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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOCS(=O)(=O)C(O)CN(C)C | CCOCS(=O)(=O)C(O)CN(C)C | true | CCCCC(C)(C)C(C)CC(C)C | 211.283 | 49.9736 | -0.7248 | 5 | 1 | 30 | 66.84 |
|
CC1C=CC=CC2CS(=O)(=O)OC12 | CC1C=CC=CC2CS(=O)(=O)OC12 | true | CC1CCCCC2CC(C)(C)CC12 | O=S1(=O)CC2C=CC=CCC2O1 | 200.259 | 49.5938 | 1.0933 | 3 | 0 | 25 | 43.37 |
COC1=CC(CO)=C(Cl)C(=O)N=N1 | COc1cc(CO)c(Cl)c(=O)nn1 | false | CCC1CCC(C)C(C)C(CC)C1 | O=c1ccccnn1 | 202.597 | 45.7868 | -0.0089 | 5 | 1 | 20 | 72.31 |
NN(C=O)C1=NS(=O)(=O)C2COC12 | NN(C=O)C1=NS(=O)(=O)C2COC12 | true | CCC(C)C1CC(C)(C)C2CCC12 | O=S1(=O)N=CC2OCC21 | 205.195 | 41.9732 | -2.1722 | 5 | 1 | 20 | 102.06 |
CN1C2CCC2ONC(=N)NC1=S | CN1C(=S)NC(=N)NOC2CCC21 | false | CC1CCC2CCC2C(C)C(C)C1 | N=C1NOC2CCC2NC(=S)N1 | 200.267 | 52.2541 | -0.20673 | 3 | 3 | 25 | 60.38 |
CNC(C=C)C1=NC(=NS1)C#CC | C=CC(NC)c1nc(C#CC)ns1 | false | CCCC1CCC(C(CC)CC)C1 | c1ncsn1 | 193.275 | 54.4587 | 1.356 | 4 | 1 | 24 | 37.81 |
NS(=O)(=O)C1N(O)C=NOC11CC1 | NS(=O)(=O)C1N(O)C=NOC12CC2 | false | CC1CCCC2(CC2)C1C(C)(C)C | C1=NOC2(CC2)CN1 | 207.211 | 42.0627 | -1.2017 | 6 | 2 | 22 | 105.22 |
OC1CCS(=O)(=O)C(C=C)C1C=O | C=CC1C(C=O)C(O)CCS1(=O)=O | false | CCC1C(C)CCC(C)(C)C1CC | O=S1(=O)CCCCC1 | 204.247 | 47.9496 | -0.4645 | 4 | 1 | 25 | 71.44 |
CN1N=C(CCO)C2=C1OC(=O)S2 | Cn1nc(CCO)c2sc(=O)oc21 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1oc2[nH]ncc2s1 | 200.219 | 47.9168 | 0.1228 | 6 | 1 | 21 | 68.26 |
CCNC(=O)N1CS(=O)(=O)C2CC12 | CCNC(=O)N1CS(=O)(=O)C2CC21 | false | CCCC(C)C1CC(C)(C)C2CC12 | O=S1(=O)CNC2CC21 | 204.251 | 46.8915 | -0.4553 | 3 | 1 | 25 | 66.48 |
C1OC2=CC#CC3=NC(=CS3)C1=C2 | C1#Cc2nc(cs2)C2=CC(=C1)OC2 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1#Cc2nc(cs2)C2=CC(=C1)OC2 | 187.223 | 51.004 | 1.8057 | 3 | 0 | 18 | 22.12 |
O=CN1OC2=C(N=CS2)C1C1CN1 | O=CN1Oc2scnc2C1C1CN1 | false | CCC1CC2CCCC2C1C1CC1 | c1nc2c(s1)ONC2C1CN1 | 197.219 | 45.1767 | -0.0782 | 5 | 1 | 20 | 64.37 |
C=C1CC(CC2=NC(=O)SN2)=CO1 | C=C1CC(Cc2nc(=O)s[nH]2)=CO1 | false | CC1CCC(CC2CCC(C)C2)C1 | C=C1CC(Cc2nc(=O)s[nH]2)=CO1 | 196.231 | 49.3637 | 1.1918 | 4 | 1 | 21 | 54.98 |
CC1N(C=N)S(=O)(=O)C(C)C1(C)C | CC1N(C=N)S(=O)(=O)C(C)C1(C)C | true | CCC1C(C)C(C)(C)C(C)C1(C)C | O=S1(=O)CCCN1 | 204.295 | 52.2475 | 1.04207 | 3 | 1 | 29 | 61.23 |
CC=C1C=CC2=C1SC(C)=C2CO | CC=C1C=Cc2c1sc(C)c2CO | false | CCC1CCC2C(CC)C(C)CC12 | C=C1C=Cc2ccsc21 | 192.283 | 57.6638 | 2.97892 | 2 | 1 | 25 | 20.23 |
CC1C2CCC(N2)S(=O)(=O)N1C=N | CC1C2CCC(N2)S(=O)(=O)N1C=N | true | CCC1C(C)C2CCC(C2)C1(C)C | O=S1(=O)NCC2CCC1N2 | 203.267 | 48.9502 | -0.29453 | 4 | 2 | 26 | 73.26 |
CC1C2CC(C)OC12S(=O)(=O)C=C | C=CS(=O)(=O)C12OC(C)CC1C2C | false | CCC(C)(C)C12CC(C)CC1C2C | C1CC2CC2O1 | 202.275 | 49.6658 | 1.3157 | 3 | 0 | 27 | 43.37 |
CC(N1CC(=O)C1)C1=C(Cl)C=CS1 | CC(c1sccc1Cl)N1CC(=O)C1 | false | CC1CC(C(C)C2CCCC2C)C1 | O=C1CN(Cc2cccs2)C1 | 215.705 | 54.324 | 2.3472 | 3 | 0 | 23 | 20.31 |
OC(=O)CC1=CN=C2N1SC=C2Cl | O=C(O)Cc1cnc2c(Cl)csn12 | false | CC(C)CC1CCC2C(C)CCC12 | c1cn2sccc2n1 | 216.649 | 49.4188 | 1.6763 | 4 | 1 | 18 | 54.6 |
CC(C)(O)CNC1=C2COC2=NS1 | CC(C)(O)CNc1snc2c1CO2 | false | CC(C)(C)CCC1CCC2CCC21 | c1snc2c1CO2 | 200.263 | 51.2335 | 1.2183 | 5 | 2 | 25 | 54.38 |
CC1C(N1C(N)=S)C1=CNC(=O)N1 | CC1C(c2c[nH]c(=O)[nH]2)N1C(N)=S | false | CC1CCC(C2C(C)C2C(C)C)C1 | O=c1[nH]cc(C2CN2)[nH]1 | 198.251 | 52.2408 | -0.3082 | 2 | 3 | 23 | 77.68 |
CC12CS(=O)(=O)C1(O)CC(C)(C)C2 | CC1(C)CC2(C)CS(=O)(=O)C2(O)C1 | false | CC1(C)CC2(C)CC(C)(C)C2(C)C1 | O=S1(=O)CC2CCCC21 | 204.291 | 49.8586 | 0.9297 | 3 | 1 | 29 | 54.37 |
CC1C=C(C=C)C(=O)CN1C(N)=S | C=CC1=CC(C)N(C(N)=S)CC1=O | false | CCC1CC(C)C(C(C)C)CC1C | O=C1C=CCNC1 | 196.275 | 56.2404 | 0.6156 | 2 | 1 | 25 | 46.33 |
ON1C=C2CC=NN=C2CS1(=O)=O | O=S1(=O)CC2=NN=CCC2=CN1O | false | CC1CC2CCCCC2CC1(C)C | O=S1(=O)CC2=NN=CCC2=CN1 | 201.207 | 46.0393 | -0.2646 | 5 | 1 | 20 | 82.33 |
NN=C1C(=C)CCC=C1S(N)(=O)=O | C=C1CCC=C(S(N)(=O)=O)C1=NN | false | CCC1C(C)CCCC1C(C)(C)C | C=C1CCC=CC1=N | 201.251 | 51.1866 | -0.1765 | 4 | 2 | 24 | 98.54 |
CC#CC1(CNC1)C(O)S(C)(=O)=O | CC#CC1(C(O)S(C)(=O)=O)CNC1 | false | CCCC1(C(C)C(C)(C)C)CCC1 | C1CNC1 | 203.263 | 49.6033 | -1.0377 | 4 | 2 | 26 | 66.4 |
O=S1(=O)COCC(OC11CC1)C#C | C#CC1COCS(=O)(=O)C2(CC2)O1 | false | CCC1CCCC(C)(C)C2(CC2)C1 | O=S1(=O)COCCOC12CC2 | 202.231 | 45.4098 | -0.1026 | 4 | 0 | 23 | 52.6 |
CC1C2COC3=C(N12)C(=O)N(O)S3 | CC1C2COc3sn(O)c(=O)c3N12 | false | CC1CC2CCC3C(C)C3C2C1C | O=c1[nH]sc2c1N1CC1CO2 | 200.219 | 46.9875 | 0.1166 | 6 | 1 | 21 | 54.47 |
CC1C2N(OC3OC=CC123)C(N)=S | CC1C2N(C(N)=S)OC3OC=CC312 | false | CC(C)C1CC2CCCC23C(C)C13 | C1=CC23CC2NOC3O1 | 198.247 | 49.1074 | 0.3519 | 3 | 1 | 23 | 47.72 |
NC(C1=CCOC1)C1=NC(N)=CS1 | Nc1csc(C(N)C2=CCOC2)n1 | false | CC1CCC(C(C)C2CCCC2)C1 | C1=C(Cc2nccs2)COC1 | 197.263 | 52.3568 | 0.6817 | 5 | 2 | 24 | 74.16 |
CC1C2C3=NSN=C3C(=O)C12C#N | CC1C2c3nsnc3C(=O)C12C#N | false | CCC12C(C)C3CCCC3C1C2C | O=C1c2nsnc2C2CC12 | 191.215 | 44.1905 | 0.97768 | 5 | 0 | 18 | 66.64 |
OCC1=C2N(CC1O)C(=S)NC2=O | O=C1NC(=S)N2CC(O)C(CO)=C12 | false | CCC1C(C)CC2C(C)CC(C)C12 | O=C1NC(=S)N2CCC=C12 | 200.219 | 47.5653 | -1.676 | 4 | 3 | 21 | 72.8 |
CC(=CC1=NSC(=O)N1)C(C)(C)C | CC(=Cc1nsc(=O)[nH]1)C(C)(C)C | false | CC1CCC(CC(C)C(C)(C)C)C1 | O=c1[nH]cns1 | 198.291 | 55.8407 | 2.2808 | 3 | 1 | 27 | 45.75 |
C=C1CCCOC2=C1S(=O)(=O)N=C2 | C=C1CCCOC2=C1S(=O)(=O)N=C2 | true | CC1CCCCC2CCC(C)(C)C12 | C=C1CCCOC2=C1S(=O)(=O)N=C2 | 199.231 | 48.7638 | 0.9788 | 3 | 0 | 22 | 55.73 |
O=CC12CC11CNN=CN1C(=S)N2 | O=CC12CC13CNN=CN3C(=S)N2 | false | CCC12CC(C)C3CCCCC31C2 | S=C1NC2CC23CNN=CN13 | 196.235 | 50.2104 | -1.1968 | 4 | 2 | 21 | 56.73 |
O=S1(=O)C2C=CC3CC1OCCN23 | O=S1(=O)C2CC3C=CC1N3CCO2 | false | CC1(C)C2CCCC3C(CCC31)C2 | O=S1(=O)C2CC3C=CC1N3CCO2 | 201.247 | 46.6988 | -0.2723 | 4 | 0 | 24 | 46.61 |
CN=CN1C(=O)SN=C1OC(C)=C | C=C(C)Oc1nsc(=O)n1C=NC | false | CCCC1C(C)CCC1CC(C)C | O=c1[nH]cns1 | 199.235 | 51.63 | 0.7234 | 6 | 0 | 22 | 56.48 |
CC1CC=CCCC11CS(=O)(=O)N1 | CC1CC=CCCC12CS(=O)(=O)N2 | false | CC1CCCCCC12CC(C)(C)C2 | O=S1(=O)CC2(CCC=CCC2)N1 | 201.291 | 51.8085 | 1.0344 | 2 | 1 | 28 | 46.17 |
O=C1NC=C(S1)C1=COC=NC1=O | O=c1[nH]cc(-c2cocnc2=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=c1[nH]cc(-c2cocnc2=O)s1 | 196.187 | 46.7067 | 0.4516 | 5 | 1 | 17 | 75.96 |
CCC(C)(C)CNS(=O)(=O)N(C)O | CCC(C)(C)CNS(=O)(=O)N(C)O | true | CCC(C)(C)CCC(C)(C)C(C)C | 210.299 | 50.544 | 0.578 | 3 | 2 | 31 | 69.64 |
|
OCCON=C1NS(=O)(=O)N2CC12 | O=S1(=O)NC(=NOCCO)C2CN21 | false | CCCCCC1CC(C)(C)C2CC12 | N=C1NS(=O)(=O)N2CC12 | 207.211 | 43.0223 | -2.159 | 5 | 2 | 22 | 91 |
CC1OCC(N)C11NC2=CSC=C12 | CC1OCC(N)C12Nc1cscc12 | false | CC1CCC(C)C12CC1CCCC12 | c1scc2c1NC21CCOC1 | 196.275 | 53.0091 | 1.1149 | 4 | 2 | 25 | 47.28 |
CC1NC(=O)N2CC2C2=C1N=NS2 | CC1NC(=O)N2CC2c2snnc21 | false | CC1CC(C)C2CC2C2CCCC12 | O=C1NCc2nnsc2C2CN12 | 196.235 | 46.3027 | 0.679 | 4 | 1 | 21 | 57.89 |
NS(=O)(=O)N1CCC(C=C)=C1CO | C=CC1=C(CO)N(S(N)(=O)=O)CC1 | false | CCC1CCC(C(C)(C)C)C1CC | C1=CNCC1 | 204.251 | 48.739 | -0.672 | 3 | 2 | 25 | 83.63 |
CN(C)C1(COS1(=O)=O)C(=O)C#C | C#CC(=O)C1(N(C)C)COS1(=O)=O | false | CCC(C)C1(C(C)C)CCC1(C)C | O=S1(=O)CCO1 | 203.219 | 45.1298 | -1.1934 | 5 | 0 | 22 | 63.68 |
OC1C2NC1C1=CCS(=O)(=O)OC21 | O=S1(=O)CC=C2C3NC(C2O1)C3O | false | CC1C2CC1C1CC(C)(C)CCC21 | O=S1(=O)CC=C2C3CC(N3)C2O1 | 203.219 | 43.4613 | -1.6437 | 5 | 2 | 22 | 75.63 |
CC1N(C)C2COCC12S(N)(=O)=O | CC1N(C)C2COCC12S(N)(=O)=O | true | CC1C(C)C2(C(C)(C)C)CCCC12 | C1NC2COCC12 | 206.267 | 47.6702 | -1.2536 | 4 | 1 | 27 | 72.63 |
CS(=O)(=O)CCC=CN=C(N)C#C | C#CC(N)=NC=CCCS(C)(=O)=O | false | CCC(C)CCCCCC(C)(C)C | 200.263 | 53.9232 | -0.0748 | 3 | 1 | 25 | 72.52 |
|
CC(=C)C1=C(N)SC2=C1N=CC2=O | C=C(C)c1c(N)sc2c1N=CC2=O | false | CC(C)C1C(C)CC2C(C)CCC21 | O=C1C=Nc2ccsc21 | 192.243 | 55.9219 | 2.262 | 4 | 1 | 21 | 55.45 |
CC1=CC2OCC1C1=C2SC(O)=C1 | CC1=CC2OCC1c1cc(O)sc12 | false | CC1CC2C3CCC(C(C)C3)C2C1 | C1=CC2OCC1c1ccsc12 | 194.255 | 51.1748 | 2.5685 | 3 | 1 | 23 | 29.46 |
CC12NC(CO)CC1S(=O)(=O)C2O | CC12NC(CO)CC1S(=O)(=O)C2O | true | CCC1CC2C(C)(C)C(C)C2(C)C1 | O=S1(=O)CC2NCCC21 | 207.251 | 45.7461 | -1.7853 | 5 | 3 | 26 | 86.63 |
NS(=O)(=O)C=C1CN=C(C=C)N1O | C=CC1=NCC(=CS(N)(=O)=O)N1O | false | CCC1CCC(CC(C)(C)C)C1C | C=C1CN=CN1 | 203.223 | 47.3147 | -0.5944 | 5 | 2 | 22 | 95.99 |
O=COC1=C(N=CS1)C1=CC=CC1 | O=COc1scnc1C1=CC=CC1 | false | CCCC1CCCC1C1CCCC1 | C1=CCC(c2cscn2)=C1 | 193.227 | 50.54 | 2.0216 | 4 | 0 | 20 | 39.19 |
C1CC#CC2OC3=NSC(CN1)=C23 | C1#CC2Oc3nsc(c32)CNCC1 | false | C1CCCC2CC3CCC(CC1)C23 | C1#CC2Oc3nsc(c32)CNCC1 | 192.243 | 49.5827 | 1.0733 | 4 | 1 | 21 | 34.15 |
CN=C1N(O)CCC=CCS1(=O)=O | CN=C1N(O)CCC=CCS1(=O)=O | true | CCC1C(C)CCCCCC1(C)C | N=C1NCCC=CCS1(=O)=O | 204.251 | 49.3953 | 0.0381 | 4 | 1 | 25 | 69.97 |
COC1=CON2NCS(=O)(=O)N=C12 | COC1=CON2NCS(=O)(=O)N=C12 | true | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)CNN2OC=CC2=N1 | 205.195 | 42.3735 | -1.0746 | 6 | 1 | 20 | 80.23 |
NC1=CSC(=N1)C1NC1CCC=O | Nc1csc(C2NC2CCC=O)n1 | false | CCCCC1CC1C1CCC(C)C1 | c1csc(C2CN2)n1 | 197.263 | 51.4891 | 0.7173 | 5 | 2 | 24 | 77.92 |
CNN1CC(=CS1(=O)=O)C(O)C#C | C#CC(O)C1=CS(=O)(=O)N(NC)C1 | false | CCC(C)C1CC(CC)C(C)(C)C1 | O=S1(=O)C=CCN1 | 202.235 | 47.6083 | -1.3558 | 4 | 2 | 23 | 69.64 |
CC1CNCC(C)C(N)S(=O)(=O)N1 | CC1CNCC(C)C(N)S(=O)(=O)N1 | true | CC1CCCC(C)C(C)C(C)(C)C1 | O=S1(=O)CCCNCCN1 | 207.299 | 51.5266 | -1.1816 | 4 | 3 | 30 | 84.22 |
CCC(N)C=NN1SC(=O)C=C1C | CCC(N)C=Nn1sc(=O)cc1C | false | CCC(C)CCC1CC(C)CC1C | O=c1cc[nH]s1 | 199.279 | 55.4724 | 0.78942 | 5 | 1 | 26 | 60.38 |
CC1(C)CN2CC2C2=C1SC(=O)S2 | CC1(C)CN2CC2c2sc(=O)sc21 | false | CC1CC2C3CC3CC(C)(C)C2C1 | O=c1sc2c(s1)C1CN1CC2 | 213.327 | 55.806 | 1.8177 | 4 | 0 | 24 | 20.08 |
CN1CC=CCC2=C(C1)C(Cl)=CS2 | CN1CC=CCc2scc(Cl)c2C1 | false | CC1CCCCC2CCC(C)C2C1 | C1=CCc2sccc2CNC1 | 213.733 | 58.507 | 2.9456 | 2 | 0 | 25 | 3.24 |
OCC1NC(=S)NCCC11CCC1 | OCC1NC(=S)NCCC12CCC2 | false | CCC1CC(C)CCCC12CCC2 | S=C1NCCC2(CCC2)CN1 | 200.307 | 55.5112 | 0.3854 | 2 | 3 | 29 | 44.29 |
CN(C)C1=CC(C)=C(OC(C)=O)S1 | CC(=O)Oc1sc(N(C)C)cc1C | false | CC(C)CC1CC(C(C)C)CC1C | c1ccsc1 | 199.275 | 54.692 | 2.04782 | 4 | 0 | 26 | 29.54 |
CC12NCC1NC1=C2SC=C1C=C | C=Cc1csc2c1NC1CNC21C | false | CCC1CCC2C1CC1CCC12C | c1cc2c(s1)C1NCC1N2 | 192.287 | 57.1754 | 2.0036 | 3 | 2 | 25 | 24.06 |
C=CC1=CC2CN2S(=O)(=O)ON=C1 | C=CC1=CC2CN2S(=O)(=O)ON=C1 | true | CCC1CCCC(C)(C)C2CC2C1 | O=S1(=O)ON=CC=CC2CN21 | 200.219 | 47.2708 | 0.0438 | 4 | 0 | 21 | 58.74 |
CN1C=NN=CNCC#CS1(=O)=O | CN1C=NN=CNCC#CS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)C#CCNC=NN=CN1 | 200.223 | 49.4455 | -1.2163 | 5 | 1 | 21 | 74.13 |
OC1CS(=O)(=O)CC2(O)C(C#N)C12 | N#CC1C2C(O)CS(=O)(=O)CC12O | false | CCC1C2C(C)CC(C)(C)CC12C | O=S1(=O)CCC2CC2C1 | 203.219 | 42.2034 | -1.72362 | 5 | 2 | 22 | 98.39 |
CC12OC(=C)C(C1N)C1=C2N=NS1 | C=C1OC2(C)c3nnsc3C1C2N | false | CC1CC2(C)C(C)C1C1CCCC12 | C=C1OC2CC1c1snnc12 | 195.247 | 48.2024 | 0.7217 | 5 | 1 | 22 | 61.03 |
C1OC2=C(CC3OC3C#C1)C=NS2 | C1#CC2OC2Cc2cnsc2OC1 | false | C1CCC2CC2CC2CCCC2C1 | C1#CC2OC2Cc2cnsc2OC1 | 193.227 | 47.75 | 0.8488 | 4 | 0 | 20 | 34.65 |
CN=CN=C1ONC=C1S(C)(=O)=O | CN=CN=c1o[nH]cc1S(C)(=O)=O | false | CCCCC1CCCC1C(C)(C)C | N=c1cc[nH]o1 | 203.223 | 46.1475 | -0.43 | 4 | 1 | 22 | 87.79 |
CC(O)C1C2N1N(C)S(=O)(=O)C2=C | C=C1C2C(C(C)O)N2N(C)S1(=O)=O | false | CC(C)C1C2C1C(C)C(C)(C)C2C | C=C1C2CN2NS1(=O)=O | 204.251 | 46.9186 | -0.8761 | 4 | 1 | 25 | 60.62 |
CC1CC(C(=C)C1)C1=CN=C(N)S1 | C=C1CC(C)CC1c1cnc(N)s1 | false | CC1CCC(C2CC(C)CC2C)C1 | C=C1CCCC1c1cncs1 | 194.303 | 56.8054 | 2.795 | 3 | 1 | 27 | 38.91 |
CCNCCC1(CC1C)NC(N)=S | CCNCCC1(NC(N)=S)CC1C | false | CCCCCC1(CC(C)C)CC1C | C1CC1 | 201.339 | 59.5938 | 0.5978 | 2 | 3 | 32 | 50.08 |
OCCC1(CC2=NSC=N2)CCO1 | OCCC1(Cc2ncsn2)CCO1 | false | CCCC1(CC2CCCC2)CCC1 | c1nc(CC2CCO2)ns1 | 200.263 | 48.6158 | 0.6221 | 5 | 1 | 25 | 55.24 |
OC(C#N)C1NNS(=O)(=O)N2CC12 | N#CC(O)C1NNS(=O)(=O)N2CC12 | false | CCC(C)C1CCC(C)(C)C2CC12 | O=S1(=O)NNCC2CN21 | 204.211 | 41.093 | -2.72372 | 5 | 3 | 21 | 105.23 |
NC1C(ON2C=C(Cl)C(Cl)=C12)C#C | C#CC1On2cc(Cl)c(Cl)c2C1N | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2n(c1)OCC2 | 217.055 | 50.5814 | 1.2387 | 3 | 1 | 19 | 40.18 |
CC1=C(Cl)C(C)=C(S1)C(O)CC=C | C=CCC(O)c1sc(C)c(Cl)c1C | false | CCCC(C)C1CC(C)C(C)C1C | c1ccsc1 | 216.733 | 58.5768 | 3.62784 | 2 | 1 | 26 | 20.23 |
N=C(N=C1NC=CO1)C1=NSC=C1 | N=C(N=c1[nH]cco1)c1ccsn1 | false | CC(CC1CCCC1)C1CCCC1 | N=C(N=c1[nH]cco1)c1ccsn1 | 194.219 | 47.5644 | 0.99047 | 4 | 2 | 19 | 78.03 |
OCC1OC(=CC2=NN=CS2)C=C1 | OCC1C=CC(=Cc2nncs2)O1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(=Cc2nncs2)OC1 | 196.231 | 48.9848 | 0.8263 | 5 | 1 | 21 | 55.24 |
COC(=C)N1OS(=O)(=O)CCN=C1 | C=C(OC)N1C=NCCS(=O)(=O)O1 | false | CCC(C)C1CCCCC(C)(C)C1 | O=S1(=O)CCN=CNO1 | 206.223 | 46.2188 | -0.2907 | 6 | 0 | 23 | 68.2 |
CC(=O)N1CS(=O)(=O)CC(O)C=C1 | CC(=O)N1C=CC(O)CS(=O)(=O)C1 | false | CC1CCC(C(C)C)CC(C)(C)C1 | O=S1(=O)CCC=CNC1 | 205.235 | 46.3206 | -0.9046 | 4 | 1 | 24 | 74.68 |
O=S1(=O)CC2C=CC=C2COC=C1 | O=S1(=O)C=COCC2=CC=CC2C1 | false | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)C=COCC2=CC=CC2C1 | 198.243 | 49.5918 | 1.015 | 3 | 0 | 23 | 43.37 |
NCC1CN=C2SNC(=O)N2C=C1 | NCC1C=CN2C(=O)NSC2=NC1 | false | CCC1CCC2CCC(C)C2CC1 | O=C1NSC2=NCCC=CN12 | 198.251 | 51.9481 | 0.118 | 4 | 2 | 23 | 70.72 |
ONS(=O)(=O)C1CC2=CCCC2N1 | O=S(=O)(NO)C1CC2=CCCC2N1 | false | CCC(C)(C)C1CC2CCCC2C1 | C1=C2CCNC2CC1 | 204.251 | 46.4877 | -0.2968 | 4 | 3 | 25 | 78.43 |
NS(=O)(=O)CC1=C(C=NN1O)C#N | N#Cc1cnn(O)c1CS(N)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | c1cn[nH]c1 | 202.195 | 40.9377 | -1.21942 | 6 | 2 | 19 | 122 |
CC=C1C(O)C=C(NC(N)=S)C1=O | CC=C1C(=O)C(NC(N)=S)=CC1O | false | CCC1C(C)CC(CC(C)C)C1C | C=C1CC=CC1=O | 198.247 | 52.7749 | -0.4066 | 3 | 3 | 23 | 75.35 |
CON=CCN(C)S(=O)(=O)C(C)=O | CON=CCN(C)S(=O)(=O)C(C)=O | true | CCCCCC(C)C(C)(C)C(C)C | 208.239 | 47.7318 | -0.5733 | 5 | 0 | 25 | 76.04 |
|
NS(=O)(=O)C(=C)C(CCO)CC#N | C=C(C(CC#N)CCO)S(N)(=O)=O | false | CCCC(CCC)C(C)C(C)(C)C | 204.251 | 47.67 | -0.29912 | 4 | 2 | 25 | 104.18 |
|
OCC=C(CC1=NNSC1=O)C=C | C=CC(=CCO)Cc1n[nH]sc1=O | false | CCCC(CC)CC1CCCC1C | O=c1cn[nH]s1 | 198.247 | 51.8045 | 0.4786 | 4 | 2 | 23 | 65.98 |
CC1C(O)CN1C(=N)C1=CSC=N1 | CC1C(O)CN1C(=N)c1cscn1 | false | CC1CC(C(C)C2CCCC2)C1C | N=C(c1cscn1)N1CCC1 | 197.263 | 51.1175 | 0.53347 | 4 | 2 | 24 | 60.21 |
OCC1CC2CNS(=O)(=O)OCC12 | O=S1(=O)NCC2CC(CO)C2CO1 | false | CCC1CC2CCC(C)(C)CCC12 | O=S1(=O)NCC2CCC2CO1 | 207.251 | 45.0473 | -0.9044 | 4 | 2 | 26 | 75.63 |
CCC1=C(N=CS1)C1(O)C=NN=C1 | CCc1scnc1C1(O)C=NN=C1 | false | CCC1CCCC1C1(C)CCCC1 | C1=NN=CC1c1cscn1 | 195.247 | 52.3728 | 0.9633 | 5 | 1 | 22 | 57.84 |
CCS(=O)(=O)C1CC(=NC)N=CN1 | CCS(=O)(=O)C1CC(=NC)N=CN1 | true | CCC1CCCC(C(C)(C)CC)C1 | N=C1CCNC=N1 | 203.267 | 52.8525 | -0.2029 | 4 | 1 | 26 | 70.89 |
CS(=O)(=O)C12CCC3C1CCCN23 | CS(=O)(=O)C12CCC3C1CCCN32 | false | CC(C)(C)C12CCC3C1CCCC32 | C1CC2C3CCC2N3C1 | 201.291 | 50.0268 | 0.6153 | 3 | 0 | 28 | 37.38 |
NC(=S)N1C(=O)C2NC2(C#C)C1=O | C#CC12NC1C(=O)N(C(N)=S)C2=O | false | CCC12CC1C(C)C(C(C)C)C2C | O=C1NC(=O)C2NC12 | 195.203 | 47.1261 | -2.0574 | 4 | 2 | 18 | 85.34 |
ON1C(C=C)C(=C)C2(CN2)S1(=O)=O | C=CC1C(=C)C2(CN2)S(=O)(=O)N1O | false | CCC1C(C)C(C)(C)C2(CC2)C1C | C=C1CNS(=O)(=O)C12CN2 | 202.235 | 46.404 | -0.5687 | 4 | 2 | 23 | 79.55 |
NC1=NSC(=O)N1CC1(CC1)C#C | C#CC1(Cn2c(N)nsc2=O)CC1 | false | CCC1(CC2C(C)CCC2C)CC1 | O=c1sncn1CC1CC1 | 195.247 | 51.2864 | 0.3004 | 5 | 1 | 22 | 60.91 |
CC1=NSC(C(=C)C=C)=C1C=CO | C=CC(=C)c1snc(C)c1C=CO | false | CCCC1C(C)CCC1C(C)CC | c1cnsc1 | 193.271 | 57.7448 | 3.17942 | 3 | 1 | 24 | 33.12 |
CNC(C1CC1)C1=C(C)C(=N)SN1 | CNC(c1[nH]sc(=N)c1C)C1CC1 | false | CCC(C1CC1)C1CCC(C)C1C | N=c1cc(CC2CC2)[nH]s1 | 197.307 | 53.7861 | 1.53459 | 3 | 3 | 28 | 51.67 |
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