COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000000641902	14/14/39/263141439	KVWWTCSJLGHLRM-UHFFFAOYSA-N	0	368.842	FD	1.969	0	Anodyne	ref	FDAARN	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	in-vitro
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	ZINC000000901160	33/78/99/219337899	DOUMFZQKYFQNTF-GIZXNFQBSA-N	-1	360.318	FD	1.761	0	Clean	ref	FDCARM	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	aggregator in-vitro biogenic
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O	ZINC000001530922	35/74/68/210357468	XWLUWCNOOVRFPX-UHFFFAOYSA-N	-1	362.278	FD	1.549	2	Anodyne	low	FDAALM	O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CO[P@@](=O)([O-])O	fda
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O	ZINC000001530922	35/74/63/210357463	XWLUWCNOOVRFPX-UHFFFAOYSA-N	-1	362.278	FD	1.549	2	Anodyne	low	FDAALM	O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CO[P@](=O)([O-])O	fda
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O	ZINC000001530922	35/74/56/210357456	XWLUWCNOOVRFPX-UHFFFAOYSA-N	-2	362.278	FD	1.549	0	Anodyne	ref	FDAARL	O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-]	fda
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	ZINC000001545269	23/25/91/518232591	YONLFQNRGZXBBF-ZIAGYGMSSA-N	-2	358.302	FD	1.607	0	Anodyne	ref	FDAARL	O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1	in-vitro
Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1	ZINC000001621282	23/50/40/518235040	HWNUSGNZBAISFM-UHFFFAOYSA-N	-1	365.363	FD	1.743	0	Mild	ref	FDEARM	Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)cc1	in-vitro
O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1	ZINC000001632636	01/54/09/204015409	YONLFQNRGZXBBF-KBPBESRZSA-N	-2	358.302	FD	1.607	0	Anodyne	ref	FDAARL	O=C(O[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1	in-vitro
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	ZINC000003812867	28/02/43/518280243	IPVQLZZIHOAWMC-QXKUPLGCSA-N	-1	368.474	FD	1.941	0	Anodyne	ref	FDAARM	CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC	fda
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000003833821	28/04/39/518280439	OIGNJSKKLXVSLS-VWUMJDOOSA-N	0	360.45	FD	1.558	0	Mild	ref	FDEARN	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	fda
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000003875560	27/92/22/518279222	VHRSUDSXCMQTMA-PJHHCJLFSA-N	0	374.477	FD	1.804	0	Mild	ref	FDEARN	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	fda biogenic
CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O	ZINC000004095696	28/67/85/518286785	DHSUYTOATWAVLW-WFVMDLQDSA-N	-1	358.46	FD	1.433	0	Anodyne	ref	FDAARM	CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	fda
CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC	ZINC000005648561	35/12/61/518351261	IPVQLZZIHOAWMC-YXMSTPNBSA-N	-1	368.474	FD	1.941	0	Anodyne	ref	FDAARM	CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC	 
NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl	ZINC000005843546	35/48/45/518354845	HMEDEBAJARCKCT-UHFFFAOYSA-N	-1	370.847	FD	1.841	3	Anodyne	high	FDAAHM	NS(=O)(=O)c1cc(-c2nn[n-]n2)c(NCc2cccs2)cc1Cl	world
NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl	ZINC000005843546	35/48/38/518354838	HMEDEBAJARCKCT-UHFFFAOYSA-N	-1	370.847	FD	1.841	3	Anodyne	high	FDAAHM	NS(=O)(=O)c1cc(-c2nnn[n-]2)c(NCc2cccs2)cc1Cl	world
NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl	ZINC000005843546	35/48/24/518354824	HMEDEBAJARCKCT-UHFFFAOYSA-N	0	370.847	FD	1.841	0	Anodyne	ref	FDAARN	NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl	world
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000006066702	36/19/29/518361929	GBDXNHBVYAMODG-DEGNENOVSA-N	0	372.461	FD	1.964	0	Anodyne	ref	FDAARN	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	 
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O	ZINC000008214966	46/23/03/518462303	SWOVVKGLGOOUKI-ZHGGVEMFSA-N	0	358.39	FD	1.311	0	Anodyne	ref	FDAARN	CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O	in-vitro biogenic
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	ZINC000013129998	02/53/05/211025305	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	-1	351.409	FD	1.951	0	Anodyne	ref	FDAARM	Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1	fda
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	ZINC000019632927	28/02/85/220280285	RMHMFHUVIITRHF-UHFFFAOYSA-N	1	351.41	FD	1.559	1	Anodyne	mid	FDAAMO	C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	world
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	ZINC000019632927	28/02/77/220280277	RMHMFHUVIITRHF-UHFFFAOYSA-N	0	351.41	FD	1.559	0	Anodyne	ref	FDAARN	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	world
CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O	ZINC000021298457	31/12/05/211311205	AJEMFZRCUKJSES-UHFFFAOYSA-N	0	351.428	FD	1.155	0	Anodyne	ref	FDAARN	CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O	in-vitro
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000021298766	87/05/21/518870521	GBDXNHBVYAMODG-QDBZYVRYSA-N	0	372.461	FD	1.964	0	Anodyne	ref	FDAARN	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	 
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000021984880	88/92/71/518889271	VHRSUDSXCMQTMA-XVHPJBRGSA-N	0	374.477	FD	1.804	0	Anodyne	ref	FDABRN	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	 
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1/C=C/[C@H]1C(=O)OC[C@H]1O	ZINC000021992796	88/87/58/518888758	CKZDDLBOPCFVJG-ZUNKARRISA-N	0	350.455	FD	1.818	0	Mild	ref	FDEBRN	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1/C=C/[C@H]1C(=O)OC[C@H]1O	 
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/[C@H]1C(=O)OC[C@H]1O	ZINC000021992799	88/86/80/518888680	CKZDDLBOPCFVJG-HPSQTEPOSA-N	0	350.455	FD	1.818	0	Mild	ref	FDEARN	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/[C@H]1C(=O)OC[C@H]1O	 
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1/C=C/[C@@H]1C(=O)OC[C@H]1O	ZINC000021992801	15/73/57/210157357	CKZDDLBOPCFVJG-YBNCLBQQSA-N	0	350.455	FD	1.818	0	Mild	ref	FDEBRN	C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1/C=C/[C@@H]1C(=O)OC[C@H]1O	 
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/[C@@H]1C(=O)OC[C@H]1O	ZINC000021992803	88/82/65/518888265	CKZDDLBOPCFVJG-FDXHFEBNSA-N	0	350.455	FD	1.818	0	Mild	ref	FDEARN	C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/[C@@H]1C(=O)OC[C@H]1O	 
COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12	ZINC000038276325	04/06/99/205040699	QZXATCCPQKOEIH-UHFFFAOYSA-N	-1	359.289	FD	1.351	3	Anodyne	high	FDAAHM	COc1ncc(F)c2nc(S(=O)(=O)[N-]c3c(F)cccc3F)nn12	in-vitro
COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12	ZINC000038276325	04/06/92/205040692	QZXATCCPQKOEIH-UHFFFAOYSA-N	0	359.289	FD	1.351	0	Anodyne	ref	FDAARN	COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12	in-vitro
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC(C(=O)OC(C)(C)C)=C1O	ZINC000114221383	76/18/45/524761845	GJDMNJXAKIFNJQ-SFHVURJKSA-N	0	363.366	FD	1.127	0	Anodyne	ref	FDABRN	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC(C(=O)OC(C)(C)C)C1=O	 
C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5	ZINC000252286780	13/08/48/571130848	JVLBPIPGETUEET-MSOXQGRFSA-O	1	356.442	FD	1.67	0	Bother	ref	FDBBRO	C[N@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5	 
C[N@@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5	ZINC000252286782	13/08/65/571130865	JVLBPIPGETUEET-RESYIPQXSA-O	1	356.442	FD	1.67	0	Bother	ref	FDBBRO	C[N@@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5