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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC(C)=C1COC2=CSN=C12 | CCOC(C)=C1COc2csnc21 | false | CCCC(C)C1CCC2CCCC21 | C=C1COc2csnc21 | 197.259 | 51.829 | 2.303 | 4 | 0 | 24 | 31.35 |
CNC1=C(SC=C1CCO)C(N)=N | CNc1c(CCO)csc1C(=N)N | false | CCCC1CCC(C(C)C)C1CC | c1ccsc1 | 199.279 | 55.6716 | 0.60867 | 4 | 4 | 26 | 82.13 |
CC(CC1=C(O)C=CS1)=CC(N)=N | CC(=CC(=N)N)Cc1sccc1O | false | CC(C)CC(C)CC1CCCC1C | c1ccsc1 | 196.275 | 55.3589 | 1.87847 | 3 | 3 | 25 | 70.1 |
C=COC1CCNC(=O)CS1(=O)=O | C=COC1CCNC(=O)CS1(=O)=O | true | CCCC1CCCC(C)CC1(C)C | O=C1CS(=O)(=O)CCCN1 | 205.235 | 46.4835 | -0.5927 | 4 | 1 | 24 | 72.47 |
O=S1(=O)C=CC2(CNC2)OC2CC12 | O=S1(=O)C=CC2(CNC2)OC2CC21 | false | CC1(C)CCC2(CCC2)CC2CC21 | O=S1(=O)C=CC2(CNC2)OC2CC21 | 201.247 | 46.9385 | -0.572 | 4 | 1 | 24 | 55.4 |
CN1C(=S)NCC=C1C=CCCN | CN1C(=S)NCC=C1C=CCCN | true | CCCCCC1CCCC(C)C1C | S=C1NC=CCN1 | 197.307 | 59.2581 | 0.5952 | 2 | 2 | 28 | 41.29 |
CC1=C(C)NC(=S)NNC(C1)C#C | C#CC1CC(C)=C(C)NC(=S)NN1 | false | CCC1CCC(C)CC(C)C(C)C1 | S=C1NC=CCCNN1 | 195.291 | 57.6171 | 0.6545 | 2 | 3 | 26 | 36.09 |
C=CNC(=S)NC(CC#C)=CC#N | C#CCC(=CC#N)NC(=S)NC=C | false | CCCC(C)CC(CCC)CCC | 191.259 | 56.2124 | 1.02478 | 2 | 2 | 22 | 47.85 |
|
CC12CCC3C(NC13)C2S(C)(=O)=O | CC12CCC3C(NC31)C2S(C)(=O)=O | false | CC(C)(C)C1C2CC3C2CCC31C | C1CC2C3CC1C2N3 | 201.291 | 50.1745 | 0.1699 | 3 | 1 | 28 | 46.17 |
CC1CN2C3C1C2(C)C1=C3C=NS1 | CC1CN2C3c4cnsc4C2(C)C13 | false | CC1CC2C3C4CCCC4C2(C)C13 | c1nsc2c1C1C3CCN1C23 | 192.287 | 51.567 | 1.9945 | 3 | 0 | 25 | 16.13 |
CN(C)C(=O)OC1=C(O)C(Cl)=CN1 | CN(C)C(=O)Oc1[nH]cc(Cl)c1O | false | CC(C)C(C)CC1CCC(C)C1C | c1cc[nH]c1 | 204.613 | 47.1785 | 1.4341 | 3 | 2 | 22 | 65.56 |
CC1=NCC(N)C2N1C(=S)NC2=C | C=C1NC(=S)N2C(C)=NCC(N)C12 | false | CC1CCC(C)C2C(C)CC(C)C12 | C=C1NC(=S)N2C=NCCC12 | 196.279 | 56.4521 | -0.1819 | 3 | 2 | 25 | 53.65 |
COC(=C)C1=C(Cl)C(SN1)=NN=C | C=NN=c1s[nH]c(C(=C)OC)c1Cl | false | CCCC1CCC(C(C)CC)C1C | N=c1cc[nH]s1 | 217.681 | 54.8347 | 1.863 | 4 | 1 | 21 | 49.74 |
ClC1=CNC(=C1)C#CC1NCC=C1 | Clc1c[nH]c(C#CC2C=CCN2)c1 | false | CC1CCC(CCC2CCCC2)C1 | C(#CC1C=CCN1)c1ccc[nH]1 | 192.649 | 53.6114 | 1.5476 | 1 | 2 | 22 | 27.82 |
CC1=C(O)C=C(S1)C1NC1C(O)=O | Cc1sc(C2NC2C(=O)O)cc1O | false | CC(C)C1CC1C1CC(C)C(C)C1 | c1csc(C2CN2)c1 | 199.231 | 48.0213 | 0.85962 | 4 | 3 | 22 | 79.47 |
CC1CC#CCNNC2=NSC1=C2 | CC1CC#CCNNc2cc1sn2 | false | CC1CCCCCCC2CCC1C2 | C1#CCNNc2cc(sn2)CC1 | 193.275 | 54.5474 | 1.5702 | 4 | 2 | 24 | 36.95 |
CC(C)C1=C2CC=CC2=C(S1)C=C | C=Cc1sc(C(C)C)c2c1C=CC2 | false | CCC1CC(C(C)C)C2CCCC12 | C1=Cc2cscc2C1 | 190.311 | 61.237 | 4.0838 | 1 | 0 | 27 | 0 |
CCC1=CC=C(CC)C(CO)=C1Cl | CCc1ccc(CC)c(CO)c1Cl | false | CCC1CCC(CC)C(CC)C1C | c1ccccc1 | 198.693 | 56.1308 | 2.9571 | 1 | 1 | 28 | 20.23 |
ClC1=C(C#N)N(CC(=C)C#C)N=C1 | C#CC(=C)Cn1ncc(Cl)c1C#N | false | CCC(C)CC1CCC(C)C1CC | c1cn[nH]c1 | 191.621 | 49.925 | 1.59758 | 3 | 0 | 19 | 41.61 |
CN1CC2CN(C2)CCONC1=S | CN1CC2CN(CCONC1=S)C2 | false | CC1CCCCC2CC(C2)CC1C | S=C1NCC2CN(CCON1)C2 | 201.295 | 54.2457 | -0.3303 | 3 | 1 | 28 | 27.74 |
CC1=C(Cl)C(CC#CC(O)=O)=NO1 | Cc1onc(CC#CC(=O)O)c1Cl | false | CC(C)CCCC1CCC(C)C1C | c1cnoc1 | 199.593 | 45.3658 | 1.26692 | 3 | 1 | 19 | 63.33 |
CCC1OC(C)S(=O)(=O)N(C)C1=O | CCC1OC(C)S(=O)(=O)N(C)C1=O | true | CCC1CC(C)C(C)(C)C(C)C1C | O=C1COCS(=O)(=O)N1 | 207.251 | 46.3158 | -0.0706 | 4 | 0 | 26 | 63.68 |
CNC(=NC)C(C)(C=C)S(N)(=O)=O | C=CC(C)(C(=NC)NC)S(N)(=O)=O | false | CCC(CC)C(C)(CC)C(C)(C)C | 205.283 | 54.1279 | -0.5327 | 3 | 2 | 28 | 84.55 |
|
CC1OC1C1=C2SC=NN2C(=O)N1 | CC1OC1c1[nH]c(=O)n2ncsc12 | false | CC1CC(C2CC2C)C2CCCC12 | O=c1[nH]c(C2CO2)c2scnn12 | 197.219 | 46.9777 | 0.5439 | 5 | 1 | 20 | 62.69 |
CN=CC=C1NC(=O)S(=O)(=O)C1=O | CN=CC=C1NC(=O)S(=O)(=O)C1=O | true | CCCCC1CC(C)C(C)(C)C1C | C=C1NC(=O)S(=O)(=O)C1=O | 202.191 | 44.9575 | -0.7645 | 5 | 1 | 19 | 92.67 |
ClC1=C(CC2CC=CC2=C)ON=C1 | C=C1C=CCC1Cc1oncc1Cl | false | CC1CCCC1CC1CCCC1C | C=C1C=CCC1Cc1ccno1 | 195.649 | 51.604 | 3.0028 | 2 | 0 | 23 | 26.03 |
CS(=O)(=O)COCC(=C)C1CCO1 | C=C(COCS(C)(=O)=O)C1CCO1 | false | CC(CCCC(C)(C)C)C1CCC1 | C1COC1 | 206.263 | 49.1598 | 0.3502 | 4 | 0 | 27 | 52.6 |
CC1=NC(C#N)=C(S1)C(=C)C(O)=O | C=C(C(=O)O)c1sc(C)nc1C#N | false | CCC1CC(C)CC1C(C)C(C)C | c1cscn1 | 194.215 | 48.2358 | 1.421 | 4 | 1 | 19 | 73.98 |
O=CCN1NC(=S)NCC1CC#C | C#CCC1CNC(=S)NN1CC=O | false | CCCC1CCC(C)CC1CCC | S=C1NCCNN1 | 197.263 | 53.7444 | -0.7281 | 3 | 2 | 24 | 44.37 |
CN(CC(CO)CS(O)(=O)=O)C=N | CN(C=N)CC(CO)CS(=O)(=O)O | false | CCC(C)CC(CC)CC(C)(C)C | 210.255 | 48.4051 | -0.97843 | 4 | 3 | 27 | 101.69 |
|
CC(OC=O)C(C)OC1=NC=NS1 | CC(OC=O)C(C)Oc1ncns1 | false | CCCC(C)C(C)CC1CCCC1 | c1ncsn1 | 202.235 | 46.61 | 0.8669 | 6 | 0 | 23 | 61.31 |
COC(CN(C)CS(N)(=O)=O)=NO | COC(CN(C)CS(N)(=O)=O)=NO | true | CCC(CC)CC(C)CC(C)(C)C | 211.243 | 46.8347 | -1.4017 | 6 | 2 | 26 | 105.22 |
|
NC(=N)C1(O)C2CN2S(=O)(=O)C1O | N=C(N)C1(O)C2CN2S(=O)(=O)C1O | false | CC(C)C1(C)C2CC2C(C)(C)C1C | O=S1(=O)CCC2CN21 | 207.211 | 42.2845 | -3.00053 | 5 | 4 | 22 | 127.48 |
CCC1C2CC2OS(=O)(=O)C1CO | CCC1C2CC2OS(=O)(=O)C1CO | true | CCC1C2CC2CC(C)(C)C1CC | O=S1(=O)CCC2CC2O1 | 206.263 | 46.5546 | 0.122 | 4 | 1 | 27 | 63.6 |
CCC1COC2=C(C=CC2)S1(=O)=O | CCC1COC2=C(C=CC2)S1(=O)=O | true | CCC1CCC2CCCC2C1(C)C | O=S1(=O)CCOC2=C1C=CC2 | 200.259 | 49.7338 | 1.3815 | 3 | 0 | 25 | 43.37 |
NCC1(N)C=NOS(=O)(=O)C2OC12 | NCC1(N)C=NOS(=O)(=O)C2OC21 | false | CCC1(C)CCCC(C)(C)C2CC21 | O=S1(=O)ON=CCC2OC21 | 207.211 | 43.1306 | -2.2867 | 7 | 2 | 22 | 120.3 |
CNS(=O)(=O)CC(C)=C(CO)C=O | CNS(=O)(=O)CC(C)=C(C=O)CO | false | CCC(CC)C(C)CC(C)(C)CC | 207.251 | 48.6963 | -0.9567 | 4 | 2 | 26 | 83.47 |
|
NC1=NSC2=C1CCCC(C2)C=C | C=CC1CCCc2c(N)nsc2C1 | false | CCC1CCCC2C(C)CCC2C1 | c1nsc2c1CCCCC2 | 194.303 | 56.8554 | 2.4063 | 3 | 1 | 27 | 38.91 |
COC1=C(O)CC2=CSC=C2C=C1 | COC1=C(O)Cc2cscc2C=C1 | false | CCC1CCC2CCCC2CC1C | C1=CCc2cscc2C=C1 | 194.255 | 53.7208 | 2.7334 | 3 | 1 | 23 | 29.46 |
CC(=C)C1CCC(=C1)C1=NSN=N1 | C=C(C)C1C=C(c2nnsn2)CC1 | false | CC(C)C1CCC(C2CCCC2)C1 | C1=C(c2nnsn2)CCC1 | 193.275 | 53.219 | 2.3026 | 4 | 0 | 24 | 38.67 |
CC(=C)C1=C(Cl)C=CN1C(=O)C#C | C#CC(=O)n1ccc(Cl)c1C(=C)C | false | CCC(C)C1CCC(C)C1C(C)C | c1cc[nH]c1 | 193.633 | 53.6095 | 2.448 | 2 | 0 | 21 | 22 |
CN(N=C)S(=O)(=O)NC(C)=CC#C | C#CC=C(C)NS(=O)(=O)N(C)N=C | false | CCCC(C)CC(C)(C)C(C)CC | 201.251 | 51.9575 | -0.0948 | 3 | 1 | 24 | 61.77 |
|
C1C2C1C1=C(CC3NCC23)N=NS1 | C1c2nnsc2C2CC2C2CNC12 | false | C1CC2CC3CCC3C3CC3C2C1 | C1c2nnsc2C2CC2C2CNC12 | 193.275 | 49.7417 | 0.7857 | 4 | 1 | 24 | 37.81 |
CC=C1CNCC(C1)=NNC(N)=S | CC=C1CNCC(=NNC(N)=S)C1 | false | CCC1CCCC(CCC(C)C)C1 | C=C1CNCC(=N)C1 | 198.295 | 58.5998 | 0.1152 | 3 | 3 | 27 | 62.44 |
NC1=C2CNC2=C(Cl)C2=C1N=CO2 | Nc1c2c(c(Cl)c3ocnc13)NC2 | false | CC1C2CCCC2C(C)C2CCC12 | c1nc2cc3c(cc2o1)NC3 | 195.609 | 50.7581 | 1.9889 | 4 | 2 | 19 | 64.08 |
COC(=C)C1=C(Cl)C(=O)N=CN1O | C=C(OC)c1c(Cl)c(=O)ncn1O | false | CCC(C)C1C(C)CCC(C)C1C | O=c1cc[nH]cn1 | 202.597 | 46.7345 | 0.7511 | 5 | 1 | 20 | 64.35 |
O=C1NC2=C(SN=C2)C=C1C1CO1 | O=c1[nH]c2cnsc2cc1C1CO1 | false | CC1CC2CCCC2CC1C1CC1 | O=c1[nH]c2cnsc2cc1C1CO1 | 194.215 | 48.9337 | 1.0559 | 4 | 1 | 19 | 58.28 |
OCC(=CC1NS(=O)(=O)C=C1)C#C | C#CC(=CC1C=CS(=O)(=O)N1)CO | false | CCC(CC)CC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 199.231 | 48.9853 | -0.6464 | 3 | 2 | 22 | 66.4 |
CON1C2CC2C(CC#N)S1(=O)=O | CON1C2CC2C(CC#N)S1(=O)=O | true | CCCC1C2CC2C(CC)C1(C)C | O=S1(=O)CC2CC2N1 | 202.235 | 43.6808 | -0.13602 | 4 | 0 | 23 | 70.4 |
CCNNS(=O)(=O)C=CC1CCC1 | CCNNS(=O)(=O)C=CC1CCC1 | true | CCCCC(C)(C)CCC1CCC1 | C1CCC1 | 204.295 | 52.2132 | 0.7441 | 3 | 2 | 29 | 58.2 |
CNC(=S)N1CC1C#CC=CC=O | CNC(=S)N1CC1C#CC=CC=O | true | CCCCCCC1CC1C(C)CC | C1CN1 | 194.259 | 55.1317 | -0.0666 | 2 | 1 | 23 | 32.11 |
NCC1CC2C(O)CNN2C(=S)N1 | NCC1CC2C(O)CNN2C(=S)N1 | true | CCC1CC(C)C2CCC(C)C2C1 | S=C1NCCC2CCNN12 | 202.283 | 52.8296 | -1.8584 | 4 | 4 | 27 | 73.55 |
COC1C=CC(=C)S(=O)(=O)C1CO | C=C1C=CC(OC)C(CO)S1(=O)=O | false | CCC1CCC(C)C(C)(C)C1CC | C=C1C=CCCS1(=O)=O | 204.247 | 48.8706 | -0.1394 | 4 | 1 | 25 | 63.6 |
C1C2OCOCC3=CC=C(OC12)S3 | c1cc2sc1COCOC1CC1O2 | false | C1CCC2CC2CC2CCC(C1)C2 | c1cc2sc1COCOC1CC1O2 | 198.243 | 47.881 | 1.7721 | 4 | 0 | 23 | 27.69 |
CNC(CC1(C)CCO1)S(C)(=O)=O | CNC(CC1(C)CCO1)S(C)(=O)=O | true | CCC(CC1(C)CCC1)C(C)(C)C | C1COC1 | 207.295 | 51.2825 | 0.1456 | 4 | 1 | 30 | 55.4 |
CC12CC3C=CC1C3C1=C2SC=C1 | CC12CC3C=CC1C3c1ccsc12 | false | CC12CC3CCC1C3C1CCCC12 | C1=CC2C3CC1C2c1ccsc13 | 188.295 | 55.149 | 3.3089 | 1 | 0 | 25 | 0 |
CCC1CCC#CCCNS1(=O)=O | CCC1CCC#CCCNS1(=O)=O | true | CCC1CCCCCCCC1(C)C | O=S1(=O)CCCC#CCCN1 | 201.291 | 52.6285 | 0.8717 | 2 | 1 | 28 | 46.17 |
ClC1=CSN=C1C#CC1=CC=CS1 | Clc1csnc1C#Cc1cccs1 | false | CC1CCCC1CCC1CCCC1 | C(#Cc1cccs1)c1ccsn1 | 225.725 | 57.423 | 3.2578 | 3 | 0 | 17 | 12.89 |
O=S1(=O)CC23CC4CC4C2C3CO1 | O=S1(=O)CC23CC4CC4C2C3CO1 | true | CC1(C)CCC2C3C4CC4CC23C1 | O=S1(=O)CC23CC4CC4C2C3CO1 | 200.259 | 45.3658 | 0.6186 | 3 | 0 | 25 | 43.37 |
CC1C2CC(C(C=O)=C2C)S1(=O)=O | CC1=C(C=O)C2CC1C(C)S2(=O)=O | false | CCC1C(C)C2CC1C(C)(C)C2C | O=S1(=O)CC2C=CC1C2 | 200.259 | 49.0408 | 0.7072 | 3 | 0 | 25 | 51.21 |
CC1N(C=C)C(C)=NC2=C1N=NS2 | C=CN1C(C)=Nc2snnc2C1C | false | CCC1C(C)CC2CCCC2C1C | C1=Nc2snnc2CN1 | 194.263 | 53.129 | 2.1081 | 5 | 0 | 23 | 41.38 |
OCC1=C(NC(C2CN2)=C1Cl)C#N | N#Cc1[nH]c(C2CN2)c(Cl)c1CO | false | CCC1CC(C2CC2)C(C)C1CC | c1c[nH]c(C2CN2)c1 | 197.625 | 47.1842 | 0.67638 | 3 | 3 | 21 | 81.75 |
CC(C)CC1=CS(=O)(=O)N=C1CN | CC(C)CC1=CS(=O)(=O)N=C1CN | true | CCC1CC(C)(C)CC1CC(C)C | O=S1(=O)C=CC=N1 | 202.279 | 52.9472 | 0.6595 | 3 | 1 | 27 | 72.52 |
CC=CN1C(=N)CN2SC(=O)N=C12 | CC=CN1C(=N)Cn2sc(=O)nc21 | false | CCCC1C(C)CC2CC(C)CC21 | N=C1Cn2sc(=O)nc2N1 | 196.235 | 51.3937 | 0.63567 | 5 | 1 | 21 | 61.98 |
CN1NC(=S)NCC=CCN=C1C | CC1=NCC=CCNC(=S)NN1C | false | CC1CCCCCCC(C)C(C)C1 | S=C1NCC=CCN=CNN1 | 198.295 | 58.6154 | 0.2855 | 3 | 2 | 27 | 39.66 |
CC1=NC(=NS1)C1=CC(=O)NCC1 | Cc1nc(C2=CC(=O)NCC2)ns1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=C1C=C(c2ncsn2)CCN1 | 195.247 | 50.2497 | 0.74982 | 4 | 1 | 22 | 54.88 |
CC1(C=C)N=CNNC(=S)N2CC12 | C=CC1(C)N=CNNC(=S)N2CC21 | false | CCC1(C)CCCCC(C)C2CC21 | S=C1NNC=NCC2CN12 | 196.279 | 56.4574 | 0.0363 | 3 | 2 | 25 | 39.43 |
CC1ON=CC1N1N=C(C)SC1=N | Cc1nn(C2C=NOC2C)c(=N)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | N=c1scnn1C1C=NOC1 | 198.251 | 48.7717 | 0.67809 | 6 | 1 | 23 | 63.26 |
COC1OC2CC1S(=O)(=O)C=C2N | COC1OC2CC1S(=O)(=O)C=C2N | true | CCC1CC2CC1C(C)(C)CC2C | O=S1(=O)C=CC2CC1CO2 | 205.235 | 45.2652 | -0.6551 | 5 | 1 | 24 | 78.62 |
CC1=CCC2C(O)(CS2(=O)=O)C1=C | C=C1C(C)=CCC2C1(O)CS2(=O)=O | false | CC1CCC2C(C)(C)CC2(C)C1C | C=C1C=CCC2C1CS2(=O)=O | 200.259 | 50.0386 | 0.4207 | 3 | 1 | 25 | 54.37 |
CC1OC2C(O)S(=O)(=O)C2C11CN1 | CC1OC2C(O)S(=O)(=O)C2C12CN2 | false | CC1C2CC(C)C3(CC3)C2C1(C)C | O=S1(=O)CC2OCC3(CN3)C21 | 205.235 | 43.7833 | -1.7689 | 5 | 2 | 24 | 85.54 |
CC(=O)C1=CS(=O)(=O)C2=C1OC=N2 | CC(=O)C1=CS(=O)(=O)c2ncoc21 | false | CC(C)C1CC(C)(C)C2CCCC12 | O=S1(=O)C=Cc2ocnc21 | 199.187 | 42.3468 | 0.3918 | 5 | 0 | 18 | 77.24 |
NNC(=O)CC#CC1COS1(=O)=O | NNC(=O)CC#CC1COS1(=O)=O | true | CCC(C)CCCC1CCC1(C)C | O=S1(=O)CCO1 | 204.207 | 43.3829 | -1.9016 | 5 | 2 | 21 | 98.49 |
OCC(=C)N1C=NC2=CSC(=O)N12 | C=C(CO)n1cnc2csc(=O)n21 | false | CCC(C)C1CCC2CCC(C)C21 | O=c1scc2nc[nH]n12 | 197.219 | 49.7448 | 0.0205 | 6 | 1 | 20 | 59.53 |
CN1CC2C(N=C1)C2(O)S(O)(=O)=O | CN1C=NC2C(C1)C2(O)S(=O)(=O)O | false | CC1CCC2C(C1)C2(C)C(C)(C)C | C1=NC2CC2CN1 | 206.223 | 44.8984 | -1.4651 | 5 | 2 | 23 | 90.2 |
NC(=O)CNC1=CC(=NS1)N1CC1 | NC(=O)CNc1cc(N2CC2)ns1 | false | CC(C)CCC1CCC(C2CC2)C1 | c1cc(N2CC2)ns1 | 198.251 | 52.0111 | -0.1397 | 5 | 2 | 23 | 71.02 |
NCCC1C(=C)C2=C(C=CS2)C1=C | C=C1c2ccsc2C(=C)C1CCN | false | CCCC1C(C)C2CCCC2C1C | C=C1CC(=C)c2sccc21 | 191.299 | 59.5484 | 2.7531 | 2 | 1 | 26 | 26.02 |
O=CC1N=C2CCCN2NS1(=O)=O | O=CC1N=C2CCCN2NS1(=O)=O | true | CCC1CC2CCCC2CC1(C)C | O=S1(=O)CN=C2CCCN2N1 | 203.223 | 45.2825 | -1.1463 | 5 | 1 | 22 | 78.84 |
NC1=C2OC=NOCCCC(S1)=N2 | Nc1sc2nc1OC=NOCCC2 | false | CC1CC2CCCCCCCC1C2 | C1=NOCCCc2nc(cs2)O1 | 199.235 | 49.9194 | 1.0102 | 6 | 1 | 22 | 69.73 |
NC(=S)N(OC=O)C1=COC=CC1 | NC(=S)N(OC=O)C1=COC=CC1 | true | CCCC(C(C)C)C1CCCCC1 | C1=COC=CC1 | 200.219 | 48.6984 | 0.3954 | 4 | 1 | 21 | 64.79 |
C=CC(C1CCO1)S(=O)(=O)C1CC1 | C=CC(C1CCO1)S(=O)(=O)C1CC1 | true | CCC(C1CCC1)C(C)(C)C1CC1 | O=S(=O)(CC1CCO1)C1CC1 | 202.275 | 50.2838 | 0.9071 | 3 | 0 | 27 | 43.37 |
COC1=C(Cl)C2=C(CNC(=S)N2)N1 | COc1[nH]c2c(c1Cl)NC(=S)NC2 | false | CCC1CC2CCC(C)CC2C1C | S=C1NCc2[nH]ccc2N1 | 217.681 | 55.4151 | 1.4767 | 2 | 3 | 21 | 49.08 |
CCOCOC1=CN=C(NC=O)S1 | CCOCOc1cnc(NC=O)s1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 202.235 | 48.9217 | 1.0842 | 5 | 1 | 23 | 60.45 |
CCS(=O)(=O)C#CC1CCC1C#C | C#CC1CCC1C#CS(=O)(=O)CC | false | CCC1CCC1CCC(C)(C)CC | C1CCC1 | 196.271 | 52.2838 | 1.0414 | 2 | 0 | 25 | 34.14 |
CC1=C2C(C3OCC2(C)O3)=C(N)S1 | Cc1sc(N)c2c1C1(C)COC2O1 | false | CC1CC(C)C2C1C1CCC2(C)C1 | c1scc2c1C1COC2O1 | 197.259 | 50.5984 | 1.91292 | 4 | 1 | 24 | 44.48 |
CC(C)CC1=CSC(C(C)O)=C1N | CC(C)Cc1csc(C(C)O)c1N | false | CC(C)CC1CCC(C(C)C)C1C | c1ccsc1 | 199.319 | 57.9072 | 2.5821 | 3 | 2 | 30 | 46.25 |
CC(C#CC1=CC=C(C)S1)C(C)=O | CC(=O)C(C)C#Cc1ccc(C)s1 | false | CC1CCC(CCC(C)C(C)C)C1 | c1ccsc1 | 192.283 | 55.779 | 2.63312 | 2 | 0 | 25 | 17.07 |
CN(O)C(=S)NC1CCCOC1=O | CN(O)C(=S)NC1CCCOC1=O | true | CC(C)C(C)CC1CCCCC1C | O=C1CCCCO1 | 204.251 | 49.2642 | -0.1125 | 4 | 2 | 25 | 61.8 |
CC1C(O)C(=CC#C)C2=CSC=C12 | C#CC=C1c2cscc2C(C)C1O | false | CCCC1C(C)C(C)C2CCCC12 | C=C1CCc2cscc21 | 190.267 | 55.5508 | 2.2427 | 2 | 1 | 23 | 20.23 |
CCC1=NC2=C(S1)N1CC1C(C)O2 | CCc1nc2c(s1)N1CC1C(C)O2 | false | CCC1CC2CC(C)C3CC3C2C1 | c1nc2c(s1)N1CC1CO2 | 196.275 | 52.716 | 1.675 | 4 | 0 | 25 | 25.13 |
CC1CCN(CCO)CS(=O)(=O)O1 | CC1CCN(CCO)CS(=O)(=O)O1 | true | CCCC1CCC(C)CC(C)(C)C1 | O=S1(=O)CNCCCO1 | 209.267 | 47.6096 | -0.6232 | 5 | 1 | 28 | 66.84 |
CC1(C)OCCCOC2=NSC=C12 | CC1(C)OCCCOc2nscc21 | false | CC1(C)CCCCCC2CCCC21 | c1snc2c1COCCCO2 | 199.275 | 51.204 | 2.1773 | 4 | 0 | 26 | 31.35 |
CNC1C(CC=NO)CCS1(=O)=O | CNC1C(CC=NO)CCS1(=O)=O | true | CCCCC1CCC(C)(C)C1CC | O=S1(=O)CCCC1 | 206.267 | 49.637 | -0.1833 | 5 | 2 | 27 | 78.76 |
OC1COC2CC2NS(=O)(=O)C1=C | C=C1C(O)COC2CC2NS1(=O)=O | false | CC1CCC2CC2CC(C)(C)C1C | C=C1CCOC2CC2NS1(=O)=O | 205.235 | 45.3473 | -1.0485 | 4 | 2 | 24 | 75.63 |
[O-][N+](=O)C1=CNC(=C1)C1=CC=NS1 | O=[N+]([O-])c1c[nH]c(-c2ccns2)c1 | false | CC(C)C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2ccns2)c1 | 195.203 | 48.5551 | 2.0464 | 4 | 1 | 18 | 71.82 |
CC1CC=CC1=C(C)NC(=S)NO | CC(NC(=S)NO)=C1C=CCC1C | false | CCC(C)CC(C)C1CCCC1C | C=C1C=CCC1 | 198.291 | 56.2769 | 1.7097 | 2 | 3 | 27 | 44.29 |
CC1OC1C1(C)C(C)N1S(N)(=O)=O | CC1OC1C1(C)C(C)N1S(N)(=O)=O | true | CC1CC1C1(C)C(C)C1C(C)(C)C | C1NC1C1CO1 | 206.267 | 47.1482 | -0.56 | 3 | 1 | 27 | 75.7 |
NC(=S)NNC(=N)C(=C)C#CC=C | C=CC#CC(=C)C(=N)NNC(N)=S | false | CCCCC(C)C(C)CCC(C)C | 194.263 | 57.8965 | 0.04707 | 2 | 4 | 23 | 73.93 |
|
CCC(=NN)C1=NC(=CS1)N1CC1 | CCC(=NN)c1nc(N2CC2)cs1 | false | CCC(CC)C1CCC(C2CC2)C1 | c1nc(N2CC2)cs1 | 196.279 | 55.3424 | 1.0359 | 5 | 1 | 25 | 54.28 |
OC1=C(C=NS1)C1CCC1NC=O | O=CNC1CCC1c1cnsc1O | false | CCCC1CCC1C1CCCC1C | c1nscc1C1CCC1 | 198.247 | 48.7415 | 0.8407 | 4 | 2 | 23 | 62.22 |
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