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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(C)=CC1=C2CCNC2=CS1 | COC(C)=Cc1scc2c1CCN2 | false | CCC(C)CC1CCC2CCCC21 | c1scc2c1CCN2 | 195.287 | 57.1727 | 2.7233 | 3 | 1 | 26 | 21.26 |
CCC1=C(CN(O)C=NO)N=CS1 | CCc1scnc1CN(O)C=NO | false | CCCC(C)CC1CCCC1CC | c1cscn1 | 201.251 | 49.1 | 1.3142 | 5 | 2 | 24 | 68.95 |
CC1OCCCC2=C(O)C(O)=C1S2 | CC1OCCCc2sc1c(O)c2O | false | CC1CCCCC2CC1C(C)C2C | c1cc2sc1CCCOC2 | 200.259 | 50.3366 | 2.1831 | 4 | 2 | 25 | 49.69 |
CN(C(C=C(C)C=C)C#C)C(N)=S | C#CC(C=C(C)C=C)N(C)C(N)=S | false | CCC(C)CC(CC)C(C)C(C)C | 194.303 | 61.1234 | 1.2959 | 1 | 1 | 27 | 29.26 |
|
CCC(CC)CC1=CC(SN1)=NN | CCC(CC)Cc1cc(=NN)s[nH]1 | false | CCC(CC)CC1CCC(CC)C1 | N=c1cc[nH]s1 | 199.323 | 56.1961 | 1.8293 | 3 | 2 | 30 | 54.17 |
CCC1OC(=C)CC2NS(=O)(=O)C12 | C=C1CC2NS(=O)(=O)C2C(CC)O1 | false | CCC1CC(C)CC2CC(C)(C)C12 | C=C1CC2NS(=O)(=O)C2CO1 | 203.263 | 48.5525 | 0.3692 | 3 | 1 | 26 | 55.4 |
NN1C23CC2(OCC3)C(=C)S1(=O)=O | C=C1C23CC2(CCO3)N(N)S1(=O)=O | false | CC1C(C)(C)C(C)C23CCCC12C3 | C=C1C23CC2(CCO3)NS1(=O)=O | 202.235 | 44.7342 | -0.6792 | 4 | 1 | 23 | 72.63 |
NC(=S)N1N=CC2(CN3CC3)CC12 | NC(=S)N1N=CC2(CN3CC3)CC12 | true | CC(C)C1CCC2(CC3CC3)CC12 | C1=NNC2CC12CN1CC1 | 196.279 | 54.3944 | -0.3943 | 3 | 1 | 25 | 44.63 |
CC#CS(=O)(=O)C1=CC(=C)CCC1 | C=C1C=C(S(=O)(=O)C#CC)CCC1 | false | CCCC(C)(C)C1CCCC(C)C1 | C=C1C=CCCC1 | 196.271 | 53.4438 | 2.006 | 2 | 0 | 25 | 34.14 |
CC(=C)CCONS(=O)(=O)N1CC1 | C=C(C)CCONS(=O)(=O)N1CC1 | false | CC(C)CCCCC(C)(C)C1CC1 | C1CN1 | 206.267 | 49.0115 | 0.0342 | 3 | 1 | 27 | 58.41 |
CC1NN2N=CSC2=NC2(C)CC12 | CC1NN2N=CSC2=NC2(C)CC12 | true | CC1CC2CCCC2CC2(C)CC12 | C1=NN2NCC3CC3N=C2S1 | 196.279 | 54.4667 | 1.0198 | 5 | 1 | 25 | 39.99 |
CC1NC2C(O)S(=O)(=O)OC2C1C | CC1NC2C(OS(=O)(=O)C2O)C1C | false | CC1CC2C(CC(C)(C)C2C)C1C | O=S1(=O)CC2NCCC2O1 | 207.251 | 45.3493 | -0.9702 | 5 | 2 | 26 | 75.63 |
CC#CC12C=CCN1S(=O)(=O)C2N | CC#CC12C=CCN1S(=O)(=O)C2N | true | CCCC12CCCC1C(C)(C)C2C | O=S1(=O)CC2C=CCN21 | 198.247 | 48.9222 | -0.7515 | 3 | 1 | 23 | 63.4 |
CCCCCC(=CCN)S(O)(=O)=O | CCCCCC(=CCN)S(=O)(=O)O | false | CCCCCC(CCC)C(C)(C)C | 207.295 | 52.828 | 1.2971 | 3 | 2 | 30 | 80.39 |
|
ClC1=CNC2=C1C1CNC(=N)C1=C2 | N=C1NCC2C1=Cc1[nH]cc(Cl)c12 | false | CC1CCC2C1CC1CCC(C)C12 | N=C1NCC2C1=Cc1[nH]ccc12 | 193.637 | 52.2501 | 1.72917 | 1 | 3 | 21 | 51.67 |
O=C1C2CC1S(=O)(=O)CCS2(=O)=O | O=C1C2CC1S(=O)(=O)CCS2(=O)=O | true | CC1C2CC1C(C)(C)CCC2(C)C | O=C1C2CC1S(=O)(=O)CCS2(=O)=O | 224.259 | 44.7736 | -1.4604 | 5 | 0 | 21 | 85.35 |
ON=C1C=CC(Cl)=C(N=N1)C1CN1 | ON=c1ccc(Cl)c(C2CN2)nn1 | false | CCC1CCC(C)C(C2CC2)CC1 | N=c1cccc(C2CN2)nn1 | 198.613 | 45.1352 | 0.0642 | 5 | 2 | 20 | 80.31 |
C#CCCCC1=CC2=C(C1)C=CS2 | C#CCCCC1=Cc2sccc2C1 | false | CCCCCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 188.295 | 58.684 | 3.4911 | 1 | 0 | 25 | 0 |
COC1C=CCOS(=O)(=O)CC1O | COC1C=CCOS(=O)(=O)CC1O | true | CCC1CCCCC(C)(C)CC1C | O=S1(=O)CCCC=CCO1 | 208.235 | 45.6826 | -0.7215 | 5 | 1 | 25 | 72.83 |
NCC(O)C1=C(CN)C(Cl)=CN1O | NCc1c(Cl)cn(O)c1C(O)CN | false | CCC(C)C1C(C)CC(C)C1CC | c1cc[nH]c1 | 205.645 | 48.5321 | -0.1704 | 5 | 4 | 25 | 97.43 |
CNN=C(C)N(C)C1=CSC(O)=C1 | CNN=C(C)N(C)c1csc(O)c1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1ccsc1 | 199.279 | 56.5555 | 1.4427 | 4 | 2 | 26 | 47.86 |
CCC1(COC)CN1C1=CC=NS1 | CCC1(COC)CN1c1ccns1 | false | CCCC1(CC)CC1C1CCCC1 | c1cc(N2CC2)sn1 | 198.291 | 54.358 | 1.7583 | 4 | 0 | 27 | 25.13 |
CC(=NN)C12CCCC1NC(=S)N2 | CC(=NN)C12CCCC1NC(=S)N2 | true | CCC(C)C12CCCC1CC(C)C2 | S=C1NC2CCCC2N1 | 198.295 | 56.5358 | 0.09 | 3 | 3 | 27 | 62.44 |
NC1C2CCC1N1C2C2=NSC=C12 | NC1C2CCC1N1c3csnc3C21 | false | CC1C2CCC1C1C3CCCC3C21 | c1snc2c1N1C3CCC(C3)C21 | 193.275 | 51.8214 | 1.1237 | 4 | 1 | 24 | 42.15 |
CCN1C(=O)SN2CC(N)CN=C12 | CCN1C(=O)SN2CC(N)CN=C21 | false | CCC1C(C)CC2CC(C)CCC21 | O=C1NC2=NCCCN2S1 | 200.267 | 52.3504 | 0.089 | 5 | 1 | 25 | 61.93 |
CN=C1OC(C)(ON1C)S(C)(=O)=O | CN=C1OC(C)(S(C)(=O)=O)ON1C | false | CCC1CC(C)(C(C)(C)C)CC1C | N=C1NOCO1 | 208.239 | 46.5408 | -0.4159 | 5 | 0 | 25 | 68.2 |
CC1=C(CO)C2C(C1)NCS2(=O)=O | CC1=C(CO)C2C(C1)NCS2(=O)=O | true | CCC1C(C)CC2CCC(C)(C)C21 | O=S1(=O)CNC2CC=CC21 | 203.263 | 48.9013 | -0.5884 | 4 | 2 | 26 | 66.4 |
OC12CC1NCS(=O)(=O)C1CN1C2 | O=S1(=O)CNC2CC2(O)CN2CC21 | false | CC1(C)CCC2CC2(C)CC2CC21 | O=S1(=O)CNC2CC2CN2CC21 | 204.251 | 45.6383 | -1.893 | 5 | 2 | 25 | 69.41 |
CN1C(=O)N2SC=NC2=C1CCN | Cn1c(CCN)c2ncsn2c1=O | false | CCCC1C(C)C(C)C2CCCC12 | O=c1[nH]cc2ncsn12 | 198.251 | 51.0684 | -0.4043 | 6 | 1 | 23 | 65.32 |
CN1CC2=C(CC1=O)C(Cl)=CN2N | CN1Cc2c(c(Cl)cn2N)CC1=O | false | CC1CC2C(C)CC(C)C2CC1C | O=C1Cc2cc[nH]c2CN1 | 199.641 | 49.7704 | 0.3698 | 3 | 1 | 23 | 51.26 |
CCS(=O)(=O)N(CC(C)C)C=NO | CCS(=O)(=O)N(C=NO)CC(C)C | false | CCCC(CC(C)C)C(C)(C)CC | 208.283 | 51.2833 | 0.7116 | 4 | 1 | 29 | 69.97 |
|
CCC1CC(=C)C2=CC=CC(Cl)=C12 | C=C1CC(CC)c2c(Cl)cccc21 | false | CCC1CC(C)C2CCCC(C)C12 | C=C1CCc2ccccc21 | 192.689 | 58.135 | 4.2505 | 0 | 0 | 26 | 0 |
CON1C(C=O)=CC2=C1SC=C2C | COn1c(C=O)cc2c(C)csc21 | false | CCC1CC2C(C)CCC2C1CC | c1cc2ccsc2[nH]1 | 195.243 | 52.4435 | 1.88212 | 4 | 0 | 22 | 31.23 |
CN1C(=O)C2C1(CN)CNS2(=O)=O | CN1C(=O)C2C1(CN)CNS2(=O)=O | true | CCC12CCC(C)(C)C1C(C)C2C | O=C1NC2CNS(=O)(=O)C12 | 205.239 | 45.2659 | -2.5425 | 4 | 2 | 24 | 92.5 |
NCC1=CC=C(Cl)C2=C1OCC2=C | C=C1COc2c(CN)ccc(Cl)c21 | false | CCC1CCC(C)C2C(C)CCC12 | C=C1COc2ccccc21 | 195.649 | 53.8724 | 2.2043 | 2 | 1 | 23 | 35.25 |
OC1CC2(C=C1)C1NS(=O)(=O)OC21 | O=S1(=O)NC2C(O1)C21C=CC(O)C1 | false | CC1CCC2(C1)C1CC(C)(C)CC12 | O=S1(=O)NC2C(O1)C21C=CCC1 | 203.219 | 42.9133 | -1.091 | 4 | 2 | 22 | 75.63 |
CS(=O)(=O)C=COC(=C)C(=C)C#N | C=C(C#N)C(=C)OC=CS(C)(=O)=O | false | CCC(C)C(C)CCCC(C)(C)C | 199.231 | 48.9618 | 1.11228 | 4 | 0 | 22 | 67.16 |
|
CCC(=C)C1=C2NC(N)=NC2=CS1 | C=C(CC)c1scc2nc(N)[nH]c12 | false | CCC(C)C1CCC2CC(C)CC21 | c1nc2cscc2[nH]1 | 193.275 | 57.7081 | 2.6298 | 3 | 2 | 24 | 54.7 |
CNC(C=CC1CN1)S(=O)(=O)OC | CNC(C=CC1CN1)S(=O)(=O)OC | true | CCC(CCC1CC1)C(C)(C)CC | C1CN1 | 206.267 | 49.7072 | -0.9639 | 5 | 2 | 27 | 77.34 |
CNC(=S)NC(=O)C1=CCN=C1N | CNC(=S)NC(=O)C1=CCN=C1N | true | CCC(C)CC(C)C1CCCC1C | C1=CCN=C1 | 198.251 | 54.3728 | -1.0959 | 4 | 3 | 23 | 79.51 |
CC1COS(=O)(=O)C1(O)CC1CC1 | CC1COS(=O)(=O)C1(O)CC1CC1 | true | CC1CCC(C)(C)C1(C)CC1CC1 | O=S1(=O)OCCC1CC1CC1 | 206.263 | 46.3266 | 0.4712 | 4 | 1 | 27 | 63.6 |
O=S1(=O)NN=COC2=COC=C2N1 | O=S1(=O)NN=COc2cocc2N1 | false | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)NN=COc2cocc2N1 | 203.179 | 43.5062 | -0.1384 | 5 | 2 | 18 | 92.93 |
CC1NC2C(=O)C1C(C#N)S2(=O)=O | CC1NC2C(=O)C1C(C#N)S2(=O)=O | true | CCC1C2C(C)CC(C2C)C1(C)C | O=C1C2CNC1S(=O)(=O)C2 | 200.219 | 43.2035 | -1.18992 | 5 | 1 | 21 | 87.03 |
NC(=S)NN=C(CCOC=C)C=C | C=COCCC(C=C)=NNC(N)=S | false | CCCCCC(CC)CCC(C)C | 199.279 | 58.3191 | 0.9118 | 3 | 2 | 26 | 59.64 |
|
CC(C)(C)N1SN=C(C(O)=O)C1=N | CC(C)(C)n1snc(C(=O)O)c1=N | false | CC(C)C1CCC(C(C)(C)C)C1C | N=c1cns[nH]1 | 201.251 | 47.914 | 0.87727 | 5 | 2 | 24 | 78.97 |
C(CC1=CCCCO1)C1=NSC=N1 | C1=C(CCc2ncsn2)OCCC1 | false | C1CCC(CCC2CCCC2)CC1 | C1=C(CCc2ncsn2)OCCC1 | 196.275 | 51.499 | 2.165 | 4 | 0 | 25 | 35.01 |
CC1=CC(CS(C)(=O)=O)=CC1(C)O | CC1=CC(CS(C)(=O)=O)=CC1(C)O | true | CC1CC(CC(C)(C)C)CC1(C)C | C1=CCC=C1 | 202.275 | 52.1746 | 0.6683 | 3 | 1 | 27 | 54.37 |
CN=C1N=CNS(=O)(=O)C(N)C1C | CN=C1N=CNS(=O)(=O)C(N)C1C | true | CCC1CCCC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)NC=N1 | 204.255 | 51.0459 | -1.1031 | 4 | 2 | 25 | 96.91 |
CCOCC1NS(=O)(=O)C=C1OC | CCOCC1NS(=O)(=O)C=C1OC | true | CCCCC1CC(C)(C)CC1CC | O=S1(=O)C=CCN1 | 207.251 | 47.4285 | -0.1877 | 4 | 1 | 26 | 64.63 |
CNC1C2CC(CS(=O)(=O)C12)C#N | CNC1C2CC(C#N)CS(=O)(=O)C21 | false | CCC1CC2C(CC)C2C(C)(C)C1 | O=S1(=O)CCCC2CC21 | 200.263 | 47.6325 | -0.46892 | 4 | 1 | 25 | 69.96 |
CCOCC1=C(O)SC=C1C(C)C | CCOCc1c(C(C)C)csc1O | false | CCCCC1C(C)CCC1C(C)C | c1ccsc1 | 200.303 | 55.4028 | 3.1136 | 3 | 1 | 29 | 29.46 |
C=CCCC=CC(=O)C1=NC=NS1 | C=CCCC=CC(=O)c1ncns1 | false | CCCCCCC(C)C1CCCC1 | c1ncsn1 | 194.259 | 52.8105 | 2.2432 | 4 | 0 | 23 | 42.85 |
C=CC1(COC1)N1NC(=O)SC1=N | C=CC1(n2[nH]c(=O)sc2=N)COC1 | false | CCC1(C2CC(C)CC2C)CCC1 | N=c1sc(=O)[nH]n1C1COC1 | 199.235 | 47.7744 | -0.37113 | 5 | 2 | 22 | 70.87 |
O=CC12CONS(=O)(=O)N1C2C#C | C#CC1N2C1(C=O)CONS2(=O)=O | false | CCC1C2C(C)(C)CCCC12CC | O=S1(=O)NOCC2CN21 | 202.191 | 41.2625 | -1.9789 | 4 | 1 | 19 | 75.48 |
CC1C2CC1C13CN(C)C(=S)N1C23 | CC1C2CC1C13CN(C)C(=S)N1C23 | true | CC1CC23C4CC(C4C)C2C3C1C | S=C1NCC23C4CC(C4)C2N13 | 194.303 | 54.347 | 0.9255 | 1 | 0 | 27 | 6.25 |
CN1C=NNC(C)(C)C1S(C)(=O)=O | CN1C=NNC(C)(C)C1S(C)(=O)=O | true | CC1CCCC(C)(C)C1C(C)(C)C | C1=NNCCN1 | 205.283 | 52.1015 | -0.386 | 5 | 1 | 28 | 61.77 |
CCC(C)C(C)NN=C1ON=NS1 | CCC(C)C(C)NN=c1onns1 | false | CCC(C)C(C)CCC1CCCC1 | N=c1onns1 | 202.283 | 49.7907 | 0.971 | 6 | 1 | 27 | 63.31 |
CC12C(CC=O)C1N=C(N)S2(=O)=O | CC12C(CC=O)C1N=C(N)S2(=O)=O | true | CCCC1C2CC(C)C(C)(C)C12C | O=S1(=O)C=NC2CC21 | 202.235 | 46.9062 | -0.9244 | 5 | 1 | 23 | 89.59 |
ClC1=C(SC=C1C1(CC1)C=C)C#N | C=CC1(c2csc(C#N)c2Cl)CC1 | false | CCC1CCC(C2(CC)CC2)C1C | c1cc(C2CC2)cs1 | 209.701 | 55.153 | 3.49078 | 2 | 0 | 21 | 23.79 |
NC(=S)NC1C2CC3C(OC2)C13N | NC(=S)NC1C2COC3C(C2)C13N | false | CC(C)CC1C2CCC3C(C2)C13C | C1OC2C3CC1CC32 | 199.279 | 51.9645 | -1.0658 | 3 | 3 | 26 | 73.3 |
OC1C2C3C2C2CC1C3CS2(=O)=O | O=S1(=O)CC2C3CC1C1C(C3O)C21 | false | CC1C2CC3C4C1C4C2CC3(C)C | O=S1(=O)CC2C3CC4C2C4C1C3 | 200.259 | 45.6486 | -0.3438 | 3 | 1 | 25 | 54.37 |
O=C(C=CNC1=CNSC1=O)C#C | C#CC(=O)C=CNc1c[nH]sc1=O | false | CCC(C)CCCC1CCCC1C | O=c1cc[nH]s1 | 194.215 | 51.5424 | 0.5643 | 4 | 2 | 19 | 61.96 |
CC=C(C)C#CC1=NN=C(CN)S1 | CC=C(C)C#Cc1nnc(CN)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1nncs1 | 193.275 | 54.1094 | 1.3145 | 4 | 1 | 24 | 51.8 |
O=CCC1=CC2=C(OC=CCO2)S1 | O=CCc1cc2c(s1)OC=CCO2 | false | CCCC1CC2CCCCCC2C1 | C1=COc2sccc2OC1 | 196.227 | 49.35 | 1.7744 | 4 | 0 | 21 | 35.53 |
N#CC1=NN=C(S1)C1OCC=CO1 | N#Cc1nnc(C2OC=CCO2)s1 | false | CCC1CCC(C2CCCCC2)C1 | C1=COC(c2nncs2)OC1 | 195.203 | 43.542 | 0.96888 | 6 | 0 | 18 | 68.03 |
CC1(N)CC(O)(C#C)C2=C1N=NS2 | C#CC1(O)CC(C)(N)c2nnsc21 | false | CCC1(C)CC(C)(C)C2CCCC21 | C1Cc2nnsc2C1 | 195.247 | 48.7952 | -0.0635 | 5 | 2 | 22 | 72.03 |
CCOC1=C(O)SC(=N1)C1CCC1 | CCOc1nc(C2CCC2)sc1O | false | CCCC1CC(C2CCC2)CC1C | c1csc(C2CCC2)n1 | 199.275 | 51.5398 | 2.5149 | 4 | 1 | 26 | 42.35 |
CC1(C#C)N2SC=NC2=NOC1=O | C#CC1(C)C(=O)ON=C2N=CSN21 | false | CCC1(C)C(C)CCC2CCCC21 | O=C1CN2SC=NC2=NO1 | 195.203 | 48.687 | 0.1982 | 6 | 0 | 18 | 54.26 |
CCC1=C(ONC(N)=O)C(C)=CS1 | CCc1scc(C)c1ONC(N)=O | false | CCC1CCC(C)C1CCC(C)C | c1ccsc1 | 200.263 | 51.7811 | 1.58102 | 3 | 2 | 25 | 64.35 |
OC12CC(C1)NS(=O)(=O)C(=C2)C#C | C#CC1=CC2(O)CC(C2)NS1(=O)=O | false | CCC1CC2(C)CC(C2)CC1(C)C | O=S1(=O)C=CC2CC(C2)N1 | 199.231 | 46.9433 | -0.67 | 3 | 2 | 22 | 66.4 |
CCOC(C=C)C1=C(O)N=C(C)S1 | C=CC(OCC)c1sc(C)nc1O | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 199.275 | 53.0798 | 2.42072 | 4 | 1 | 26 | 42.35 |
OCCC1=NC(=CS1)C#CCC=O | O=CCC#Cc1csc(CCO)n1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 195.243 | 50.4628 | 0.6184 | 4 | 1 | 22 | 50.19 |
COC=C1NC(=S)NC2=NC=NC12 | COC=C1NC(=S)NC2=NC=NC12 | true | CCCC1CC(C)CC2CCCC12 | C=C1NC(=S)NC2=NC=NC12 | 196.235 | 53.6764 | -0.2391 | 4 | 2 | 21 | 58.01 |
C=CC(=C)N(C=N)C1CCS1(=O)=O | C=CC(=C)N(C=N)C1CCS1(=O)=O | true | CCC(C)C(CC)C1CCC1(C)C | O=S1(=O)CCC1 | 200.263 | 52.1515 | 0.73977 | 3 | 1 | 25 | 61.23 |
O=S1(=O)CC2CCN(C3CCC3)C12 | O=S1(=O)CC2CCN(C3CCC3)C21 | false | CC1(C)CC2CCC(C3CCC3)C21 | O=S1(=O)CC2CCN(C3CCC3)C21 | 201.291 | 50.0268 | 0.6153 | 3 | 0 | 28 | 37.38 |
OCC1=NSC2=C1SN(C=C)C2=O | C=Cn1sc2c(CO)nsc2c1=O | false | CCC1CC2C(CC)CCC2C1C | O=c1[nH]sc2cnsc12 | 214.271 | 54.0668 | 1.1123 | 6 | 1 | 19 | 55.12 |
CC1(C)NC(=S)N(CCO)C1(C)C | CC1(C)NC(=S)N(CCO)C1(C)C | true | CCCC1C(C)CC(C)(C)C1(C)C | S=C1NCCN1 | 202.323 | 57.6835 | 0.726 | 2 | 2 | 31 | 35.5 |
CC(O)C(C)=C1OS(=O)(=O)CC1O | CC(=C1OS(=O)(=O)CC1O)C(C)O | false | CC(C)C(C)C1CC(C)(C)CC1C | C=C1CCS(=O)(=O)O1 | 208.235 | 45.2594 | -0.6379 | 5 | 2 | 25 | 83.83 |
CC1=NNC2(CCC2)S(=O)(=O)N1N | CC1=NNC2(CCC2)S(=O)(=O)N1N | true | CC1CCC2(CCC2)C(C)(C)C1C | O=S1(=O)NC=NNC12CCC2 | 204.255 | 47.7729 | -0.6913 | 5 | 2 | 25 | 87.79 |
CCCC(=O)C1=NC(CO)=C(O)S1 | CCCC(=O)c1nc(CO)c(O)s1 | false | CCCC(C)C1CC(C)C(CC)C1 | c1cscn1 | 201.247 | 48.9401 | 1.3238 | 5 | 2 | 24 | 70.42 |
CC(=C)CON1C(=C)OCS1(=O)=O | C=C(C)CON1C(=C)OCS1(=O)=O | false | CC(C)CCC1C(C)CCC1(C)C | C=C1NS(=O)(=O)CO1 | 205.235 | 46.6168 | 0.5848 | 4 | 0 | 24 | 55.84 |
COC=C1N(O)C(=S)N2CC12C#C | C#CC12CN1C(=S)N(O)C2=COC | false | CCCC1C(C)C(C)C2CC12CC | C=C1NC(=S)N2CC12 | 196.231 | 49.5855 | 0.1515 | 3 | 1 | 21 | 35.71 |
CC1N(CC1=O)N1C=C(C)SC1=O | Cc1cn(N2CC(=O)C2C)c(=O)s1 | false | CC1CC(C)C(C2CC(C)C2C)C1 | O=C1CN(n2ccsc2=O)C1 | 198.247 | 50.869 | 0.12742 | 5 | 0 | 23 | 42.31 |
OC(=O)CC1CC2=C(C1)SC(=O)N2 | O=C(O)CC1Cc2[nH]c(=O)sc2C1 | false | CC(C)CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)CCC2 | 199.231 | 48.0905 | 0.6259 | 3 | 2 | 22 | 70.16 |
OC12CS(=O)(=O)C1NC1CC1CC2 | O=S1(=O)CC2(O)CCC3CC3NC21 | false | CC1(C)CC2(C)CCC3CC3CC12 | O=S1(=O)CC2CCC3CC3NC21 | 203.263 | 46.7893 | -0.7561 | 4 | 2 | 26 | 66.4 |
CC1(C)OC(C1C=C)C1=NSN=C1 | C=CC1C(c2cnsn2)OC1(C)C | false | CCC1C(C2CCCC2)CC1(C)C | c1nsnc1C1CCO1 | 196.275 | 51.501 | 2.1902 | 4 | 0 | 25 | 35.01 |
O=S1(=O)OCC11COC2(CCC2)O1 | O=S1(=O)OCC12COC1(CCC1)O2 | false | CC1(C)CCC12CCC1(CCC1)C2 | O=S1(=O)OCC12COC1(CCC1)O2 | 206.219 | 41.2218 | -0.0303 | 5 | 0 | 23 | 61.83 |
CCN1C(SC(O)=C1CN)=NN=C | C=NN=c1sc(O)c(CN)n1CC | false | CCCC1CC(C)C(CC)C1CC | N=c1[nH]ccs1 | 200.267 | 52.6512 | 0.2501 | 6 | 2 | 25 | 75.9 |
OC1=C(SC(N1)=NC=N)C=CC#N | N#CC=Cc1sc(=NC=N)[nH]c1O | false | CCCCC1CC(CCC)CC1C | N=c1[nH]ccs1 | 194.219 | 49.3282 | 0.82635 | 4 | 3 | 19 | 96.02 |
CCC1CC(=N)N(C=C1)S(C)(=O)=O | CCC1C=CN(S(C)(=O)=O)C(=N)C1 | false | CCC1CCC(C(C)(C)C)C(C)C1 | N=C1CCC=CN1 | 202.279 | 51.9475 | 1.16887 | 3 | 1 | 27 | 61.23 |
CCC1=C(C(=C)C=C)C(O)=C(C)S1 | C=CC(=C)c1c(CC)sc(C)c1O | false | CCC(C)C1C(CC)CC(C)C1C | c1ccsc1 | 194.299 | 59.3298 | 3.52372 | 2 | 1 | 27 | 20.23 |
NC1CCC2(O)C(NNC(N)=S)C12 | NC(=S)NNC1C2C(N)CCC12O | false | CC(C)CCC1C2C(C)CCC12C | C1CC2CC2C1 | 202.283 | 52.494 | -1.8252 | 4 | 5 | 27 | 96.33 |
NC(=S)N1C=NC2=C(Cl)C=CN=C12 | NC(=S)n1cnc2c(Cl)ccnc21 | false | CC(C)C1CCC2C(C)CCCC12 | c1cnc2[nH]cnc2c1 | 212.665 | 54.7214 | 1.1764 | 4 | 1 | 18 | 56.73 |
CC(=O)S(=O)(=O)C=NN1C=CC=N1 | CC(=O)S(=O)(=O)C=Nn1cccn1 | false | CC(C)C(C)(C)CCC1CCCC1 | c1cn[nH]c1 | 201.207 | 45.7178 | -0.3642 | 6 | 0 | 20 | 81.39 |
CC1(OCS1(=O)=O)C(=N)NC(N)=O | CC1(C(=N)NC(N)=O)OCS1(=O)=O | false | CC(C)CC(C)C1(C)CCC1(C)C | O=S1(=O)COC1 | 207.211 | 43.7226 | -1.24933 | 5 | 3 | 22 | 122.34 |
CC(=O)C(O)CN1C=C(C)SC1=O | CC(=O)C(O)Cn1cc(C)sc1=O | false | CC1CC(C)C(CC(C)C(C)C)C1 | O=c1[nH]ccs1 | 201.247 | 50.0038 | 0.16812 | 5 | 1 | 24 | 59.3 |
CCC1=C(C(=O)COC)C(Cl)=CO1 | CCc1occ(Cl)c1C(=O)COC | false | CCCC(C)C1C(C)CCC1CC | c1ccoc1 | 202.637 | 49.3025 | 2.3245 | 3 | 0 | 24 | 39.44 |
NC(=O)C=C(CO)CC1=CSN=N1 | NC(=O)C=C(CO)Cc1csnn1 | false | CCC(CC(C)C)CC1CCCC1 | c1csnn1 | 199.235 | 47.9762 | -0.5154 | 5 | 2 | 22 | 89.1 |
NC(=N)C12NS(=O)(=O)C3CNC1C23 | N=C(N)C12NS(=O)(=O)C3CNC1C32 | false | CC(C)C12CC(C)(C)C3CCC1C32 | O=S1(=O)NC2C3NCC1C32 | 202.239 | 45.7693 | -2.43563 | 4 | 4 | 23 | 108.07 |
OC1CON=CN=CNS(=O)(=O)C1 | O=S1(=O)CC(O)CON=CN=CN1 | false | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)CCCON=CN=CN1 | 207.211 | 45.8653 | -1.7315 | 6 | 2 | 22 | 100.35 |
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