smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(N)c(C(=O)COC(=O)C2CCN(C=CC(=O)C(F)(F)F)CC2)c(=O)n(C)c1=O	ZINC000003246754	1074478041	/nfs/dbraw/zinc/47/80/41/1074478041.db2.gz	CFMWHPOJARHLFG-VMPITWQZSA-N	0	0	446.382	-0.251	50	30		IBEARN
O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS	ZINC000004706570	556006937	/nfs/dbraw/zinc/00/69/37/556006937.db2.gz	RUDUCNPHDIMQCY-UHFFFAOYSA-N	0	0	432.563	-0.135	50	30		IBEARN
Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(CCO)c2c(=O)[nH]c1=O	ZINC000005318016	556045179	/nfs/dbraw/zinc/04/51/79/556045179.db2.gz	MNQCDUUSRYECSE-UHFFFAOYSA-N	0	0	448.237	-0.054	50	30		IBEARN
Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O	ZINC000005358160	556047685	/nfs/dbraw/zinc/04/76/85/556047685.db2.gz	JCNFZFRQPJRPPK-OUYADRIKSA-N	0	0	437.254	-0.015	50	30	biogenic	IBEARN
Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O	ZINC000005358164	556047615	/nfs/dbraw/zinc/04/76/15/556047615.db2.gz	JCNFZFRQPJRPPK-FISSAEAXSA-N	0	0	437.254	-0.015	50	30	biogenic	IBEARN
COc1cc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)ccc1O	ZINC000008636777	521997065	/nfs/dbraw/zinc/99/70/65/521997065.db2.gz	BQDDVTMGVMIQMR-WOTCEWKYSA-N	0	0	431.409	-0.820	50	30		IBEARN
CCOc1ccccc1C=NNc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008636782	556194714	/nfs/dbraw/zinc/19/47/14/556194714.db2.gz	FUQMJTSHRCAXGW-QDOVLLSLSA-N	0	0	429.437	-0.135	50	30		IBEARN
Nc1ncnc2c1nc(NN=Cc1ccc3c(c1)OCO3)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008636972	556195006	/nfs/dbraw/zinc/19/50/06/556195006.db2.gz	JSYUJLQOWRYIAA-QJEFQHFMSA-N	0	0	429.393	-0.805	50	30		IBEARN
C=CCn1c(SCc2nc(N)nc(N3CCOCC3)n2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000008846335	569479102	/nfs/dbraw/zinc/47/91/02/569479102.db2.gz	YBKOPBFYDARGBZ-UHFFFAOYSA-N	0	0	445.509	-0.484	50	30		IBEARN
COc1cccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	ZINC000008918578	569486277	/nfs/dbraw/zinc/48/62/77/569486277.db2.gz	BCAZVYQDWDEVQV-OHIHDDHQSA-N	0	0	431.409	-0.820	50	30	biogenic	IBEARN
Nc1ncnc2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000008964851	569491247	/nfs/dbraw/zinc/49/12/47/569491247.db2.gz	PXGWMPANXMXQTA-KFFALWPESA-N	0	0	430.381	-0.626	50	30	biogenic	IBEARN
CCOc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000008964853	569491246	/nfs/dbraw/zinc/49/12/46/569491246.db2.gz	MFIJTTBRRAVRGS-JIBKXMJGSA-N	0	0	429.437	-0.135	50	30	biogenic	IBEARN
CCOc1cccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000009113121	569502499	/nfs/dbraw/zinc/50/24/99/569502499.db2.gz	WYBPMXVJKVUEOS-JIBKXMJGSA-N	0	0	429.437	-0.135	50	30		IBEARN
COc1cc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O	ZINC000009317485	569522364	/nfs/dbraw/zinc/52/23/64/569522364.db2.gz	BQDDVTMGVMIQMR-PLCCKCANSA-N	0	0	431.409	-0.820	50	30	biogenic	IBEARN
CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)COC4=O)ccc3N3CCOC[C@@H]32)C1=O	ZINC000009410090	569531262	/nfs/dbraw/zinc/53/12/62/569531262.db2.gz	KJXNOCOFJLBIHT-XMCSSRMMSA-N	0	0	439.424	-0.006	50	30		IBEARN
CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)COC4=O)ccc3N3CCOC[C@H]32)C1=O	ZINC000009410091	523715217	/nfs/dbraw/zinc/71/52/17/523715217.db2.gz	KJXNOCOFJLBIHT-QHIITQONSA-N	0	0	439.424	-0.006	50	30		IBEARN
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1=O	ZINC000009442467	569535553	/nfs/dbraw/zinc/53/55/53/569535553.db2.gz	JYWNTLTYSQQUQZ-UHFFFAOYSA-N	0	0	431.474	-0.169	50	30		IBEARN
CC(C)OC[C@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009445698	569535820	/nfs/dbraw/zinc/53/58/20/569535820.db2.gz	FRYFEQOAYMYWOB-LLVKDONJSA-N	0	0	441.448	-0.023	50	30		IBEARN
CC(C)OC[C@@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009445699	568883406	/nfs/dbraw/zinc/88/34/06/568883406.db2.gz	FRYFEQOAYMYWOB-NSHDSACASA-N	0	0	441.448	-0.023	50	30		IBEARN
CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)C2=O	ZINC000009514238	562972715	/nfs/dbraw/zinc/97/27/15/562972715.db2.gz	MPJBVZKNLCGQHF-FROISVFVSA-N	0	0	441.477	-0.254	50	30	biogenic	IBEARN
Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000009554187	569546810	/nfs/dbraw/zinc/54/68/10/569546810.db2.gz	VGDHNEMIDQJOIQ-KFFALWPESA-N	0	0	430.381	-0.626	50	30	biogenic	IBEARN
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000009576812	518881529	/nfs/dbraw/zinc/88/15/29/518881529.db2.gz	HZLVOKRSXOQUBZ-MRXNPFEDSA-N	0	0	425.463	-0.387	50	30		IBEARN
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000009576815	569548132	/nfs/dbraw/zinc/54/81/32/569548132.db2.gz	HZLVOKRSXOQUBZ-INIZCTEOSA-N	0	0	425.463	-0.387	50	30		IBEARN
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000009577093	518881468	/nfs/dbraw/zinc/88/14/68/518881468.db2.gz	CRALCHKZWBIZQF-MRXNPFEDSA-N	0	0	427.479	-0.141	50	30		IBEARN
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000009577096	569548190	/nfs/dbraw/zinc/54/81/90/569548190.db2.gz	CRALCHKZWBIZQF-INIZCTEOSA-N	0	0	427.479	-0.141	50	30		IBEARN
COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC	ZINC000009635865	569554654	/nfs/dbraw/zinc/55/46/54/569554654.db2.gz	VXUKDVBPBWVORY-SHMWZWEKSA-N	0	0	445.436	-0.517	50	30	biogenic	IBEARN
C=CCOC[C@@H](O)Cn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009849220	569571285	/nfs/dbraw/zinc/57/12/85/569571285.db2.gz	HQNNGUVJHWYNQI-NSHDSACASA-N	0	0	439.432	-0.245	50	30		IBEARN
C=CCOC[C@H](O)Cn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009849221	569571317	/nfs/dbraw/zinc/57/13/17/569571317.db2.gz	HQNNGUVJHWYNQI-LLVKDONJSA-N	0	0	439.432	-0.245	50	30		IBEARN
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1=O	ZINC000010855326	557039984	/nfs/dbraw/zinc/03/99/84/557039984.db2.gz	XBYOQJJXBGPQAY-UHFFFAOYSA-N	0	0	449.464	-0.426	50	30		IBEARN
CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@H](C)O)C[C@H]1C)C2=O	ZINC000012731357	519758263	/nfs/dbraw/zinc/75/82/63/519758263.db2.gz	MPJBVZKNLCGQHF-GBKUIOJHSA-N	0	0	441.477	-0.254	50	30	biogenic	IBEARN
COCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	ZINC000012884307	523791433	/nfs/dbraw/zinc/79/14/33/523791433.db2.gz	UIRHCKHCCUYFKT-UHFFFAOYSA-N	0	0	435.462	-0.741	50	30		IBEARN
C#CCNC(=O)CN(CC(=O)NCC#C)S(=O)(=O)c1ccc(CNC(=O)OCC)cc1	ZINC000013015694	518274612	/nfs/dbraw/zinc/27/46/12/518274612.db2.gz	FYIHIBFBEGRXBH-UHFFFAOYSA-N	0	0	448.501	-0.578	50	30		IBEARN
N#Cc1c2n(c(=O)n(CC(=O)NC(=O)NC[C@@H]3COc4ccccc4O3)c1=O)CCC2	ZINC000013028710	569307325	/nfs/dbraw/zinc/30/73/25/569307325.db2.gz	MVHKCUIUFNSUJU-GFCCVEGCSA-N	0	0	425.401	-0.506	50	30		IBEARN
N#Cc1c2n(c(=O)n(CC(=O)NC(=O)NC[C@H]3COc4ccccc4O3)c1=O)CCC2	ZINC000013028713	569307375	/nfs/dbraw/zinc/30/73/75/569307375.db2.gz	MVHKCUIUFNSUJU-LBPRGKRZSA-N	0	0	425.401	-0.506	50	30		IBEARN
C=CCNC(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000013100713	518907338	/nfs/dbraw/zinc/90/73/38/518907338.db2.gz	JIECTIIJXHIXER-UHFFFAOYSA-N	0	0	426.451	-0.132	50	30		IBEARN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@]3(F)C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12	ZINC000013736651	556297857	/nfs/dbraw/zinc/29/78/57/556297857.db2.gz	IVKLAIFRVOXISN-ZOXAZNRXSA-N	0	0	432.404	-0.414	50	30		IBEARN
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000016559462	568830089	/nfs/dbraw/zinc/83/00/89/568830089.db2.gz	SAGDJBNEPHQKNT-OAHLLOKOSA-N	0	0	442.515	-0.210	50	30		IBEARN
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)c1	ZINC000016559464	568829926	/nfs/dbraw/zinc/82/99/26/568829926.db2.gz	SAGDJBNEPHQKNT-HNNXBMFYSA-N	0	0	442.515	-0.210	50	30		IBEARN
C#CCNC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000019800807	568855329	/nfs/dbraw/zinc/85/53/29/568855329.db2.gz	NLVPOGMMACGFEW-NQNKBUKLSA-N	0	0	428.394	-0.998	50	30		IBEARN
N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	ZINC000020059763	526459795	/nfs/dbraw/zinc/45/97/95/526459795.db2.gz	ZNHFZYGVRLDECM-UHFFFAOYSA-N	0	0	428.536	-0.073	50	30		IBEARN
C=CCNC(=O)CN1CCN([C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	ZINC000022013910	518889979	/nfs/dbraw/zinc/88/99/79/518889979.db2.gz	HZUVSUWHMUJMRO-MRXNPFEDSA-N	0	0	437.566	-0.699	50	30		IBEARN
C=CCNC(=O)CN1CCN([C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	ZINC000022013914	518889597	/nfs/dbraw/zinc/88/95/97/518889597.db2.gz	HZUVSUWHMUJMRO-INIZCTEOSA-N	0	0	437.566	-0.699	50	30		IBEARN
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1=O	ZINC000022068825	519163785	/nfs/dbraw/zinc/16/37/85/519163785.db2.gz	GSFORFUBDICTIQ-UHFFFAOYSA-N	0	0	427.461	-0.552	50	30		IBEARN
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1=O	ZINC000023103806	557000598	/nfs/dbraw/zinc/00/05/98/557000598.db2.gz	OIVVAUGENGVOFS-UHFFFAOYSA-N	0	0	443.485	-0.250	50	30		IBEARN
N#CC1(NC(=O)CN(CCO)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CCCC1	ZINC000023357450	526433881	/nfs/dbraw/zinc/43/38/81/526433881.db2.gz	JWSMVUDYWBWIBT-UHFFFAOYSA-N	0	0	426.477	-0.082	50	30		IBEARN
N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@@H]1CCCO1	ZINC000025387179	563027426	/nfs/dbraw/zinc/02/74/26/563027426.db2.gz	VJGHTHNBTCVFIE-NSHDSACASA-N	0	0	427.465	-0.475	50	30		IBEARN
N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3C[C@H]1CCCO1	ZINC000025387184	563027439	/nfs/dbraw/zinc/02/74/39/563027439.db2.gz	VJGHTHNBTCVFIE-LLVKDONJSA-N	0	0	427.465	-0.475	50	30		IBEARN
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1=O	ZINC000025521441	568862067	/nfs/dbraw/zinc/86/20/67/568862067.db2.gz	CSPLPUIPWMJWIK-UHFFFAOYSA-N	0	0	449.489	-0.567	50	30		IBEARN
O=C(/C=C/C1(O)C=CC(=O)C=C1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031165470	563083150	/nfs/dbraw/zinc/08/31/50/563083150.db2.gz	KQIQKULTIAJZKL-VHFDLOJPSA-N	0	0	434.397	-0.896	50	30	biogenic,in-vitro	IBEARN
COC(=O)Cc1csc(NC(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)n1	ZINC000032804029	556367787	/nfs/dbraw/zinc/36/77/87/556367787.db2.gz	CFMAJBAKROCSPP-UHFFFAOYSA-N	0	0	425.511	-0.077	50	30		IBEARN
CCCN1C/C(=C/c2cn(C)c(=O)n(C)c2=O)C(=O)/C(=C\c2cn(C)c(=O)n(C)c2=O)C1	ZINC000032902969	556541823	/nfs/dbraw/zinc/54/18/23/556541823.db2.gz	ZHIXBLPACIIXFW-SFGFDRCGSA-N	0	0	441.488	-0.757	50	30		IBEARN
Cn1c(N)c(C(=O)COC(=O)C2CCN(C=CC(=O)C(F)(F)F)CC2)c(=O)n(C)c1=O	ZINC000033669528	1072854482	/nfs/dbraw/zinc/85/44/82/1072854482.db2.gz	CFMWHPOJARHLFG-YVMONPNESA-N	0	0	446.382	-0.251	50	30		IBEARN
CN1CCN(S(=O)(=O)N2CCN(CC(=O)NC3(C#N)CCCCCC3)CC2)CC1	ZINC000059385470	523914685	/nfs/dbraw/zinc/91/46/85/523914685.db2.gz	NMTRMKHAHKUFHA-UHFFFAOYSA-N	0	0	426.587	-0.171	50	30		IBEARN
C#CCNS(=O)(=O)c1cccc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000084310227	568797046	/nfs/dbraw/zinc/79/70/46/568797046.db2.gz	KATDDYRTKVUHIP-UHFFFAOYSA-N	0	0	445.457	-0.798	50	30		IBEARN
CCCN1C/C(=C\c2cn(C)c(=O)n(C)c2=O)C(=O)/C(=C\c2cn(C)c(=O)n(C)c2=O)C1	ZINC000096947632	519842024	/nfs/dbraw/zinc/84/20/24/519842024.db2.gz	ZHIXBLPACIIXFW-DJJIWSAGSA-N	0	0	441.488	-0.757	50	30		IBEARN
CCCN1C/C(=C\c2cn(C)c(=O)n(C)c2=O)C(=O)/C(=C/c2cn(C)c(=O)n(C)c2=O)C1	ZINC000096947634	557010582	/nfs/dbraw/zinc/01/05/82/557010582.db2.gz	ZHIXBLPACIIXFW-VOMDNODZSA-N	0	0	441.488	-0.757	50	30		IBEARN
O=C(CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000100008530	526522836	/nfs/dbraw/zinc/52/28/36/526522836.db2.gz	OPGNUERFYQLUNP-UHFFFAOYSA-N	0	0	444.393	-0.969	50	30		IBEARN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)[C@H]3C[C@@H]12	ZINC000252694700	569211009	/nfs/dbraw/zinc/21/10/09/569211009.db2.gz	OLTZZXRGVSYTGW-DWLQYFASSA-N	0	0	427.538	-0.332	50	30	biogenic	IBEARN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)[C@H]3C[C@@H]12	ZINC000252694701	569211025	/nfs/dbraw/zinc/21/10/25/569211025.db2.gz	OLTZZXRGVSYTGW-IIXPKSJRSA-N	0	0	427.538	-0.332	50	30	biogenic	IBEARN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3C[C@@H]12	ZINC000252694702	569210994	/nfs/dbraw/zinc/21/09/94/569210994.db2.gz	OLTZZXRGVSYTGW-VVHGTTFTSA-N	0	0	427.538	-0.332	50	30	biogenic	IBEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	ZINC000253496357	569283202	/nfs/dbraw/zinc/28/32/02/569283202.db2.gz	STHKNNLRWCJMPL-AKQAHRFJSA-N	0	0	444.452	-0.762	50	30		IBEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	ZINC000253496358	569283177	/nfs/dbraw/zinc/28/31/77/569283177.db2.gz	STHKNNLRWCJMPL-ZJLCOFGPSA-N	0	0	444.452	-0.762	50	30		IBEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	ZINC000253531949	569283937	/nfs/dbraw/zinc/28/39/37/569283937.db2.gz	STHKNNLRWCJMPL-ABYLEIOUSA-N	0	0	444.452	-0.762	50	30		IBEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	ZINC000253531950	569283946	/nfs/dbraw/zinc/28/39/46/569283946.db2.gz	STHKNNLRWCJMPL-LRCAOYNASA-N	0	0	444.452	-0.762	50	30		IBEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000253531951	1073139616	/nfs/dbraw/zinc/13/96/16/1073139616.db2.gz	STHKNNLRWCJMPL-LSCFUAHRSA-N	0	0	444.452	-0.762	50	30		IBEARN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000253531952	569283941	/nfs/dbraw/zinc/28/39/41/569283941.db2.gz	STHKNNLRWCJMPL-MBMVNNNZSA-N	0	0	444.452	-0.762	50	30		IBEARN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O	ZINC000254628831	569209337	/nfs/dbraw/zinc/20/93/37/569209337.db2.gz	JNCRHPSBJBTLRV-LJGDNWOOSA-N	0	0	446.420	-0.306	50	30		IBEARN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1O	ZINC000254628833	569209383	/nfs/dbraw/zinc/20/93/83/569209383.db2.gz	JNCRHPSBJBTLRV-MJXUCMMTSA-N	0	0	446.420	-0.306	50	30		IBEARN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1O	ZINC000254628835	569209305	/nfs/dbraw/zinc/20/93/05/569209305.db2.gz	JNCRHPSBJBTLRV-OYUZRVEBSA-N	0	0	446.420	-0.306	50	30		IBEARN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1O	ZINC000254628837	569209345	/nfs/dbraw/zinc/20/93/45/569209345.db2.gz	JNCRHPSBJBTLRV-SCFUHWHPSA-N	0	0	446.420	-0.306	50	30		IBEARN
CCOC(=O)C=c1sc(=Cc2ccc(C#N)cc2)c(=O)n1CC(=O)N1CCOCC1	ZINC000254771898	1072652143	/nfs/dbraw/zinc/65/21/43/1072652143.db2.gz	RQZIIMTUYIVNRG-UHFFFAOYSA-N	0	0	427.482	-0.187	50	30		IBEARN
C=CCNC(=O)CN1CCN(C(=O)[C@H]2CCN(c3cnn(CCOC)c(=O)c3)C2)CC1	ZINC000581793615	1073582834	/nfs/dbraw/zinc/58/28/34/1073582834.db2.gz	LEIZKWHZLNZTGQ-KRWDZBQOSA-N	0	0	432.525	-0.838	50	30		IBEARN
C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCN(c3cnn(CCOC)c(=O)c3)C2)CC1	ZINC000581793616	1073582924	/nfs/dbraw/zinc/58/29/24/1073582924.db2.gz	LEIZKWHZLNZTGQ-QGZVFWFLSA-N	0	0	432.525	-0.838	50	30		IBEARN
O=C(CCCNC(=O)NCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000605822551	557530182	/nfs/dbraw/zinc/53/01/82/557530182.db2.gz	XZSQCCZQFXUQCY-UHFFFAOYSA-N	0	0	426.382	-0.940	50	30		IBEARN
C#C[C@H](NC(=O)[C@H]1C[C@@H]2O[C@H]1[C@H]1CN(C(=O)c3cnsn3)C[C@H]1[C@@H]2O)C1CCOCC1	ZINC000952849023	1074121227	/nfs/dbraw/zinc/12/12/27/1074121227.db2.gz	MFGVHFGETOFTIC-IWLBWFBKSA-N	0	0	446.529	-0.081	50	30		IBEARN
C#C[C@@H](NC(=O)[C@H]1C[C@@H]2O[C@H]1[C@H]1CN(C(=O)c3cnsn3)C[C@H]1[C@@H]2O)C1CCOCC1	ZINC000952849031	1074121205	/nfs/dbraw/zinc/12/12/05/1074121205.db2.gz	MFGVHFGETOFTIC-VKYUDHICSA-N	0	0	446.529	-0.081	50	30		IBEARN