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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CCN(C1)C1=NC=C(S1)C=O | O=Cc1cnc(N2CCC(O)C2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(N2CCCC2)n1 | 198.247 | 50.3383 | 0.5266 | 5 | 1 | 23 | 53.43 |
CC(O)CC1(C)CC2=C(N1)SN=N2 | CC(O)CC1(C)Cc2nnsc2N1 | false | CC(C)CC1(C)CC2CCCC2C1 | C1Cc2nnsc2N1 | 199.279 | 51.9385 | 1.0357 | 5 | 2 | 26 | 58.04 |
NCC1=NSC2=C1C1CCC=C1O2 | NCc1nsc2c1C1CCC=C1O2 | false | CCC1CCC2CC3CCCC3C12 | C1=C2Oc3sncc3C2CC1 | 194.259 | 50.6914 | 1.7555 | 4 | 1 | 23 | 48.14 |
CCC(O)C1NS(=O)(=O)NNC1=O | CCC(O)C1NS(=O)(=O)NNC1=O | true | CCC(C)C1CC(C)(C)CCC1C | O=C1CNS(=O)(=O)NN1 | 209.227 | 43.4197 | -2.4053 | 4 | 4 | 24 | 107.53 |
OCC(=C)OC1=NC2=C(N1)SC=N2 | C=C(CO)Oc1nc2ncsc2[nH]1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2ncsc2[nH]1 | 197.219 | 48.6195 | 0.9042 | 5 | 2 | 20 | 71.03 |
CNN1CC(NC1=S)C(CN)OC | CNN1CC(C(CN)OC)NC1=S | false | CCC1CC(C(CC)CC)CC1C | S=C1NCCN1 | 204.299 | 55.1388 | -1.3468 | 4 | 3 | 29 | 62.55 |
CC1C2=NSN=C2NC(=N)CC1=O | CC1C(=O)CC(=N)Nc2nsnc21 | false | CC1CC(C)C(C)C2CCCC2C1 | N=C1CC(=O)Cc2nsnc2N1 | 196.235 | 49.2974 | 1.00357 | 5 | 2 | 21 | 78.73 |
CC1CC(CCN)CCOS1(=O)=O | CC1CC(CCN)CCOS1(=O)=O | true | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)CCCCCO1 | 207.295 | 50.7292 | 0.4801 | 4 | 1 | 30 | 69.39 |
NCC1=C(NC(=N)C=C)SC=C1N | C=CC(=N)Nc1scc(N)c1CN | false | CCC(C)CC1CCC(C)C1CC | c1ccsc1 | 196.279 | 58.1692 | 1.36417 | 4 | 4 | 25 | 87.92 |
O=COC1C=CC2=NSN=C2C=C1 | O=COC1C=Cc2nsnc2C=C1 | false | CCCC1CCC2CCCC2CC1 | C1=Cc2nsnc2C=CC1 | 194.215 | 48.914 | 1.1197 | 5 | 0 | 19 | 52.08 |
OC12C=CC3C1C2C(C#N)S3(=O)=O | N#CC1C2C3C(C=CC23O)S1(=O)=O | false | CCC1C2C3C(CCC23C)C1(C)C | O=S1(=O)CC2C3C=CC1C32 | 197.215 | 43.1786 | -0.77752 | 4 | 1 | 20 | 78.16 |
CC1=C(N)SC2=C1C(CN)OC2=O | Cc1c(N)sc2c1C(CN)OC2=O | false | CCC1CC(C)C2CC(C)C(C)C12 | O=C1OCc2ccsc21 | 198.247 | 50.6793 | 0.80892 | 5 | 2 | 23 | 78.34 |
OCC1NS(=O)(=O)N(N=C)C2CC12 | C=NN1C2CC2C(CO)NS1(=O)=O | false | CCC1CC(C)(C)C(CC)C2CC12 | O=S1(=O)NCC2CC2N1 | 205.239 | 46.2123 | -1.4986 | 4 | 2 | 24 | 82 |
NN(CS(O)(=O)=O)C(=N)C#CC#C | C#CC#CC(=N)N(N)CS(=O)(=O)O | false | CCCCC(C)C(C)CC(C)(C)C | 201.207 | 46.7777 | -1.37873 | 4 | 3 | 20 | 107.48 |
|
COCC=CCN(N=C)S(C)(=O)=O | C=NN(CC=CCOC)S(C)(=O)=O | false | CCCCCCC(CC)C(C)(C)C | 206.267 | 52.1148 | 0.0662 | 4 | 0 | 27 | 58.97 |
|
CNC1CC11NS(=O)(=O)C=CC1O | CNC1CC12NS(=O)(=O)C=CC2O | false | CCC1CC12CC(C)(C)CCC2C | O=S1(=O)C=CCC2(CC2)N1 | 204.251 | 47.398 | -1.4755 | 4 | 3 | 25 | 78.43 |
CCNC(=O)C1C=NNC(=S)N1C | CCNC(=O)C1C=NNC(=S)N1C | true | CCCC(C)C1CCCC(C)C1C | S=C1NCC=NN1 | 200.267 | 54.4604 | -0.7032 | 3 | 2 | 25 | 56.73 |
NCC1=CCCCC2=C(O1)SN=C2 | NCC1=CCCCc2cnsc2O1 | false | CCC1CCCCC2CCCC2C1 | C1=COc2sncc2CCC1 | 196.275 | 52.8174 | 1.7008 | 4 | 1 | 25 | 48.14 |
ClC1=CC=CN=C2CN(C=O)N=C12 | O=CN1CC2=NC=CC=C(Cl)C2=N1 | false | CCC1CC2CCCCC(C)C2C1 | C1=CN=C2CNN=C2C=C1 | 195.609 | 50.716 | 0.9054 | 3 | 0 | 19 | 45.03 |
COC1CCC2(CO2)C2=CSC=C12 | COC1CCC2(CO2)c2cscc21 | false | CCC1CCC2(CC2)C2CCCC12 | c1scc2c1CCCC21CO1 | 196.271 | 50.933 | 2.4549 | 3 | 0 | 25 | 21.76 |
NC1CC(=C)N2C1CCCNC2=S | C=C1CC(N)C2CCCNC(=S)N12 | false | CC1CC(C)C2C(C)CCCCC12 | C=C1CCC2CCCNC(=S)N12 | 197.307 | 57.1941 | 0.57 | 2 | 2 | 28 | 41.29 |
COC(C)C(C)(C)NC(=S)NN=C | C=NNC(=S)NC(C)(C)C(C)OC | false | CCCC(C)CC(C)(C)C(C)CC | 203.311 | 58.9684 | 0.8796 | 3 | 2 | 30 | 45.65 |
|
CC1=CC2=C(S1)N(NC2)C(=O)C=C | C=CC(=O)N1NCc2cc(C)sc21 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2c(s1)NNC2 | 194.259 | 53.5787 | 1.59372 | 3 | 1 | 23 | 32.34 |
OC1C2N(CCC=C2C#C)S1(=O)=O | C#CC1=CCCN2C1C(O)S2(=O)=O | false | CCC1CCCC2C1C(C)C2(C)C | O=S1(=O)CC2C=CCCN21 | 199.231 | 46.9536 | -0.7179 | 3 | 1 | 22 | 57.61 |
CCC(C(C=C)=NN)S(=O)(=O)NC | C=CC(=NN)C(CC)S(=O)(=O)NC | false | CCC(CC)C(CC)C(C)(C)CC | 205.283 | 53.8779 | -0.1851 | 4 | 2 | 28 | 84.55 |
|
CCN(CCC=O)CS(=O)(=O)C=O | CCN(CCC=O)CS(=O)(=O)C=O | true | CCCCC(CC)CC(C)(C)CC | 207.251 | 48.4653 | -0.5402 | 5 | 0 | 26 | 71.52 |
|
CC(C)C1C(=O)C(C)CCS1(=O)=O | CC1CCS(=O)(=O)C(C(C)C)C1=O | false | CC(C)C1C(C)C(C)CCC1(C)C | O=C1CCCS(=O)(=O)C1 | 204.291 | 51.2008 | 1.0347 | 3 | 0 | 29 | 51.21 |
CC#CC=C1CC2=C(SC=C2)C1=O | CC#CC=C1Cc2ccsc2C1=O | false | CCCCC1CC2CCCC2C1C | C=C1Cc2ccsc2C1=O | 188.251 | 53.8865 | 2.4366 | 2 | 0 | 21 | 17.07 |
COC1=NC(O)=C(S1)C(C)CC=O | COc1nc(O)c(C(C)CC=O)s1 | false | CCCC(C)C1CC(CC)CC1C | c1cscn1 | 201.247 | 49.4268 | 1.5498 | 5 | 1 | 24 | 59.42 |
ON1C(CNC1=S)C1=COC(O)=C1 | Oc1cc(C2CNC(=S)N2O)co1 | false | CC1CCC(C2CCC(C)C2C)C1 | S=C1NCC(c2ccoc2)N1 | 200.219 | 47.34 | 0.6056 | 4 | 3 | 21 | 68.87 |
CC1C2C(=O)NC(=S)NNCC12O | CC1C2C(=O)NC(=S)NNCC12O | true | CC1CCCC2(C)C(C)C2C(C)C1 | O=C1NC(=S)NNCC2CC12 | 201.251 | 49.4829 | -1.5077 | 4 | 4 | 24 | 73.39 |
CC1(CN1S(N)(=O)=O)C(=O)C(N)=O | CC1(C(=O)C(N)=O)CN1S(N)(=O)=O | false | CC(C)C(C)C1(C)CC1C(C)(C)C | C1CN1 | 207.211 | 42.4196 | -2.6814 | 4 | 2 | 22 | 123.33 |
NC(=S)N1CC2CCNCCC2=N1 | NC(=S)N1CC2CCNCCC2=N1 | true | CC(C)C1CC2CCCCCC2C1 | C1CC2=NNCC2CCN1 | 198.295 | 56.5201 | -0.0988 | 3 | 2 | 27 | 53.65 |
CC(=O)N1C=C(N=N1)S(=O)(=O)C#N | CC(=O)n1cc(S(=O)(=O)C#N)nn1 | false | CCC(C)(C)C1CCC(C(C)C)C1 | c1c[nH]nn1 | 200.179 | 39.1213 | -0.80702 | 7 | 0 | 17 | 105.71 |
NC(=O)CN1SC(=O)C(CC=C)=C1 | C=CCc1cn(CC(N)=O)sc1=O | false | CCCC1CC(CC(C)C)CC1C | O=c1cc[nH]s1 | 198.247 | 51.6744 | 0.1236 | 4 | 1 | 23 | 65.09 |
O=S1(=O)CCC(CCNCC#C)O1 | C#CCNCCC1CCS(=O)(=O)O1 | false | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 203.263 | 49.5965 | -0.282 | 4 | 1 | 26 | 55.4 |
O=C1N=CSN1OC12CC1CCO2 | O=c1ncsn1OC12CC1CCO2 | false | CC1CCCC1CC12CCCC1C2 | O=c1ncsn1OC12CC1CCO2 | 200.219 | 44.361 | -0.1301 | 6 | 0 | 21 | 53.35 |
NS(=O)(=O)N1CCC2CC2OC=N1 | NS(=O)(=O)N1CCC2CC2OC=N1 | true | CC(C)(C)C1CCCC2CC2CC1 | C1=NNCCC2CC2O1 | 205.239 | 45.9022 | -0.756 | 4 | 1 | 24 | 84.99 |
CC1(N)C2CN(C1C(=C)C2)C(N)=S | C=C1CC2CN(C(N)=S)C1C2(C)N | false | CC(C)C1CC2CC(C)C1C2(C)C | C=C1CC2CNC1C2 | 197.307 | 57.1188 | 0.2077 | 2 | 2 | 28 | 55.28 |
OCS(=O)(=O)N1CCC2NCC2O1 | O=S(=O)(CO)N1CCC2NCC2O1 | false | CCC(C)(C)C1CCC2CCC2C1 | C1CC2NCC2ON1 | 208.239 | 43.9923 | -1.7563 | 5 | 2 | 25 | 78.87 |
NC(=N)C#CC12OC1C=CS2(=O)=O | N=C(N)C#CC12OC1C=CS2(=O)=O | false | CC(C)CCC12CC1CCC2(C)C | O=S1(=O)C=CC2OC21 | 198.203 | 45.3539 | -1.03703 | 4 | 2 | 19 | 96.54 |
O=S1(=O)C2CN2CC2CC=CC1C2 | O=S1(=O)C2C=CCC(C2)CN2CC21 | false | CC1(C)C2CCCC(CC3CC31)C2 | O=S1(=O)C2C=CCC(C2)CN2CC21 | 199.275 | 49.9328 | 0.3913 | 3 | 0 | 26 | 37.15 |
CCN=C1SNC2=C1C(=O)OC2C | CCN=c1s[nH]c2c1C(=O)OC2C | false | CCCC1CCC2C(C)CC(C)C12 | N=c1s[nH]c2c1C(=O)OC2 | 198.247 | 48.6042 | 1.2282 | 4 | 1 | 23 | 54.45 |
NN1C(=O)CC2=C1SC(C#C)=C2N | C#Cc1sc2c(c1N)CC(=O)N2N | false | CCC1CC2C(C)C(C)CC2C1C | O=C1Cc2ccsc2N1 | 193.231 | 52.0438 | 0.0744 | 4 | 2 | 20 | 72.35 |
OS(=O)(=O)C(CCC#C)OCC#N | C#CCCC(OCC#N)S(=O)(=O)O | false | CCCCC(CCCC)C(C)(C)C | 203.219 | 44.9686 | 0.15388 | 4 | 1 | 22 | 87.39 |
|
COCCNC(=S)N1CCC2CC12 | COCCNC(=S)N1CCC2CC21 | false | CCCCCC(C)C1CCC2CC21 | C1CC2CC2N1 | 200.307 | 55.6947 | 0.6015 | 2 | 1 | 29 | 24.5 |
CS(=O)(=O)N1CC(=O)C2(O)CC2N1 | CS(=O)(=O)N1CC(=O)C2(O)CC2N1 | true | CC1CC(C(C)(C)C)CC2CC12C | O=C1CNNC2CC12 | 206.223 | 43.0473 | -2.1613 | 5 | 2 | 23 | 86.71 |
CC1COC(C1=O)C1=CC(=O)NS1 | CC1COC(c2cc(=O)[nH]s2)C1=O | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1CCOC1c1cc(=O)[nH]s1 | 199.231 | 47.8037 | 0.7129 | 4 | 1 | 22 | 59.16 |
S=C1NC=C(CC2CN2)C2CN2N1 | S=C1NC=C(CC2CN2)C2CN2N1 | true | CC1CCC(CC2CC2)C2CC2C1 | S=C1NC=C(CC2CN2)C2CN2N1 | 196.279 | 53.8541 | -0.6909 | 3 | 3 | 25 | 49.01 |
CC(=CCS(N)(=O)=O)C(=C)C=NN | C=C(C=NN)C(C)=CCS(N)(=O)=O | false | CCCC(C)C(C)CCC(C)(C)C | 203.267 | 53.5506 | -0.2781 | 4 | 2 | 26 | 98.54 |
|
CC(=CO)C1=CC=C2C=CC1=C2Cl | CC(=CO)c1ccc2c(Cl)c1C=C2 | false | CCC(C)C1CCC2CCC1C2C | C1=Cc2cccc1c2 | 192.645 | 56.6598 | 3.7426 | 1 | 1 | 22 | 20.23 |
NC1=C(Cl)C(=NO)C2=C(CCN2)N1 | Nc1[nH]c2c(c(=NO)c1Cl)NCC2 | false | CCC1C(C)C(C)CC2CCCC21 | N=c1cc[nH]c2c1NCC2 | 200.629 | 49.7583 | 0.5082 | 4 | 4 | 22 | 86.43 |
O=S1(=O)CCC2NCC(O1)C1OC21 | O=S1(=O)CCC2NCC(O1)C1OC21 | true | CC1(C)CCC2CCC(C1)C1CC21 | O=S1(=O)CCC2NCC(O1)C1OC21 | 205.235 | 43.7285 | -1.1557 | 5 | 1 | 24 | 67.93 |
CC12CC3NC(C#N)C1C2S3(=O)=O | CC12CC3NC(C#N)C1C2S3(=O)=O | true | CCC1CC2CC3(C)C1C3C2(C)C | O=S1(=O)C2CC3C(CN2)C31 | 198.247 | 45.2465 | -0.36892 | 4 | 1 | 23 | 69.96 |
CN1OC23CC2NC(=N)C3NC1=S | CN1OC23CC2NC(=N)C3NC1=S | true | CC1CC2C(C)CC3CC32CC1C | N=C1NC2CC23ONC(=S)NC13 | 198.251 | 50.3681 | -0.80193 | 3 | 3 | 23 | 60.38 |
CC1OC23OC(=N)NC2C3S1(=O)=O | CC1OC23OC(=N)NC2C3S1(=O)=O | true | CC1CC2C3C(C)(C)C(C)CC23C1 | N=C1NC2C3C2(OCS3(=O)=O)O1 | 204.207 | 41.7212 | -1.22093 | 5 | 2 | 21 | 88.48 |
CC1=CC=C(OC=CN(O)C=N)S1 | Cc1ccc(OC=CN(O)C=N)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1ccsc1 | 198.247 | 51.2332 | 2.20479 | 4 | 2 | 23 | 56.55 |
COCC1=CC2CC(C1)OS2(=O)=O | COCC1=CC2CC(C1)OS2(=O)=O | true | CCCC1CC2CC(C1)C(C)(C)C2 | O=S1(=O)OC2CC=CC1C2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
CC(C)=CN1CC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)N(C=C(C)C)C1 | false | CCC1CC(CC(C)C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 197.259 | 51.9728 | 1.0726 | 2 | 0 | 24 | 37.38 |
C=COC12CC1C(OS2(=O)=O)C=C | C=COC12CC1C(C=C)OS2(=O)=O | false | CCCC12CC1C(CC)CC2(C)C | O=S1(=O)OCC2CC21 | 202.231 | 46.1098 | 0.7773 | 4 | 0 | 23 | 52.6 |
CC=CCNN=C1N(N)OC=C1Cl | CC=CCNN=c1c(Cl)con1N | false | CCCCCCC1C(C)CCC1C | N=c1cco[nH]1 | 202.645 | 50.2381 | 0.4297 | 5 | 2 | 24 | 68.48 |
CC1ON=C2C1OS(=O)(=O)N2N=C | C=NN1C2=NOC(C)C2OS1(=O)=O | false | CCC1C2CCC(C)C2CC1(C)C | O=S1(=O)NC2=NOCC2O1 | 205.195 | 43.1628 | -0.7202 | 6 | 0 | 20 | 80.56 |
CC1=C(Cl)C=C2C(=N)NOC2=C1N | Cc1c(Cl)cc2c(=N)[nH]oc2c1N | false | CC1CC2C(C)CCC2C(C)C1C | N=c1[nH]oc2ccccc12 | 197.625 | 50.5788 | 1.78439 | 3 | 3 | 21 | 78.8 |
CCC(N)C1=C(Cl)C(=O)N(N1)C=C | C=Cn1[nH]c(C(N)CC)c(Cl)c1=O | false | CCC(C)C1CC(CC)C(C)C1C | O=c1cc[nH][nH]1 | 201.657 | 53.6691 | 1.3401 | 3 | 2 | 25 | 63.81 |
CC(C)=CC=COC1=NSC(C)=C1 | CC(C)=CC=COc1cc(C)sn1 | false | CC(C)CCCCC1CCC(C)C1 | c1cnsc1 | 195.287 | 56.05 | 3.31022 | 3 | 0 | 26 | 22.12 |
NNC(=S)N1N=CC2COC=CC12 | NNC(=S)N1N=CC2COC=CC21 | false | CCC(C)C1CCC2CCCCC21 | C1=CC2NN=CC2CO1 | 198.251 | 52.6221 | -0.4353 | 4 | 2 | 23 | 62.88 |
CC1OCC2=C(N=NS2)C1CC=O | CC1OCc2snnc2C1CC=O | false | CCCC1C(C)CCC2CCCC21 | C1Cc2nnsc2CO1 | 198.247 | 47.582 | 1.1294 | 5 | 0 | 23 | 52.08 |
COC1COS(=O)(=O)N(C=N)C1=C | C=C1C(OC)COS(=O)(=O)N1C=N | false | CCC1CCC(C)(C)C(CC)C1C | C=C1CCOS(=O)(=O)N1 | 206.223 | 45.4315 | -0.30083 | 5 | 1 | 23 | 79.69 |
CC(=CC#N)C1=CC(C#N)=C(C)S1 | CC(=CC#N)c1cc(C#N)c(C)s1 | false | CCCC(C)C1CC(C)C(CC)C1 | c1ccsc1 | 188.255 | 53.035 | 2.85508 | 3 | 0 | 21 | 47.58 |
CC1C(N)C(CC2=CSC=N2)C1N | CC1C(N)C(Cc2cscn2)C1N | false | CC1C(C)C(CC2CCCC2)C1C | c1nc(CC2CCC2)cs1 | 197.307 | 54.4228 | 0.6061 | 4 | 2 | 28 | 64.93 |
CC1=CC2=C(SC=C2)C(=C)CCC1 | C=C1CCCC(C)=Cc2ccsc21 | false | CC1CCCC(C)C2CCCC2C1 | C=C1CCCC=Cc2ccsc21 | 190.311 | 60.855 | 4.3485 | 1 | 0 | 27 | 0 |
CNN1C(=S)NC(C)CC1(C)C#C | C#CC1(C)CC(C)NC(=S)N1NC | false | CCC1C(C)CC(C)CC1(C)CC | S=C1NCCCN1 | 197.307 | 57.9494 | 0.4814 | 2 | 2 | 28 | 27.3 |
COC(=O)CN1C=NC2=C1N=CS2 | COC(=O)Cn1cnc2scnc21 | false | CCC(C)CC1CCC2CCCC21 | c1nc2scnc2[nH]1 | 197.219 | 47.421 | 0.6658 | 6 | 0 | 20 | 57.01 |
CC1CCC(C(N1)C=C)S(O)(=O)=O | C=CC1NC(C)CCC1S(=O)(=O)O | false | CCC1CC(C)CCC1C(C)(C)C | C1CCNCC1 | 205.279 | 51.1533 | 0.5693 | 3 | 2 | 28 | 66.4 |
CC(C=C)N1C(=N)OCCS1(=O)=O | C=CC(C)N1C(=N)OCCS1(=O)=O | false | CCC(C)C1C(C)CCCC1(C)C | N=C1NS(=O)(=O)CCO1 | 204.251 | 48.9635 | 0.15767 | 4 | 1 | 25 | 70.46 |
O=S1(=O)CN2CC=NOCC2CO1 | O=S1(=O)CN2CC=NOCC2CO1 | true | CC1(C)CCC2CCCCCC2C1 | O=S1(=O)CN2CC=NOCC2CO1 | 206.223 | 44.6768 | -1.0095 | 6 | 0 | 23 | 68.2 |
COC1=CC2C(C)C=CC1S2(=O)=O | COC1=CC2C(C)C=CC1S2(=O)=O | true | CCC1CC2C(C)CCC1C2(C)C | O=S1(=O)C2C=CCC1C=C2 | 200.259 | 49.8918 | 0.8882 | 3 | 0 | 25 | 43.37 |
CC(=O)C1OC1C#CC1=CC=NS1 | CC(=O)C1OC1C#Cc1ccns1 | false | CC(C)C1CC1CCC1CCCC1 | C(#CC1CO1)c1ccns1 | 193.227 | 48.334 | 0.851 | 4 | 0 | 20 | 42.49 |
NCC1CCC(CC1)C1=NC=CS1 | NCC1CCC(c2nccs2)CC1 | false | CCC1CCC(C2CCCC2)CC1 | c1csc(C2CCCCC2)n1 | 196.319 | 55.8674 | 2.3756 | 3 | 1 | 29 | 38.91 |
CN(C=N)C1=NC(N)=C(S1)C(C)=O | CC(=O)c1sc(N(C)C=N)nc1N | false | CCC(C)C1CC(C)C(C(C)C)C1 | c1cscn1 | 198.251 | 53.7176 | 0.97117 | 5 | 2 | 23 | 83.07 |
CC1C2CC(C1=C)C1=C2SNC1=O | C=C1C2CC(c3s[nH]c(=O)c32)C1C | false | CC1CCC2C3CC(C(C)C3C)C12 | C=C1CC2CC1c1c2s[nH]c1=O | 193.271 | 53.3427 | 2.2132 | 2 | 1 | 24 | 32.86 |
NC(=O)CC(=CC=O)C1=NC=NS1 | NC(=O)CC(=CC=O)c1ncns1 | false | CCCC(CC(C)C)C1CCCC1 | c1ncsn1 | 197.219 | 47.7614 | -0.0042 | 5 | 1 | 20 | 85.94 |
CN1CCOS(=O)(=O)C(=C1)C1CN1 | CN1C=C(C2CN2)S(=O)(=O)OCC1 | false | CC1CCCC(C)(C)C(C2CC2)C1 | O=S1(=O)OCCNC=C1C1CN1 | 204.251 | 47.3755 | -0.9086 | 5 | 1 | 25 | 68.55 |
CNS(=O)(=O)C1=NNCC(CO)=C1 | CNS(=O)(=O)C1=NNCC(CO)=C1 | true | CCC1CCCC(C(C)(C)CC)C1 | C1=CCNN=C1 | 205.239 | 48.586 | -1.629 | 5 | 3 | 24 | 90.79 |
CCC1=NOC(C)=C1NS(N)(=O)=O | CCc1noc(C)c1NS(N)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | c1cnoc1 | 205.239 | 47.3479 | 0.16082 | 4 | 2 | 24 | 98.22 |
CC1=CC(=C)C2=CC3=C(N=CS3)C12 | C=C1C=C(C)C2C1=Cc1scnc12 | false | CC1CC(C)C2C1CC1CCCC12 | C=C1C=CC2C1=Cc1scnc12 | 187.267 | 55.729 | 3.1398 | 2 | 0 | 22 | 12.89 |
NC1=C(CO)N2CC=COC2=C1Cl | Nc1c(Cl)c2n(c1CO)CC=CO2 | false | CCC1C(C)C(C)C2CCCCC12 | C1=COc2cccn2C1 | 200.625 | 49.5452 | 1.1221 | 4 | 2 | 22 | 60.41 |
NC(=O)C1=C(Cl)C=C(S1)C(=O)C#C | C#CC(=O)c1cc(Cl)c(C(N)=O)s1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | c1ccsc1 | 213.645 | 51.0104 | 1.3163 | 3 | 1 | 17 | 60.16 |
CC(C)=CN=CNCCS(O)(=O)=O | CC(C)=CN=CNCCS(=O)(=O)O | false | CC(C)CCCCCCC(C)(C)C | 206.267 | 52.3413 | 0.4158 | 3 | 2 | 27 | 78.76 |
|
CN=C1N(NC(O)=C1Cl)N=CC=C | C=CC=Nn1[nH]c(O)c(Cl)c1=NC | false | CCCCC1CC(C)C(C)C1CC | N=c1cc[nH][nH]1 | 200.629 | 51.0315 | 0.7256 | 4 | 2 | 22 | 65.67 |
CCC(C=C)=CC(C)(C)NC(N)=S | C=CC(=CC(C)(C)NC(N)=S)CC | false | CCC(CC)CC(C)(C)CC(C)C | 198.335 | 62.5711 | 2.1206 | 1 | 2 | 31 | 38.05 |
|
CCC(C)C1=C(SC=C1)C(=C)CO | C=C(CO)c1sccc1C(C)CC | false | CCC(C)C1CCCC1C(C)CC | c1ccsc1 | 196.315 | 59.1448 | 3.2671 | 2 | 1 | 29 | 20.23 |
CC1CCNN2SC(=O)C(N)=C2N1 | CC1CCNn2sc(=O)c(N)c2N1 | false | CC1CCCC2CC(C)C(C)C2C1 | O=c1cc2n(s1)NCCCN2 | 200.267 | 54.9208 | 0.2396 | 6 | 3 | 25 | 72.08 |
CN1C2C(NC1=S)C1CCC(N)C21 | CN1C(=S)NC2C3CCC(N)C3C21 | false | CC1CC2C3CCC(C)C3C2C1C | S=C1NC2C3CCCC3C2N1 | 197.307 | 55.2621 | -0.0894 | 2 | 2 | 28 | 41.29 |
NS(=O)(=O)CC1=NN=COCC1=O | NS(=O)(=O)CC1=NN=COCC1=O | true | CC1CCCCCC1CC(C)(C)C | O=C1C=NN=COC1 | 205.195 | 44.8602 | -1.7415 | 6 | 1 | 20 | 111.18 |
C=C1CC2COC3=CSN=C3C2=C1 | C=C1C=C2c3nscc3OCC2C1 | false | CC1CC2CCC3CCCC3C2C1 | C=C1C=C2c3nscc3OCC2C1 | 191.255 | 52.833 | 2.495 | 3 | 0 | 22 | 22.12 |
CN1C=C2SC=NN2C1=NCC#N | Cn1cc2scnn2c1=NCC#N | false | CCCCC1C(C)CC2CCCC21 | N=c1[nH]cc2scnn12 | 193.235 | 48.083 | 0.15858 | 6 | 0 | 20 | 58.38 |
C=C(CC=O)N1CCN(C=N)C1=S | C=C(CC=O)N1CCN(C=N)C1=S | true | CCCC(C)C1CCC(CC)C1C | S=C1NCCN1 | 197.263 | 54.6147 | 0.59867 | 3 | 1 | 24 | 47.4 |
NS(=O)(=O)CC1=CC(CO)C2CC12 | NS(=O)(=O)CC1=CC(CO)C2CC12 | true | CCC1CC(CC(C)(C)C)C2CC12 | C1=CC2CC2C1 | 203.263 | 48.23 | -0.5405 | 3 | 2 | 26 | 80.39 |
C=CC1NC(=N)CCC2=C1SC=N2 | C=CC1NC(=N)CCc2ncsc21 | false | CCC1CC(C)CCC2CCCC21 | N=C1CCc2ncsc2CN1 | 193.275 | 54.2354 | 1.88327 | 3 | 2 | 24 | 48.77 |
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