(=O)CC2C3NC3CCCON12 | O=S1(=O)CC2C3NC3CCCON21 | false | CC1(C)CC2C3CC3CCCCC21 | O=S1(=O)CC2C3NC3CCCON21 | 204.251 | 45.3115 | -0.9338 | 4 | 1 | 25 | 68.55 |
CC(C)C1N(C(N)=S)C1(C)C1CN1 | CC(C)C1N(C(N)=S)C1(C)C1CN1 | true | CC(C)C1C(C(C)C)C1(C)C1CC1 | C1NC1C1CN1 | 199.323 | 57.4461 | 0.3007 | 2 | 2 | 30 | 50.97 |
NC1C(=C)C(CC(N)=N)OS1(=O)=O | C=C1C(CC(=N)N)OS(=O)(=O)C1N | false | CC(C)CC1CC(C)(C)C(C)C1C | C=C1COS(=O)(=O)C1 | 205.239 | 47.4393 | -1.11793 | 5 | 3 | 24 | 119.26 |
CC1NC(=S)N(O)C=CC1C(C)=O | CC(=O)C1C=CN(O)C(=S)NC1C | false | CC(C)C1CCC(C)C(C)CC1C | S=C1NC=CCCN1 | 200.263 | 52.1322 | 0.6731 | 3 | 2 | 25 | 52.57 |
CC(O)C1CN(N)C(=N)S(=O)(=O)O1 | CC(O)C1CN(N)C(=N)S(=O)(=O)O1 | true | CC(C)C1CC(C)C(C)C(C)(C)C1 | N=C1NCCOS1(=O)=O | 209.227 | 44.0937 | -1.79373 | 6 | 3 | 24 | 116.71 |
C=CC1CC23NC2(C1)S(=O)(=O)C=C3 | C=CC1CC23C=CS(=O)(=O)C2(C1)N3 | false | CCC1CC23CCC(C)(C)C2(C1)C3 | O=S1(=O)C=CC23CCCC21N3 | 197.259 | 49.5785 | 0.5628 | 3 | 1 | 24 | 56.08 |
N=C1NS(=O)(=O)CCC11C=NN=C1 | N=C1NS(=O)(=O)CCC12C=NN=C2 | false | CC1CC(C)(C)CCC12CCCC2 | N=C1NS(=O)(=O)CCC12C=NN=C2 | 200.223 | 48.6832 | -0.65663 | 5 | 2 | 21 | 94.74 |
CC1CNC(=S)N(C(=O)CO)C1=C | C=C1C(C)CNC(=S)N1C(=O)CO | false | CCC(C)C1C(C)CCC(C)C1C | C=C1CCNC(=S)N1 | 200.263 | 52.8365 | -0.1548 | 3 | 2 | 25 | 52.57 |
CCC1(CN1)C1=NN=CC(Cl)=C1Cl | CCC1(c2nncc(Cl)c2Cl)CN1 | false | CCC1(C2CCCC(C)C2C)CC1 | c1cnnc(C2CN2)c1 | 218.087 | 52.0237 | 1.9919 | 3 | 1 | 22 | 47.72 |
CC1(C)CCOS(=O)(=O)C=NOC1 | CC1(C)CCOS(=O)(=O)C=NOC1 | true | CC1(C)CCCCC(C)(C)CCC1 | O=S1(=O)C=NOCCCCO1 | 207.251 | 47.7138 | 0.7226 | 5 | 0 | 26 | 64.96 |
CCN(C(=S)NCCO)C1(C)CC1 | CCN(C(=S)NCCO)C1(C)CC1 | true | CCCCC(C)C(CC)C1(C)CC1 | C1CC1 | 202.323 | 57.7055 | 0.7276 | 2 | 2 | 31 | 35.5 |
CC(=C)C1C=NOC1(C)S(C)(=O)=O | C=C(C)C1C=NOC1(C)S(C)(=O)=O | false | CC(C)C1CCCC1(C)C(C)(C)C | C1=NOCC1 | 203.263 | 51.1298 | 0.9555 | 4 | 0 | 26 | 55.73 |
OC1C2N(CCS2(=O)=O)C=NC1=N | N=C1N=CN2CCS(=O)(=O)C2C1O | false | CC1CCC2CCC(C)(C)C2C1C | N=C1CC2N(C=N1)CCS2(=O)=O | 203.223 | 46.5063 | -1.57703 | 5 | 2 | 22 | 93.82 |
CC1C(O)C11CC(OS1(=O)=O)C#N | CC1C(O)C12CC(C#N)OS2(=O)=O | false | CCC1CC(C)(C)C2(C1)C(C)C2C | O=S1(=O)OCCC12CC2 | 203.219 | 41.9246 | -0.62192 | 5 | 1 | 22 | 87.39 |
CC1(CS(O)(=O)=O)NC(=O)CC1N | CC1(CS(=O)(=O)O)NC(=O)CC1N | false | CC1CC(C)C(C)(CC(C)(C)C)C1 | O=C1CCCN1 | 208.239 | 45.5557 | -1.5199 | 4 | 3 | 25 | 109.49 |
CC12NC(=S)NC1=NC=CC2=NO | CC12NC(=S)NC1=NC=CC2=NO | true | CCC1CCCC2CC(C)CC12C | N=C1C=CN=C2NC(=S)NC12 | 196.235 | 53.0709 | -0.0212 | 4 | 3 | 21 | 69.01 |
NC1=CN=NC2=CC=C(O)C(Cl)=C12 | Nc1cnnc2ccc(O)c(Cl)c12 | false | CC1CCC2CCCC(C)C2C1C | c1ccc2nnccc2c1 | 195.609 | 50.6252 | 1.571 | 4 | 2 | 19 | 72.03 |
CC1=C2C=C(N)N(N)C(=O)C2=CS1 | Cc1scc2c(=O)n(N)c(N)cc12 | false | CC1CC2C(C)CCC2C(C)C1C | O=c1[nH]ccc2cscc12 | 195.247 | 55.3848 | 0.66742 | 5 | 2 | 22 | 74.04 |
CC(=NN(CC=O)C=O)S(N)(=O)=O | CC(=NN(C=O)CC=O)S(N)(=O)=O | false | CCCC(CC)CC(C)C(C)(C)C | 207.211 | 45.0502 | -1.7344 | 5 | 1 | 22 | 109.9 |
|
CS(=O)(=O)C1C2CC3(CCC3)OC12 | CS(=O)(=O)C1C2CC3(CCC3)OC21 | false | CC(C)(C)C1C2CC3(CCC3)CC21 | C1CC2(C1)CC1CC1O2 | 202.275 | 48.1938 | 0.741 | 3 | 0 | 27 | 43.37 |
CN(C)C1CN2C1CC1=CSN=C21 | CN(C)C1CN2c3nscc3CC12 | false | CC(C)C1CC2C3CCCC3CC12 | c1snc2c1CC1CCN21 | 195.291 | 54.427 | 0.818 | 4 | 0 | 26 | 19.37 |
CCC1=CC(=O)N(S1)C(=O)CC=O | CCc1cc(=O)n(C(=O)CC=O)s1 | false | CCCC(C)C1CC(CC)CC1C | O=c1ccs[nH]1 | 199.231 | 49.2645 | 0.7014 | 5 | 0 | 22 | 56.14 |
CC(C)C1NCCOC2=C1N=NS2 | CC(C)C1NCCOc2snnc21 | false | CC(C)C1CCCCC2CCCC21 | C1COc2snnc2CN1 | 199.279 | 50.9857 | 1.2172 | 5 | 1 | 26 | 47.04 |
CC1(C=C)C2C3CC3CS(=O)(=O)C12 | C=CC1(C)C2C3CC3CS(=O)(=O)C21 | false | CCC1(C)C2C3CC3CC(C)(C)C21 | O=S1(=O)CC2CC2C2CC21 | 198.287 | 50.9658 | 1.2416 | 2 | 0 | 27 | 34.14 |
CCCOC1=C(CO)C(SN1)=NO | CCCOc1[nH]sc(=NO)c1CO | false | CCCCC1CCC(CC)C1CC | N=c1cc[nH]s1 | 204.251 | 47.728 | 0.6472 | 5 | 3 | 25 | 77.84 |
OC1(CS(=O)(=O)NC(C=C)=C1)C=C | C=CC1=CC(O)(C=C)CS(=O)(=O)N1 | false | CCC1CC(C)(C)CC(C)(CC)C1 | O=S1(=O)CCC=CN1 | 201.247 | 50.3493 | -0.0936 | 3 | 2 | 24 | 66.4 |
CN1CC(=N)N(C1=S)C1=NOCC1 | CN1CC(=N)N(C2=NOCC2)C1=S | false | CC1CC(C)C(C2CCCC2)C1C | N=C1CNC(=S)N1C1=NOCC1 | 198.251 | 52.7977 | 0.22977 | 4 | 1 | 23 | 51.92 |
ClC1=CSC2=C1CONC(=N)CO2 | N=C1COc2scc(Cl)c2CON1 | false | CC1CCCC2C(C)CCC2CC1 | N=C1COc2sccc2CON1 | 218.665 | 50.4754 | 1.79237 | 4 | 2 | 20 | 54.34 |
CS(=O)(=O)C(=O)CC(CO)N1CC1 | CS(=O)(=O)C(=O)CC(CO)N1CC1 | true | CCC(CC(C)C(C)(C)C)C1CC1 | C1CN1 | 207.251 | 46.9146 | -1.3758 | 5 | 1 | 26 | 74.45 |
CC(OCOC1=C(N)C=CS1)C#C | C#CC(C)OCOc1sccc1N | false | CCC(C)CCCC1CCCC1C | c1ccsc1 | 197.259 | 53.6064 | 1.7049 | 4 | 1 | 24 | 44.48 |
C=CC1(NCC2=NSC=C12)C1CN1 | C=CC1(C2CN2)NCc2nscc21 | false | CCC1(C2CC2)CCC2CCCC21 | c1snc2c1C(C1CN1)NC2 | 193.275 | 52.6194 | 0.5994 | 4 | 2 | 24 | 46.86 |
CC1=CN2C(CCC(O)C2=N)=C1Cl | Cc1cn2c(c1Cl)CCC(O)C2=N | false | CC1CC2C(C)C(C)CCC2C1C | N=C1CCCc2cccn21 | 198.653 | 51.6315 | 1.58239 | 3 | 2 | 24 | 49.01 |
C1CN=C2NN=C(OC=CCN1)S2 | C1=COC2=NNC(=NCCNC1)S2 | false | C1CCCCC2CCC(CCC1)C2 | C1=COC2=NNC(=NCCNC1)S2 | 198.251 | 53.5584 | 0.0833 | 6 | 2 | 23 | 58.01 |
CCC1CC2CC2(N1C)S(N)(=O)=O | CCC1CC2CC2(S(N)(=O)=O)N1C | false | CCC1CC2CC2(C(C)(C)C)C1C | C1CC2CC2N1 | 204.295 | 50.4042 | 0.1052 | 3 | 1 | 29 | 63.4 |
O=C1SNC2=C1C(CC1CO1)CO2 | O=c1s[nH]c2c1C(CC1CO1)CO2 | false | CC1CCC2CCC(CC3CC3)C12 | O=c1s[nH]c2c1C(CC1CO1)CO2 | 199.231 | 47.5327 | 0.7013 | 4 | 1 | 22 | 54.62 |
O=C1NSN=C1C1=CC(CO1)C#C | C#CC1C=C(c2ns[nH]c2=O)OC1 | false | CCC1CCC(C2CCCC2C)C1 | O=c1[nH]snc1C1=CCCO1 | 194.215 | 48.9867 | 0.4519 | 4 | 1 | 19 | 54.98 |
O=S1(=O)OCC2CC3(CNN=C3)C12 | O=S1(=O)OCC2CC3(C=NNC3)C21 | false | CC1(C)CCC2CC3(CCCC3)C21 | O=S1(=O)OCC2CC3(C=NNC3)C21 | 202.235 | 45.6945 | -0.6897 | 5 | 1 | 23 | 67.76 |
CC1=C(N)N(C=C)C(S1)=NC1CC1 | C=Cn1c(N)c(C)sc1=NC1CC1 | false | CCC1C(CC2CC2)CC(C)C1C | c1csc(=NC2CC2)[nH]1 | 195.291 | 56.4304 | 1.60382 | 4 | 1 | 26 | 43.31 |
ClC1=CSC(CCN2CCN=C2)=C1 | Clc1csc(CCN2C=NCC2)c1 | false | CC1CCC(CCC2CCCC2)C1 | C1=NCCN1CCc1cccs1 | 214.721 | 57.965 | 2.2879 | 3 | 0 | 24 | 15.6 |
NN1C(=S)NCCOC(C=C)C1=O | C=CC1OCCNC(=S)N(N)C1=O | false | CCC1CCCCC(C)C(C)C1C | O=C1COCCNC(=S)N1 | 201.251 | 51.5711 | -0.852 | 4 | 2 | 24 | 67.59 |
CC1=CC(CC=O)(C#N)S(=O)(=O)N1 | CC1=CC(C#N)(CC=O)S(=O)(=O)N1 | false | CCCC1(CC)CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 200.219 | 44.8375 | -0.32542 | 4 | 1 | 21 | 87.03 |
OC12C3OC4C3NC1CS(=O)(=O)C24 | O=S1(=O)CC2NC3C4OC3C2(O)C41 | false | CC1(C)CC2CC3C4CC3C2(C)C41 | O=S1(=O)CC2NC3C4OC3C1C24 | 203.219 | 41.8973 | -2.3641 | 5 | 2 | 22 | 75.63 |
CC1C2CCNS(=O)(=O)C(C)(O)C12 | CC1C2CCNS(=O)(=O)C(C)(O)C12 | true | CC1C2CCCC(C)(C)C(C)(C)C12 | O=S1(=O)CC2CC2CCN1 | 205.279 | 48.3073 | -0.0999 | 3 | 2 | 28 | 66.4 |
O=S1(=O)CC=CN1NCCC1CO1 | O=S1(=O)CC=CN1NCCC1CO1 | true | CC1(C)CCCC1CCCC1CC1 | O=S1(=O)CC=CN1NCCC1CO1 | 204.251 | 47.1255 | -0.561 | 4 | 1 | 25 | 61.94 |
NC1C2=NSC=C2C(=C)C1(N)C#C | C#CC1(N)C(=C)c2csnc2C1N | false | CCC1(C)C(C)C2CCCC2C1C | C=C1CCc2nscc21 | 191.259 | 53.8278 | 0.5004 | 4 | 2 | 22 | 64.93 |
CC1(O)C2CCC(C)(C)N2S1(=O)=O | CC1(C)CCC2N1S(=O)(=O)C2(C)O | false | CC1(C)CCC2C1C(C)(C)C2(C)C | O=S1(=O)CC2CCCN21 | 205.279 | 48.4836 | 0.2813 | 3 | 1 | 28 | 57.61 |
CCC1=CC(=C)NC(=S)NN2CC12 | C=C1C=C(CC)C2CN2NC(=S)N1 | false | CCC1CC(C)CC(C)CC2CC12 | C=C1C=CC2CN2NC(=S)N1 | 195.291 | 56.8774 | 0.9134 | 2 | 2 | 26 | 27.07 |
CNN1C2C(COCC2O)S1(=O)=O | CNN1C2C(O)COCC2S1(=O)=O | false | CCC1C2C(C)CCCC2C1(C)C | O=S1(=O)NC2CCOCC21 | 208.239 | 44.2203 | -2.1055 | 5 | 2 | 25 | 78.87 |
CCC1C2C1(NC(=O)S2(=O)=O)C=O | CCC1C2C1(C=O)NC(=O)S2(=O)=O | false | CCC1C2C(C)(C)C(C)CC12CC | O=C1NC2CC2S1(=O)=O | 203.219 | 43.8155 | -0.5295 | 4 | 1 | 22 | 80.31 |
N=C1NN=CC1S(=O)(=O)C1COC1 | N=C1NN=CC1S(=O)(=O)C1COC1 | true | CC1CCCC1C(C)(C)C1CCC1 | N=C1NN=CC1S(=O)(=O)C1COC1 | 203.223 | 46.6692 | -1.26513 | 5 | 2 | 22 | 91.61 |
O=S1(=O)CNN=CC2CNC3CC123 | O=S1(=O)CNN=CC2CNC3CC231 | false | CC1(C)CCCCC2CCC3CC231 | O=S1(=O)CNN=CC2CNC3CC231 | 201.251 | 48.0432 | -1.3218 | 5 | 2 | 24 | 70.56 |
CC(O)(CCNC(N)=S)C=CC#C | C#CC=CC(C)(O)CCNC(N)=S | false | CCCCC(C)(C)CCCC(C)C | 198.291 | 58.0019 | 0.1501 | 2 | 3 | 27 | 58.28 |
|
OC(=O)C1(O)CC=CC2=C1N=CS2 | O=C(O)C1(O)CC=Cc2scnc21 | false | CC(C)C1(C)CCCC2CCCC21 | C1=Cc2scnc2CC1 | 197.215 | 47.2976 | 0.8322 | 4 | 2 | 20 | 70.42 |
CNC(CC#N)C1NC2=NSN=C12 | CNC(CC#N)C1Nc2nsnc21 | false | CCCC(CC)C1CC2CCCC21 | C1Nc2nsnc21 | 195.251 | 49.3504 | 0.50638 | 6 | 2 | 22 | 73.63 |
O=C1SC=CN1C1=NCCOCC1 | O=c1sccn1C1=NCCOCC1 | false | CC1CCCC1C1CCCCCC1 | O=c1sccn1C1=NCCOCC1 | 198.247 | 51.715 | 0.5767 | 5 | 0 | 23 | 43.59 |
COC=CC1=NC2=C(N=NS2)C1=O | COC=CC1=Nc2snnc2C1=O | false | CCCCC1CC2CCCC2C1C | O=C1C=Nc2snnc21 | 195.203 | 47.4835 | 0.967 | 6 | 0 | 18 | 64.44 |
C=C1C=NOCC#CC2=C1SC=N2 | C=C1C=NOCC#Cc2ncsc21 | false | CC1CCCCCCC2CCCC12 | C=C1C=NOCC#Cc2ncsc21 | 190.227 | 52.47 | 1.5238 | 4 | 0 | 19 | 34.48 |
CON=CC=CN(OC)S(N)(=O)=O | CON=CC=CN(OC)S(N)(=O)=O | true | CCCCCCC(CC)C(C)(C)C | 209.227 | 46.5962 | -0.8008 | 5 | 1 | 24 | 94.22 |
|
CC=C1C(=O)C(C#C)C2=C1N=NS2 | C#CC1C(=O)C(=CC)c2nnsc21 | false | CCC1C(C)C(CC)C2CCCC12 | C=C1C(=O)Cc2snnc21 | 190.227 | 50.141 | 1.2409 | 4 | 0 | 19 | 42.85 |
CC(CNCCC1=NC=NS1)C#C | C#CC(C)CNCCc1ncns1 | false | CCC(C)CCCCC1CCCC1 | c1ncsn1 | 195.291 | 54.4797 | 0.9395 | 4 | 1 | 26 | 37.81 |
NC1=CC2=NC(CC=C)C=CN2S1 | C=CCC1C=CN2SC(N)=CC2=N1 | false | CCCC1CCC2CC(C)CC2C1 | C1=CN2SC=CC2=NC1 | 193.275 | 56.8774 | 1.6208 | 4 | 1 | 24 | 41.62 |
CC(=C)C(N)C1CN=C2SNC=C12 | C=C(C)C(N)C1CN=C2SNC=C21 | false | CC(C)C(C)C1CCC2CCCC21 | C1=C2CCN=C2SN1 | 195.291 | 57.3911 | 1.0534 | 4 | 2 | 26 | 50.41 |
CC(C=CS(N)(=O)=O)C1NCC=C1 | CC(C=CS(N)(=O)=O)C1C=CCN1 | false | CC(CCC(C)(C)C)C1CCCC1 | C1=CCNC1 | 202.279 | 52.3419 | -0.0473 | 3 | 2 | 27 | 72.19 |
CC1=C(C=C)N(O)S(=O)(=O)C2NC12 | C=CC1=C(C)C2NC2S(=O)(=O)N1O | false | CCC1C(C)C2CC2C(C)(C)C1C | O=S1(=O)NC=CC2NC21 | 202.235 | 46.154 | -0.2211 | 4 | 2 | 23 | 79.55 |
C1OC2=C(C=C3C=CC=C13)N=CS2 | C1=CC2=Cc3ncsc3OCC2=C1 | false | C1CC2CCC3CCCC3CC2C1 | C1=CC2=Cc3ncsc3OCC2=C1 | 189.239 | 52.809 | 2.4151 | 3 | 0 | 20 | 22.12 |
NCC1C2CC2N=C2NC(=O)SN12 | NCC1C2CC2N=C2NC(=O)SN21 | false | CCC1C2CC(C)CC2CC2CC21 | O=C1NC2=NC3CC3CN2S1 | 198.251 | 50.1341 | -0.2548 | 5 | 2 | 23 | 70.72 |
CC1CC(C1)C12CNS(=O)(=O)C1O2 | CC1CC(C23CNS(=O)(=O)C2O3)C1 | false | CC1CC(C23CCC(C)(C)C2C3)C1 | O=S1(=O)NCC2(C3CCC3)OC21 | 203.263 | 46.4145 | 0.0606 | 3 | 1 | 26 | 58.7 |
O=CN1CC2=C(CS1(=O)=O)C=CO2 | O=CN1Cc2occc2CS1(=O)=O | false | CCC1CC2CCCC2CC1(C)C | O=S1(=O)Cc2ccoc2CN1 | 201.203 | 42.9388 | 0.0814 | 4 | 0 | 20 | 67.59 |
CN1CC2CC(CO)N2C(=S)N1C | CN1CC2CC(CO)N2C(=S)N1C | true | CCC1CC2CC(C)C(C)C(C)C12 | S=C1NNCC2CCN12 | 201.295 | 54.1088 | -0.5013 | 3 | 1 | 28 | 29.95 |
CN1C(=S)NCC1=NC1=NCC=C1 | CN1C(=S)NCC1=NC1=NCC=C1 | true | CC1CCC(CC2CCCC2)C1C | S=C1NCC(=NC2=NCC=C2)N1 | 194.263 | 57.2407 | 0.1731 | 3 | 1 | 23 | 39.99 |
O=C1CC2CCC1NC1=C2SN=N1 | O=C1CC2CCC1Nc1nnsc12 | false | CC1CC2CCC1CC1CCCC21 | O=C1CC2CCC1Nc1nnsc12 | 195.247 | 48.9187 | 1.1688 | 5 | 1 | 22 | 54.88 |
CC#CC=CCC(=C)NC(=S)NO | C=C(CC=CC#CC)NC(=S)NO | false | CCCCCCC(C)CC(C)CC | 196.275 | 57.0029 | 1.323 | 2 | 3 | 25 | 44.29 |
|
CN(C)C1=C(Cl)C(N(C)C)=C(N)O1 | CN(C)c1oc(N)c(N(C)C)c1Cl | false | CC(C)C1CC(C)C(C(C)C)C1C | c1ccoc1 | 203.673 | 56.7844 | 1.6472 | 4 | 1 | 27 | 45.64 |
CCN1C2CC2(C)CCN(O)C1=S | CCN1C(=S)N(O)CCC2(C)CC12 | false | CCC1C(C)C(C)CCC2(C)CC12 | S=C1NCCC2CC2N1 | 200.307 | 54.5995 | 1.4667 | 2 | 1 | 29 | 26.71 |
CCCC1=NN2N=C(SC2=C1)C=O | CCCc1cc2sc(C=O)nn2n1 | false | CCCC1CC2CC(CC)CC2C1 | c1cc2scnn2n1 | 195.247 | 50.2465 | 1.5558 | 5 | 0 | 22 | 47.26 |
CC1CC(CC2=CN=C(C)S2)N1C | Cc1ncc(CC2CC(C)N2C)s1 | false | CC1CCC(CC2CC(C)C2C)C1 | c1ncc(CC2CCN2)s1 | 196.319 | 56.185 | 2.08662 | 3 | 0 | 29 | 16.13 |
NC1C=CC2C=NNS(=O)(=O)CC12 | NC1C=CC2C=NNS(=O)(=O)CC12 | true | CC1CCC2CCCC(C)(C)CC12 | O=S1(=O)CC2CC=CC2C=NN1 | 201.251 | 49.5099 | -0.9653 | 4 | 2 | 24 | 84.55 |
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