C1[C@@H]2C[C@@H]3C[C@@H]1CC(C2)(C3)Nc1nc(N[C@]23C[C@@H]4C[C@@H](C3)C[C@H](C2)C4)nc(n1)N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3 github_2641_2
O1C23C4=C(C=C12)C1=COC(=C4OC3)C1 github_2641 aryl
Oc1ccccc1c2nnco2 BIONET_10A-002 aryl
CC(=O)c1ccc(cc1)n2ccnc2 BIONET_10A-004 aryl
CN(C)/C=C/1\CCNC1=O BIONET_10A-007 hetatm
Cc1ccc(cc1)S(=O)(=O)Oc2ccccc2c3nnco3 BIONET_10A-008 aryl
Clc1ccc(cc1)S(=O)(=O)Oc2ccccc2c3nnco3 BIONET_10A-009 arene
COc1ccc(cc1)S(=O)(=O)Oc2ccccc2c3nnco3 BIONET_10A-010 arene
CN(C)/C=C/N(=O)=O BIONET_10A-011 hetatm
O=S(=O)(Oc1ccccc1c2nnco2)c3ccccc3 BIONET_10A-013 arene
CCO/C=C/1\CCNC1=O BIONET_10A-015 hetatm
O=C1NCCC1/C=C/2\CCNC2=O BIONET_10A-016 ring
Clc1ccc(N/C=C/2\CCNC2=O)cc1 BIONET_10A-017 halide
O=C/1NCC\C1=C/Nc2ccccc2 BIONET_10A-019 pseudo_amine
Cc1ccc(N/C=C/2\CCNC2=O)cc1 BIONET_10A-020 pseudo_amine
COc1ccc(N/C=C/2\CCNC2=O)cc1 BIONET_10A-021 pseudo_amine
FC(F)(F)c1cccc(N/C=C/2\CCNC2=O)c1 BIONET_10A-022 halide
Clc1cccc(N/C=C/2\CCNC2=O)c1 BIONET_10A-023 halide
COc1cccc(N/C=C/2\CCNC2=O)c1 BIONET_10A-025 ring
O=C(Oc1ccccc1c2nnco2)c3ccccc3 BIONET_10A-026 ring
Cc1cccc(c1)C(=O)Oc2ccccc2c3nnco3 BIONET_10A-027 ester
Clc1ccc(cc1)C(=O)Oc2ccccc2c3nnco3 BIONET_10A-028 aryl_halide
O=C(Nc1ccccc1)Oc2ccccc2c3nnco3 BIONET_10A-029 carbonyl
Oc1ccccc1c2nnc3CCCCn23 BIONET_10A-031 hydroxyl
CN1CCN(CC1)c2ccc(cc2)c3ccno3 BIONET_10B-001 amine
CCSC(SCC)C(=O)NC BIONET_10B-003 thioether
Fc1ccccc1n2ncnc2/C=C/c3ccccc3 BIONET_10B-004 aryl_halide
Nc1nccc(n1)c2ccccn2 BIONET_10B-006 aniline_unsubstituted
O=C(Nc1ccccc1)Nc2nccc(n2)c3ccccn3 BIONET_10B-007 carbonyl
CN(C)/C=C/C(=O)c1ccc(Cl)c(c1)N(=O)=O BIONET_10B-008 amine
Clc1ccc(cc1N(=O)=O)c2ccn[nH]2 BIONET_10B-010 aryl_halide
Cc1noc(/C=C/Nc2ccccc2)c1N(=O)=O BIONET_10B-011 enamine
CCOC(CC(=O)NN)OCC BIONET_10B-013 acetal
COC(CC(=O)NNC(=S)Nc1ccccc1)OC BIONET_10B-015 acetal
CCOC(CNC(=O)Nc1ccc(Cl)cc1)OCC BIONET_10B-016 acetal
O=C(Nc1nccc(n1)c2ccccn2)c3ccccc3 BIONET_10B-017 carbonyl
NNc1ncc(cc1C(F)(F)F)C(F)(F)F BIONET_10B-018 alkyl_halide
NNc1cc(cc(n1)C(F)(F)F)C(F)(F)F BIONET_10B-019 alkyl_halide
NNc1cc(nc(c1)C(F)(F)F)C(F)(F)F BIONET_10B-020 alkyl_halide
NNc1cc(c(cn1)C(F)(F)F)C(F)(F)F BIONET_10B-021 hydrazine
COC(Cc1n[nH]c(=S)n1c2ccccc2)OC BIONET_10B-022 ether
C1CN(CCO1)c2n[nH]cc2c3ccccn3 BIONET_10B-023 ether
FC(F)(F)c1cc(NNC(=O)c2c(Cl)cccc2Cl)cc(n1)C(F)(F)F BIONET_10B-029 amide
FC(F)(F)C/1=NNC(=O)\C1=C/NCc2ccccn2 BIONET_10B-031 amine
FC(F)(F)C/1=NNC(=O)\C1=C/NCc2cccnc2 BIONET_10B-032 enamine
FC(F)(F)C/1=NNC(=O)\C1=C/NN2CCOCC2 BIONET_10B-033 enamine
CC/1=NNC(=O)\C1=C/NN2CCOCC2 BIONET_10B-035 ether
CC/1=NNC(=O)\C1=C/NCc2cccs2 BIONET_10B-036 secondary_amine
FC(F)(F)C/1=NNC(=O)\C1=C/NCc2cccs2 BIONET_10B-037 secondary_amine
CCOC(CNC(=O)NC(=O)c1cccnc1)OCC BIONET_10B-040 amide
OC(=O)c1c[nH]c(=O)c2ccccc12 BIONET_10B-046 hydroxyl
O=C/1NN=C(\C1=C\NCc2cccs2)c3ccccc3 BIONET_10B-048 secondary_amine
O=C/1NN=C(\C1=C\NN2CCOCC2)c3ccccc3 BIONET_10B-049 hydrazone
Cc1onc(c1C(=O)N)c2ccccc2 BIONET_10B-051 amide
CCOC(CNC(=O)NC(=O)c1ccncc1)OCC BIONET_10B-052 urea
Cn1ccc2nc3oc4ccccc4c(=O)c3cc2c1=O BIONET_10B-055 alkyl
O=c1n(Cc2ccccc2)ccc3nc4oc5ccccc5c(=O)c4cc13 BIONET_10B-057 alkyl
Cc1onc(c1C#N)c2ccccc2 BIONET_10B-058 nitrile
Cc1noc(/C=C/Nc2cccc(C)c2)c1N(=O)=O BIONET_10B-059 nitro
COc1cccc(N/C=C/c2onc(C)c2N(=O)=O)c1 BIONET_10B-060 nitro
CCOC(CNC(=O)NC(=O)c1ccc(OC)nc1)OCC BIONET_10B-061 urea
Cc1noc(/C=C/Nc2ccc(Cl)cc2)c1N(=O)=O BIONET_10B-062 nitro
Cc1noc(/C=C/Nc2ccc(cc2)C(=O)O)c1N(=O)=O BIONET_10B-063 hydroxyl
Cc1noc(/C=C/Nc2ccc(F)cc2F)c1N(=O)=O BIONET_10B-064 aniline
CCOC(CNC(=O)NC(=O)c1cnccn1)OCC BIONET_10B-065 urea
COC(=O)c1sccc1N/C=C/c2onc(C)c2N(=O)=O BIONET_10B-066 ester
COC(Cc1nnc(SCc2ccccc2)n1c3ccccc3)OC BIONET_10B-067 sulfide
COC(=O)c1cccc(N(=O)=O)c1C BIONET_10B-068 ester
CCOC(CNC(=O)NC(=O)c1cccnc1OC)OCC BIONET_10B-069 alkyl
CNC(=S)NNC(=O)CC(OC)OC BIONET_10B-070 thiocarbonyl
Cc1onc(c1NC(=O)Nc2c(C)onc2c3ccccc3)c4ccccc4 BIONET_10B-073 base
CN(C(=O)Nc1ccc(Cl)cc1)c2c3CCCCc3nn2C BIONET_10B-074 base
CN(c1c2CCCCc2nn1C)S(=O)(=O)c3ccccc3 BIONET_10B-075 sulfonamide
COCC/1=NNC(=O)\C1=C/N(C)C BIONET_10B-079 tertiary_amine
Clc1ccc(NC(=O)c2cnc(Cl)c3ccccc23)cc1 BIONET_10B-083 base
CN(c1c2CCCCc2nn1C)S(=O)(=O)C BIONET_10B-086 sulfonamide
CN(C(=O)c1cnc(Cl)c2ccccc12)c3ccc(Cl)cc3 BIONET_10B-088 charge
CN(C)C(=O)c1cnc(Cl)c2ccccc12 BIONET_10B-089 charge
COCC/1=NNC(=O)\C1=C/Nc2ccccc2 BIONET_10B-090 hydrazone
COCC/1=NNC(=O)\C1=C/Nc2ccc(Cl)cc2 BIONET_10B-091 hydrazone
COCC/1=NNC(=O)\C1=C/Nc2cc(Cl)cc(Cl)c2 BIONET_10B-092 aniline
COCC/1=NNC(=O)\C1=C/Nc2ccc(F)cc2F BIONET_10B-093 aniline
Cc1noc(/C=C/Nc2cc(Cl)ccc2O)c1N(=O)=O BIONET_10B-095 phenol
Cc1noc(/C=C/Nc2cc(Cl)cc(Cl)c2)c1N(=O)=O BIONET_10B-096 alkene
Cc1noc(/C=C/Nc2c(C)cccc2C)c1N(=O)=O BIONET_10B-097 alkene
O=N(=O)c1cccc2c(=O)[nH]ccc12 BIONET_10B-099 charge
COCC/1=NNC(=O)\C1=C/NCc2cccs2 BIONET_10B-100 lactam
COCC/1=NNC(=O)\C1=C/NN2CCOCC2 BIONET_10B-101 lactam
Cc1noc(/C=C/Nc2ccc(C)cc2)c1N(=O)=O BIONET_10B-104 alkene
COc1ccccc1N/C=C/c2onc(C)c2N(=O)=O BIONET_10B-105 nucleophile
CN(C)/C=C/c1onc(c1C#N)c2ccccc2 BIONET_10B-107 tertiary_amine
COCC/1=NNC(=O)\C1=C/NCc2ccccn2 BIONET_10B-108 lactam
COCC/1=NNC(=O)\C1=C/NCc2ccc(Cl)cc2 BIONET_10B-109 nucleophile
COCC/1=NNC(=O)\C1=C/NCc2cccnc2 BIONET_10B-110 nucleophile
COC(Cc1nnc(SCc2ccccc2)n1C)OC BIONET_10B-111 sulfide
CN(C)/C=C(/C#N)\c1cccs1 BIONET_10B-112 tertiary_amine
CN(C)/C=C(/C#N)\c1ccsc1 BIONET_10B-113 nitrile
CSc1cccc(N/C=C/c2onc(C)c2N(=O)=O)c1 BIONET_10B-120 sulfide
Cc1noc(/C=C/Nc2ccc(O)cc2C)c1N(=O)=O BIONET_10B-121 phenol
N=C(NNC(=O)CC#N)c1cccnc1 BIONET_10B-124 imino
CC(C)(C)S(=O)(=O)C(=NNc1ccc(Br)cc1)C#N BIONET_10C-003 sulfone
CC(C)(C)S(=O)(=O)C(=NNc1ccc(C#N)cc1)C#N BIONET_10C-010 sulfone
CC(C)(C)S(=O)(=O)C(=NNc1ccc(cc1)N(=O)=O)C#N BIONET_10C-011 sulfone
CC(C)(C)S(=O)(=O)C(=NNc1ccccc1F)C#N BIONET_10C-012 nitrile
CC(C)(C)S(=O)(=O)C(=NNc1ccc(cc1)S(=O)(=O)N)C#N BIONET_10C-026 sulfonamide
BrCC(=O)CC(=O)Nc1ccccc1 BIONET_10C-033 alkylating_agent
C[N+](C)(CC(=O)c1ccc(Cl)cc1)CC(=O)c2ccc(Cl)cc2 BIONET_10C-036 ketone
CSC(=NC#N)N1CCN(CC1)c2ccccc2 BIONET_10C-047 imino
Nc1n[nH]c(n1)N2CCN(CC2)c3ccccc3 BIONET_10C-054 aniline_unsubstituted
Nc1n[nH]c(n1)N2CCN(CC2)c3ccc(F)cc3 BIONET_10C-055 aniline_unsubstituted
CN(C)/C=C/C(=O)c1ccccc1O BIONET_10C-065 phenol
CON=CCC(=O)c1ccccc1O BIONET_10C-066 ketone
CN(C)/C=C/C(=O)c1ccc(F)cc1 BIONET_10C-067 ketone
CON=CC1C(=O)CCCC1=O BIONET_10C-077 malonic
COC(=O)c1sccc1c2ccc(o2)C(=O)O BIONET_10D-003 carboxylic_acid
C[N+](=CN=C(Nc1ccccc1)SCc2c(Cl)cccc2Cl)C BIONET_10D-013 imino
NNc1ccc2c(cc(nc2n1)C(F)(F)F)C(F)(F)F BIONET_10D-016 hydrazine
Clc1ccccc1Nc2ncc(s2)C(=O)CC(=O)Nc3ccccc3 BIONET_10D-048 malonic
CC(=O)CC(=O)Nc1ccc(Cl)cc1Cl BIONET_10D-050 malonic
CNc1ncc(s1)C(=O)CC(=O)Nc2ccccc2 BIONET_10D-060 acid
OC(=O)CC(=O)Nc1ccc(Cl)cc1 BIONET_10D-061 carboxylic_acid
CC(=O)CC(=O)Nc1ccc(Cl)cc1 BIONET_10D-066 acid
CC(=O)CC(=O)Nc1cccc(c1)C(F)(F)F BIONET_10D-067 acid
COC(=O)c1sccc1c2ccc(COC(=O)Nc3ccc(Cl)cc3)o2 BIONET_10D-075 carbamate
Clc1ccc(Cc2ccc(SCc3ccc(Br)cc3)nn2)c(Cl)c1 BIONET_10D-084 aryl_mono_BrI
ON=CCC(=O)Nc1ccc(Cl)cc1 BIONET_10D-086 oxime
OC(=O)CC(=O)Nc1ccc(OC(F)(F)F)cc1 BIONET_10D-090 carboxylic_acid
ON=CCC(=O)Nc1ccc(Oc2ccccc2)cc1 BIONET_10D-095 oxime
CC1(C)OC(=O)C(=C2C3CC4CC(C3)CC2C4)C(=O)O1 BIONET_10D-500 lactone
NC(=O)CCSSCCC(=O)N BIONET_10D-504 disulfide
CC1(C)OC(=O)C(C(=O)O1)C2(C3CC4CC(C3)CC2C4)c5ccccc5 BIONET_10D-505 lactone
OCC1CC2CCCCN2O1 BIONET_10D-506 alcohol
OC1(C2CC3CC(C2)CC1C3)c4ccccc4NC=O BIONET_10D-509 alcohol
CNC(=O)CCSSCCC(=O)NC BIONET_10D-526 disulfide
O=C(CCSSCCC(=O)NCc1ccccc1)NCc2ccccc2 BIONET_10D-527 disulfide
OC1(C2CC3CC(C2)CC1C3)c4ccccc4NC(=O)C5CC5 BIONET_10D-587 alcohol
CC1(C)CC(=NO)CC2(CC=NO2)C1 BIONET_10E-007 oxime
CN(C)/C=C(\C#N)/C(=C(C#N)C#N)N BIONET_10E-044 primary_amine
FC(F)(F)c1cnc(Oc2cccc(N/C=C/3\OC(=O)c4ccccc34)c2)c(Cl)c1 BIONET_10E-061 lactone
NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O BIONET_10E-344S hydrazine
CNC(=S)NNC(=O)c1cccn(Cc2cccc(c2)C(F)(F)F)c1=O BIONET_10E-347S thiocarbonyl
CNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O BIONET_10E-348S thiocarbonyl
FC(F)(F)c1cccc(Cn2cccc(C(=O)NNC(=S)Nc3ccccc3)c2=O)c1 BIONET_10E-355S thiourea
CNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O BIONET_10E-357S thiourea
CCNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O BIONET_10E-358S thiourea
Clc1ccc(Cn2cc(cc(Cl)c2=O)C(=O)OCC#C)c(Cl)c1 BIONET_10E-369S alkyne
Clc1ccc(C(=O)Oc2cccnc2I)c(Cl)c1 BIONET_10E-955 aryl_mono_BrI
COc1ccc(cc1)C(=O)Oc2cccnc2I BIONET_10E-961 aryl_mono_BrI
Ic1ncccc1OC(=O)Nc2ccc(cc2)N(=O)=O BIONET_10E-967 carbamate
CCNC(=O)Oc1cccnc1I BIONET_10E-968 carbamate
COC(=O)c1ccccc1S(=O)c2snnc2C BIONET_10F-302S sulfoxide
Cc1nnsc1S(=O)c2ccc(Br)cc2 BIONET_10F-331S sulfoxide
Cc1nnsc1S(=O)c2ccc(cc2)C(F)(F)F BIONET_10F-332S sulfoxide
Cn1c(SCC#C)nnc1c2cccn(Cc3ccccc3)c2=O BIONET_10F-349S alkyne
FC(F)(F)c1cccc(c1)S(=O)(=O)Oc2cccc(Oc3ncc(cc3Cl)C(F)(F)F)c2 BIONET_10G-047 sulfonic_ester
Cc1ccc(cc1)S(=O)(=O)Oc2cccc(Oc3ncc(cc3Cl)C(F)(F)F)c2 BIONET_10G-048 sulfonic_ester
OC(=O)c1sccc1S BIONET_10G-306S mercapto
NC1(CCN(Cc2ccccc2)CC1)C(=O)O BIONET_10G-966 primary_amine
BrCC1(OCCO1)c2ccccc2 BIONET_10G-967 ketal
CN(O)/C=C/C(=O)c1ccc(Br)cc1 BIONET_10G-970 hydroxylamine
CSCC(=O)/C(=C\N(C)C)/C#N BIONET_10H-008 thioether
CSCC(=O)/C(=C\Nc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)/C#N BIONET_10H-009 thioether
NNC(=O)C1=NOC2COC3(CCN(CC3)c4ccc(cc4)N(=O)=O)OCC21 BIONET_10H-900 ketal
CN(N/C(=C/C#N)/N)c1ncc(cc1Cl)C(F)(F)F BIONET_10H-912 primary_amine
CC1(OCCO1)c2ccc3noc(c4ccc(Cl)cc4)c3c2 BIONET_10H-927 ketal
Clc1ccc(C2OCC(Br)C(Br)CO2)c(Cl)c1 BIONET_10H-953 alkylating_agent
FC(F)(F)c1cnc(N2CCC3(CC2)OCC(Br)C(Br)CO3)c(Cl)c1 BIONET_10H-954 alkylating_agent
COc1ccc(CNS(=O)(=O)Oc2ccccc2O)cc1OC BIONET_10L-011 sulfonic_ester
O=C1OC(=O)c2ccccc2C1=NNc3ccc(C#N)cc3 BIONET_10L-757 anhydride
Cc1ccccc1CN2C(=O)N(Cc3cccc(c3)C(F)(F)F)C(=O)C2=O BIONET_10M-001 oxalyl
COc1ccc(CN2C(=O)N(Cc3ccccc3C)C(=O)C2=O)cc1OC BIONET_10M-002 oxalyl
Clc1cccc(CN2C(=O)NC(=O)C2=O)c1 BIONET_10M-003 oxalyl
COC(=C(C#N)C#N)/C=C/Nc1ccc(Cl)cc1 BIONET_10M-031 enol_ether
COC(=C(C#N)C#N)/C=C/Nc1ccc(Br)cc1 BIONET_10M-038 enol_ether
COC(=C(C#N)C#N)/C=C/Nc1ccc(I)cc1 BIONET_10M-040 enol_ether
Cc1ccc(C)n1c2ccc(C#Cc3ccc(cc3)n4c(C)ccc4C)cc2 BIONET_10M-709 alkyne
N=[N+]=Nc1ccn(=O)cc1 BIONET_10M-911 azide
CCOC(=O)C(CSCC1CO1)NC(=O)OC(C)(C)C BIONET_10P-010 epoxide
Fc1ccccc1/C=C\2/C(OC(=S)Nc3ccccc3)C4CCN2CC4 BIONET_10P-974 thiocarbamate
Clc1ccc(SC2CC(=O)OC2=O)cc1 BIONET_11D-094 anhydride
Clc1ccc(C(=O)c2c[nH]c(c2)C(=O)N=[N+]=N)c(Cl)c1 BIONET_11E-062 azide
FC(F)(F)c1ccc(NN=C(N=Nc2ccc(cc2)C(F)(F)F)C#N)cc1 BIONET_11F-052 azo
NC(=S)Cc1ccc(s1)C(=O)c2ccc(Cl)cc2 BIONET_11J-013 thioamide
O=C1OC(=O)c2ccccc2C1=NNc3cccc(c3)N(=O)=O BIONET_11L-708 anhydride
CN1c2ccsc2C(=C(C(=S)Nc3ccccc3)S1(=O)=O)O BIONET_11N-406S thioamide
CCOC(=O)C(CS)NC(=O)OCc1ccccc1 BIONET_11P-086 mercapto
Clc1ccc(N=NN2CCC(=O)N2)cc1 BIONET_12A-035 triazine
O=C1CCN(N1)N=Nc2ccccc2 BIONET_12A-036 triazine
Cc1ccc(N=NN2CCC(=O)N2)cc1 BIONET_12A-037 triazine
SC(=NNc1ccccc1)Nc2ccccc2 BIONET_12C-045 mercapto
FC(F)(F)c1ccc(NN=C(N=Nc2ccc(cc2)C(F)(F)F)c3ncc(cc3Cl)C(F)(F)F)cc1 BIONET_12F-026 azo
ClS(=O)(=O)c1ccc(s1)c2csnn2 BIONET_12L-001 sulfonyl_halide
CN1c2ccsc2C(=C(C(=S)Nc3ccc(Cl)cc3)S1(=O)=O)O BIONET_12N-302S thioamide
Clc1ccc(cc1)C2OC2C(=O)c3ccccc3 BIONET_1D-038 epoxide
Clc1ccc(cc1)C(=O)C2OC2c3ccccc3 BIONET_1D-040 epoxide
CC(C)(S)CNc1ncc(cc1Cl)C(F)(F)F BIONET_1J-022 thiol
Cc1ccc(NN=C(N=Nc2ccc(C)cc2)C(=O)Nc3ccc(Cl)cc3)cc1 BIONET_2G-003 azo
ON(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2 BIONET_2G-909 hydroxylamine
FC(F)(F)c1cnc(c(Cl)c1)n2cccc2C(=O)Cl BIONET_2H-005 acid_chloride
FC(F)(F)c1cnc(c(Cl)c1)n2cccc2S(=O)(=O)Cl BIONET_2H-054 sulfonyl_halide
Sc1nc2sccn2c1C=O BIONET_3E-349S thiol
CC(C)(CCOO)Cc1cn(=O)c2ccccc2n1 BIONET_3H-053 peroxide
Sc1snnc1c2ccccc2 BIONET_3H-372S thiol
FC(F)(F)c1cnc(c(Cl)c1)n2cc(C3SCCCS3)c4ccccc24 BIONET_3H-936 dithioacetal
FC(F)(F)c1cc(c2ccc(Oc3ccc(cc3)S(=O)(=O)Cl)nc2n1)C(F)(F)F BIONET_3K-002 sulfonyl_halide
FC(F)(F)c1cnc(C#N)c(N=[N+]=N)c1 BIONET_4G-049 azide
CC1=NN(C(=O)C1C(N(O)c2ccccc2)c3ccccc3)c4ccccc4 BIONET_4J-923 hydroxylamine
CCOC(=O)Oc1cc(N(=O)=O)c(Cl)cc1Cl BIONET_4L-360S carbonate
OC(c1ccncc1)P(=O)(Oc2ccccc2)Oc3ccccc3 BIONET_5G-055 phosphoric_ester
OC(c1ccc(Cl)cc1Cl)P(=O)(Oc2ccccc2)Oc3ccccc3 BIONET_5G-056 phosphoric_ester
OC1CSC(O1)C(=O)O BIONET_6P-110 hemiacetal
OS(=O)(=O)c1ccc(Cc2ncc(cc2Cl)C(F)(F)F)s1 BIONET_7G-062 sulfonic_acid
CN(C)C(=S)Oc1c(C)cc(cc1C)C(=O)CSc2ccc(Cl)cc2 BIONET_7J-349S thiocarbamate
CN(C)C(=S)Oc1c(C)cc(cc1C)C(=O)CSc2cccc(c2)C(F)(F)F BIONET_7J-351S thiocarbamate
Cc1ccc(cc1)c2cc3ccccc3nc2Cl.OS(=O)(=O)O BIONET_7K-383S sulfonic_acid
CCOC(=O)Oc1cc(N)c(Cl)cc1Cl BIONET_7L-324S carbonate
Cc1cc(=O)[nH]c(SCCS(=O)(=O)O)n1 BIONET_7M-824 sulfonic_acid
COP(=O)(OC)C1Sc2ccccc2NC1=O BUTTPARK_26\07-82 phosphoric_ester
Cc1nc(ccc1C(=O)Cl)C(F)(F)F BUTTPARK_27\06-91 acid_chloride
ClC(=O)c1ccno1 BUTTPARK_27\08-42 acid_chloride
Cc1noc(C)c1C(=O)Cl BUTTPARK_27\08-44 acid_halide
Cc1noc(c1C(=O)Cl)C(F)(F)F BUTTPARK_27\08-46 acid_halide
Cc1cc(no1)C(=O)Cl BUTTPARK_27\08-48 acid_halide
NCCSP(=O)(O)O CHEMBRDG_5106736 phosphoric_acid
OCC(O)COP(=O)(O)O CHEMBRDG_5106739 phosphoric_acid
NCCC(O)(P(=O)(O)O)P(=O)(O)O CHEMBRDG_5110414 phosphoric_acid
COC(=O)OC1=C(C(=O)c2ccccc12)c3ccccc3 CHEMBRDG_5117510 carbonate
NC1C(O)OC(CO)C(O)C1O CHEMBRDG_5152335 hemiacetal
CC1(C)CC(=O)C2=C(C1)OC3(O)CC2C4COC3O4 CHEMBRDG_5573964 hemiketal
OCC1OC(O)C(O)C1O CHEMSTAR_CHS_0022416 hemiacetal
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@@H]4CC[C@@](C)(O4)[C@H]5O[C@@H](C[C@H]5C)[C@@H]6O[C@](O)(CO)[C@@H](C)C[C@H]6C)[C@@H]1C CHEMSTAR_CHS_0062621 hemiketal
O=C=NC1CCS(=O)(=O)C1 CHEMSTAR_CHS_0296374 isocyanate
CCOC(=O)C1=C(C)N=C2S/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)/CN2C1c5cccc(OC)c5.C=O CHEMSTAR_CHS_1054457 aldehyde
CCOC(=O)C1=C(C)N=C2S/C(=C\c3ccc(OC)c(OC)c3)/CN2C1c4cccc(OC)c4.C=O CHEMSTAR_CHS_1054529 aldehyde
CCOC(=O)C1=C(C)N=C2S/C(=C\c3c4ccccc4cc5ccccc35)/CN2C1c6cccc(OC)c6.C=O CHEMSTAR_CHS_1054552 aldehyde
CCN(CC)C(=O)O CHEMSTAR_CHS_1120524 carbamic_acid
OOC(=O)CSc1ccc2ccccc2c1 CONTSERV_0286-0071 peroxide
CC(C)C1SCC(C)CS1 CONTSERV_0648-0025 dithioacetal
Fc1cccc(c1)C(=S)Oc2ccccc2 CONTSERV_0700-1648 thioester
S=C/1OC(=C\C1=C/N2CCCCC2)c3ccccc3 CONTSERV_1457-0018 thioester
N/C=C/1\C=C(OC1=S)c2ccccc2 CONTSERV_1457-0022 thioester
C=CCCCC1SCCCS1 CONTSERV_1731-0076 dithioacetal
CC1(C)CC(=O)C2=C(C1)OC3(O)C[C@H]2C4CO[C@@H]3O4 CONTSERV_8001-5632 hemiketal
OOC(C(=O)NN=Cc1c2ccccc2cc3ccccc13)c4ccccc4 CONTSERV_8002-4738 peroxide
Cc1ccc(cc1)S(=O)(=O)CN=C(N=C=S)c2ccccc2 ENAMINE_T0503-2535 isothiocyanate
OC(=O)NCC1OCCc2ccccc12 IBS-NC_STOCK1N-02409 carbamic_acid
CC(C)CCCC(C)CCCC(C)CCCC1(C)COc2c(C)c(OC(=O)[C@@H](Cc3ccccc3)NC(=O)O)c(C)c(C)c2C1 IBS-NC_STOCK1N-10601 carbamic_acid
CC(=C)[C@@H]1CCC2(CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12)N=C=O IBS-NC_STOCK1N-18233 isocyanate
CC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C IBS-NC_STOCK1N-20487 isothiocyanate
CC(=O)OC[C@H]1O[C@H](N=C=S)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1O[C@H]2OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C IBS-NC_STOCK1N-21423 isothiocyanate
OP(=O)(=O)c1[se]c2ccccc2c1Br LABOTEST_LT-2_FE_546 phosphonic_acid
CCSC1=NCCN1.OP(=O)=O LABOTEST_LT-I_Mi_22 phosphonic_acid
CCSC(=N)N.OP(=O)=O LABOTEST_LT-I_Mi_28 phosphonic_acid
BC(=O)N1CCCC1C(=O)OC.CN(C)C SALOR_R277371 organometallic
BC(=O)NCC(=O)OC.CN(C)C SALOR_R277398 organometallic
BC(=O)NCC.CN SALOR_R277428 organometallic
CCc1cc(Br)c(N=C=O)c(Br)c1 SALOR_R288780 isocyanate
c1ncccn1 Test1 pyrimidine
c1ncncc1 Test2 pyrimidine
C1CC=CC1 Test3 cyclopentene
Oc1c(O)c2cccc3ccc4cccc1c4c23 Test4 4,5-dihydroxypyrene
Oc1c(O)c2ccccc2c3ccccc13 Test5 9,10-dihydroxyphenanthrene
c1ccc(cc1)-c2nc3c(ccc4ccccc34)o2 Test6
O1C2=CC=C3C=CC=CC3=C2N=C1C4=CC=CC=C4 Test7
OC1=C(O)c2cccc3ccc4cccc1c4c23 pyrene-4,5-diol
Oc1c(O)c2ccccc2c2ccccc12 9,10-dihydroxyphenanthrene
P(=O)(O)(O)c1cc2c(oc1=O)cccc2 102267
O=C1C(=C[C@@H]2[C@@H](O1)CCCC2)C1CCCCC1 14860
c1cc2c(oc1=O)cccc2 2H-chromen-2-one
c1ccc(cc1)c1nc2c(ccc3ccccc23)o1 2-phenylnaphtho[1,2-d][1,3]oxazole
C1(=C(NC(N[C@@H]1c1ccccc1)=S)C)C(=O)OCC  (R)-ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CC(CCC)CC unspecified chiral
C[C@@H](CCC)CC chiral alkane
C[H]C roger sayle dubious test v2

