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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=N)NC1CN2C=NS(=O)(=O)C12 | CC(=N)NC1CN2C=NS(=O)(=O)C12 | true | CC(C)CC1CC2CCC(C)(C)C21 | O=S1(=O)N=CN2CCC21 | 202.239 | 48.2302 | -1.04483 | 4 | 2 | 23 | 85.62 |
CNC1CNC2=CC(O)=C(Cl)C=C12 | CNC1CNc2cc(O)c(Cl)cc21 | false | CCC1CCC2CC(C)C(C)CC12 | c1ccc2c(c1)CCN2 | 198.653 | 53.4072 | 1.7316 | 3 | 3 | 24 | 44.29 |
CNC1=C(C(C)CO)C(Cl)=C(C)S1 | CNc1sc(C)c(Cl)c1C(C)CO | false | CCC(C)C1C(CC)CC(C)C1C | c1ccsc1 | 219.737 | 59.1135 | 2.84742 | 3 | 2 | 27 | 32.26 |
CCC1NS(=O)(=O)CCC1=C(C)C | CCC1NS(=O)(=O)CCC1=C(C)C | true | CCC1CC(C)(C)CCC1C(C)C | C=C1CCS(=O)(=O)NC1 | 203.307 | 53.9925 | 1.4245 | 2 | 1 | 30 | 46.17 |
NCC(=CC=C)C1=CC(=O)SN1O | C=CC=C(CN)c1cc(=O)sn1O | false | CCCC(CC)C1CC(C)CC1C | O=c1cc[nH]s1 | 198.247 | 52.9919 | 0.6752 | 5 | 2 | 23 | 68.25 |
CC(OC1=C2C=CCC2=CS1)C=O | CC(C=O)Oc1scc2c1C=CC2 | false | CCC(C)CC1CCC2CCCC21 | C1=Cc2cscc2C1 | 194.255 | 53.211 | 2.2836 | 3 | 0 | 23 | 26.3 |
CC12CC(C1)(OC1=C2N=NS1)C=C | C=CC12CC(C)(C1)c1nnsc1O2 | false | CCC12CC3CCCC3C(C)(C1)C2 | C1C2CC1c1nnsc1O2 | 194.259 | 50.051 | 1.9068 | 4 | 0 | 23 | 35.01 |
CCC(N)C#CC1C2NC(=S)NC12 | CCC(N)C#CC1C2NC(=S)NC12 | true | CCC(C)CCC1C2CC(C)CC12 | S=C1NC2CC2N1 | 195.291 | 55.9778 | -0.4282 | 2 | 3 | 26 | 50.08 |
CC12C3OCC1C1=CSN=C1C23C | CC12c3nscc3C3COC1C32C | false | CC12C3CCCC3C3CCC1C32C | c1snc2c1C1COC3C2C13 | 193.271 | 50.054 | 1.9167 | 3 | 0 | 24 | 22.12 |
OC1C2C=NN=C(C12)C1=CN=CS1 | OC1C2C=NN=C(c3cncs3)C12 | false | CC1C2CCCC(C3CCCC3)C12 | C1=NN=C(c2cncs2)C2CC12 | 193.231 | 50.1298 | 0.5385 | 5 | 1 | 20 | 57.84 |
CCC1CC1N1SC2=NOCC2=N1 | CCC1CC1N1N=C2CON=C2S1 | false | CCC1CC1C1CC2CCCC2C1 | C1ON=C2SN(C3CC3)N=C12 | 197.263 | 52.438 | 1.4484 | 5 | 0 | 24 | 37.19 |
O=C1CC2=C(C1)S(=O)(=O)C=NC2=O | O=C1CC2=C(C1)S(=O)(=O)C=NC2=O | true | CC1CC2C(C)CCC(C)(C)C2C1 | O=C1CC2=C(C1)S(=O)(=O)C=NC2=O | 199.187 | 43.6858 | -0.4133 | 4 | 0 | 18 | 80.64 |
CN(N)S(=O)(=O)C=CCC#CC=C | C=CC#CCC=CS(=O)(=O)N(C)N | false | CCCCCCCC(C)(C)C(C)C | 200.263 | 52.6002 | 0.2149 | 3 | 1 | 25 | 63.4 |
|
CC(O)C12NC1CC=C(C)S2(=O)=O | CC1=CCC2NC2(C(C)O)S1(=O)=O | false | CC1CCC2CC2(C(C)C)C1(C)C | O=S1(=O)C=CCC2NC21 | 203.263 | 48.6293 | -0.2424 | 4 | 2 | 26 | 76.31 |
CC(C=C)=NOC(=NO)S(C)(=O)=O | C=CC(C)=NOC(=NO)S(C)(=O)=O | false | CCC(C)CCC(CC)C(C)(C)C | 206.223 | 48.4563 | 0.3547 | 6 | 1 | 23 | 88.32 |
|
CC=COC1=C(O)SC(=N1)C(C)C | CC=COc1nc(C(C)C)sc1O | false | CCCCC1CC(C(C)C)CC1C | c1cscn1 | 199.275 | 53.3098 | 2.8845 | 4 | 1 | 26 | 42.35 |
CN1CCNC(=CS(C)(=O)=O)C1=N | CN1CCNC(=CS(C)(=O)=O)C1=N | true | CC1CCCC(CC(C)(C)C)C1C | C=C1NCCNC1=N | 203.267 | 51.2862 | -0.61533 | 4 | 2 | 26 | 73.26 |
CC1C=CC(=CCS(N)(=O)=O)C1=O | CC1C=CC(=CCS(N)(=O)=O)C1=O | true | CC1CCC(CCC(C)(C)C)C1C | C=C1C=CCC1=O | 201.247 | 49.3682 | -0.0237 | 3 | 1 | 24 | 77.23 |
CNC1C(C)OS(=O)(=O)C(N)C1N | CNC1C(C)OS(=O)(=O)C(N)C1N | true | CCC1C(C)CC(C)(C)C(C)C1C | O=S1(=O)CCCCO1 | 209.271 | 48.2653 | -2.065 | 6 | 3 | 28 | 107.44 |
N=C1SNC2=C1CC(=CC=C2)C#C | C#CC1=CC=Cc2[nH]sc(=N)c2C1 | false | CCC1CCCC2CCC(C)C2C1 | N=c1s[nH]c2c1CC=CC=C2 | 188.255 | 54.1784 | 1.68457 | 2 | 2 | 21 | 39.64 |
CN1CC1C=C1C=CC2=CSN=C12 | CN1CC1C=C1C=Cc2csnc21 | false | CC1CC1CC1CCC2CCCC21 | C1=Cc2csnc2C1=CC1CN1 | 190.271 | 55.543 | 1.8673 | 3 | 0 | 23 | 15.9 |
C#CC1=CC#CCC2=CSC(O1)=N2 | C#CC1=CC#CCc2csc(n2)O1 | false | CCC1CCCCC2CCC(C1)C2 | C1#CCc2csc(n2)OC=C1 | 187.223 | 51.138 | 1.5985 | 3 | 0 | 18 | 22.12 |
CCC1CC(=O)N(C)C2=C1C=NS2 | CCC1CC(=O)N(C)c2sncc21 | false | CCC1CC(C)C(C)C2CCCC12 | O=C1CCc2cnsc2N1 | 196.275 | 53.173 | 2.0032 | 3 | 0 | 25 | 33.2 |
O=C1C=CC(C2OC12)C1=CSC=C1 | O=C1C=CC(c2ccsc2)C2OC12 | false | CC1CCC(C2CCCC2)C2CC12 | O=C1C=CC(c2ccsc2)C2OC12 | 192.239 | 49.868 | 1.738 | 3 | 0 | 21 | 29.6 |
NC1COC2=C1C1=C(S2)C=CCN1 | NC1COc2sc3c(c21)NCC=C3 | false | CC1CCC2CC3CCCCC3C12 | C1=Cc2sc3c(c2NC1)CCO3 | 194.259 | 54.2661 | 1.579 | 4 | 2 | 23 | 47.28 |
CC12CC(C)(C1)C(=C2)C1=NSN=C1 | CC12C=C(c3cnsn3)C(C)(C1)C2 | false | CC12CC(C3CCCC3)C(C)(C1)C2 | C1=C(c2cnsn2)C2CC1C2 | 192.287 | 53.334 | 2.7415 | 3 | 0 | 25 | 25.78 |
CNCC1C(=CC2=CSC=C12)C#C | C#CC1=Cc2cscc2C1CNC | false | CCCC1C(CC)CC2CCCC21 | C1=Cc2cscc2C1 | 189.283 | 57.7967 | 2.0813 | 2 | 1 | 24 | 12.03 |
NC1CC(N)C2=C(C=NS2)C(=C)C1 | C=C1CC(N)CC(N)c2sncc21 | false | CC1CC(C)C2CCCC2C(C)C1 | C=C1CCCCc2sncc21 | 195.291 | 55.2858 | 1.2772 | 4 | 2 | 26 | 64.93 |
C=CC=C1CNCC2=C(C1)C=NS2 | C=CC=C1CNCc2sncc2C1 | false | CCCC1CCCC2CCCC2C1 | C=C1CNCc2sncc2C1 | 192.287 | 55.8047 | 1.9012 | 3 | 1 | 25 | 24.92 |
NC1=CSC2=C1N1C3CN(C3)C1=N2 | Nc1csc2nc3n(c12)C1CN3C1 | false | CC1CCC2CC3C4CC(C4)C3C12 | c1cc2c(nc3n2C2CN3C2)s1 | 192.247 | 53.2724 | 1.0547 | 5 | 1 | 21 | 47.08 |
CN1CC(C#C)C2(C)CN2S1(=O)=O | C#CC1CN(C)S(=O)(=O)N2CC12C | false | CCC1CC(C)C(C)(C)C2CC12C | O=S1(=O)NCCC2CN21 | 200.263 | 48.9838 | -0.4997 | 2 | 0 | 25 | 40.39 |
CN1CC2C3NC(=O)C2C3S1(=O)=O | CN1CC2C3NC(=O)C2C3S1(=O)=O | true | CC1CC2C3CC(C)C(C)(C)C2C13 | O=C1NC2C3CNS(=O)(=O)C2C13 | 202.235 | 44.2485 | -1.6254 | 3 | 1 | 23 | 66.48 |
NC(=S)NCCC(CO)=COC=O | NC(=S)NCCC(=COC=O)CO | false | CCCCC(CC)CCCC(C)C | 204.251 | 51.7229 | -0.7411 | 4 | 3 | 25 | 84.58 |
|
NCC1CC=C(CCO)S(=O)(=O)O1 | NCC1CC=C(CCO)S(=O)(=O)O1 | true | CCCC1CCC(CC)CC1(C)C | O=S1(=O)C=CCCO1 | 207.251 | 47.25 | -0.6699 | 5 | 2 | 26 | 89.62 |
CCN=C(NO)C1=CC(C=C)=NS1 | C=Cc1cc(C(=NCC)NO)sn1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 197.263 | 54.2052 | 1.5314 | 4 | 2 | 24 | 57.51 |
COC1=CNC(=S)N(C)OCC#C1 | COC1=CNC(=S)N(C)OCC#C1 | true | CCC1CCCCC(C)C(C)CC1 | S=C1NC=CC#CCON1 | 198.247 | 52.3167 | 0.2291 | 3 | 1 | 23 | 33.73 |
CC1=NC2=C(S1)C1CCC(CN2)O1 | Cc1nc2c(s1)C1CCC(CN2)O1 | false | CC1CC2CCC3CCC(C3)C2C1 | c1nc2c(s1)C1CCC(CN2)O1 | 196.275 | 52.1887 | 2.09712 | 4 | 1 | 25 | 34.15 |
NC1=C(SC2=C1OC(=C)CC2)C=C | C=Cc1sc2c(c1N)OC(=C)CC2 | false | CCC1CC2CCC(C)CC2C1C | C=C1CCc2sccc2O1 | 193.271 | 56.9114 | 2.812 | 3 | 1 | 24 | 35.25 |
CNC1=C(O)N(C)C(=O)C(Cl)=C1N | CNc1c(N)c(Cl)c(=O)n(C)c1O | false | CCC1C(C)C(C)C(C)C(C)C1C | O=c1cccc[nH]1 | 203.629 | 52.3169 | 0.3682 | 5 | 3 | 23 | 80.28 |
NCCCC(CC=C)ONC(N)=S | C=CCC(CCCN)ONC(N)=S | false | CCCCC(CCC)CCC(C)C | 203.311 | 57.8965 | 0.4348 | 3 | 3 | 30 | 73.3 |
|
CCC1C2C1C(N)=NC2S(O)(=O)=O | CCC1C2C(N)=NC(S(=O)(=O)O)C12 | false | CCC1C2C(C)CC(C(C)(C)C)C12 | C1=NCC2CC12 | 204.251 | 47.72 | -0.1567 | 4 | 2 | 25 | 92.75 |
COC1=CSC2=C1C(=O)C1C2N1C | COc1csc2c1C(=O)C1C2N1C | false | CCC1CCC2C1C(C)C1C(C)C21 | O=C1c2ccsc2C2NC12 | 195.243 | 49.4935 | 1.3081 | 4 | 0 | 22 | 29.31 |
O=CCS(=O)(=O)NCCOC1CC1 | O=CCS(=O)(=O)NCCOC1CC1 | true | CCCC(C)(C)CCCCC1CC1 | C1CC1 | 207.251 | 46.8275 | -0.7163 | 4 | 1 | 26 | 72.47 |
CC12CC(O)C(=C)C1NS(=O)(=O)O2 | C=C1C(O)CC2(C)OS(=O)(=O)NC12 | false | CC1CC2(C)CC(C)(C)CC2C1C | C=C1CCC2OS(=O)(=O)NC12 | 205.235 | 45.0973 | -0.7009 | 4 | 2 | 24 | 75.63 |
CCCC1CN(C)S(=O)(=O)N1N=C | C=NN1C(CCC)CN(C)S1(=O)=O | false | CCCC1CC(C)C(C)(C)C1CC | O=S1(=O)NCCN1 | 205.283 | 51.6338 | 0.2629 | 3 | 0 | 28 | 52.98 |
CC(C)=C(C)C(=N)N1C=CC(Cl)=C1 | CC(C)=C(C)C(=N)n1ccc(Cl)c1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | c1cc[nH]c1 | 196.681 | 56.6147 | 3.32317 | 2 | 1 | 26 | 28.78 |
COC1=NC(CC#N)CS(=O)(=O)N1 | COC1=NC(CC#N)CS(=O)(=O)N1 | true | CCCC1CC(CC)CC(C)(C)C1 | O=S1(=O)CCN=CN1 | 203.223 | 45.3845 | -0.79592 | 5 | 1 | 22 | 91.55 |
CCC1=C(N=CS1)C(=O)N(C)C=N | CCc1scnc1C(=O)N(C)C=N | false | CCC(C)C(C)C1CCCC1CC | c1cscn1 | 197.263 | 52.3692 | 1.38457 | 4 | 1 | 24 | 57.05 |
NN=C1COC2=C3N=CSC3=CN12 | NN=C1COc2c3ncsc3cn21 | false | CCC1CCC2C3CCCC3CC12 | N=C1COc2c3ncsc3cn21 | 194.219 | 50.1254 | 0.6105 | 6 | 1 | 19 | 65.43 |
CNC(CO)CC(=O)C1=NSC=C1 | CNC(CO)CC(=O)c1ccsn1 | false | CCC(CC)CC(C)C1CCCC1 | c1cnsc1 | 200.263 | 50.995 | 0.2962 | 5 | 2 | 25 | 62.22 |
NC(=O)C(C=CC1=CSN=C1)=CO | NC(=O)C(C=Cc1cnsc1)=CO | false | CCC(CCC1CCCC1)C(C)C | c1cnsc1 | 196.231 | 51.0542 | 1.0835 | 4 | 2 | 21 | 76.21 |
CC1C2C3OCCS(=O)(=O)C3=NN12 | CC1C2C3OCCS(=O)(=O)C3=NN12 | true | CC1C2CC3C(CCCC3(C)C)C12 | O=S1(=O)CCOC2C1=NN1CC21 | 202.235 | 46.0508 | -0.8002 | 5 | 0 | 23 | 58.74 |
S=C(NC1CC1)NC1C2NN=CC12 | S=C(NC1CC1)NC1C2C=NNC21 | false | CC(CC1CC1)CC1C2CCCC21 | S=C(NC1CC1)NC1C2C=NNC21 | 196.279 | 54.5851 | -0.4311 | 3 | 3 | 25 | 48.45 |
C=NNC1CC2=C(CC=C1)SN=N2 | C=NNC1C=CCc2snnc2C1 | false | CCCC1CCCC2CCCC2C1 | C1=CCc2snnc2CC1 | 194.263 | 52.9297 | 0.7667 | 5 | 1 | 23 | 50.17 |
CCC1CC(=C)CCOS(=O)(=O)N1 | C=C1CCOS(=O)(=O)NC(CC)C1 | false | CCC1CC(C)CCCC(C)(C)C1 | C=C1CCNS(=O)(=O)OCC1 | 205.279 | 50.4605 | 0.966 | 3 | 1 | 28 | 55.4 |
CCC1(O)CC11CC(=C)S(=O)(=O)N1 | C=C1CC2(CC2(O)CC)NS1(=O)=O | false | CCC1(C)CC12CC(C)C(C)(C)C2 | C=C1CC2(CC2)NS1(=O)=O | 203.263 | 48.4013 | 0.1068 | 3 | 2 | 26 | 66.4 |
O=S1(=O)C2CC2NN=CCC11CN1 | O=S1(=O)C2CC2NN=CCC12CN2 | false | CC1(C)C2CC2CCCCC12CC2 | O=S1(=O)C2CC2NN=CCC12CN2 | 201.251 | 48.0912 | -1.1793 | 5 | 2 | 24 | 80.47 |
CN1CC2(CCC2N)CONC1=S | CN1CC2(CCC2N)CONC1=S | true | CC1CCCC2(CCC2C)CC1C | S=C1NCC2(CCC2)CON1 | 201.295 | 53.9581 | -0.1546 | 3 | 2 | 28 | 50.52 |
CC1=CN(O)C2=NS(=O)(=O)CC12N | CC1=CN(O)C2=NS(=O)(=O)CC12N | true | CC1CC(C)C2(C)CC(C)(C)CC12 | O=S1(=O)CC2C=CNC2=N1 | 203.223 | 45.5227 | -0.9656 | 5 | 2 | 22 | 95.99 |
CC#CC(NC1CCS1(=O)=O)=NO | CC#CC(=NO)NC1CCS1(=O)=O | false | CCCC(CC)CC1CCC1(C)C | O=S1(=O)CCC1 | 202.235 | 47.999 | -0.4684 | 4 | 2 | 23 | 78.76 |
NC1=CC(=O)N=C(CC#N)C(Cl)=C1 | N#CCc1nc(=O)cc(N)cc1Cl | false | CCCC1CC(C)CC(C)CC1C | O=c1cccccn1 | 195.609 | 49.2464 | 0.74348 | 4 | 1 | 19 | 79.77 |
COC1=CCN(NC(N)=S)C1(C)C | COC1=CCN(NC(N)=S)C1(C)C | true | CCC1CCC(CC(C)C)C1(C)C | C1=CCNC1 | 201.295 | 55.7981 | 0.3591 | 3 | 2 | 28 | 50.52 |
CCC1=CS(=O)(=O)C=NOCCO1 | CCC1=CS(=O)(=O)C=NOCCO1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)C=COCCON=C1 | 205.235 | 47.6898 | 0.6427 | 5 | 0 | 24 | 64.96 |
CC1=C(C(O)CO)C2=C(N1)SC=C2 | Cc1[nH]c2sccc2c1C(O)CO | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2ccsc2[nH]1 | 197.259 | 52.9583 | 1.56352 | 3 | 3 | 24 | 56.25 |
CC1C=CC(ON2SN=CC2=O)=C1 | CC1C=CC(On2sncc2=O)=C1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1cnsn1OC1=CCC=C1 | 196.231 | 49.341 | 0.8232 | 5 | 0 | 21 | 44.12 |
CC#CCC1=CN2C(=O)SC=C2O1 | CC#CCc1cn2c(=O)scc2o1 | false | CCCCC1CC2CCC(C)C2C1 | O=c1scc2occn12 | 193.227 | 50.964 | 1.5198 | 4 | 0 | 20 | 34.62 |
CN1CC2(O)CC2(CN)N1C(N)=S | CN1CC2(O)CC2(CN)N1C(N)=S | true | CCC12CC1(C)CC(C)C2C(C)C | C1NNC2CC12 | 202.283 | 52.6066 | -1.7753 | 4 | 3 | 27 | 78.75 |
C=C(C#C)C(C#C)C1=CNC(=O)S1 | C#CC(=C)C(C#C)c1c[nH]c(=O)s1 | false | CCC(C)C(CC)C1CCC(C)C1 | O=c1[nH]ccs1 | 189.239 | 54.4867 | 1.3426 | 2 | 1 | 20 | 32.86 |
CNC1=NSC2=C1C(=C)C(=O)NC2 | C=C1C(=O)NCc2snc(NC)c21 | false | CCC1CCC2CCC(C)C(C)C12 | C=C1C(=O)NCc2sncc21 | 195.247 | 52.5414 | 0.8278 | 4 | 2 | 22 | 54.02 |
CNN=C(C)C#CC1=C(O)SN=N1 | CNN=C(C)C#Cc1nnsc1O | false | CCCC(C)CCC1CCCC1C | c1csnn1 | 196.235 | 50.6205 | 0.1905 | 6 | 2 | 21 | 70.4 |
CN1C2=C(SC=C2)C(=O)NN=C1C | CC1=NNC(=O)c2sccc2N1C | false | CC1CCC(C)C2CCCC2C1C | O=C1NN=CNc2ccsc21 | 195.247 | 53.2972 | 1.2611 | 4 | 1 | 22 | 44.7 |
CC#CCC1=C(N)SC(CO)=C1C | CC#CCc1c(N)sc(CO)c1C | false | CCCCC1C(C)CC(CC)C1C | c1ccsc1 | 195.287 | 56.5452 | 1.69682 | 3 | 2 | 26 | 46.25 |
CC1(O)COCCOC2=NC=C1S2 | CC1(O)COCCOc2ncc1s2 | false | CC1(C)CCCCCC2CCC1C2 | c1nc2sc1CCOCCO2 | 201.247 | 47.9988 | 0.7596 | 5 | 1 | 24 | 51.58 |
NC(=S)N1CC2(COC2C=C1)C=C | C=CC12COC1C=CN(C(N)=S)C2 | false | CCC12CCC1CCC(C(C)C)C2 | C1=CC2OCC2CN1 | 196.275 | 55.0014 | 0.6305 | 2 | 1 | 25 | 38.49 |
CCC1CS(=O)(=O)C2=NOC(=N)N12 | CCC1CS(=O)(=O)c2noc(=N)n21 | false | CCC1CC(C)(C)C2CCC(C)C12 | N=c1onc2n1CCS2(=O)=O | 203.223 | 41.7285 | -0.30603 | 6 | 1 | 22 | 88.95 |
COC(C)(C)C1=NC(C=C)=C(C)S1 | C=Cc1nc(C(C)(C)OC)sc1C | false | CCC1CC(C(C)(C)CC)CC1C | c1cscn1 | 197.303 | 56.977 | 2.97602 | 3 | 0 | 28 | 22.12 |
NS(=O)(=O)C=COCCOCC#C | C#CCOCCOC=CS(N)(=O)=O | false | CCCCCCCCCC(C)(C)C | 205.235 | 47.8512 | -0.5875 | 4 | 1 | 24 | 78.62 |
|
CC12C3CCC1(N)S(=O)(=O)OCC23 | CC12C3CCC1(N)S(=O)(=O)OCC32 | false | CC1(C)CCC2C3CCC1(C)C23C | O=S1(=O)OCC2C3CCC1C32 | 203.263 | 46.1112 | 0.0475 | 4 | 1 | 26 | 69.39 |
CCC(N)C1CON(C=N)C(=S)N1 | CCC(N)C1CON(C=N)C(=S)N1 | true | CCC(C)C1CCC(CC)C(C)C1 | S=C1NCCON1 | 202.283 | 54.3628 | -0.17893 | 4 | 3 | 27 | 74.37 |
CC(C)C1OC2=C(NC=O)SN=C12 | CC(C)C1Oc2c1nsc2NC=O | false | CCCC1CCC2C(C(C)C)CC12 | c1snc2c1OC2 | 198.247 | 50.0077 | 1.8009 | 4 | 1 | 23 | 51.22 |
C1CC2OC3(CC4=CSC=C34)CC12 | c1scc2c1CC21CC2CCC2O1 | false | C1CC2CC3(CC4CCC4C3)C2C1 | c1scc2c1CC21CC2CCC2O1 | 192.283 | 51.915 | 2.6984 | 2 | 0 | 25 | 9.23 |
CC(NS(N)(=O)=O)C1(O)CC1C#N | CC(NS(N)(=O)=O)C1(O)CC1C#N | true | CCC1CC1(C)C(C)CC(C)(C)C | C1CC1 | 205.239 | 44.3747 | -1.55742 | 4 | 3 | 24 | 116.21 |
NS(=O)(=O)CC=CC(C=NO)C#N | N#CC(C=CCS(N)(=O)=O)C=NO | false | CCCC(CC)CCCC(C)(C)C | 203.223 | 46.4957 | -0.56912 | 5 | 2 | 22 | 116.54 |
|
NC12CS(=O)(=O)NC1C2C(O)C#C | C#CC(O)C1C2NS(=O)(=O)CC21N | false | CCC(C)C1C2CC(C)(C)CC21C | O=S1(=O)CC2CC2N1 | 202.235 | 45.9587 | -2.3906 | 4 | 3 | 23 | 92.42 |
C1N=C2NOC(CC3=NC=C1S3)O2 | c1nc2sc1CN=C1NOC(C2)O1 | false | C1CC2CCC(C2)CC2CCC1C2 | c1nc2sc1CN=C1NOC(C2)O1 | 197.219 | 46.0507 | 0.4327 | 6 | 1 | 20 | 55.74 |
CCCC1=C(O)C(SN1N)=NNC | CCCc1c(O)c(=NNC)sn1N | false | CCCC1CC(C)C(CCC)C1C | N=c1cc[nH]s1 | 202.283 | 52.7419 | -0.0434 | 6 | 3 | 27 | 75.57 |
COC1=NC(=O)C(Cl)=C2OCC2=N1 | COc1nc2c(c(Cl)c(=O)n1)OC2 | false | CCC1CC(C)C(C)C2CCC2C1 | O=c1cc2c(ncn1)CO2 | 200.581 | 44.196 | 0.3912 | 5 | 0 | 18 | 61.31 |
C=CCOC1=CC(=O)SN1CC#N | C=CCOc1cc(=O)sn1CC#N | false | CCCCC1CC(C)CC1CCC | O=c1cc[nH]s1 | 196.231 | 49.884 | 0.99818 | 5 | 0 | 21 | 55.02 |
CC(N)C(C)(N)C1CC1NC(N)=S | CC(N)C(C)(N)C1CC1NC(N)=S | true | CC(C)CC1CC1C(C)(C)C(C)C | C1CC1 | 202.327 | 58.0579 | -0.7273 | 3 | 4 | 31 | 90.09 |
N=C1ON=CC2=C1C(=O)S(=O)(=O)N2 | N=c1oncc2c1C(=O)S(=O)(=O)N2 | false | CC1CCCC2CC(C)(C)C(C)C12 | N=c1oncc2c1C(=O)S(=O)(=O)N2 | 201.163 | 39.2307 | -0.95043 | 6 | 2 | 16 | 113.12 |
NC1=CSC2=C1CNN2C(=N)C=C | C=CC(=N)N1NCc2c(N)csc21 | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2c(s1)NNC2 | 194.263 | 55.9738 | 1.31817 | 4 | 3 | 23 | 65.14 |
CC1CS(=O)(=O)OC1C(C)=CC#N | CC(=CC#N)C1OS(=O)(=O)CC1C | false | CCCC(C)C1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 201.247 | 47.1938 | 0.82098 | 4 | 0 | 24 | 67.16 |
O=CC1CN(CC2CN2)C(=S)NN1 | O=CC1CN(CC2CN2)C(=S)NN1 | true | CCC1CCC(C)C(CC2CC2)C1 | S=C1NNCCN1CC1CN1 | 200.267 | 52.0851 | -1.7796 | 4 | 3 | 25 | 66.31 |
CC(C)N1CC(CCN)CS1(=O)=O | CC(C)N1CC(CCN)CS1(=O)=O | true | CCCC1CC(C(C)C)C(C)(C)C1 | O=S1(=O)CCCN1 | 206.311 | 52.7902 | 0.0052 | 3 | 1 | 31 | 63.4 |
CC=COC1=C(C)C(O)CS1(=O)=O | CC=COC1=C(C)C(O)CS1(=O)=O | true | CCCCC1C(C)C(C)CC1(C)C | O=S1(=O)C=CCC1 | 204.247 | 48.3926 | 0.5574 | 4 | 1 | 25 | 63.6 |
CC1NN(C2C=CC1C=C2)C(N)=S | CC1NN(C(N)=S)C2C=CC1C=C2 | false | CC(C)C1CC(C)C2CCC1CC2 | C1=CC2C=CC1CNN2 | 195.291 | 56.7801 | 0.5495 | 2 | 2 | 26 | 41.29 |
COC1CC1(C=O)N1SC=NC1=O | COC1CC1(C=O)n1scnc1=O | false | CCC1CC1(CC)C1CCCC1C | O=c1ncsn1C1CC1 | 200.219 | 45.826 | -0.3823 | 6 | 0 | 21 | 61.19 |
CC1=CCC2CC1C(=O)S(=O)(=O)O2 | CC1=CCC2CC1C(=O)S(=O)(=O)O2 | true | CC1CCC2CC1C(C)C(C)(C)C2 | O=C1C2C=CCC(C2)OS1(=O)=O | 202.231 | 45.2808 | 0.5979 | 4 | 0 | 23 | 60.44 |
NC(=O)CC(=C)C1CNNS1(=O)=O | C=C(CC(N)=O)C1CNNS1(=O)=O | false | CC(C)CC(C)C1CCCC1(C)C | O=S1(=O)CCNN1 | 205.239 | 46.7976 | -1.7758 | 4 | 3 | 24 | 101.29 |
CN=C1SC2=C(NC=C2O)N1N=C | C=Nn1c(=NC)sc2c(O)c[nH]c21 | false | CCC1CC2C(C)CCC2C1CC | N=c1[nH]c2[nH]ccc2s1 | 196.235 | 52.2645 | 0.7307 | 5 | 2 | 21 | 65.67 |
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