smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(O[C@H]1CS(=O)(=O)C[C@@H]1OS(=O)(=O)c1ccccc1)c1ccccc1	ZINC000002208923	556058163	/nfs/dbraw/zinc/05/81/63/556058163.db2.gz	CXJFKXKGNJXNJE-HOTGVXAUSA-N	0	0	432.497	0.963	40	30		ICEBRN
O=S(=O)(O[C@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccccc1)c1ccccc1	ZINC000002208925	556058352	/nfs/dbraw/zinc/05/83/52/556058352.db2.gz	CXJFKXKGNJXNJE-IYBDPMFKSA-N	0	0	432.497	0.963	40	30		ICEBRN
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)N(C(=O)CSC)C1	ZINC000003838892	560190074	/nfs/dbraw/zinc/19/00/74/560190074.db2.gz	QQXWEQAEWFLMJY-BBWFWOEESA-N	0	0	447.561	0.017	40	30	biogenic,in-vitro	ICEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@@H]1C(=O)N1CCC[C@@H]1C(=O)OC	ZINC000003839096	1072630934	/nfs/dbraw/zinc/63/09/34/1072630934.db2.gz	WFTBGBVURIOCGP-UAGQMJEPSA-N	0	0	431.493	0.257	40	30	biogenic,in-vitro	ICEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O	ZINC000003839140	1072630913	/nfs/dbraw/zinc/63/09/13/1072630913.db2.gz	DAZSYPJONCNDMP-BQFCYCMXSA-N	0	0	447.561	0.682	40	30	biogenic,in-vitro	ICEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000003839158	560190090	/nfs/dbraw/zinc/19/00/90/560190090.db2.gz	BOOQBTGIAVNGPC-JZXOWHBKSA-N	0	0	447.561	0.017	40	30	biogenic,in-vitro	ICEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@@H]1C(=O)N[C@@H](C(=O)OC)C(C)C	ZINC000003839218	560190068	/nfs/dbraw/zinc/19/00/68/560190068.db2.gz	HEZOVIWFBPWVTR-UAGQMJEPSA-N	0	0	433.509	0.407	40	30	biogenic,in-vitro	ICEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1	ZINC000004259592	291316048	/nfs/dbraw/zinc/31/60/48/291316048.db2.gz	FYZHDUZPKMHSBN-RNIPGJKVSA-N	0	0	438.469	0.898	40	30	biogenic,in-vitro	ICEBRN
CCOC(=O)[C@](C#N)(Cc1ccccc1C[C@](C#N)(NC(C)=O)C(=O)OCC)NC(C)=O	ZINC000004748189	556009503	/nfs/dbraw/zinc/00/95/03/556009503.db2.gz	SHPQGAMSKBKSPI-FGZHOGPDSA-N	0	0	442.472	0.695	40	30		ICEBRN
CCOC(=O)[C@@](C#N)(Cc1ccccc1C[C@@](C#N)(NC(C)=O)C(=O)OCC)NC(C)=O	ZINC000004748192	556009534	/nfs/dbraw/zinc/00/95/34/556009534.db2.gz	SHPQGAMSKBKSPI-VXKWHMMOSA-N	0	0	442.472	0.695	40	30		ICEBRN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	ZINC000005000474	568804164	/nfs/dbraw/zinc/80/41/64/568804164.db2.gz	ALTUWMIHRGZALH-VTFRQLMYSA-N	0	0	425.485	0.784	40	30		ICEBRN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	ZINC000005000475	556826110	/nfs/dbraw/zinc/82/61/10/556826110.db2.gz	ALTUWMIHRGZALH-SDLPBTNASA-N	0	0	425.485	0.784	40	30		ICEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4NC=O)[C@@H]3O[C@@H]32)cc1	ZINC000005066630	556031095	/nfs/dbraw/zinc/03/10/95/556031095.db2.gz	LJLCVUZMQYFZSY-SCFUHWHPSA-N	0	0	431.430	0.773	40	30		ICEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3ncnc4NC=O)[C@@H]3O[C@@H]32)cc1	ZINC000005066632	525623577	/nfs/dbraw/zinc/62/35/77/525623577.db2.gz	LJLCVUZMQYFZSY-KDQZPGIASA-N	0	0	431.430	0.773	40	30		ICEBRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	ZINC000005353542	568804403	/nfs/dbraw/zinc/80/44/03/568804403.db2.gz	RPCAPUZHOOCZMO-XOOPZTOQSA-N	0	0	434.441	0.753	40	30		ICEBRN
CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O	ZINC000005464459	562943949	/nfs/dbraw/zinc/94/39/49/562943949.db2.gz	SLYDIPAXCVVRNY-VLINKQCSSA-N	0	0	431.441	0.003	40	30		ICEBRN
COc1ccc(-c2c(C#N)c(N)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	ZINC000005540470	556821869	/nfs/dbraw/zinc/82/18/69/556821869.db2.gz	POBZZJDAVXKLIA-AUIAMIIESA-N	0	0	444.469	0.191	40	30		ICEBRN
COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	ZINC000005540476	556821937	/nfs/dbraw/zinc/82/19/37/556821937.db2.gz	POBZZJDAVXKLIA-BKXFODETSA-N	0	0	444.469	0.191	40	30		ICEBRN
COc1ccc(-c2c(C#N)c(N)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	ZINC000005540480	556821961	/nfs/dbraw/zinc/82/19/61/556821961.db2.gz	POBZZJDAVXKLIA-NTFBLANLSA-N	0	0	444.469	0.191	40	30		ICEBRN
COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	ZINC000005540482	556821883	/nfs/dbraw/zinc/82/18/83/556821883.db2.gz	POBZZJDAVXKLIA-NCOUIZKXSA-N	0	0	444.469	0.191	40	30		ICEBRN
O=C1c2ccccc2C(=O)C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1=CC=C(Cl)Cl	ZINC000005640785	556061359	/nfs/dbraw/zinc/06/13/59/556061359.db2.gz	RRUZUBSQSRFDQC-WXXHYUIPSA-N	0	0	445.251	0.845	40	30		ICEBRN
O=C1c2ccccc2C(=O)C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1=CC=C(Cl)Cl	ZINC000005640786	556061380	/nfs/dbraw/zinc/06/13/80/556061380.db2.gz	RRUZUBSQSRFDQC-MGYSMYSOSA-N	0	0	445.251	0.845	40	30		ICEBRN
O=C1c2ccccc2C(=O)C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=CC=C(Cl)Cl	ZINC000005640787	556061315	/nfs/dbraw/zinc/06/13/15/556061315.db2.gz	RRUZUBSQSRFDQC-ODFXYENQSA-N	0	0	445.251	0.845	40	30		ICEBRN
O=C1c2ccccc2C(=O)C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=CC=C(Cl)Cl	ZINC000005640788	556061355	/nfs/dbraw/zinc/06/13/55/556061355.db2.gz	RRUZUBSQSRFDQC-QFFBLRJASA-N	0	0	445.251	0.845	40	30		ICEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005808716	557849147	/nfs/dbraw/zinc/84/91/47/557849147.db2.gz	XJNBFEOSRVOEOE-IIDPUWFRSA-N	0	0	438.436	0.928	40	30		ICEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000005808717	557849129	/nfs/dbraw/zinc/84/91/29/557849129.db2.gz	XJNBFEOSRVOEOE-QBRBXANFSA-N	0	0	438.436	0.928	40	30		ICEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000005808719	557849122	/nfs/dbraw/zinc/84/91/22/557849122.db2.gz	XJNBFEOSRVOEOE-SALXWAHTSA-N	0	0	438.436	0.928	40	30		ICEBRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000005808721	557849145	/nfs/dbraw/zinc/84/91/45/557849145.db2.gz	XJNBFEOSRVOEOE-OZOVBHBASA-N	0	0	438.436	0.928	40	30		ICEBRN
C#CCNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21	ZINC000008254713	560208053	/nfs/dbraw/zinc/20/80/53/560208053.db2.gz	AGQFZMHIHGIFNF-RYPNDVFKSA-N	0	0	429.420	0.508	40	30	biogenic,in-vitro	ICEBRN
S=C(N/N=C/c1cccnc1)NN1CCN(NC(=S)N/N=C/c2cccnc2)CC1	ZINC000008618709	556193339	/nfs/dbraw/zinc/19/33/39/556193339.db2.gz	CAMCBUSUWHFRMU-JFMUQQRKSA-N	0	0	442.578	0.220	40	30		ICEBRN
C=CCOc1ccc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000008740527	568926953	/nfs/dbraw/zinc/92/69/53/568926953.db2.gz	IBZXNBLIWOXDRM-ZNNQTGNSSA-N	0	0	441.448	0.031	40	30		ICEBRN
C=CCOc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000008740528	568926917	/nfs/dbraw/zinc/92/69/17/568926917.db2.gz	IBZXNBLIWOXDRM-VAKJBMMYSA-N	0	0	441.448	0.031	40	30		ICEBRN
C=CCOc1ccc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000008740529	568927178	/nfs/dbraw/zinc/92/71/78/568927178.db2.gz	IBZXNBLIWOXDRM-NCABFOKASA-N	0	0	441.448	0.031	40	30		ICEBRN
C=CCOc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000008740530	568927195	/nfs/dbraw/zinc/92/71/95/568927195.db2.gz	IBZXNBLIWOXDRM-NOLLGYRCSA-N	0	0	441.448	0.031	40	30		ICEBRN
C=CCn1c(Sc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)nnc1-n1nnc2ccccc21	ZINC000009695162	568819201	/nfs/dbraw/zinc/81/92/01/568819201.db2.gz	CJPAXZPCDVQJEG-UHFFFAOYSA-N	0	0	436.461	0.623	40	30		ICEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(CCC(C)C)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271810	555692740	/nfs/dbraw/zinc/69/27/40/555692740.db2.gz	ONWZAILBZBASBJ-NXJDEMQLSA-N	0	0	449.504	0.052	40	30		ICEBRN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCC(C)C)C1=O	ZINC000010271811	555692773	/nfs/dbraw/zinc/69/27/73/555692773.db2.gz	ONWZAILBZBASBJ-YREXJAHUSA-N	0	0	449.504	0.052	40	30		ICEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(CCC(C)C)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271812	555692770	/nfs/dbraw/zinc/69/27/70/555692770.db2.gz	ONWZAILBZBASBJ-NSRIKREDSA-N	0	0	449.504	0.052	40	30		ICEBRN
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCC(C)C)C1=O	ZINC000010271813	555692689	/nfs/dbraw/zinc/69/26/89/555692689.db2.gz	ONWZAILBZBASBJ-ZUTXYSDDSA-N	0	0	449.504	0.052	40	30		ICEBRN
CCCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	ZINC000012684801	521613524	/nfs/dbraw/zinc/61/35/24/521613524.db2.gz	KBVJJFSGMLDABM-ZOUWJBNWSA-N	0	0	432.571	0.333	40	30		ICEBRN
COCCCn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(N)=O	ZINC000013140195	569311655	/nfs/dbraw/zinc/31/16/55/569311655.db2.gz	WPXGPXDDUVBRQM-OZKBIJRCSA-N	0	0	439.440	0.545	40	30		ICEBRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	ZINC000013455508	518657505	/nfs/dbraw/zinc/65/75/05/518657505.db2.gz	RPCAPUZHOOCZMO-OHPYMEAUSA-N	0	0	434.441	0.753	40	30		ICEBRN
C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCCOC)c1cccnc1	ZINC000013512849	557333871	/nfs/dbraw/zinc/33/38/71/557333871.db2.gz	SKQQUBWIIURKRB-FQEVSTJZSA-N	0	0	446.529	0.878	40	30		ICEBRN
C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCCOC)c1cccnc1	ZINC000013512852	557333813	/nfs/dbraw/zinc/33/38/13/557333813.db2.gz	SKQQUBWIIURKRB-HXUWFJFHSA-N	0	0	446.529	0.878	40	30		ICEBRN
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	ZINC000013660217	520203365	/nfs/dbraw/zinc/20/33/65/520203365.db2.gz	SLYDIPAXCVVRNY-UOWMTANKSA-N	0	0	431.441	0.003	40	30	biogenic,in-vitro	ICEBRN
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O	ZINC000013660219	520203569	/nfs/dbraw/zinc/20/35/69/520203569.db2.gz	SLYDIPAXCVVRNY-IOJULXPLSA-N	0	0	431.441	0.003	40	30	biogenic,in-vitro	ICEBRN
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(OC)cc3)CN21	ZINC000015708473	560096533	/nfs/dbraw/zinc/09/65/33/560096533.db2.gz	DCPGYYIWRJOTLK-JZXOWHBKSA-N	0	0	429.546	0.453	40	30	biogenic,in-vitro	ICEBRN
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1=NNc1ccc([N+](=O)[O-])cc1	ZINC000016189655	556588475	/nfs/dbraw/zinc/58/84/75/556588475.db2.gz	KRIHEAQQKHUYSD-UHFFFAOYSA-N	0	0	447.356	0.662	40	30		ICEBRN
CCOC(=O)[C@](C#N)(Cc1ccccc1C[C@@](C#N)(NC(C)=O)C(=O)OCC)NC(C)=O	ZINC000017286999	521317966	/nfs/dbraw/zinc/31/79/66/521317966.db2.gz	SHPQGAMSKBKSPI-SZPZYZBQSA-N	0	0	442.472	0.695	40	30		ICEBRN
O=CC(O)=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000018153310	556685257	/nfs/dbraw/zinc/68/52/57/556685257.db2.gz	RLYBBDZPHWBFJJ-CKUGKGABSA-N	0	0	448.392	0.444	40	30		ICEBRN
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000019585881	523926860	/nfs/dbraw/zinc/92/68/60/523926860.db2.gz	FSAQGWITNDXBKC-RTWAWAEBSA-N	0	0	436.493	0.897	40	30		ICEBRN
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000019585883	568854626	/nfs/dbraw/zinc/85/46/26/568854626.db2.gz	FSAQGWITNDXBKC-SFTDATJTSA-N	0	0	436.493	0.897	40	30		ICEBRN
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000019585885	568854448	/nfs/dbraw/zinc/85/44/48/568854448.db2.gz	FSAQGWITNDXBKC-NHCUHLMSSA-N	0	0	436.493	0.897	40	30		ICEBRN
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000019585887	523927206	/nfs/dbraw/zinc/92/72/06/523927206.db2.gz	FSAQGWITNDXBKC-LEWJYISDSA-N	0	0	436.493	0.897	40	30		ICEBRN
Cc1ccc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@@H]3O)cc1	ZINC000020504127	525969739	/nfs/dbraw/zinc/96/97/39/525969739.db2.gz	HJSCEMHDBRGMGX-XCDZQEORSA-N	0	0	434.562	0.246	40	30	biogenic,in-vitro	ICEBRN
O=S(=O)(N=C1NCN(CCN2CCOCC2)CN1)c1ccc(Br)cc1	ZINC000022607976	527206386	/nfs/dbraw/zinc/20/63/86/527206386.db2.gz	DCOQWMOOEHXWOR-UHFFFAOYSA-N	0	0	432.344	0.236	40	30		ICEBRN
C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO	ZINC000029049396	563072845	/nfs/dbraw/zinc/07/28/45/563072845.db2.gz	FQYBTYFKOHPWQT-VGSWGCGISA-N	0	0	437.496	0.903	40	30	in-vivo	ICEBRN
O=C1c2c(O)ccc(O)c2C(=O)C(N2CCN(CCOCCO)CC2)=C1Br	ZINC000031853168	556527097	/nfs/dbraw/zinc/52/70/97/556527097.db2.gz	UTAMCDLXCKYXOH-UHFFFAOYSA-N	0	0	441.278	0.710	40	30		ICEBRN
S=C(N/N=C\c1cccnc1)NN1CCN(NC(=S)N/N=C\c2cccnc2)CC1	ZINC000033599937	556566494	/nfs/dbraw/zinc/56/64/94/556566494.db2.gz	CAMCBUSUWHFRMU-JZTLMNBPSA-N	0	0	442.578	0.220	40	30		ICEBRN
S=C(N/N=C/c1cccnc1)NN1CCN(NC(=S)N/N=C\c2cccnc2)CC1	ZINC000033599938	556566560	/nfs/dbraw/zinc/56/65/60/556566560.db2.gz	CAMCBUSUWHFRMU-VOKWCDJLSA-N	0	0	442.578	0.220	40	30		ICEBRN
COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000033907119	557810149	/nfs/dbraw/zinc/81/01/49/557810149.db2.gz	XCUMDFJYLQYYGB-MOSHPQCFSA-N	0	0	444.452	0.908	40	30		ICEBRN
COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000033921389	557810120	/nfs/dbraw/zinc/81/01/20/557810120.db2.gz	VGRHKBLCWMRLDF-MOSHPQCFSA-N	0	0	444.452	0.908	40	30		ICEBRN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	ZINC000033949395	556570185	/nfs/dbraw/zinc/57/01/85/556570185.db2.gz	DRKMHDAKULCOKQ-VPZFNDQJSA-N	0	0	442.424	0.558	40	30	in-vitro	ICEBRN
CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	ZINC000033953895	563085073	/nfs/dbraw/zinc/08/50/73/563085073.db2.gz	SLYDIPAXCVVRNY-VXBYYLFASA-N	0	0	431.441	0.003	40	30		ICEBRN
C=CCn1c2nn(CC(=O)NC(C)C)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000035481497	519271924	/nfs/dbraw/zinc/27/19/24/519271924.db2.gz	UVQFSFVNJDZIRQ-UHFFFAOYSA-N	0	0	426.477	0.660	40	30		ICEBRN
C=CCn1c2nn(CC(=O)NC(C)C)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000035481515	519272275	/nfs/dbraw/zinc/27/22/75/519272275.db2.gz	AXGWMHFVRLOAPE-UHFFFAOYSA-N	0	0	440.504	0.907	40	30		ICEBRN
C=CCn1c2nn(CN(CC(=O)OC)CC(=O)OC)c(=S)n2c2ccccc2c1=O	ZINC000058341287	519271582	/nfs/dbraw/zinc/27/15/82/519271582.db2.gz	FTGDOFCIAFCOTC-UHFFFAOYSA-N	0	0	431.474	0.972	40	30		ICEBRN
COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(Br)c1O	ZINC000059488836	557825846	/nfs/dbraw/zinc/82/58/46/557825846.db2.gz	FGELUUIXLVARKJ-CNHKJKLMSA-N	0	0	437.254	0.893	40	30		ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@@]32CO2)[C@@H]1O	ZINC000067903432	291312855	/nfs/dbraw/zinc/31/28/55/291312855.db2.gz	RLYPFWBODVDUHT-JMOKTHRRSA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@]2(C)[C@H]3C[C@H](O)[C@H](O)[C@@]4(CO4)[C@]3(C)CC[C@@H]2C)[C@@H]1O	ZINC000067903433	291312825	/nfs/dbraw/zinc/31/28/25/291312825.db2.gz	RLYPFWBODVDUHT-SERSDLJWSA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@@]2(C)[C@H](C)CC[C@@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@@]32CO2)[C@@H]1O	ZINC000067903434	291312830	/nfs/dbraw/zinc/31/28/30/291312830.db2.gz	RLYPFWBODVDUHT-KIGUHOQYSA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@]2(C)[C@H]3C[C@H](O)[C@H](O)[C@@]4(CO4)[C@@]3(C)CC[C@@H]2C)[C@@H]1O	ZINC000067903437	291312820	/nfs/dbraw/zinc/31/28/20/291312820.db2.gz	RLYPFWBODVDUHT-OSVNCSDNSA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@]1(C)O	ZINC000085732029	556707262	/nfs/dbraw/zinc/70/72/62/556707262.db2.gz	QGEFLDXKROJGHX-UBWRDIHMSA-N	0	0	433.542	0.671	40	30		ICEBRN
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@]1(C)O	ZINC000085732035	556707248	/nfs/dbraw/zinc/70/72/48/556707248.db2.gz	QGEFLDXKROJGHX-HXCKZQSYSA-N	0	0	433.542	0.671	40	30		ICEBRN
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@@]1(C)O	ZINC000085732037	556707509	/nfs/dbraw/zinc/70/75/09/556707509.db2.gz	QGEFLDXKROJGHX-CUIXTQLXSA-N	0	0	433.542	0.671	40	30		ICEBRN
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@@]1(C)O	ZINC000085732039	556707565	/nfs/dbraw/zinc/70/75/65/556707565.db2.gz	QGEFLDXKROJGHX-AEBNMPFJSA-N	0	0	433.542	0.671	40	30		ICEBRN
COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000085880038	521951065	/nfs/dbraw/zinc/95/10/65/521951065.db2.gz	JSHCIPDYXUVMEC-GXYRGBOOSA-N	0	0	446.408	0.196	40	30	biogenic	ICEBRN
C=CCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC	ZINC000095950373	519152153	/nfs/dbraw/zinc/15/21/53/519152153.db2.gz	MMAKPUMPJSXEOK-MRDKTQAOSA-N	0	0	435.452	0.963	40	30		ICEBRN
CN(C)C(=O)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)O1	ZINC000096144833	569385918	/nfs/dbraw/zinc/38/59/18/569385918.db2.gz	YBOUBWVWBRXPJI-KRWDZBQOSA-N	0	0	429.502	0.922	40	30		ICEBRN
CN(C)C(=O)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)O1	ZINC000096144834	569385881	/nfs/dbraw/zinc/38/58/81/569385881.db2.gz	YBOUBWVWBRXPJI-QGZVFWFLSA-N	0	0	429.502	0.922	40	30		ICEBRN
CCCn1c(=O)/c(=C/c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	ZINC000097993622	557002720	/nfs/dbraw/zinc/00/27/20/557002720.db2.gz	KBVJJFSGMLDABM-XXNLHLTISA-N	0	0	432.571	0.333	40	30		ICEBRN
O=S(=O)(O[C@@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccccc1)c1ccccc1	ZINC000100499069	527261537	/nfs/dbraw/zinc/26/15/37/527261537.db2.gz	CXJFKXKGNJXNJE-HZPDHXFCSA-N	0	0	432.497	0.963	40	30		ICEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	ZINC000100815861	557117811	/nfs/dbraw/zinc/11/78/11/557117811.db2.gz	QXSOYPUOFNJBDA-IBPCWRJOSA-N	0	0	438.476	0.162	40	30		ICEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	ZINC000100815863	557276672	/nfs/dbraw/zinc/27/66/72/557276672.db2.gz	QXSOYPUOFNJBDA-IATJYDTKSA-N	0	0	438.476	0.162	40	30		ICEBRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	ZINC000102797529	518657666	/nfs/dbraw/zinc/65/76/66/518657666.db2.gz	XUMWIQSSHLAZBI-FPKHKBSSSA-N	0	0	434.441	0.753	40	30		ICEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	ZINC000104062355	524022780	/nfs/dbraw/zinc/02/27/80/524022780.db2.gz	QXSOYPUOFNJBDA-DERJNBNXSA-N	0	0	438.476	0.162	40	30		ICEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	ZINC000104062358	557319769	/nfs/dbraw/zinc/31/97/69/557319769.db2.gz	QXSOYPUOFNJBDA-UGYDUONOSA-N	0	0	438.476	0.162	40	30		ICEBRN
O=CC(O)=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102252	557320516	/nfs/dbraw/zinc/32/05/16/557320516.db2.gz	RLYBBDZPHWBFJJ-DGHUXXCMSA-N	0	0	448.392	0.444	40	30		ICEBRN
O=CC(O)=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102256	557320343	/nfs/dbraw/zinc/32/03/43/557320343.db2.gz	RLYBBDZPHWBFJJ-MGUIULOLSA-N	0	0	448.392	0.444	40	30		ICEBRN
O=CC(O)=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102262	557320433	/nfs/dbraw/zinc/32/04/33/557320433.db2.gz	RLYBBDZPHWBFJJ-IOYOZNAKSA-N	0	0	448.392	0.444	40	30		ICEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104189433	557321993	/nfs/dbraw/zinc/32/19/93/557321993.db2.gz	MKEJVRYIFIIRRK-UHFFFAOYSA-N	0	0	427.413	0.262	40	30		ICEBRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	ZINC000104199158	568807351	/nfs/dbraw/zinc/80/73/51/568807351.db2.gz	XUMWIQSSHLAZBI-LXBIIKHCSA-N	0	0	434.441	0.753	40	30		ICEBRN
CC(=O)OCc1ccc[n+](C2=C([O-])C([O-])=C([n+]3cccc(COC(C)=O)c3)C(=O)C2=O)c1	ZINC000104208982	557322258	/nfs/dbraw/zinc/32/22/58/557322258.db2.gz	BMENYQDELYLOHG-UHFFFAOYSA-P	0	0	440.408	0.693	40	30		ICEBRN
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@]1(C)O	ZINC000104213409	557141901	/nfs/dbraw/zinc/14/19/01/557141901.db2.gz	YLESTPBBPINGTA-UZQPVQIHSA-N	0	0	433.542	0.671	40	30		ICEBRN
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@]1(C)O	ZINC000104213415	557141951	/nfs/dbraw/zinc/14/19/51/557141951.db2.gz	YLESTPBBPINGTA-AAGLSEEUSA-N	0	0	433.542	0.671	40	30		ICEBRN
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@@]1(C)O	ZINC000104213421	557141937	/nfs/dbraw/zinc/14/19/37/557141937.db2.gz	YLESTPBBPINGTA-ALNIKVHRSA-N	0	0	433.542	0.671	40	30		ICEBRN
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@@]1(C)O	ZINC000104213426	557141887	/nfs/dbraw/zinc/14/18/87/557141887.db2.gz	YLESTPBBPINGTA-ZBSVRXQISA-N	0	0	433.542	0.671	40	30		ICEBRN
N#Cc1cccc(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000104895848	568905722	/nfs/dbraw/zinc/90/57/22/568905722.db2.gz	OLIUGRYCEKIWMC-QGZVFWFLSA-N	0	0	427.548	0.458	40	30		ICEBRN
N#Cc1cccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000104895852	568905778	/nfs/dbraw/zinc/90/57/78/568905778.db2.gz	OLIUGRYCEKIWMC-KRWDZBQOSA-N	0	0	427.548	0.458	40	30		ICEBRN
Cc1nnc(C(=O)NC(C)(C)C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1	ZINC000114994525	569300136	/nfs/dbraw/zinc/30/01/36/569300136.db2.gz	ZEJGORPKXHJSER-SQFISAMPSA-N	0	0	444.423	0.982	40	30	in-vitro	ICEBRN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@@H](O)C(=O)C(C(N)=O)=C([O-])[C@@H]1[NH+](C)C	ZINC000169289813	556723354	/nfs/dbraw/zinc/72/33/54/556723354.db2.gz	DRKMHDAKULCOKQ-FSPMTTQMSA-N	0	0	442.424	0.558	40	30		ICEBRN
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	ZINC000169299891	556688844	/nfs/dbraw/zinc/68/88/44/556688844.db2.gz	ALTUWMIHRGZALH-OYHXWRSMSA-N	0	0	425.485	0.784	40	30		ICEBRN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	ZINC000169299895	556688821	/nfs/dbraw/zinc/68/88/21/556688821.db2.gz	ALTUWMIHRGZALH-TVPYUFLNSA-N	0	0	425.485	0.784	40	30		ICEBRN
CC(=O)OC[C@@H]1O[C@@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000169747587	556689379	/nfs/dbraw/zinc/68/93/79/556689379.db2.gz	VFQCKFYZNFYLJD-NTZUZEMLSA-N	0	0	428.510	0.993	40	30		ICEBRN
CC(=O)OC[C@H]1O[C@@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000169747588	556689489	/nfs/dbraw/zinc/68/94/89/556689489.db2.gz	VFQCKFYZNFYLJD-UURKPOQGSA-N	0	0	428.510	0.993	40	30		ICEBRN
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000169747589	556689417	/nfs/dbraw/zinc/68/94/17/556689417.db2.gz	VFQCKFYZNFYLJD-RHQZKXFESA-N	0	0	428.510	0.993	40	30		ICEBRN
CC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000169747590	556689474	/nfs/dbraw/zinc/68/94/74/556689474.db2.gz	VFQCKFYZNFYLJD-FVVUREQNSA-N	0	0	428.510	0.993	40	30		ICEBRN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@H]1O	ZINC000199196506	557119264	/nfs/dbraw/zinc/11/92/64/557119264.db2.gz	DRKMHDAKULCOKQ-NZEZWHPISA-N	0	0	442.424	0.558	40	30		ICEBRN
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	ZINC000199410852	557119644	/nfs/dbraw/zinc/11/96/44/557119644.db2.gz	DRKMHDAKULCOKQ-MLZJRGSSSA-N	0	0	442.424	0.558	40	30		ICEBRN
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	ZINC000245227103	569205034	/nfs/dbraw/zinc/20/50/34/569205034.db2.gz	ALTUWMIHRGZALH-BYYSDGHJSA-N	0	0	425.485	0.784	40	30		ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@@]32CO2)[C@@H]1O	ZINC000253388394	291312858	/nfs/dbraw/zinc/31/28/58/291312858.db2.gz	RLYPFWBODVDUHT-BXACOGKZSA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@]32CO2)[C@@H]1O	ZINC000253388395	291312851	/nfs/dbraw/zinc/31/28/51/291312851.db2.gz	RLYPFWBODVDUHT-OQHLBLKASA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@@]32CO2)[C@H]1O	ZINC000253388396	291312843	/nfs/dbraw/zinc/31/28/43/291312843.db2.gz	RLYPFWBODVDUHT-XBMOCOPXSA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2C[C@H](O)[C@H](O)[C@]32CO2)[C@H]1O	ZINC000253388397	291312835	/nfs/dbraw/zinc/31/28/35/291312835.db2.gz	RLYPFWBODVDUHT-YJYOSSEPSA-N	0	0	430.538	0.787	40	30	biogenic,in-vitro	ICEBRN
C[C@H](COC[C@@H](COC[C@H](C)OC[C@@H]1CO1)OC[C@H](C)OC[C@H]1CO1)OC[C@H]1CO1	ZINC000263583979	568737247	/nfs/dbraw/zinc/73/72/47/568737247.db2.gz	HAZWONBCJXKAMF-DTGNRIQCSA-N	0	0	434.526	0.817	40	30		ICEBRN
C[C@H](COC[C@@H](COC[C@H](C)OC[C@@H]1CO1)OC[C@H](C)OC[C@H]1CO1)OC[C@@H]1CO1	ZINC000263583980	568737272	/nfs/dbraw/zinc/73/72/72/568737272.db2.gz	HAZWONBCJXKAMF-KXUZYRSSSA-N	0	0	434.526	0.817	40	30		ICEBRN
C[C@H](COC[C@@H](COC[C@H](C)OC[C@@H]1CO1)OC[C@H](C)OC[C@@H]1CO1)OC[C@@H]1CO1	ZINC000263583981	568737301	/nfs/dbraw/zinc/73/73/01/568737301.db2.gz	HAZWONBCJXKAMF-ORBUVVROSA-N	0	0	434.526	0.817	40	30		ICEBRN
C[C@H](COC[C@@H](COC[C@H](C)OC[C@@H]1CO1)OC[C@H](C)OC[C@@H]1CO1)OC[C@H]1CO1	ZINC000263583982	568737274	/nfs/dbraw/zinc/73/72/74/568737274.db2.gz	HAZWONBCJXKAMF-QJSKAATBSA-N	0	0	434.526	0.817	40	30		ICEBRN
COCc1cc(C)n(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c(=O)c1C#N	ZINC000408600190	569286396	/nfs/dbraw/zinc/28/63/96/569286396.db2.gz	WNBXQFBBJNIDPC-UHFFFAOYSA-N	0	0	440.416	0.912	40	30		ICEBRN
COc1nc(N=NCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC)nc(N2CCOCC2)n1	ZINC000408718441	556141087	/nfs/dbraw/zinc/14/10/87/556141087.db2.gz	OCUAPQOAWNTZCI-RQZCQDPDSA-N	0	0	434.369	0.988	40	30		ICEBRN
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COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(CN(CCC#N)S(C)(=O)=O)o1	ZINC000409128719	556966775	/nfs/dbraw/zinc/96/67/75/556966775.db2.gz	UBFHFPFFMJCILW-ZROIWOOFSA-N	0	0	440.503	0.528	40	30		ICEBRN
CC(C)=NN(CC(=O)CN(N=C(C)C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000575423664	568864492	/nfs/dbraw/zinc/86/44/92/568864492.db2.gz	PQNQQABLVHCJBI-HOTGVXAUSA-N	0	0	434.584	0.325	40	30		ICEBRN
CC(C)=NN(CC(=O)CN(N=C(C)C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000575423666	568864534	/nfs/dbraw/zinc/86/45/34/568864534.db2.gz	PQNQQABLVHCJBI-HZPDHXFCSA-N	0	0	434.584	0.325	40	30		ICEBRN
CC(C)=NN(CC(=O)CN(N=C(C)C)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000575423667	568864432	/nfs/dbraw/zinc/86/44/32/568864432.db2.gz	PQNQQABLVHCJBI-IYBDPMFKSA-N	0	0	434.584	0.325	40	30		ICEBRN
C=CCN(CC(=O)CN(CC=C)[C@@]1(C)CCS(=O)(=O)C1)[C@]1(C)CCS(=O)(=O)C1	ZINC000575424886	568864910	/nfs/dbraw/zinc/86/49/10/568864910.db2.gz	VTAHDRZNXNSCGH-KDURUIRLSA-N	0	0	432.608	0.686	40	30		ICEBRN
C=CCN(CC(=O)CN(CC=C)[C@@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1	ZINC000575424892	568864944	/nfs/dbraw/zinc/86/49/44/568864944.db2.gz	VTAHDRZNXNSCGH-OALUTQOASA-N	0	0	432.608	0.686	40	30		ICEBRN
C=CCN(CC(=O)CN(CC=C)[C@]1(C)CCS(=O)(=O)C1)[C@]1(C)CCS(=O)(=O)C1	ZINC000575424894	568864946	/nfs/dbraw/zinc/86/49/46/568864946.db2.gz	VTAHDRZNXNSCGH-RTBURBONSA-N	0	0	432.608	0.686	40	30		ICEBRN