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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CCC2=C3C(CNN=C13)=CS2 | CC1CCc2scc3c2C1=NNC3 | false | CC1CCC2CCC3CCCC1C32 | c1sc2c3c1CNN=C3CCC2 | 192.287 | 55.1807 | 2.1377 | 3 | 1 | 25 | 24.39 |
C1C2CNCC3C1C1=C(SC=C1)N23 | c1cc2c(s1)N1C3CNCC1C2C3 | false | C1CC2C3CC4CCCC3C4C2C1 | c1cc2c(s1)N1C3CNCC1C2C3 | 192.287 | 54.6017 | 1.3958 | 3 | 1 | 25 | 15.27 |
CC(C)N1CC(C2CNC2)S1(=O)=O | CC(C)N1CC(C2CNC2)S1(=O)=O | true | CC(C)C1CC(C2CCC2)C1(C)C | O=S1(=O)NCC1C1CNC1 | 204.295 | 50.9095 | -0.3718 | 3 | 1 | 29 | 49.41 |
CC1=C(Cl)C=C2OC(C=C)C=CN12 | C=CC1C=Cn2c(cc(Cl)c2C)O1 | false | CCC1CCC2C(C1)CC(C)C2C | C1=Cn2cccc2OC1 | 195.649 | 54.122 | 2.86762 | 2 | 0 | 23 | 14.16 |
CC(CN)NC1=C(C)NC(O)=C1Cl | Cc1[nH]c(O)c(Cl)c1NC(C)CN | false | CCC(C)CC1C(C)CC(C)C1C | c1cc[nH]c1 | 203.673 | 54.3436 | 1.44122 | 3 | 4 | 27 | 74.07 |
CCC1=NS(=O)(=O)C(C)N1CC#N | CCC1=NS(=O)(=O)C(C)N1CC#N | true | CCCC1C(CC)CC(C)(C)C1C | O=S1(=O)CNC=N1 | 201.251 | 48.4268 | 0.30988 | 4 | 0 | 24 | 73.53 |
C=CC1CCC2CC(=C)NC(=S)N12 | C=CC1CCC2CC(=C)NC(=S)N12 | true | CCC1CCC2CC(C)CC(C)C12 | C=C1CC2CCCN2C(=S)N1 | 194.303 | 58.3367 | 1.7973 | 1 | 1 | 27 | 15.27 |
CCC#CC1C2C=NNC(=S)NN12 | CCC#CC1C2C=NNC(=S)NN12 | true | CCCCC1C2CCCC(C)CC12 | S=C1NN=CC2CN2N1 | 194.263 | 54.8434 | -0.1689 | 3 | 2 | 23 | 39.43 |
CCS(=O)(=O)C(C)N(C)CCC#C | C#CCCN(C)C(C)S(=O)(=O)CC | false | CCCCC(C)C(C)C(C)(C)CC | 203.307 | 55.0028 | 0.7222 | 3 | 0 | 30 | 37.38 |
|
COC1=CC(Cl)=C(CN)C(CO)=C1 | COc1cc(Cl)c(CN)c(CO)c1 | false | CCC1CC(C)C(CC)C(CC)C1 | c1ccccc1 | 201.653 | 51.8182 | 1.2996 | 3 | 2 | 25 | 55.48 |
CC12CNC(CN1)S(=O)(=O)C2C#N | CC12CNC(CN1)S(=O)(=O)C2C#N | true | CCC1C2(C)CCC(CC2)C1(C)C | O=S1(=O)CC2CNC1CN2 | 201.251 | 46.5192 | -1.41542 | 5 | 2 | 24 | 81.99 |
CCC1=C(C)C=C(NOC)C=C1Cl | CCc1c(C)cc(NOC)cc1Cl | false | CCCC1CC(C)C(CC)C(C)C1 | c1ccccc1 | 199.681 | 56.1987 | 3.18412 | 2 | 1 | 27 | 21.26 |
N=C1SN2C=C3OCC=CC3C2=N1 | N=c1nc2n(s1)C=C1OCC=CC12 | false | CC1CC2CC3CCCCC3C2C1 | N=c1nc2n(s1)C=C1OCC=CC12 | 193.231 | 48.0647 | 0.90607 | 5 | 1 | 20 | 50.9 |
CC1OC1CNC1=NSC(N)=C1C | Cc1c(NCC2OC2C)nsc1N | false | CC1CC1CCC1CCC(C)C1C | c1cc(NCC2CO2)ns1 | 199.279 | 54.0881 | 1.23292 | 5 | 2 | 26 | 63.47 |
CCNC1=CSC(OC=NN=C)=N1 | C=NN=COc1nc(NCC)cs1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 198.251 | 54.9467 | 1.5976 | 6 | 1 | 23 | 58.87 |
CCN1C2C(N(C=C)C1=S)C2(C)O | C=CN1C(=S)N(CC)C2C1C2(C)O | false | CCC1C(C)C(CC)C2C1C2(C)C | S=C1NC2CC2N1 | 198.291 | 55.2138 | 0.5541 | 2 | 1 | 27 | 26.71 |
ClC1=C2COC(CN2SC1=O)C=C | C=CC1Cn2sc(=O)c(Cl)c2CO1 | false | CCC1CCC2C(C1)CC(C)C2C | O=c1cc2n(s1)CCOC2 | 217.677 | 52.363 | 1.648 | 4 | 0 | 21 | 31.23 |
CC1=CC2=NOCCCN2S1(=O)=O | CC1=CC2=NOCCCN2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)C=CC2=NOCCCN21 | 202.235 | 47.3868 | 0.2694 | 4 | 0 | 23 | 58.97 |
CC1(CN)CCC11CNS(=O)(=O)N1 | CC1(CN)CCC12CNS(=O)(=O)N2 | false | CCC1(C)CCC12CCC(C)(C)C2 | O=S1(=O)NCC2(CCC2)N1 | 205.283 | 49.1846 | -1.0784 | 3 | 3 | 28 | 84.22 |
ON=C1CC(=C)S(=O)(=O)CNC=C1 | C=C1CC(=NO)C=CNCS1(=O)=O | false | CCC1CCCCC(C)(C)C(C)C1 | C=C1CC(=N)C=CNCS1(=O)=O | 202.235 | 49.041 | 0.2096 | 5 | 2 | 23 | 78.76 |
COC1C2=C(NNC1=N)C=C(O)S2 | COC1C(=N)NNc2cc(O)sc21 | false | CCC1C(C)CCC2CC(C)CC21 | N=C1Cc2sccc2NN1 | 199.235 | 50.2189 | 1.04857 | 5 | 4 | 22 | 77.37 |
CC(=C)C1NCC(=O)COS1(=O)=O | C=C(C)C1NCC(=O)COS1(=O)=O | false | CC1CCC(C(C)C)C(C)(C)CC1 | O=C1CNCS(=O)(=O)OC1 | 205.235 | 46.4835 | -0.5927 | 5 | 1 | 24 | 72.47 |
CC1(C)C2CC2(COS1(=O)=O)C=O | CC1(C)C2CC2(C=O)COS1(=O)=O | false | CCC12CCC(C)(C)C(C)(C)C1C2 | O=S1(=O)CC2CC2CO1 | 204.247 | 45.5548 | 0.3302 | 4 | 0 | 25 | 60.44 |
CC1=CCOC1C1=C(C)OC(=O)S1 | CC1=CCOC1c1sc(=O)oc1C | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1occ(C2C=CCO2)s1 | 198.243 | 50.042 | 2.02732 | 4 | 0 | 23 | 39.44 |
CCS(=O)(=O)N(NCC#C)C(C)C | C#CCNN(C(C)C)S(=O)(=O)CC | false | CCCCC(C(C)C)C(C)(C)CC | 204.295 | 53.2715 | 0.1843 | 3 | 1 | 29 | 49.41 |
|
CC1CN(C(N)=S)C2=C1CNC2=O | CC1CN(C(N)=S)C2=C1CNC2=O | true | CC(C)C1CC(C)C2CCC(C)C12 | O=C1NCC2=C1NCC2 | 197.263 | 52.6911 | -0.4344 | 2 | 2 | 24 | 58.36 |
CC(C)C1=CC(NC(N)=S)=C(C)N1 | Cc1[nH]c(C(C)C)cc1NC(N)=S | false | CC(C)CC1CC(C(C)C)CC1C | c1cc[nH]c1 | 197.307 | 60.0268 | 2.10202 | 1 | 3 | 28 | 53.84 |
CNC(C)(C)C1=C(CC#C)SC=C1 | C#CCc1sccc1C(C)(C)NC | false | CCCC1CCCC1C(C)(C)CC | c1ccsc1 | 193.315 | 58.9417 | 2.3783 | 2 | 1 | 28 | 12.03 |
CCS(=O)(=O)N(O)CC(C=C)C=O | C=CC(C=O)CN(O)S(=O)(=O)CC | false | CCC(CC)CC(C)C(C)(C)CC | 207.251 | 47.7043 | 0.0284 | 4 | 1 | 26 | 74.68 |
|
CC1C(CNCC1=C)C1=CSC=C1 | C=C1CNCC(c2ccsc2)C1C | false | CC1CCCC(C2CCCC2)C1C | C=C1CNCC(c2ccsc2)C1 | 193.315 | 58.2337 | 2.6272 | 2 | 1 | 28 | 12.03 |
OS(=O)(=O)CC(=O)N1CC2NC2C1 | O=C(CS(=O)(=O)O)N1CC2NC2C1 | false | CC(CC(C)(C)C)C1CC2CC2C1 | C1NCC2NC12 | 206.223 | 43.7073 | -1.9432 | 4 | 2 | 23 | 96.62 |
CN1N=C2CS(=O)(=O)C2=C1C1CO1 | Cn1nc2c(c1C1CO1)S(=O)(=O)C2 | false | CC1CC2CC(C)(C)C2C1C1CC1 | O=S1(=O)Cc2n[nH]c(C3CO3)c21 | 200.219 | 42.7908 | -0.2213 | 5 | 0 | 21 | 64.49 |
CC1=CON2SC(=O)N=C2CC1=C | C=C1Cc2nc(=O)sn2OC=C1C | false | CC1CC2CCC(C)C(C)CC2C1 | C=C1C=COn2sc(=O)nc2C1 | 196.231 | 49.555 | 0.7495 | 5 | 0 | 21 | 44.12 |
C#CC#CC1=NN=C(NCC#N)S1 | C#CC#Cc1nnc(NCC#N)s1 | false | CCCCC1CCC(CCCC)C1 | c1nncs1 | 188.215 | 49.7227 | 0.45828 | 5 | 1 | 17 | 61.6 |
CN=CN(CC1=CN=CS1)NC=O | CN=CN(Cc1cncs1)NC=O | false | CCCC(CCC)CC1CCCC1 | c1cscn1 | 198.251 | 51.2727 | 0.2642 | 4 | 1 | 23 | 57.59 |
CC1=CC2=NSC=C2NCC2CC12 | CC1=Cc2nscc2NCC2CC12 | false | CC1CC2CCCC2CCC2CC12 | C1=CC2CC2CNc2csnc21 | 192.287 | 55.8517 | 2.608 | 3 | 1 | 25 | 24.92 |
COC1C(CS(N)(=O)=O)N(N)C1=O | COC1C(=O)N(N)C1CS(N)(=O)=O | false | CCC1C(C)C(C)C1CC(C)(C)C | O=C1CCN1 | 209.227 | 43.5926 | -2.6256 | 5 | 2 | 24 | 115.72 |
O=S1(=O)COC=NN=C2CNC1=C2 | O=S1(=O)COC=NN=C2C=C1NC2 | false | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)COC=NN=C2C=C1NC2 | 201.207 | 46.8845 | -0.7822 | 6 | 1 | 20 | 80.12 |
CC1=CC2CCC(C2)NNC(=S)N1 | CC1=CC2CCC(C2)NNC(=S)N1 | true | CC1CCC2CCC(CC(C)C1)C2 | S=C1NC=CC2CCC(C2)NN1 | 197.307 | 56.8911 | 1.0412 | 2 | 3 | 28 | 36.09 |
CC1CCCNCC(C1)S(O)(=O)=O | CC1CCCNCC(S(=O)(=O)O)C1 | false | CC1CCCCCC(C(C)(C)C)C1 | C1CCCNCCC1 | 207.295 | 51.2213 | 0.6524 | 3 | 2 | 30 | 66.4 |
CCC1CC=CC1C(C)S(N)(=O)=O | CCC1CC=CC1C(C)S(N)(=O)=O | true | CCC1CCCC1C(C)C(C)(C)C | C1=CCCC1 | 203.307 | 53.5972 | 1.2657 | 2 | 1 | 30 | 60.16 |
CN(NC1=C(N)C(Cl)=CO1)C(C)=O | CC(=O)N(C)Nc1occ(Cl)c1N | false | CC(C)C(C)CC1CCC(C)C1C | c1ccoc1 | 203.629 | 50.1971 | 1.3204 | 4 | 2 | 23 | 71.5 |
O=CCCCOCCC1=NSC=C1 | O=CCCCOCCc1ccsn1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 199.275 | 51.935 | 1.6813 | 4 | 0 | 26 | 39.19 |
CC1=CC(=NS1)C1NCCC11CN1 | Cc1cc(C2NCCC23CN3)ns1 | false | CC1CCC(C2CCCC23CC3)C1 | c1cc(C2NCCC23CN3)ns1 | 195.291 | 52.9454 | 0.82792 | 4 | 2 | 26 | 46.86 |
NC1CC2(CC1OC=C2)S(N)(=O)=O | NC1CC2(S(N)(=O)=O)C=COC1C2 | false | CC1CC2(C(C)(C)C)CCCC1C2 | C1=CC2CCC(C2)O1 | 204.251 | 47.0606 | -0.9527 | 4 | 2 | 25 | 95.41 |
CC1C=C(CC#C)N2SC(=O)N=C12 | C#CCC1=CC(C)c2nc(=O)sn21 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1nc2n(s1)C=CC2 | 192.243 | 52.512 | 1.2861 | 4 | 0 | 21 | 34.89 |
N=CN=C1CS(=O)(=O)C2=CC=NN12 | N=CN=C1CS(=O)(=O)c2ccnn21 | false | CCCC1CC(C)(C)C2CCCC12 | N=C1CS(=O)(=O)c2ccnn21 | 198.207 | 45.8965 | -0.47593 | 5 | 1 | 19 | 88.17 |
CNC(OCC(=C)S(N)(=O)=O)=NC | C=C(COC(=NC)NC)S(N)(=O)=O | false | CCC(CC)CCC(C)C(C)(C)C | 207.255 | 50.6179 | -0.9896 | 4 | 2 | 26 | 93.78 |
|
CCS(=O)(=O)N1C=C(NC1=O)C=O | CCS(=O)(=O)n1cc(C=O)[nH]c1=O | false | CCC1CC(C)C(C(C)(C)CC)C1 | O=c1[nH]cc[nH]1 | 204.207 | 45.299 | -0.8133 | 5 | 1 | 21 | 89 |
CN(O)C(=S)NNCC(=O)CC=C | C=CCC(=O)CNNC(=S)N(C)O | false | CCCC(C)CCCC(C)C(C)C | 203.267 | 53.1069 | -0.1683 | 4 | 3 | 26 | 64.6 |
|
CC=NN=C1SC2=C(S1)C1OC1C2 | CC=NN=c1sc2c(s1)C1OC1C2 | false | CCCCC1CC2CC3CC3C2C1 | N=c1sc2c(s1)C1OC1C2 | 212.299 | 53.243 | 1.712 | 5 | 0 | 21 | 37.25 |
CC1(CO)NS(=O)(=O)CC1(N)C#C | C#CC1(N)CS(=O)(=O)NC1(C)CO | false | CCC1(C)CC(C)(C)CC1(C)CC | O=S1(=O)CCCN1 | 204.251 | 48.1647 | -1.9989 | 4 | 3 | 25 | 92.42 |
CCCOS(=O)(=O)OC(C)C(C)C | CCCOS(=O)(=O)OC(C)C(C)C | true | CCCCC(C)(C)CC(C)C(C)C | 210.295 | 50.5478 | 1.7189 | 4 | 0 | 31 | 52.6 |
|
CC1=C2CCON2C(=S)NC(=C)O1 | C=C1NC(=S)N2OCCC2=C(C)O1 | false | CC1CC(C)C2CCCC2C(C)C1 | C=C1NC(=S)N2OCCC2=CO1 | 198.247 | 51.0667 | 1.2311 | 3 | 1 | 23 | 33.73 |
NS(=O)(=O)N(CC#C)C(=NO)C#N | C#CCN(C(C#N)=NO)S(N)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 202.195 | 43.4807 | -1.56362 | 5 | 2 | 19 | 119.78 |
|
CCNC1=C(C)C(Cl)=CC=C1NC | CCNc1c(NC)ccc(Cl)c1C | false | CCCC1C(CC)CCC(C)C1C | c1ccccc1 | 198.697 | 59.8994 | 3.12192 | 2 | 2 | 28 | 24.06 |
CC(C)N(CCN)N1CCNC1=S | CC(C)N(CCN)N1CCNC1=S | true | CCCC(C(C)C)C1CCCC1C | S=C1NCCN1 | 202.327 | 58.2031 | -0.2394 | 3 | 2 | 31 | 44.53 |
CC1ONC(=N)C2=C(SN=C12)C#N | CC1ONC(=N)c2c1nsc2C#N | false | CCC1CCC2C(C)CCC(C)C12 | N=C1NOCc2nscc21 | 194.219 | 46.2934 | 0.93595 | 5 | 2 | 19 | 81.79 |
O=C1SN=NN1C1=CC2NCC2C1 | O=c1snnn1C1=CC2NCC2C1 | false | CC1CCCC1C1CC2CCC2C1 | O=c1snnn1C1=CC2NCC2C1 | 196.235 | 48.3397 | -0.4676 | 6 | 1 | 21 | 59.81 |
S=C1NC=CCCC2(CN2)C=NN1 | S=C1NC=CCCC2(C=NN1)CN2 | false | CC1CCCCCC2(CCC1)CC2 | S=C1NC=CCCC2(C=NN1)CN2 | 196.279 | 56.4691 | 0.0858 | 3 | 3 | 25 | 58.36 |
CNC1CC(C=C)C1CS(O)(=O)=O | C=CC1CC(NC)C1CS(=O)(=O)O | false | CCC1CC(CC)C1CC(C)(C)C | C1CCC1 | 205.279 | 51.0573 | 0.2843 | 3 | 2 | 28 | 66.4 |
NC1=CS(=O)(=O)C(CCO1)=CC#N | N#CC=C1CCOC(N)=CS1(=O)=O | false | CCCC1CCCC(C)CC1(C)C | C=C1CCOC=CS1(=O)=O | 200.219 | 45.4552 | -0.01342 | 5 | 1 | 21 | 93.18 |
CN=C1NC(C#N)S(=O)(=O)C11CN1 | CN=C1NC(C#N)S(=O)(=O)C12CN2 | false | CCC1CC(CC)C2(CC2)C1(C)C | N=C1NCS(=O)(=O)C12CN2 | 200.223 | 45.5492 | -1.81812 | 5 | 2 | 21 | 104.26 |
CCC(=COC)N1NC(=O)C(=O)S1 | CCC(=COC)n1[nH]c(=O)c(=O)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | O=c1[nH][nH]sc1=O | 202.235 | 50.7727 | 0.4529 | 5 | 1 | 23 | 64.09 |
CC1C2CCC(N2)S(=O)(=O)C1(C)O | CC1C2CCC(N2)S(=O)(=O)C1(C)O | true | CC1C2CCC(C2)C(C)(C)C1(C)C | O=S1(=O)CCC2CCC1N2 | 205.279 | 48.6533 | -0.1625 | 4 | 2 | 28 | 66.4 |
CC1C=CC(C1C)C1=NSC(N)=N1 | CC1C=CC(c2nsc(N)n2)C1C | false | CC1CCC(C2CCC(C)C2C)C1 | C1=CC(c2ncsn2)CC1 | 195.291 | 54.5304 | 2.0459 | 4 | 1 | 26 | 51.8 |
CS(=O)(=O)C1CC(C1)NCCC#N | CS(=O)(=O)C1CC(NCCC#N)C1 | false | CCCCCC1CC(C(C)(C)C)C1 | C1CCC1 | 202.279 | 49.8865 | 0.06528 | 4 | 1 | 27 | 69.96 |
CN1N(CC(C)=C)CC(=C)NC1=S | C=C(C)CN1CC(=C)NC(=S)N1C | false | CC(C)CC1CC(C)CC(C)C1C | C=C1CNNC(=S)N1 | 197.307 | 59.0237 | 1.1131 | 2 | 1 | 28 | 18.51 |
ClC1=CN2OC3(CNC3)CN2C1=O | O=c1c(Cl)cn2n1CC1(CNC1)O2 | false | CC1CC2CC3(CCC3)CC2C1C | O=c1ccn2n1CC1(CNC1)O2 | 201.613 | 45.8827 | -0.9126 | 5 | 1 | 21 | 48.19 |
CC1(NCC(=C)NC1=O)S(C)(=O)=O | C=C1CNC(C)(S(C)(=O)=O)C(=O)N1 | false | CC1CCC(C)(C(C)(C)C)C(C)C1 | C=C1CNCC(=O)N1 | 204.251 | 48.5342 | -1.0197 | 4 | 2 | 25 | 75.27 |
C1C2CC1(OC1=NSC=N1)C1OC21 | c1nc(OC23CC(C2)C2OC23)ns1 | false | C1CCC(CC23CC(C2)C2CC23)C1 | c1nc(OC23CC(C2)C2OC23)ns1 | 196.231 | 44.653 | 0.8467 | 5 | 0 | 21 | 47.54 |
COC(C)=CS(=O)(=O)COC1CC1 | COC(C)=CS(=O)(=O)COC1CC1 | true | CCC(C)CC(C)(C)CCC1CC1 | C1CC1 | 206.263 | 48.6598 | 1.0454 | 4 | 0 | 27 | 52.6 |
NCC(=C)C(C=C)C(=O)NC(N)=S | C=CC(C(=C)CN)C(=O)NC(N)=S | false | CCC(C)C(CC)C(C)CC(C)C | 199.279 | 56.8095 | -0.3367 | 3 | 3 | 26 | 81.14 |
|
NC(=S)N1C2CC(=C)C(=C)C(=O)C12 | C=C1CC2C(C(=O)C1=C)N2C(N)=S | false | CC(C)C1C2CC(C)C(C)C(C)C21 | C=C1CC2NC2C(=O)C1=C | 194.259 | 54.1044 | 0.368 | 2 | 1 | 23 | 46.1 |
CC(CO)C1NS(=O)(=O)C=CC1C | CC1C=CS(=O)(=O)NC1C(C)CO | false | CCC(C)C1CC(C)(C)CCC1C | O=S1(=O)C=CCCN1 | 205.279 | 50.3973 | 0.0662 | 3 | 2 | 28 | 66.4 |
OC1CC1C1=NOC2=C1SC=C2Cl | OC1CC1c1noc2c(Cl)csc12 | false | CC1CCC2C1CCC2C1CC1C | c1cc2onc(C3CC3)c2s1 | 215.661 | 50.2608 | 2.3909 | 4 | 1 | 19 | 46.26 |
OC1C2CN(C2)C1S(=O)(=O)ON=C | C=NOS(=O)(=O)C1C(O)C2CN1C2 | false | CCCC(C)(C)C1C2CC(C2)C1C | C1CN2CC1C2 | 206.223 | 44.4116 | -1.4192 | 6 | 1 | 23 | 79.2 |
CC1=CC=CC(CC#CC=O)=C1Cl | Cc1cccc(CC#CC=O)c1Cl | false | CCCCCC1CCCC(C)C1C | c1ccccc1 | 192.645 | 53.733 | 2.39322 | 1 | 0 | 22 | 17.07 |
CS(=O)(=O)OCCC(C=O)=NN=C | C=NN=C(C=O)CCOS(C)(=O)=O | false | CCCC(CC)CCCC(C)(C)C | 206.223 | 48.4608 | -0.3918 | 6 | 0 | 23 | 85.16 |
|
CC(=O)C(C)=CCC1=COC(=O)S1 | CC(=O)C(C)=CCc1coc(=O)s1 | false | CC1CCC(CCC(C)C(C)C)C1 | O=c1occs1 | 198.243 | 50.997 | 1.7791 | 4 | 0 | 23 | 47.28 |
OC1CC2COS(=O)(=O)OC=CC12 | O=S1(=O)OC=CC2C(O)CC2CO1 | false | CC1CC2CCC(C)(C)CCCC12 | O=S1(=O)OC=CC2CCC2CO1 | 206.219 | 42.7006 | -0.2113 | 5 | 1 | 23 | 72.83 |
CC1ON=CS(=O)(=O)C11CCNC1 | CC1ON=CS(=O)(=O)C12CCNC2 | false | CC1CCCC(C)(C)C12CCCC2 | O=S1(=O)C=NOCC12CCNC2 | 204.251 | 48.1765 | -0.5047 | 5 | 1 | 25 | 67.76 |
NC1(COCC2CC12)C1=CN=NS1 | NC1(c2cnns2)COCC2CC21 | false | CC1(C2CCCC2)CCCC2CC21 | c1nnsc1C1COCC2CC21 | 197.263 | 48.1904 | 0.3584 | 5 | 1 | 24 | 61.03 |
CC=C1OCC(=C1N)S(=O)(=O)NO | CC=C1OCC(S(=O)(=O)NO)=C1N | false | CCC1CCC(C(C)(C)CC)C1C | C=C1C=CCO1 | 206.223 | 44.7644 | -0.6007 | 5 | 3 | 23 | 101.65 |
OC1=C2COC=CCON1C=C2Cl | Oc1c2c(Cl)cn1OCC=COC2 | false | CC1CC2CCCCCCC1C2C | C1=COCc2ccn(c2)OC1 | 201.609 | 46.4828 | 1.3196 | 4 | 1 | 21 | 43.62 |
NC1CC2=C(SC(=O)S2)C1C1CC1 | NC1Cc2sc(=O)sc2C1C1CC1 | false | CC1CC2CC(C)C(C3CC3)C2C1 | O=c1sc2c(s1)C(C1CC1)CC2 | 213.327 | 55.6104 | 1.5468 | 4 | 1 | 24 | 43.09 |
OC1=C(C=C)C(=NS1)C1=NNC=N1 | C=Cc1c(-c2nc[nH]n2)nsc1O | false | CCC1C(C)CCC1C1CCCC1 | c1nc(-c2ccsn2)n[nH]1 | 194.219 | 49.2465 | 1.2768 | 5 | 2 | 19 | 74.69 |
CN(CCOCC#C)NC(=S)NN | C#CCOCCN(C)NC(=S)NN | false | CCCCCCC(C)CC(C)CC | 202.283 | 55.3388 | -1.1792 | 4 | 3 | 27 | 62.55 |
|
CCC(=O)C1CON=C1S(N)(=O)=O | CCC(=O)C1CON=C1S(N)(=O)=O | true | CCC(C)C1CCCC1C(C)(C)C | C1=NOCC1 | 206.223 | 45.2822 | -0.7861 | 5 | 1 | 23 | 98.82 |
CC(N)C1=CC2CC1N(O)S2(=O)=O | CC(N)C1=CC2CC1N(O)S2(=O)=O | true | CC(C)C1CC2CC1C(C)C2(C)C | O=S1(=O)NC2C=CC1C2 | 204.251 | 46.4707 | -0.5645 | 4 | 2 | 25 | 83.63 |
CN1C=C(Cl)C2=NCC3CC(C3)N12 | CN1C=C(Cl)C2=NCC3CC(C3)N21 | false | CC1CC(C)C2C3CC(CCC12)C3 | C1=CC2=NCC3CC(C3)N2N1 | 197.669 | 52.352 | 1.4197 | 3 | 0 | 25 | 18.84 |
CC1N=CNC(=S)NC=CCC#C1 | CC1C#CCC=CNC(=S)NC=N1 | false | CC1CCCCCCC(C)CCC1 | S=C1NC=CCC#CCN=CN1 | 193.275 | 58.3564 | 0.7881 | 2 | 2 | 24 | 36.42 |
CN=C1SC(ON1C1CC1C)=NO | CN=c1sc(=NO)on1C1CC1C | false | CCC1CC(CC)C(C2CC2C)C1 | N=c1on(C2CC2)c(=N)s1 | 201.251 | 46.2295 | 0.5439 | 6 | 1 | 24 | 63.02 |
CC(=N)NC=C(NS(N)(=O)=O)C#C | C#CC(=CNC(C)=N)NS(N)(=O)=O | false | CCC(CCC(C)C)CC(C)(C)C | 202.239 | 49.6953 | -1.15913 | 3 | 4 | 23 | 108.07 |
|
NC(=N)C(OCC#C)S(=O)(=O)C#C | C#CCOC(C(=N)N)S(=O)(=O)C#C | false | CCCCC(C(C)C)C(C)(C)CC | 200.219 | 48.2399 | -1.09623 | 4 | 2 | 21 | 93.24 |
|
CC1=CC2(C)C(N2C1=O)S(O)(=O)=O | CC1=CC2(C)C(S(=O)(=O)O)N2C1=O | false | CC1CC2(C)C(C1C)C2C(C)(C)C | O=C1C=CC2CN12 | 203.219 | 44.3446 | -0.2389 | 3 | 1 | 22 | 74.45 |
CC(=CCC1CO1)C1=NC(=N)NS1 | CC(=CCC1CO1)c1nc(=N)[nH]s1 | false | CC1CCC(C(C)CCC2CC2)C1 | N=c1nc(C=CCC2CO2)s[nH]1 | 197.263 | 50.3274 | 1.14287 | 4 | 2 | 24 | 65.06 |
O=C1COC(C#N)C2=C(C1)SN=N2 | N#CC1OCC(=O)Cc2snnc21 | false | CCC1CCC(C)CC2CCCC12 | O=C1COCc2nnsc2C1 | 195.203 | 42.926 | 0.24458 | 6 | 0 | 18 | 75.87 |
CS(=O)(=O)N1CC2C3C1C(=C)CN23 | C=C1CN2C3CN(S(C)(=O)=O)C1C32 | false | CC1CC2C3CC(C(C)(C)C)C1C23 | C=C1CN2C3CNC1C32 | 200.263 | 48.7598 | -0.7472 | 3 | 0 | 25 | 40.39 |
CCNC(C#C)S(=O)(=O)N(C)C=C | C#CC(NCC)S(=O)(=O)N(C)C=C | false | CCCC(CC)C(C)(C)C(C)CC | 202.279 | 53.1775 | -0.0397 | 3 | 1 | 27 | 49.41 |
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