smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)[O-])cc21	ZINC000043070435	205099276	/nfs/dbraw/zinc/09/92/76/205099276.db2.gz	JRBWIGUESNCWLI-OAHLLOKOSA-N	-1	3	366.421	2.043	1	0		FEAFHM
CC(=O)[C@H]1[C@H](c2ccccc2OC(F)F)NC(=O)[N-][C@@]1(O)C(F)(F)F	ZINC000012377550	206290597	/nfs/dbraw/zinc/29/05/97/206290597.db2.gz	DSGBODYJDMNJDK-KWBADKCTSA-N	-1	3	368.258	2.098	1	0		FEAFHM
Nc1c2ccccc2[nH]c(=O)c1-c1nc2ccc(N3CCOCC3)nc2[n-]1	ZINC000036176827	581100676	/nfs/dbraw/zinc/10/06/76/581100676.db2.gz	YUZDAIVFOGPJIS-UHFFFAOYSA-N	-1	3	362.393	2.249	1	0		FEAFHM
Nc1c2ccccc2[nH]c(=O)c1-c1nc2nc(N3CCOCC3)ccc2[n-]1	ZINC000036176827	581100677	/nfs/dbraw/zinc/10/06/77/581100677.db2.gz	YUZDAIVFOGPJIS-UHFFFAOYSA-N	-1	3	362.393	2.249	1	0		FEAFHM
Nc1c2ccccc2[nH]c(=O)c1-c1nc2ccc(N3CCOCC3)[n-]c-2n1	ZINC000036176827	581100678	/nfs/dbraw/zinc/10/06/78/581100678.db2.gz	YUZDAIVFOGPJIS-UHFFFAOYSA-N	-1	3	362.393	2.249	1	0		FEAFHM
CCCC[C@H](CN([O-])C=O)C(=O)[C@@H](NC(=O)Nc1ccccn1)C(C)C	ZINC000066112074	205363975	/nfs/dbraw/zinc/36/39/75/205363975.db2.gz	HCHRKOGOVPHJEN-ZBFHGGJFSA-N	-1	3	364.446	2.451	1	0		FEAFHM
O=C([O-])c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O	ZINC000066073595	205363042	/nfs/dbraw/zinc/36/30/42/205363042.db2.gz	ZMCIOPYNVRXOPA-UHFFFAOYSA-N	-1	3	352.394	2.031	1	0		FEAFHM
COc1cc2c(cc1O)[C@@H]1Cc3cc(OC)c([O-])c(OC)c3C(=O)N1CC2	ZINC000049793061	221027610	/nfs/dbraw/zinc/02/76/10/221027610.db2.gz	VJKLBWMPXONGIG-ZDUSSCGKSA-N	-1	3	371.389	2.419	1	0		FEAFHM
Cc1c(N2CC[C@@H](N(C)C)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12	ZINC000003637711	204109804	/nfs/dbraw/zinc/10/98/04/204109804.db2.gz	ZHKKPDRPAGQYLF-CYBMUJFWSA-N	-1	3	373.428	2.463	1	0		FEAFHM
O=C1C[C@@H]([N-]S(=O)(=O)c2cccs2)CN1c1ccc(Cl)cc1	ZINC000004499674	204141811	/nfs/dbraw/zinc/14/18/11/204141811.db2.gz	YJGUDPTUUCVAPK-LLVKDONJSA-N	-1	3	356.856	2.485	3	0		FEAFHM
CCCC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[n-]1	ZINC000064539452	205300216	/nfs/dbraw/zinc/30/02/16/205300216.db2.gz	CSQVXMZJXOFODC-IRXDYDNUSA-N	-1	3	370.453	2.432	1	0		FEAFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388742	574418356	/nfs/dbraw/zinc/41/83/56/574418356.db2.gz	DQFWYRJCGCFJNZ-INIZCTEOSA-N	-1	3	367.405	2.387	1	0	endogenous,in-vitro	FEAFHM
CN(C)C[C@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C1	ZINC000103284826	209252339	/nfs/dbraw/zinc/25/23/39/209252339.db2.gz	AJMHCOJNYWOETP-CYBMUJFWSA-N	-1	3	355.438	2.423	1	0		FEAFHM
COc1ccc(-c2nnnn2-c2cc(OC)c(OC)c(OC)c2)c([O-])c1	ZINC000096914503	209161837	/nfs/dbraw/zinc/16/18/37/209161837.db2.gz	MEHKYNNHXJARAD-UHFFFAOYSA-N	-1	3	358.354	2.069	1	0		FEAFHM
CCc1ccc(Oc2ccc(S(=O)(=O)NCCO)cc2F)c([O-])c1	ZINC000095572821	209081181	/nfs/dbraw/zinc/08/11/81/209081181.db2.gz	MPIFKQHADMZLTM-UHFFFAOYSA-N	-1	3	355.387	2.157	1	0		FEAFHM
O=C1[N-]C(=O)[C@](CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2)N1	ZINC000043105138	208303548	/nfs/dbraw/zinc/30/35/48/208303548.db2.gz	CNUCYIDHDPTDOD-SFHVURJKSA-N	-1	3	373.771	2.170	1	0		FEAFHM
COc1cc([C@H]2COc3cc([O-])c(OC)c(O)c3C2=O)cc(O)c1OC	ZINC000036434366	291051654	/nfs/dbraw/zinc/05/16/54/291051654.db2.gz	ZPQRFZZYQKRPRG-SECBINFHSA-N	-1	3	362.334	2.188	1	0	biogenic,in-vitro	FEAFHM
CCSc1cc(=O)c2c(O)cc([O-])c([C@H]3CCN(C)C[C@@H]3O)c2o1	ZINC000012354904	207365890	/nfs/dbraw/zinc/36/58/90/207365890.db2.gz	MXQMYWXBECXGHZ-ZANVPECISA-N	-1	3	351.424	2.096	1	0		FEAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)c1ccccn1)C(C)(C)C	ZINC000013588280	581092700	/nfs/dbraw/zinc/09/27/00/581092700.db2.gz	NGFKLEMUGMVHAI-RHSMWYFYSA-N	-1	3	363.458	2.449	1	0		FEAFHM
COc1cc([O-])c2c(c1)O[C@H](c1cc(O)c(OC)cc1O)[C@@H](OC)C2=O	ZINC000069482475	291051667	/nfs/dbraw/zinc/05/16/67/291051667.db2.gz	HYLPFFLBZZFVCL-MSOLQXFVSA-N	-1	3	362.334	2.152	1	0	biogenic,in-vitro	FEAFHM
CCN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@H]1C	ZINC000095553108	209079158	/nfs/dbraw/zinc/07/91/58/209079158.db2.gz	SGXJXNNMKZBPJU-BONVTDFDSA-N	-1	3	359.401	2.360	1	0		FEAFHM
CCSc1cc(=O)c2c(O)cc([O-])c([C@@H]3CCN(C)C[C@@H]3O)c2o1	ZINC000012354901	207365295	/nfs/dbraw/zinc/36/52/95/207365295.db2.gz	MXQMYWXBECXGHZ-RNCFNFMXSA-N	-1	3	351.424	2.096	1	0		FEAFHM
O=C(C[N-]S(=O)(=O)c1cccs1)N[C@H]1CCCc2ccccc21	ZINC000003894747	324345183	/nfs/dbraw/zinc/34/51/83/324345183.db2.gz	AWIQMUXYUUYZRP-AWEZNQCLSA-N	-1	3	350.465	2.220	1	0		FEAFHM
CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C	ZINC000027419421	211463528	/nfs/dbraw/zinc/46/35/28/211463528.db2.gz	ICEUMJPAMUZPEV-OQPBUACISA-N	-1	3	363.364	2.109	1	0		FEAFHM
COc1cc(O)cc([C@H]2OC[C@H](C(=O)c3ccc([O-])c(OC)c3)[C@@H]2CO)c1	ZINC000029125697	291051616	/nfs/dbraw/zinc/05/16/16/291051616.db2.gz	PSOMGRNIAXLWFK-TWOQFEAHSA-N	-1	3	374.389	2.294	1	0	biogenic,in-vitro	FEAFHM
O=C([O-])c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O	ZINC000066074599	221239425	/nfs/dbraw/zinc/23/94/25/221239425.db2.gz	AEFIYNBMVZXRRT-UHFFFAOYSA-N	-1	3	352.394	2.100	1	0		FEAFHM
CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)N(CC)CC)cc1	ZINC000015952248	211150618	/nfs/dbraw/zinc/15/06/18/211150618.db2.gz	FQJQDINQCOCCML-UHFFFAOYSA-N	-1	3	358.398	2.321	3	0		FEAFHM
CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)N(CC)CC)cc1	ZINC000015952248	211150623	/nfs/dbraw/zinc/15/06/23/211150623.db2.gz	FQJQDINQCOCCML-UHFFFAOYSA-N	-1	3	358.398	2.321	3	0		FEAFHM
Cc1c(N2C[C@@H](C)N[C@H](C)C2)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000049804028	136123973	/nfs/dbraw/zinc/12/39/73/136123973.db2.gz	CBANIYKPNRKAQE-GHMZBOCLSA-N	-1	3	370.453	2.112	1	0		FEAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C	ZINC000013537043	211037714	/nfs/dbraw/zinc/03/77/14/211037714.db2.gz	GDGSZLJBTFHRBQ-SJORKVTESA-N	-1	3	369.506	2.184	1	0		FEAFHM
O=S(=O)([N-]CC(F)(F)F)c1ccc2c(c1)CN[C@@H](C(F)(F)F)C2	ZINC000013686906	211049014	/nfs/dbraw/zinc/04/90/14/211049014.db2.gz	BIXICDCKMHPASK-SNVBAGLBSA-N	-1	3	362.295	2.104	1	0		FEAFHM
O=C([O-])c1cc(CN2CCC(c3ncccn3)CC2)c2ccccn2c1=O	ZINC000066079001	221240331	/nfs/dbraw/zinc/24/03/31/221240331.db2.gz	OOYYPDJWVGOZTJ-UHFFFAOYSA-N	-1	3	364.405	2.167	1	0		FEAFHM
CCOP(=O)(C=CCn1cc(Br)c(=O)[n-]c1=O)OCC	ZINC000066102367	221241730	/nfs/dbraw/zinc/24/17/30/221241730.db2.gz	DLUBXXWLRJXLAG-FNORWQNLSA-N	-1	3	367.136	2.079	1	0		FEAFHM
CN(C)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)CN([O-])C=O)C(C)(C)C	ZINC000013537003	220071834	/nfs/dbraw/zinc/07/18/34/220071834.db2.gz	SKJYHVWCYXUBFQ-HZPDHXFCSA-N	-1	3	369.506	2.040	1	0		FEAFHM
CCCC[C@H](CN([O-])C=O)C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)C	ZINC000066111850	221241387	/nfs/dbraw/zinc/24/13/87/221241387.db2.gz	UHGAHHICNPHEOB-ZBFHGGJFSA-N	-1	3	355.479	2.476	1	0		FEAFHM
O=C([O-])CCCCNC(=O)N1CCC2(CCN(c3ccncc3)C2)CC1	ZINC000013440564	220067446	/nfs/dbraw/zinc/06/74/46/220067446.db2.gz	WOOYUAHTTFUJAM-UHFFFAOYSA-N	-1	3	360.458	2.338	1	0		FEAFHM
O=C1[N-]C(=O)C(CSCc2ccccn2)(CSCc2ccccn2)N1	ZINC000000835575	219329041	/nfs/dbraw/zinc/32/90/41/219329041.db2.gz	YXEBDBSZYQSKCG-UHFFFAOYSA-N	-1	3	374.491	2.221	1	0		FEAFHM
O=C([O-])c1c2c(ccc1C[C@@H]1NCCc3cc4c(cc31)OCO4)OCO2	ZINC000058487835	221120969	/nfs/dbraw/zinc/12/09/69/221120969.db2.gz	UZOSDBREZDOHGU-ZDUSSCGKSA-N	-1	3	355.346	2.272	1	0		FEAFHM
COC(=O)c1ccccc1CNC(=S)[P@@](=O)([O-])[C@H](N)CC(C)C	ZINC000049068951	221019524	/nfs/dbraw/zinc/01/95/24/221019524.db2.gz	PYDZRVWWMCCMCM-ZDUSSCGKSA-N	-1	3	358.400	2.449	1	0		FEAFHM
CN1CCN(c2cccc3[nH]c(=O)c(-c4nc5ccccc5[n-]4)c(N)c32)CC1	ZINC000040976328	136120760	/nfs/dbraw/zinc/12/07/60/136120760.db2.gz	BBEVMAFPVMSMEU-UHFFFAOYSA-N	-1	3	374.448	2.405	1	0		FEAFHM
CCN1C(=O)C(=C([O-])C[C@@H]2NCCc3ccccc32)C(=O)N(CC)C1=S	ZINC000102676643	222304011	/nfs/dbraw/zinc/30/40/11/222304011.db2.gz	AAOKNWAIIJNJIM-AWEZNQCLSA-N	-1	3	373.478	2.071	3	0		FEAFHM
O=C([O-])c1cc(CN2CCC(c3ccncn3)CC2)c2ccccn2c1=O	ZINC000066078997	221240607	/nfs/dbraw/zinc/24/06/07/221240607.db2.gz	CNAXKEYMJWHTAS-UHFFFAOYSA-N	-1	3	364.405	2.167	1	0		FEAFHM
O=C([O-])C1CCN(C(=O)N2CCC3(CCN(c4ccncc4)C3)CC2)CC1	ZINC000013440568	220067184	/nfs/dbraw/zinc/06/71/84/220067184.db2.gz	UXEGVNNGYWFDQC-UHFFFAOYSA-N	-1	3	372.469	2.291	1	0		FEAFHM
CCOC(=O)[C@@]1(O)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1	ZINC000003978968	560192955	/nfs/dbraw/zinc/19/29/55/560192955.db2.gz	BSEKDHRYMZTILL-PXNSSMCTSA-N	-1	3	372.373	2.314	1	0	in-vitro	FEAFHM
Nc1c2ccccc2[nH]c(=O)c1-c1nc2cc(N3CCOCC3)ccc2[n-]1	ZINC000036176819	581100639	/nfs/dbraw/zinc/10/06/39/581100639.db2.gz	JZGWDENJLOXKLZ-UHFFFAOYSA-N	-1	3	361.405	2.490	1	0		FEAFHM
Cc1c([O-])c(C)c2c(c1O)C(=O)[C@@H](Cc1ccc3c(c1)OCO3)[C@H](O)O2	ZINC000013481973	291053675	/nfs/dbraw/zinc/05/36/75/291053675.db2.gz	HUGFWFLIFYXRSJ-NSPYISDASA-N	-1	3	358.346	2.196	1	0	biogenic,in-vitro	FEAFHM
O=C1C[C@H]([N-]S(=O)(=O)c2cccs2)CN1c1ccc(Cl)cc1	ZINC000004499675	204142342	/nfs/dbraw/zinc/14/23/42/204142342.db2.gz	YJGUDPTUUCVAPK-NSHDSACASA-N	-1	3	356.856	2.485	3	0		FEAFHM
NS(=O)(=O)c1ccccc1[N-]C(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000013835310	206306908	/nfs/dbraw/zinc/30/69/08/206306908.db2.gz	TVQMMLNAXSUSHT-UHFFFAOYSA-N	-1	3	366.267	2.282	1	0		FEAFHM
CCCOc1ccc(NC(C)=O)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1	ZINC000001541550	204011987	/nfs/dbraw/zinc/01/19/87/204011987.db2.gz	SCJNHFXNFYISNU-UHFFFAOYSA-N	-1	3	355.398	2.379	1	0		FEAFHM
CCOC(=O)[C@]1(O)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1	ZINC000003472312	204102794	/nfs/dbraw/zinc/10/27/94/204102794.db2.gz	BSEKDHRYMZTILL-YLJYHZDGSA-N	-1	3	372.373	2.314	1	0	in-vitro	FEAFHM
O=C1[N-]C(=O)[C@@](CN2Cc3cc(Cl)ccc3C2=O)(c2ccc(F)cc2)N1	ZINC000038224765	205040401	/nfs/dbraw/zinc/04/04/01/205040401.db2.gz	JBUMSXZQHQQUPH-GOSISDBHSA-N	-1	3	373.771	2.170	1	0		FEAFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)NC12C[C@@H]3C[C@@H](CC(CC(=O)[O-])(C3)C1)C2	ZINC000040566735	205071958	/nfs/dbraw/zinc/07/19/58/205071958.db2.gz	BIXHAIBPQDHKQP-FJBOLNLJSA-N	-1	3	372.465	2.192	1	0		FEAFHM
CCOC(=O)[C@]1(O)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1	ZINC000003472307	204103322	/nfs/dbraw/zinc/10/33/22/204103322.db2.gz	BSEKDHRYMZTILL-FXAWDEMLSA-N	-1	3	372.373	2.314	1	0	in-vitro	FEAFHM
O=C([O-])c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O	ZINC000066073596	205362152	/nfs/dbraw/zinc/36/21/52/205362152.db2.gz	VNMZNRBOIVEZMV-UHFFFAOYSA-N	-1	3	352.394	2.031	1	0		FEAFHM
CN1CCN(c2ccc3[nH]c(=O)c(-c4nc5ccccc5[n-]4)c(N)c3c2)CC1	ZINC000001494748	132382109	/nfs/dbraw/zinc/38/21/09/132382109.db2.gz	NZDKMYJOLQKUML-UHFFFAOYSA-N	-1	3	374.448	2.405	1	0		FEAFHM
O=C1[N-]C(=O)[C@](CN2Cc3cc(Cl)ccc3C2=O)(c2ccc(F)cc2)N1	ZINC000038224766	205040409	/nfs/dbraw/zinc/04/04/09/205040409.db2.gz	JBUMSXZQHQQUPH-SFHVURJKSA-N	-1	3	373.771	2.170	1	0		FEAFHM
[O-]c1cc(O)c(Br)cc1-c1n[nH]cc1N1CCC(O)CC1	ZINC000040763150	205081032	/nfs/dbraw/zinc/08/10/32/205081032.db2.gz	JWMNAXPVDPMYCQ-UHFFFAOYSA-N	-1	3	354.204	2.212	1	0		FEAFHM
Cc1c(F)c(N2CCNCC2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1	ZINC000000838102	132378895	/nfs/dbraw/zinc/37/88/95/132378895.db2.gz	ZTPAZQMBBUBRMX-UHFFFAOYSA-N	-1	3	363.364	2.031	1	0		FEAFHM
O=C([O-])c1cc(CN2CCC(c3cncnc3)CC2)c2ccccn2c1=O	ZINC000066078998	205362831	/nfs/dbraw/zinc/36/28/31/205362831.db2.gz	LQVSAENUYZVNNO-UHFFFAOYSA-N	-1	3	364.405	2.167	1	0		FEAFHM
CN1CCN(C(=O)c2cc(-n3ccc4ccccc43)c([O-])cc2O)CC1	ZINC000169343520	206253130	/nfs/dbraw/zinc/25/31/30/206253130.db2.gz	ADPSERRRZONZKD-UHFFFAOYSA-N	-1	3	351.406	2.429	1	0		FEAFHM
CCOC(=O)[C@@]1(O)Oc2cc(OC)cc(OC)c2C([O-])=C1c1ccccc1	ZINC000003978965	560192869	/nfs/dbraw/zinc/19/28/69/560192869.db2.gz	BSEKDHRYMZTILL-XLIONFOSSA-N	-1	3	372.373	2.314	1	0	in-vitro	FEAFHM
O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc([O-])c(F)c1	ZINC000095571757	209080035	/nfs/dbraw/zinc/08/00/35/209080035.db2.gz	RWGCYZQZMFBNFU-PKOBYXMFSA-N	-1	3	355.413	2.362	1	0		FEAFHM
CCOC(=O)C(=O)Nc1nc(-c2cc(OC)c([O-])c(OC)c2)cs1	ZINC000040504428	208254088	/nfs/dbraw/zinc/25/40/88/208254088.db2.gz	BHNSIMWZBJRWKG-UHFFFAOYSA-N	-1	3	352.368	2.035	1	0		FEAFHM
CCCc1c(C(=O)NC[C@H](N)C(=O)[O-])[nH]c2cccc(Br)c21	ZINC000043061576	208301575	/nfs/dbraw/zinc/30/15/75/208301575.db2.gz	DQDMIAPFCSIMAY-JTQLQIEISA-N	-1	3	368.231	2.025	1	0		FEAFHM
CCC[C@]1(Cc2cc(OC)c(OC)c(OC)c2)C(=O)[N-]C(=S)N=C1N	ZINC000103169224	209246703	/nfs/dbraw/zinc/24/67/03/209246703.db2.gz	PBNNGMYUPPYEFX-QGZVFWFLSA-N	-1	3	365.455	2.023	1	0		FEAFHM
CN(C)c1ccccc1-c1cccc2[nH]c(C(=O)NC[C@H](N)C(=O)[O-])cc21	ZINC000043070431	208300734	/nfs/dbraw/zinc/30/07/34/208300734.db2.gz	JRBWIGUESNCWLI-HNNXBMFYSA-N	-1	3	366.421	2.043	1	0		FEAFHM
CCC[C@@]1(Cc2cc(OC)c(OC)c(OC)c2)C(=O)[N-]C(=S)N=C1N	ZINC000103169223	209246549	/nfs/dbraw/zinc/24/65/49/209246549.db2.gz	PBNNGMYUPPYEFX-KRWDZBQOSA-N	-1	3	365.455	2.023	1	0		FEAFHM
CN(C)C[C@@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)C1	ZINC000103284824	209251959	/nfs/dbraw/zinc/25/19/59/209251959.db2.gz	AJMHCOJNYWOETP-ZDUSSCGKSA-N	-1	3	355.438	2.423	1	0		FEAFHM
COc1cc(C(=O)[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1[O-]	ZINC000014646833	291051335	/nfs/dbraw/zinc/05/13/35/291051335.db2.gz	VBBXDTGECAKSAY-KGLIPLIRSA-N	-1	3	372.373	2.330	1	0	biogenic,in-vitro	FEAFHM
CS(=O)(=O)[N-]Cc1nnc(SCc2ccccc2C(F)(F)F)o1	ZINC000001337647	210343188	/nfs/dbraw/zinc/34/31/88/210343188.db2.gz	QPJZABZAAUOASL-UHFFFAOYSA-N	-1	3	367.374	2.430	3	0		FEAFHM
CCNc1cn(C)nc1C(=O)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F	ZINC000096938688	222143637	/nfs/dbraw/zinc/14/36/37/222143637.db2.gz	NCBBLHRPBMQLHR-LKFCYVNXSA-N	-1	3	359.352	2.105	1	0		FEAFHM
CC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)[O-]	ZINC000058582748	212012275	/nfs/dbraw/zinc/01/22/75/212012275.db2.gz	VVGXLRREHSRFOF-UHFFFAOYSA-N	-1	3	366.465	2.471	1	0		FEAFHM
CC(C)(C)[C@@H]1NC(=O)[C@@H](CN([O-])C=O)CCCCCCCCCNC1=O	ZINC000013558897	211039533	/nfs/dbraw/zinc/03/95/33/211039533.db2.gz	GXQYQFOZGUYSTC-HZPDHXFCSA-N	-1	3	369.506	2.232	1	0		FEAFHM
COC(=O)Nc1nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2[nH]1	ZINC000001663040	210366480	/nfs/dbraw/zinc/36/64/80/210366480.db2.gz	SQKFIMBPIYOIMJ-UHFFFAOYSA-N	-1	3	364.358	2.103	1	0		FEAFHM
CCCn1c2[nH]c(-c3ccc(OC)cc3[O-])nc2c(=O)n(CCC)c1=O	ZINC000013473638	211035382	/nfs/dbraw/zinc/03/53/82/211035382.db2.gz	RQAXETYXJICKOZ-UHFFFAOYSA-N	-1	3	358.398	2.088	1	0		FEAFHM
O=C1[N-]C(=O)C(CSCc2cccnc2)(CSCc2cccnc2)N1	ZINC000000835571	210223955	/nfs/dbraw/zinc/22/39/55/210223955.db2.gz	BSHJGSMZYNQMSZ-UHFFFAOYSA-N	-1	3	374.491	2.221	1	0		FEAFHM
O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3n2C2CC2)[n-]1	ZINC000068249672	136137712	/nfs/dbraw/zinc/13/77/12/136137712.db2.gz	MTHPQWCRVGFTAP-UHFFFAOYSA-N	-1	3	369.400	2.021	1	0		FEAFHM
O=C([O-])[C@@H]1C[C@H]2C[C@@H]([C@H](Cc3nn[n-]n3)c3ccccc3)CC[C@H]2C[NH2+]1	ZINC000013756250	211058452	/nfs/dbraw/zinc/05/84/52/211058452.db2.gz	IBSIVKVUENWMSI-SIRPWMCASA-N	-1	3	355.442	2.005	1	0		FEAFHM
O=C([O-])[C@@H]1C[C@H]2C[C@@H]([C@H](Cc3nnn[n-]3)c3ccccc3)CC[C@H]2C[NH2+]1	ZINC000013756250	211058456	/nfs/dbraw/zinc/05/84/56/211058456.db2.gz	IBSIVKVUENWMSI-SIRPWMCASA-N	-1	3	355.442	2.005	1	0		FEAFHM
Cc1c(N2C[C@H](C)N[C@@H](C)C2)c(N)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000049804029	136123928	/nfs/dbraw/zinc/12/39/28/136123928.db2.gz	CBANIYKPNRKAQE-QWRGUYRKSA-N	-1	3	370.453	2.112	1	0		FEAFHM
O=C([O-])[C@@H]1C[C@H]2C[C@@H](Sc3ccccc3-c3nnn[n-]3)CC[C@H]2C[NH2+]1	ZINC000103271992	222330404	/nfs/dbraw/zinc/33/04/04/222330404.db2.gz	WTNAROPMMOUJOB-OPDFLTKYSA-N	-1	3	359.455	2.190	1	0		FEAFHM
O=C([O-])[C@@H]1C[C@H]2C[C@@H](Sc3ccccc3-c3nn[n-]n3)CC[C@H]2C[NH2+]1	ZINC000103271992	222330408	/nfs/dbraw/zinc/33/04/08/222330408.db2.gz	WTNAROPMMOUJOB-OPDFLTKYSA-N	-1	3	359.455	2.190	1	0		FEAFHM
COc1cc([O-])c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C(\F)[C@@H](C)[C@H](C)NC2=O	ZINC000102032671	222287682	/nfs/dbraw/zinc/28/76/82/222287682.db2.gz	JRHABWKYLHCXIO-NVAKLLADSA-N	-1	3	365.401	2.147	1	0		FEAFHM
COc1cc(C(=O)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1[O-]	ZINC000014435794	560221250	/nfs/dbraw/zinc/22/12/50/560221250.db2.gz	RWAKIPFJHIOZAN-PJSUUKDQSA-N	-1	3	374.389	2.294	1	0	in-vitro	FEAFHM
O=S(=O)([N-]c1c([O-])ccc2c1CCC[C@@H]2C1=[NH+]CCN1)C(F)(F)F	ZINC000103272254	222330030	/nfs/dbraw/zinc/33/00/30/222330030.db2.gz	MSFPOPRWJNALHO-JTQLQIEISA-N	-1	3	363.361	2.075	1	0		FEAFHM
COC(=O)c1ccccc1CNC(=S)[P@@](=O)([O-])[C@@H](N)CC(C)C	ZINC000049068953	221019430	/nfs/dbraw/zinc/01/94/30/221019430.db2.gz	PYDZRVWWMCCMCM-CYBMUJFWSA-N	-1	3	358.400	2.449	1	0		FEAFHM
O=C(CCn1c2ccc(O)cc2c2c1ccc1c2C(=O)[N-]C1=O)n1ccnc1	ZINC000045495946	581098044	/nfs/dbraw/zinc/09/80/44/581098044.db2.gz	XQRYZSMUIDBFFU-UHFFFAOYSA-N	-1	3	374.356	2.311	1	0		FEAFHM
CCCOc1ccc(NC(N)=S)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1	ZINC000013755582	220093097	/nfs/dbraw/zinc/09/30/97/220093097.db2.gz	NOPBWPLSUBLPKN-UHFFFAOYSA-N	-1	3	372.454	2.076	1	0		FEAFHM
CCCCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	ZINC000013536985	220071638	/nfs/dbraw/zinc/07/16/38/220071638.db2.gz	UPQVZWJFKAITKW-HUUCEWRRSA-N	-1	3	357.495	2.040	1	0		FEAFHM
O=S(=O)([N-]CC(F)(F)F)c1ccc2c(c1)CN[C@H](C(F)(F)F)C2	ZINC000013686902	220086389	/nfs/dbraw/zinc/08/63/89/220086389.db2.gz	BIXICDCKMHPASK-JTQLQIEISA-N	-1	3	362.295	2.104	1	0		FEAFHM
N[C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388736	574418366	/nfs/dbraw/zinc/41/83/66/574418366.db2.gz	DQFWYRJCGCFJNZ-MRXNPFEDSA-N	-1	3	367.405	2.387	1	0	endogenous,in-vitro	FEAFHM
N[C@@H](Cc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-]	ZINC000049113873	221019156	/nfs/dbraw/zinc/01/91/56/221019156.db2.gz	MPANLEGTVMDUAE-LPHOPBHVSA-N	-1	3	363.417	2.076	1	0		FEAFHM
CC(C)(C)[C@@H]1NC(=O)[C@H](CN([O-])C=O)CCCCCCCCCNC1=O	ZINC000027200260	581092723	/nfs/dbraw/zinc/09/27/23/581092723.db2.gz	GXQYQFOZGUYSTC-JKSUJKDBSA-N	-1	3	369.506	2.232	1	0		FEAFHM
O=S(=O)([N-]c1c([O-])ccc2c1CCC[C@H]2C1=[NH+]CCN1)C(F)(F)F	ZINC000103272253	222330839	/nfs/dbraw/zinc/33/08/39/222330839.db2.gz	MSFPOPRWJNALHO-SNVBAGLBSA-N	-1	3	363.361	2.075	1	0		FEAFHM