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(O)C=C(CO)C1=C(N)N=CS1 | CC(O)C=C(CO)c1scnc1N | false | CCC(CC(C)C)C1CCCC1C | c1cscn1 | 200.263 | 53.27 | 0.4818 | 5 | 3 | 25 | 79.37 |
ClC1=C2C(C=CN2N=NC1=N)C#C | C#CC1C=Cn2nnc(=N)c(Cl)c21 | false | CCC1CCC2CCC(C)C(C)C12 | N=c1cc2n(nn1)C=CC2 | 192.609 | 47.7907 | 0.61207 | 4 | 1 | 18 | 54.56 |
CC(=N)N(O)S(=O)(=O)OCC1CC1 | CC(=N)N(O)S(=O)(=O)OCC1CC1 | true | CC(C)C(C)C(C)(C)CCC1CC1 | C1CC1 | 208.239 | 44.622 | 0.34617 | 5 | 2 | 25 | 90.69 |
NCCC1=CC=C(CC(=C)C#C)S1 | C#CC(=C)Cc1ccc(CCN)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 191.299 | 58.7544 | 1.9812 | 2 | 1 | 26 | 26.02 |
CC(O)C1=CN(C)SC1=NN1CC1 | CC(O)c1cn(C)sc1=NN1CC1 | false | CC1CC(CC2CC2)C(C(C)C)C1 | c1cc(=NN2CC2)s[nH]1 | 199.279 | 51.0598 | 0.2712 | 5 | 1 | 26 | 40.53 |
NCC(C=CC1=C(O)SN=N1)C#C | C#CC(C=Cc1nnsc1O)CN | false | CCC(CC)CCC1CCCC1C | c1csnn1 | 195.247 | 51.9852 | 0.465 | 5 | 2 | 22 | 72.03 |
OCC1=CSC=C1C1=CNC(=O)N1 | O=c1[nH]cc(-c2cscc2CO)[nH]1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1[nH]cc(-c2ccsc2)[nH]1 | 196.231 | 50.6492 | 0.9238 | 3 | 3 | 21 | 68.88 |
CC1C2=C(N3CC1(O)C3)C(=N)SN2 | CC1c2[nH]sc(=N)c2N2CC1(O)C2 | false | CC1CCC2C1C1CC(C)(C1)C2C | N=c1s[nH]c2c1N1CC(C2)C1 | 197.263 | 50.1022 | 0.22387 | 4 | 3 | 24 | 63.11 |
C=C1CCC=CC2=CSC=C2OC1 | C=C1CCC=Cc2cscc2OC1 | false | CC1CCCCC2CCCC2CC1 | C=C1CCC=Cc2cscc2OC1 | 192.283 | 57.222 | 3.4901 | 2 | 0 | 25 | 9.23 |
C=CCOC1=NNC(=S)NCCC1 | C=CCOC1=NNC(=S)NCCC1 | true | CCCCC1CCCCC(C)CC1 | S=C1NCCCC=NN1 | 199.279 | 56.5544 | 0.7604 | 3 | 2 | 26 | 45.65 |
CCC1(C)C(C#N)N2C=C(Cl)C=C12 | CCC1(C)c2cc(Cl)cn2C1C#N | false | CCC1C2CC(C)CC2C1(C)CC | c1cc2n(c1)CC2 | 194.665 | 51.735 | 2.88748 | 2 | 0 | 24 | 28.72 |
ClC1=C(ON=C)OC(CC2CN2)=C1 | C=NOc1oc(CC2CN2)cc1Cl | false | CCCC1CC(CC2CC2)CC1C | c1coc(CC2CN2)c1 | 200.625 | 49.3897 | 1.4417 | 4 | 1 | 22 | 56.67 |
CC12C(O)CC1C1NCC1S2(=O)=O | CC12C(O)CC1C1NCC1S2(=O)=O | true | CC1CC2C3CCC3C(C)(C)C12C | O=S1(=O)C2CCC2C2NCC21 | 203.263 | 47.0173 | -1.1053 | 4 | 2 | 26 | 66.4 |
NCC1CC1C1=C(CO)OC(=O)S1 | NCC1CC1c1sc(=O)oc1CO | false | CCC1CC(C)CC1C1CC1CC | O=c1occ(C2CC2)s1 | 201.247 | 48.6802 | 0.2558 | 5 | 2 | 24 | 76.46 |
CC1=CSN=C1CC1=NNC(=O)O1 | Cc1csnc1Cc1n[nH]c(=O)o1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1[nH]nc(Cc2ccsn2)o1 | 197.219 | 46.7807 | 0.71862 | 5 | 1 | 20 | 71.78 |
CC=C(C1CC1)C1=NSN=C1NO | CC=C(c1nsnc1NO)C1CC1 | false | CCC1CCCC1C(CC)C1CC1 | C=C(c1cnsn1)C1CC1 | 197.263 | 51.6932 | 2.1525 | 5 | 2 | 24 | 58.04 |
C(C#CC1CCNC1)C1=NN=NS1 | C(#CC1CCNC1)Cc1nnns1 | false | C1CCC(CCCC2CCCC2)C1 | C(#CC1CCNC1)Cc1nnns1 | 194.263 | 50.1607 | 0.0885 | 5 | 1 | 23 | 50.7 |
NC(=S)NC=NC(C#N)C(=C)CO | C=C(CO)C(C#N)N=CNC(N)=S | false | CCC(C)C(CC)CCCC(C)C | 198.251 | 54.0399 | -0.71142 | 4 | 3 | 23 | 94.43 |
|
OC1CNCC2(CC2)NNS1(=O)=O | O=S1(=O)NNC2(CC2)CNCC1O | false | CC1CCCC2(CC2)CCC1(C)C | O=S1(=O)CCNCC2(CC2)NN1 | 207.255 | 46.0327 | -2.1354 | 5 | 4 | 26 | 90.46 |
CC(=O)C1C2CC1C(O2)S(O)(=O)=O | CC(=O)C1C2CC1C(S(=O)(=O)O)O2 | false | CC(C)C1C2CC1C(C(C)(C)C)C2 | C1OC2CC1C2 | 206.219 | 42.4876 | -0.1758 | 4 | 1 | 23 | 80.67 |
CC1=C(CC#CCN)CS(=O)(=O)N1 | CC1=C(CC#CCN)CS(=O)(=O)N1 | true | CCCCCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 200.263 | 51.0699 | -0.4544 | 3 | 2 | 25 | 72.19 |
CC1CC(N)C1C1=CN(O)C(=O)S1 | CC1CC(N)C1c1cn(O)c(=O)s1 | false | CC1CC(C2C(C)CC2C)CC1C | O=c1[nH]cc(C2CCC2)s1 | 200.263 | 50.2609 | 0.5978 | 5 | 2 | 25 | 68.25 |
ONC(=O)N1CC2C(C=C)N2C1=S | C=CC1C2CN(C(=O)NO)C(=S)N12 | false | CCC(C)C1CC2C(CC)C2C1C | S=C1NCC2CN12 | 199.235 | 49.2342 | -0.0755 | 3 | 2 | 22 | 55.58 |
CC1N=CNC1COS(=O)(=O)CO | CC1N=CNC1COS(=O)(=O)CO | true | CCC(C)(C)CCC1CCCC1C | C1=NCCN1 | 208.239 | 46.8353 | -1.3288 | 6 | 2 | 25 | 87.99 |
NC1=C(C=C(O)S1)C(N)(CO)CO | Nc1sc(O)cc1C(N)(CO)CO | false | CCC(C)(CC)C1CC(C)CC1C | c1ccsc1 | 204.251 | 50.4332 | -0.8255 | 6 | 5 | 25 | 112.73 |
CN1C(=S)NC2C(O)C(N=C12)C#C | C#CC1N=C2C(NC(=S)N2C)C1O | false | CCC1CC2C(C)C(C)CC2C1C | S=C1NC2=NCCC2N1 | 195.247 | 53.3475 | -1.0503 | 3 | 2 | 22 | 47.86 |
O=C1N2N=CSC2=NCCC11CO1 | O=C1N2N=CSC2=NCCC12CO2 | false | CC1C2CCCC2CCCC12CC2 | O=C1N2N=CSC2=NCCC12CO2 | 197.219 | 48.531 | 0.0338 | 5 | 0 | 20 | 57.56 |
CNC(C)C1=C2OCCC2=C(O)S1 | CNC(C)c1sc(O)c2c1OCC2 | false | CCC(C)C1CC(C)C2CCCC21 | c1scc2c1CCO2 | 199.275 | 52.6575 | 1.669 | 4 | 2 | 26 | 41.49 |
CC1=C(N)C(=CS1)N1C=NCC1=N | Cc1scc(N2C=NCC2=N)c1N | false | CC1CCC(C2CCCC2C)C1C | N=C1CN=CN1c1ccsc1 | 194.263 | 57.0331 | 1.46429 | 4 | 2 | 23 | 65.47 |
NNC1=NC(N)=C(C=C)C(O)=C1Cl | C=Cc1c(N)nc(NN)c(Cl)c1O | false | CCC1CC(C)C(CC)C(C)C1C | c1ccncc1 | 200.629 | 53.2253 | 0.9514 | 5 | 4 | 22 | 97.19 |
CCC(=CC(=C)S(=O)(=O)C#C)C#C | C#CC(=CC(=C)S(=O)(=O)C#C)CC | false | CCC(CC)CC(C)C(C)(C)CC | 194.255 | 54.0998 | 1.4752 | 2 | 0 | 23 | 34.14 |
|
CC1NC(=S)NNC2=C(C)SN=C12 | Cc1snc2c1NNC(=S)NC2C | false | CC1CCC2C(C)CCC2C(C)C1 | S=C1NCc2nscc2NN1 | 214.319 | 57.7581 | 1.31712 | 4 | 3 | 23 | 48.98 |
O=S1(=O)CC2CC(C2)COC=CN1 | O=S1(=O)CC2CC(COC=CN1)C2 | false | CC1(C)CCCCCC2CC(C2)C1 | O=S1(=O)CC2CC(COC=CN1)C2 | 203.263 | 48.2285 | 0.4334 | 3 | 1 | 26 | 55.4 |
N=C1OC2=CSN(CCC#C)C2=N1 | C#CCCn1scc2oc(=N)nc1-2 | false | CCCCC1CCC2CC(C)CC12 | N=c1nc2[nH]scc-2o1 | 193.231 | 48.2967 | 1.14517 | 5 | 1 | 20 | 54.81 |
CC(=N)NC(C)(C)C1=CC(=O)NS1 | CC(=N)NC(C)(C)c1cc(=O)[nH]s1 | false | CC(C)CC(C)(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 199.279 | 54.5021 | 1.25827 | 3 | 3 | 26 | 68.74 |
CC1C2=CC=C(CC=CNC1=O)S2 | CC1C(=O)NC=CCc2ccc1s2 | false | CC1CCCCC2CCC(C2)C1C | O=C1Cc2ccc(s2)CC=CN1 | 193.271 | 53.7207 | 2.0376 | 2 | 1 | 24 | 29.1 |
CC12COCCCC11CNC(=S)N21 | CC12COCCCC13CNC(=S)N23 | false | CC1CCC23CCCCCC2(C)C13 | S=C1NCC23CCCOCC2N13 | 198.291 | 53.6287 | 0.498 | 2 | 1 | 27 | 24.27 |
N=C1NC2=C(NSC2=O)C2CC1C2 | N=C1Nc2c([nH]sc2=O)C2CC1C2 | false | CC1CC2C(C)CCC2C2CC1C2 | N=C1Nc2c([nH]sc2=O)C2CC1C2 | 195.247 | 51.7541 | 1.33277 | 3 | 3 | 22 | 68.74 |
CCC1=NSC(C)=C1C(CN)=CC | CC=C(CN)c1c(CC)nsc1C | false | CCC(CC)C1C(C)CCC1CC | c1cnsc1 | 196.319 | 58.9344 | 2.37592 | 3 | 1 | 29 | 38.91 |
CNN1C2C(N)C2C(=C)CS1(=O)=O | C=C1CS(=O)(=O)N(NC)C2C(N)C12 | false | CCC1C2C(C)C2C(C)CC1(C)C | C=C1CS(=O)(=O)NC2CC12 | 203.267 | 49.0789 | -1.3519 | 4 | 2 | 26 | 75.43 |
CN(C=N)C=NCC1=C(N)C=CS1 | CN(C=N)C=NCc1sccc1N | false | CCC(C)CCCC1CCCC1C | c1ccsc1 | 196.279 | 57.4741 | 1.39747 | 4 | 2 | 25 | 65.47 |
CCC(CC)=CC1=C(SN=N1)C#C | C#Cc1snnc1C=C(CC)CC | false | CCC(CC)CC1CCCC1CC | c1csnn1 | 192.287 | 56.403 | 2.7228 | 3 | 0 | 25 | 25.78 |
O=C1NC(CC2OC2CC#C)=NS1 | C#CCC1OC1Cc1nsc(=O)[nH]1 | false | CCCC1CC1CC1CCC(C)C1 | O=c1[nH]c(CC2CO2)ns1 | 196.231 | 48.5497 | 0.1646 | 4 | 1 | 21 | 58.28 |
CNC1C2OC1C1C(C)C2S1(=O)=O | CNC1C2OC1C1C(C)C2S1(=O)=O | true | CCC1C2CC1C1C(C)C2C1(C)C | O=S1(=O)C2CC1C1CC2O1 | 203.263 | 47.1685 | -0.8429 | 4 | 1 | 26 | 55.4 |
NC1C2CC2CC11NC(=S)NC1=N | N=C1NC(=S)NC12CC1CC1C2N | false | CC1CC(C)C2(C1)CC1CC1C2C | N=C1NC(=S)NC12CC1CC1C2 | 196.279 | 53.5165 | -0.45273 | 3 | 4 | 25 | 73.93 |
CC1=NN=C(CCN2CCN=C2)S1 | Cc1nnc(CCN2C=NCC2)s1 | false | CC1CCC(CCC2CCCC2)C1 | C1=NCCN1CCc1nncs1 | 196.279 | 53.282 | 0.73292 | 5 | 0 | 25 | 41.38 |
CCC1(C)CC(C1O)C1=CN=CS1 | CCC1(C)CC(c2cncs2)C1O | false | CCC1(C)CC(C2CCCC2)C1C | c1ncc(C2CCC2)s1 | 197.303 | 53.8768 | 2.4076 | 3 | 1 | 28 | 33.12 |
NC(=N)C1C=CCC2=C1N=C(N)S2 | N=C(N)C1C=CCc2sc(N)nc21 | false | CC1CC2CCCC(C(C)C)C2C1 | C1=CCc2scnc2C1 | 194.263 | 54.0255 | 0.85717 | 4 | 3 | 23 | 88.78 |
CC1NC(=N)OCCN(O)S1(=O)=O | CC1NC(=N)OCCN(O)S1(=O)=O | true | CC1CCCC(C)C(C)(C)C(C)C1 | N=C1NCS(=O)(=O)NCCO1 | 209.227 | 43.6887 | -1.09203 | 5 | 3 | 24 | 102.72 |
N=C1NCC2=C(ON=CN1)SC=C2 | N=C1NC=NOc2sccc2CN1 | false | CC1CCCCC2CCCC2CC1 | N=C1NC=NOc2sccc2CN1 | 196.235 | 51.1411 | 0.69777 | 4 | 3 | 21 | 69.5 |
CC=C(C)C=C(C)NC(=S)N(C)N | CC=C(C)C=C(C)NC(=S)N(C)N | true | CCC(C)CC(C)CC(C)C(C)C | 199.323 | 60.8721 | 1.5364 | 2 | 2 | 30 | 41.29 |
|
CCC#CC(=O)N1C=C(Cl)C=C1O | CCC#CC(=O)n1cc(Cl)cc1O | false | CCCCC(C)C1CC(C)CC1C | c1cc[nH]c1 | 197.621 | 49.8003 | 1.9007 | 3 | 1 | 21 | 42.23 |
CC1NS(=O)(=O)NC=C(C#C)C1=O | C#CC1=CNS(=O)(=O)NC(C)C1=O | false | CCC1CCC(C)(C)CC(C)C1C | O=C1C=CNS(=O)(=O)NC1 | 200.219 | 46.5762 | -1.1013 | 3 | 2 | 21 | 75.27 |
CC12C(O)CC1S(=O)(=O)C=CC2O | CC12C(O)C=CS(=O)(=O)C1CC2O | false | CC1CCC(C)(C)C2CC(C)C12C | O=S1(=O)C=CCC2CCC21 | 204.247 | 46.5854 | -0.5711 | 4 | 2 | 25 | 74.6 |
CC1CC1C1CN(C(N)=S)C(=O)O1 | CC1CC1C1CN(C(N)=S)C(=O)O1 | true | CC(C)C1CC(C2CC2C)CC1C | O=C1NCC(C2CC2)O1 | 200.263 | 51.0314 | 0.7068 | 3 | 1 | 25 | 55.56 |
CC(NS(=O)(=O)CCCC=O)C#C | C#CC(C)NS(=O)(=O)CCCC=O | false | CCCCCC(C)(C)CC(C)CC | 203.263 | 50.5155 | -0.0934 | 3 | 1 | 26 | 63.24 |
|
COC12CNN=C1C(C)=CS2(=O)=O | COC12CNN=C1C(C)=CS2(=O)=O | true | CCC12CCCC1C(C)CC2(C)C | O=S1(=O)C=CC2=NNCC21 | 202.235 | 47.8545 | -0.3795 | 5 | 1 | 23 | 67.76 |
C=CCCC1=NC(=N)N(CC=C)S1 | C=CCCc1nc(=N)n(CC=C)s1 | false | CCCCC1CC(C)C(CCC)C1 | N=c1ncs[nH]1 | 195.291 | 54.6737 | 1.72867 | 4 | 1 | 26 | 41.67 |
OC12CS(=O)(=O)C1(OC(=C)C2)C#N | C=C1CC2(O)CS(=O)(=O)C2(C#N)O1 | false | CCC12CC(C)CC1(C)CC2(C)C | C=C1CC2CS(=O)(=O)C2O1 | 201.203 | 41.9226 | -0.70022 | 5 | 1 | 20 | 87.39 |
CC1=NC=C(OC=CCNC=O)S1 | Cc1ncc(OC=CCNC=O)s1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 198.247 | 50.6857 | 1.09002 | 4 | 1 | 23 | 51.22 |
CC1NS(=O)(=O)C(C)=NOCC1=C | C=C1CON=C(C)S(=O)(=O)NC1C | false | CC1CCCC(C)C(C)(C)CC1C | C=C1CNS(=O)(=O)C=NOC1 | 204.251 | 49.7185 | 0.2141 | 4 | 1 | 25 | 67.76 |
CN(C=O)C1=CN=C(S1)C(=C)C=C | C=CC(=C)c1ncc(N(C)C=O)s1 | false | CCC(C)C1CCC(C(C)CC)C1 | c1cscn1 | 194.259 | 55.812 | 1.9349 | 3 | 0 | 23 | 33.2 |
NC(=S)N1CCC1C(=O)C(=O)C#C | C#CC(=O)C(=O)C1CCN1C(N)=S | false | CCC(C)C(C)C1CCC1C(C)C | C1CNC1 | 196.231 | 50.7434 | -0.9243 | 3 | 1 | 21 | 63.4 |
CN1C=COC2=CSN=C2NC1=S | Cn1ccoc2csnc2[nH]c1=S | false | CC1CCCC2CCCC2CC1C | S=c1[nH]ccoc2csnc2[nH]1 | 213.287 | 53.6697 | 2.40979 | 5 | 1 | 20 | 46.75 |
NC(CC=C)C1OC1C1=CN=CS1 | C=CCC(N)C1OC1c1cncs1 | false | CCCC(C)C1CC1C1CCCC1 | c1ncc(C2CO2)s1 | 196.275 | 52.5174 | 1.4864 | 4 | 1 | 25 | 51.44 |
C1CN(C1)C1C2NC2C2=C1SN=C2 | c1nsc2c1C1NC1C2N1CCC1 | false | C1CC(C2C3CCCC3C3CC32)C1 | c1nsc2c1C1NC1C2N1CCC1 | 193.275 | 50.7097 | 0.9164 | 4 | 1 | 24 | 38.07 |
NC1=CC2=NC=CN2C(=N)C(Cl)=C1 | N=c1c(Cl)cc(N)cc2nccn12 | false | CC1CC(C)C(C)C2CCCC2C1 | N=c1ccccc2nccn12 | 194.625 | 50.4691 | 1.04937 | 4 | 2 | 20 | 67.17 |
CC(CN)=CC1=C(C)C=C(CO)S1 | CC(=Cc1sc(CO)cc1C)CN | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 197.303 | 57.6842 | 1.91082 | 3 | 2 | 28 | 46.25 |
CC1=C2SC=CN2C(C#N)=C1CO | Cc1c(CO)c(C#N)n2ccsc12 | false | CCC1C(C)C2CCCC2C1CC | c1cc2sccn2c1 | 192.243 | 50.6488 | 1.6732 | 4 | 1 | 21 | 48.43 |
CC1C(=O)C(CS1(=O)=O)C#CCO | CC1C(=O)C(C#CCO)CS1(=O)=O | false | CCCCC1CC(C)(C)C(C)C1C | O=C1CCS(=O)(=O)C1 | 202.231 | 46.6076 | -1.0157 | 4 | 1 | 23 | 71.44 |
CNC1=NSC2=C1C1ON=CC1N2 | CNc1nsc2c1C1ON=CC1N2 | false | CCC1CCC2CC3CCCC3C12 | C1=NOC2c3cnsc3NC12 | 196.235 | 51.3894 | 1.036 | 6 | 2 | 21 | 58.54 |
N=CN=C1SC=C(CC#N)N1C=N | N#CCc1csc(=NC=N)n1C=N | false | CCCC1CCC(CCC)C1CC | N=c1[nH]ccs1 | 193.235 | 50.1544 | 0.57862 | 5 | 2 | 20 | 88.78 |
CC1=CN(N=CC=C)C(=S)NC1=C | C=CC=NN1C=C(C)C(=C)NC1=S | false | CCCCC1CC(C)C(C)CC1C | C=C1C=CNC(=S)N1 | 193.275 | 59.1587 | 1.7658 | 2 | 1 | 24 | 27.63 |
OC1=C(C=CS1)C1COCCC1=C | C=C1CCOCC1c1ccsc1O | false | CC1CCCCC1C1CCCC1C | C=C1CCOCC1c1ccsc1 | 196.271 | 53.3008 | 2.5138 | 3 | 1 | 25 | 29.46 |
CC1=C(Cl)C2=C(CC=CC3OC23)O1 | Cc1oc2c(c1Cl)C1OC1C=CC2 | false | CC1CC2CCCC3CC3C2C1C | C1=CC2OC2c2ccoc2C1 | 196.633 | 48.913 | 2.79362 | 2 | 0 | 22 | 25.67 |
NC1=CSN(CCC2CC2O)C1=O | Nc1csn(CCC2CC2O)c1=O | false | CC1CC1CCC1CCC(C)C1C | O=c1ccsn1CCC1CC1 | 200.263 | 51.7222 | 0.2629 | 5 | 2 | 25 | 68.25 |
CC=C(C1NS(=O)(=O)C1C)C(C)=C | C=C(C)C(=CC)C1NS(=O)(=O)C1C | false | CCC(C(C)C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 201.291 | 53.8765 | 1.1989 | 2 | 1 | 28 | 46.17 |
CN(CC(=C)C=C)C1=C(N)N=CS1 | C=CC(=C)CN(C)c1scnc1N | false | CCC(C)CC(C)C1CCCC1C | c1cscn1 | 195.291 | 59.1334 | 1.9037 | 4 | 1 | 26 | 42.15 |
CCC1=CC(COC)=C2SC=NN12 | CCc1cc(COC)c2scnn12 | false | CCCC1CC(CC)C2CCCC12 | c1cc2scnn2c1 | 196.275 | 53.16 | 2.1046 | 4 | 0 | 25 | 26.53 |
CN1C(=O)OCC=C1C1=CSN=C1 | CN1C(=O)OCC=C1c1cnsc1 | false | CC1CCCC(C2CCCC2)C1C | O=C1NC(c2cnsc2)=CCO1 | 196.231 | 49.202 | 1.566 | 4 | 0 | 21 | 42.43 |
O1C=CC(=N1)C1=NC2=C(O1)C=CS2 | c1cc(-c2nc3sccc3o2)no1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1cc(-c2nc3sccc3o2)no1 | 192.199 | 47.383 | 2.5443 | 5 | 0 | 17 | 52.06 |
N#CC1=NC2=C(NC3CCC3O2)S1 | N#Cc1nc2c(s1)NC1CCC1O2 | false | CCC1CC2CC3CCC3CC2C1 | c1nc2c(s1)NC1CCC1O2 | 193.231 | 47.8897 | 1.35008 | 5 | 1 | 20 | 57.94 |
N=C(COC=O)NCC1=NSC=C1 | N=C(COC=O)NCc1ccsn1 | false | CCCCC(C)CCC1CCCC1 | c1cnsc1 | 199.235 | 48.6964 | 0.38297 | 5 | 2 | 22 | 75.07 |
CC=CC1CNC(=S)NNC(=O)N1 | CC=CC1CNC(=S)NNC(=O)N1 | true | CCCC1CCC(C)CCC(C)C1 | O=C1NCCNC(=S)NN1 | 200.267 | 54.0058 | -0.377 | 2 | 4 | 25 | 65.19 |
OC1C(C=CC=O)C1C1=CSC=N1 | O=CC=CC1C(O)C1c1cscn1 | false | CCCCC1C(C)C1C1CCCC1 | c1nc(C2CC2)cs1 | 195.243 | 49.5558 | 0.9725 | 4 | 1 | 22 | 50.19 |
CC(C)N(NC(=S)N(C)O)C(C)=N | CC(=N)N(NC(=S)N(C)O)C(C)C | false | CC(C)C(C)CC(C(C)C)C(C)C | 204.299 | 55.6589 | 0.80447 | 3 | 3 | 29 | 62.59 |
|
O=C1CNC1C#CC1=CSC(=O)N1 | O=C1CNC1C#Cc1csc(=O)[nH]1 | false | CC1CCC(CCC2CCC2C)C1 | O=C1CNC1C#Cc1csc(=O)[nH]1 | 194.215 | 48.6154 | -0.6712 | 4 | 2 | 19 | 61.96 |
CCOC12OCCC1=CCS2(=O)=O | CCOC12OCCC1=CCS2(=O)=O | true | CCCC12CCCC1CCC2(C)C | O=S1(=O)CC=C2CCOC21 | 204.247 | 46.7958 | 0.4518 | 4 | 0 | 25 | 52.6 |
CC(N)(C1CC(=O)O1)C1=NSC=N1 | CC(N)(c1ncsn1)C1CC(=O)O1 | false | CC1CC(C(C)(C)C2CCCC2)C1 | O=C1CC(Cc2ncsn2)O1 | 199.235 | 45.9454 | 0.0275 | 6 | 1 | 22 | 78.1 |
CCC1=CC2=C(Cl)C=C(N)N2C1=C | C=c1c(CC)cc2c(Cl)cc(N)n12 | false | CCC1CC2C(C)CC(C)C2C1C | C=c1ccc2cccn12 | 194.665 | 56.9374 | 1.8665 | 2 | 1 | 24 | 30.43 |
CC1=C(Cl)C2=C(C(NC2)C#C)N1N | C#CC1NCc2c(Cl)c(C)n(N)c21 | false | CCC1CCC2C(C)C(C)C(C)C12 | c1cc2c([nH]1)CNC2 | 195.653 | 52.7431 | 0.94122 | 3 | 2 | 23 | 42.98 |
NC(C1CN1)=C1OC2CC2S1(=O)=O | NC(=C1OC2CC2S1(=O)=O)C1CN1 | false | CC(C1CC1)C1CC2CC2C1(C)C | O=S1(=O)C(=CC2CN2)OC2CC21 | 202.235 | 45.2019 | -1.3281 | 5 | 2 | 23 | 91.33 |
NC1CC2=C(CC=C)SC(C#C)=C12 | C#Cc1sc(CC=C)c2c1C(N)C2 | false | CCCC1CC(CC)C2C(C)CC12 | c1scc2c1CC2 | 189.283 | 56.7874 | 2.0138 | 2 | 1 | 24 | 26.02 |
OC1(CS(=O)(=O)C1C1COC1)C#C | C#CC1(O)CS(=O)(=O)C1C1COC1 | false | CCC1(C)CC(C)(C)C1C1CCC1 | O=S1(=O)CCC1C1COC1 | 202.231 | 45.6666 | -1.2059 | 4 | 1 | 23 | 63.6 |
CN1CCC2=C(CN=CN1)C=CS2 | CN1CCc2sccc2CN=CN1 | false | CC1CCCCC2CCCC2CC1 | C1=NCc2ccsc2CCNN1 | 195.291 | 55.9847 | 1.2689 | 4 | 1 | 26 | 27.63 |
CC12NCC1OC1=C2SC(C=C)=C1 | C=Cc1cc2c(s1)C1(C)NCC1O2 | false | CCC1CC2CC3CCC3(C)C2C1 | c1cc2c(s1)C1NCC1O2 | 193.271 | 54.1807 | 1.9705 | 3 | 1 | 24 | 21.26 |
CC(C)C1C=CC2N1CCS2(=O)=O | CC(C)C1C=CC2N1CCS2(=O)=O | true | CC(C)C1CCC2C1CCC2(C)C | O=S1(=O)CCN2CC=CC21 | 201.291 | 52.0468 | 0.6373 | 3 | 0 | 28 | 37.38 |
CN1CCC(CNC=N)CNC1=S | CN1CCC(CNC=N)CNC1=S | true | CCCCC1CCC(C)C(C)CC1 | S=C1NCCCCN1 | 200.311 | 58.1241 | 0.00927 | 2 | 3 | 29 | 51.15 |
NN=CNOC(C=C)C1=NSC=C1 | C=CC(ONC=NN)c1ccsn1 | false | CCCCCC(CC)C1CCCC1 | c1cnsc1 | 198.251 | 51.9521 | 0.7934 | 5 | 2 | 23 | 72.53 |
N#CC1=CNC2=CNSC2=NOC1 | N#CC1=CNC2=CNSC2=NOC1 | true | CCC1CCCC2CCCC2CC1 | C1=CNC2=CNSC2=NOC1 | 194.219 | 49.0284 | 0.41998 | 6 | 2 | 19 | 69.44 |
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