smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H](O)[C@@H](O)C(=O)Oc1cccnc1	ZINC000000000376	182503374	/nfs/dbraw/zinc/50/33/74/182503374.db2.gz	KJAYUZVBMKIAGE-NKWVEPMBSA-N	-1	0	227.172	-1.207	40	0	in-man	BAABRM
O=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	ZINC000001087986	385740485	/nfs/dbraw/zinc/74/04/85/385740485.db2.gz	HLVBXSGXJVQJGW-UHFFFAOYSA-N	-1	0	227.176	-1.732	40	0		BAABRM
C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000001529737	175829713	/nfs/dbraw/zinc/82/97/13/175829713.db2.gz	WQXXXVRAFAKQJM-UHNVWZDZSA-N	-1	0	218.209	-1.232	40	0	endogenous,in-man	BAABRM
O=C([O-])CS(=O)(=O)N1CCOCC1	ZINC000001574718	383907192	/nfs/dbraw/zinc/90/71/92/383907192.db2.gz	UQBMJWYJLXPYPB-UHFFFAOYSA-N	-1	0	209.223	-1.267	40	0		BAABRM
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000001576200	383907175	/nfs/dbraw/zinc/90/71/75/383907175.db2.gz	JZDHUJAFXGNDSB-WHFBIAKZSA-N	-1	0	218.209	-1.232	40	0	endogenous,in-man	BAABRM
[NH3+][C@@H](CCC(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000001576202	342703696	/nfs/dbraw/zinc/70/36/96/342703696.db2.gz	ACIJGUBIMXQCMF-BYPYZUCNSA-N	-1	0	204.182	-1.621	40	0	endogenous,in-man	BAABRM
NC(=O)NC1(N)C(=O)[N-]C(=O)NC1=O	ZINC000001590963	181256902	/nfs/dbraw/zinc/25/69/02/181256902.db2.gz	BMYPTJAIXVUJAY-UHFFFAOYSA-N	-1	0	201.142	-3.324	40	0		BAABRM
Cc1nn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	ZINC000001596424	180393355	/nfs/dbraw/zinc/39/33/55/180393355.db2.gz	LXHOFEUVCQUXRZ-LYFYHCNISA-N	-1	0	243.219	-2.119	40	0		BAABRM
Nc1ncnc2c1ncn2C[C@@H](O)C(=O)[O-]	ZINC000001618076	397770918	/nfs/dbraw/zinc/77/09/18/397770918.db2.gz	UHOFECKRSHSYNE-SCSAIBSYSA-N	-1	0	223.192	-1.146	40	0	in-vitro	BAABRM
Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(=O)n(C)c21	ZINC000001631157	342706604	/nfs/dbraw/zinc/70/66/04/342706604.db2.gz	JULUETWJCBTRCX-UHFFFAOYSA-N	-1	0	224.176	-2.386	40	0		BAABRM
CC1(C)[C@]2(C(N)=O)C(=O)NC(=O)[C@]12C(=O)[O-]	ZINC000001638485	187583530	/nfs/dbraw/zinc/58/35/30/187583530.db2.gz	FJJPAGDVUGOLKL-IUCAKERBSA-N	-1	0	226.188	-1.775	40	0		BAABRM
CC1(C)[C@@]2(C(N)=O)C(=O)NC(=O)[C@@]12C(=O)[O-]	ZINC000001638486	342706524	/nfs/dbraw/zinc/70/65/24/342706524.db2.gz	FJJPAGDVUGOLKL-RKDXNWHRSA-N	-1	0	226.188	-1.775	40	0		BAABRM
O=C([O-])[C@@H]1OCO[C@H]2[C@@H](CO)OCO[C@@H]12	ZINC000001641165	342706792	/nfs/dbraw/zinc/70/67/92/342706792.db2.gz	BTGUTYBGUMWGBV-XZBKPIIZSA-N	-1	0	220.177	-1.454	40	0		BAABRM
CS(=O)(=O)CC[C@@H]([NH3+])P(=O)([O-])[O-]	ZINC000001643467	383914387	/nfs/dbraw/zinc/91/43/87/383914387.db2.gz	OVQVMRUICUZELT-BYPYZUCNSA-N	-1	0	217.183	-1.116	40	0		BAABRM
NC(=O)CC[C@H](NC(=O)CF)C(=O)[O-]	ZINC000001664046	181227596	/nfs/dbraw/zinc/22/75/96/181227596.db2.gz	YFVUAPHESZWWFL-BYPYZUCNSA-N	-1	0	206.173	-1.209	40	0		BAABRM
Cn1c(=O)c2c(=O)c(O)n[n-]c2n(C)c1=O	ZINC000001698485	342709959	/nfs/dbraw/zinc/70/99/59/342709959.db2.gz	FCIUSRHGVVBDON-UHFFFAOYSA-N	-1	0	224.176	-2.386	40	0		BAABRM
Cn1nc(C(=O)[O-])c2c1[nH]c(=O)n(C)c2=O	ZINC000001698996	342710030	/nfs/dbraw/zinc/71/00/30/342710030.db2.gz	DNUCIABVTYPFMR-UHFFFAOYSA-N	-1	0	224.176	-1.342	40	0		BAABRM
COC(=O)C[C@](O)(CC(=O)[O-])C(=O)OC	ZINC000001701814	357166183	/nfs/dbraw/zinc/16/61/83/357166183.db2.gz	OMIHCBSQSYMFDP-MRVPVSSYSA-N	-1	0	220.177	-1.072	40	0	biogenic,in-vitro	BAABRM
O=C1[N-]C(=O)C(O)(Cc2ccccn2)C(=O)N1	ZINC000001706747	342710186	/nfs/dbraw/zinc/71/01/86/342710186.db2.gz	AVCKKGDHUCWQCY-UHFFFAOYSA-N	-1	0	235.199	-1.279	40	0		BAABRM
NC(=O)NC(=O)c1nccnc1C(=O)[O-]	ZINC000001707724	181255338	/nfs/dbraw/zinc/25/53/38/181255338.db2.gz	MXZKUCFJKANFHU-UHFFFAOYSA-N	-1	0	210.149	-1.017	40	0		BAABRM
CC(=O)O[C@H](C(N)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000001725810	187584330	/nfs/dbraw/zinc/58/43/30/187584330.db2.gz	VOUFRFNBAKXREI-WDSKDSINSA-N	-1	0	233.176	-1.580	40	0		BAABRM
CC(=O)O[C@@H](C(N)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000001725811	383931584	/nfs/dbraw/zinc/93/15/84/383931584.db2.gz	VOUFRFNBAKXREI-RITPCOANSA-N	-1	0	233.176	-1.580	40	0		BAABRM
CC(=O)O[C@@H](C(=O)[O-])[C@H](OC(C)=O)C(N)=O	ZINC000001725812	342711449	/nfs/dbraw/zinc/71/14/49/342711449.db2.gz	VOUFRFNBAKXREI-NTSWFWBYSA-N	-1	0	233.176	-1.580	40	0		BAABRM
CC(=O)O[C@@H](C(N)=O)[C@@H](OC(C)=O)C(=O)[O-]	ZINC000001725813	188454767	/nfs/dbraw/zinc/45/47/67/188454767.db2.gz	VOUFRFNBAKXREI-PHDIDXHHSA-N	-1	0	233.176	-1.580	40	0		BAABRM
C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731782	342711624	/nfs/dbraw/zinc/71/16/24/342711624.db2.gz	XAEWTDMGFGHWFK-IMJSIDKUSA-N	-1	0	204.182	-1.622	40	0	endogenous,in-man	BAABRM
C[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731783	342711610	/nfs/dbraw/zinc/71/16/10/342711610.db2.gz	XAEWTDMGFGHWFK-DMTCNVIQSA-N	-1	0	204.182	-1.622	40	0	endogenous,in-man	BAABRM
C[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731784	342711598	/nfs/dbraw/zinc/71/15/98/342711598.db2.gz	XAEWTDMGFGHWFK-IUYQGCFVSA-N	-1	0	204.182	-1.622	40	0	endogenous,in-man	BAABRM
C[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731785	342711590	/nfs/dbraw/zinc/71/15/90/342711590.db2.gz	XAEWTDMGFGHWFK-QWWZWVQMSA-N	-1	0	204.182	-1.622	40	0	endogenous,in-man	BAABRM
Cn1c(=O)[nH]c2c([n-]c(=O)c(=O)n2C)c1=O	ZINC000001736143	180609370	/nfs/dbraw/zinc/60/93/70/180609370.db2.gz	FYLPUDJJGGLHDL-UHFFFAOYSA-N	-1	0	224.176	-2.386	40	0		BAABRM
COCCO[C@@H](C)C(=O)[C@@H](O)S(=O)(=O)[O-]	ZINC000001758497	174365624	/nfs/dbraw/zinc/36/56/24/174365624.db2.gz	ANSCAGKCMVALIV-FSPLSTOPSA-N	-1	0	242.249	-1.187	40	0		BAABRM
COCCO[C@H](C)C(=O)[C@@H](O)S(=O)(=O)[O-]	ZINC000001758499	174366411	/nfs/dbraw/zinc/36/64/11/174366411.db2.gz	ANSCAGKCMVALIV-VDTYLAMSSA-N	-1	0	242.249	-1.187	40	0		BAABRM
COCCO[C@@H](C)C(=O)[C@H](O)S(=O)(=O)[O-]	ZINC000001758500	174365811	/nfs/dbraw/zinc/36/58/11/174365811.db2.gz	ANSCAGKCMVALIV-CAHLUQPWSA-N	-1	0	242.249	-1.187	40	0		BAABRM
COCCO[C@H](C)C(=O)[C@H](O)S(=O)(=O)[O-]	ZINC000001758501	174366701	/nfs/dbraw/zinc/36/67/01/174366701.db2.gz	ANSCAGKCMVALIV-IYSWYEEDSA-N	-1	0	242.249	-1.187	40	0		BAABRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000001763954	342712162	/nfs/dbraw/zinc/71/21/62/342712162.db2.gz	UQHGAYSULGRWRG-WHFBIAKZSA-N	-1	0	234.208	-2.260	40	0	endogenous,in-man	BAABRM
CC(=O)Nc1c(=O)[nH]c(=O)[nH]c1C(=O)[O-]	ZINC000001857909	383939273	/nfs/dbraw/zinc/93/92/73/383939273.db2.gz	DMBDQASCLGLVDZ-UHFFFAOYSA-N	-1	0	213.149	-1.280	40	0		BAABRM
C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000001888747	342713455	/nfs/dbraw/zinc/71/34/55/342713455.db2.gz	JSIQVRIXMINMTA-ZDLURKLDSA-N	-1	0	248.235	-1.871	40	0	endogenous,in-vitro	BAABRM
COC(=O)C[C@@](O)(CC(=O)[O-])C(=O)OC	ZINC000002036686	346212546	/nfs/dbraw/zinc/21/25/46/346212546.db2.gz	OMIHCBSQSYMFDP-QMMMGPOBSA-N	-1	0	220.177	-1.072	40	0	biogenic,in-vitro	BAABRM
NC(=O)CC[C@@H](NC(=O)CF)C(=O)[O-]	ZINC000002048484	181226714	/nfs/dbraw/zinc/22/67/14/181226714.db2.gz	YFVUAPHESZWWFL-SCSAIBSYSA-N	-1	0	206.173	-1.209	40	0		BAABRM
CSCC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000002384813	342719633	/nfs/dbraw/zinc/71/96/33/342719633.db2.gz	WEDDFMCSUNNZJR-WDSKDSINSA-N	-1	0	236.293	-1.372	40	0	endogenous,in-man	BAABRM
O=C([O-])CC(=O)N1CCN(CCO)CC1	ZINC000002457180	383967059	/nfs/dbraw/zinc/96/70/59/383967059.db2.gz	XLHYKWPNPDXNFG-UHFFFAOYSA-N	-1	0	216.237	-1.402	40	0		BAABRM
CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000002522563	188274999	/nfs/dbraw/zinc/27/49/99/188274999.db2.gz	XXDVDTMEVBYRPK-XPUUQOCRSA-N	-1	0	245.279	-1.195	40	0	endogenous,in-man	BAABRM
[NH3+][C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002522588	342722430	/nfs/dbraw/zinc/72/24/30/342722430.db2.gz	VBKBDLMWICBSCY-IMJSIDKUSA-N	-1	0	220.181	-2.650	40	0	endogenous,in-man	BAABRM
[NH3+][C@H](CCC(=O)[O-])C(=O)NCS(=O)(=O)[O-]	ZINC000002522685	342722428	/nfs/dbraw/zinc/72/24/28/342722428.db2.gz	LMWMHMYRQVQGDY-SCSAIBSYSA-N	-1	0	240.237	-1.860	40	0		BAABRM
NC(=O)N1CCN(C(=O)C(=O)[O-])CC1	ZINC000002528806	181251730	/nfs/dbraw/zinc/25/17/30/181251730.db2.gz	MRLWVWDFBJVGGE-UHFFFAOYSA-N	-1	0	201.182	-1.706	40	0		BAABRM
CC(C)[C@H](NC=O)C(=O)NCC(=O)[O-]	ZINC000002556596	187245923	/nfs/dbraw/zinc/24/59/23/187245923.db2.gz	BYRXIJLJOQPLOG-ZETCQYMHSA-N	-1	0	202.210	-1.042	40	0		BAABRM
CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000002558960	187410245	/nfs/dbraw/zinc/41/02/45/187410245.db2.gz	IZJNUYGFKMBWKR-LURJTMIESA-N	-1	0	245.235	-2.043	40	0		BAABRM
CC(=O)N[C@@H](CO)C(=O)NCC(=O)[O-]	ZINC000002560841	383976482	/nfs/dbraw/zinc/97/64/82/383976482.db2.gz	DZSFFSREGMDONQ-YFKPBYRVSA-N	-1	0	204.182	-2.316	40	0		BAABRM
CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000002560966	342724357	/nfs/dbraw/zinc/72/43/57/342724357.db2.gz	KWBQPGIYEZKDEG-FSPLSTOPSA-N	-1	0	231.252	-1.586	40	0	endogenous,in-man	BAABRM
[NH3+][C@@H](CC(=O)[O-])C(=O)NCCC(=O)[O-]	ZINC000002560967	342724334	/nfs/dbraw/zinc/72/43/34/342724334.db2.gz	QEBITXUQTVPCSL-BYPYZUCNSA-N	-1	0	204.182	-1.621	40	0		BAABRM
[NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000002561006	181354168	/nfs/dbraw/zinc/35/41/68/181354168.db2.gz	SUENNJKZJSVCKD-BYPYZUCNSA-N	-1	0	247.207	-2.895	40	0		BAABRM
O=C([O-])C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002562361	383975704	/nfs/dbraw/zinc/97/57/04/383975704.db2.gz	KYQCXUMVJGMDNG-SHUUEZRQSA-N	-1	0	238.192	-3.534	40	0	in-vitro,metabolite	BAABRM
O=c1ccc(=O)n([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)[n-]1	ZINC000002566325	342724440	/nfs/dbraw/zinc/72/44/40/342724440.db2.gz	DGSIMEVNVKAFAF-GRQVRMODSA-N	-1	0	238.199	-1.208	40	0		BAABRM
C[C@](O)(COCCO)S(=O)(=O)[O-]	ZINC000003040306	388361494	/nfs/dbraw/zinc/36/14/94/388361494.db2.gz	HTSUSMNJTHWPQP-RXMQYKEDSA-N	-1	0	200.212	-1.408	40	0		BAABRM
C[C@@](O)(COCCO)S(=O)(=O)[O-]	ZINC000003040308	371855156	/nfs/dbraw/zinc/85/51/56/371855156.db2.gz	HTSUSMNJTHWPQP-YFKPBYRVSA-N	-1	0	200.212	-1.408	40	0		BAABRM
O=S(=O)([O-])CCN1CNC(=S)NC1	ZINC000003103775	343218347	/nfs/dbraw/zinc/21/83/47/343218347.db2.gz	VYAFXJOUOXCOMB-UHFFFAOYSA-N	-1	0	225.295	-1.431	40	0		BAABRM
O=c1nc2nc3[nH]onc3nc2c(=O)[n-]1	ZINC000003162998	344538051	/nfs/dbraw/zinc/53/80/51/344538051.db2.gz	BRSJGTWCJIXXMY-UHFFFAOYSA-N	-1	0	206.121	-1.457	40	0		BAABRM
O=C([O-])[C@@H](O)[C@@H](O)C(=O)Oc1ccccn1	ZINC000003604300	342735094	/nfs/dbraw/zinc/73/50/94/342735094.db2.gz	FGPOMQRJLFEKCN-NKWVEPMBSA-N	-1	0	227.172	-1.207	40	0		BAABRM
O=C([O-])[C@@H](O)[C@H](O)C(=O)Oc1ccccn1	ZINC000003604302	342735080	/nfs/dbraw/zinc/73/50/80/342735080.db2.gz	FGPOMQRJLFEKCN-BQBZGAKWSA-N	-1	0	227.172	-1.207	40	0		BAABRM
O=C([O-])[C@H](O)[C@@H](O)C(=O)Oc1ccccn1	ZINC000003604304	342734990	/nfs/dbraw/zinc/73/49/90/342734990.db2.gz	FGPOMQRJLFEKCN-RNFRBKRXSA-N	-1	0	227.172	-1.207	40	0		BAABRM
O=C([O-])[C@H](O)[C@H](O)C(=O)Oc1ccccn1	ZINC000003604306	342734900	/nfs/dbraw/zinc/73/49/00/342734900.db2.gz	FGPOMQRJLFEKCN-RQJHMYQMSA-N	-1	0	227.172	-1.207	40	0		BAABRM
O=c1ccc(=O)n([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)[n-]1	ZINC000004010456	342740720	/nfs/dbraw/zinc/74/07/20/342740720.db2.gz	DGSIMEVNVKAFAF-AYKAFODUSA-N	-1	0	238.199	-1.208	40	0		BAABRM
Cn1c2nc(N)n(CC(=O)[O-])c2c(=O)[nH]c1=O	ZINC000004133952	368042588	/nfs/dbraw/zinc/04/25/88/368042588.db2.gz	ZZQQELFGEUZGIG-UHFFFAOYSA-N	-1	0	239.191	-1.910	40	0		BAABRM
Nc1c(=O)[nH]c(=O)[nH]c1S(=O)(=O)[O-]	ZINC000004143498	342743193	/nfs/dbraw/zinc/74/31/93/342743193.db2.gz	KFUWLQOOBWAQPL-UHFFFAOYSA-N	-1	0	207.167	-2.108	40	0		BAABRM
CO[C@@H]1CO[C@@H]2[C@@H](NS(C)(=O)=O)CO[C@H]12	ZINC000004222787	372176494	/nfs/dbraw/zinc/17/64/94/372176494.db2.gz	VLCMVJLNAZBSDD-LXGUWJNJSA-N	-1	0	237.277	-1.283	40	0	biogenic,in-vitro	BAABRM
C[C@@H](O)[C@@H](O)[C@@H]1CNc2[nH]c(N)nc(=O)c2N1	ZINC000004228258	342744924	/nfs/dbraw/zinc/74/49/24/342744924.db2.gz	FNKQXYHWGSIFBK-ALEPSDHESA-N	-1	0	241.251	-1.700	40	0	endogenous,fda	BAABRM
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000004403323	574412269	/nfs/dbraw/zinc/41/22/69/574412269.db2.gz	GGWZPCSVNVCONW-RUTHBDMASA-N	-1	0	210.182	-3.105	40	0	endogenous,in-vitro	BAABRM
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000004403326	574412276	/nfs/dbraw/zinc/41/22/76/574412276.db2.gz	GGWZPCSVNVCONW-URLGYRAOSA-N	-1	0	210.182	-3.105	40	0	endogenous,in-vitro	BAABRM
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000004403327	574412278	/nfs/dbraw/zinc/41/22/78/574412278.db2.gz	GGWZPCSVNVCONW-GNFDWLABSA-N	-1	0	210.182	-3.105	40	0	endogenous,in-vitro	BAABRM
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000004403330	574412271	/nfs/dbraw/zinc/41/22/71/574412271.db2.gz	GGWZPCSVNVCONW-PQMKYFCFSA-N	-1	0	210.182	-3.105	40	0	endogenous,in-vitro	BAABRM
O=C([O-])[C@@H]1OCO[C@@H]2[C@@H](CO)OCO[C@@H]12	ZINC000004403777	342747621	/nfs/dbraw/zinc/74/76/21/342747621.db2.gz	BTGUTYBGUMWGBV-DBRKOABJSA-N	-1	0	220.177	-1.454	40	0		BAABRM
O=C([O-])[C@@H]1OCO[C@H]2[C@H]1OCO[C@H]2CO	ZINC000004403778	526292287	/nfs/dbraw/zinc/29/22/87/526292287.db2.gz	BTGUTYBGUMWGBV-BDVNFPICSA-N	-1	0	220.177	-1.454	40	0		BAABRM
O=C([O-])[C@@H]1OCO[C@@H]2[C@H]1OCO[C@H]2CO	ZINC000004403780	342747734	/nfs/dbraw/zinc/74/77/34/342747734.db2.gz	BTGUTYBGUMWGBV-VWDOSNQTSA-N	-1	0	220.177	-1.454	40	0		BAABRM
O=C([O-])C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004530777	346603940	/nfs/dbraw/zinc/60/39/40/346603940.db2.gz	BZZCQGGHDQIPST-XFRJFKNBSA-N	-1	0	208.166	-2.739	40	0		BAABRM
O=C([O-])C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004530778	518201450	/nfs/dbraw/zinc/20/14/50/518201450.db2.gz	BZZCQGGHDQIPST-WJXDMDLASA-N	-1	0	208.166	-2.739	40	0		BAABRM
O=C([O-])C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004530779	384985192	/nfs/dbraw/zinc/98/51/92/384985192.db2.gz	BZZCQGGHDQIPST-ZLVJYMQZSA-N	-1	0	208.166	-2.739	40	0		BAABRM
O=C([O-])C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004530780	346604080	/nfs/dbraw/zinc/60/40/80/346604080.db2.gz	BZZCQGGHDQIPST-RCWQHGGMSA-N	-1	0	208.166	-2.739	40	0		BAABRM
CC[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	ZINC000004593520	342749486	/nfs/dbraw/zinc/74/94/86/342749486.db2.gz	MFTQWNDYFASAIL-VAYJURFESA-N	-1	0	228.208	-1.160	40	0		BAABRM
CC[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@H]21	ZINC000004593522	342749288	/nfs/dbraw/zinc/74/92/88/342749288.db2.gz	MFTQWNDYFASAIL-YUPRTTJUSA-N	-1	0	228.208	-1.160	40	0		BAABRM
Nc1nc(N)c(S(=O)(=O)[O-])c(=O)[nH]1	ZINC000004715263	342751061	/nfs/dbraw/zinc/75/10/61/342751061.db2.gz	IMOWROIUNRTWAH-UHFFFAOYSA-N	-1	0	206.183	-1.819	40	0		BAABRM
CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004721246	174906718	/nfs/dbraw/zinc/90/67/18/174906718.db2.gz	BOFXVYGDIRCHEQ-FVMFUBRJSA-N	-1	0	208.166	-2.475	40	0		BAABRM
CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004721247	343975465	/nfs/dbraw/zinc/97/54/65/343975465.db2.gz	BOFXVYGDIRCHEQ-BGQSDYCZSA-N	-1	0	208.166	-2.475	40	0		BAABRM
CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004721248	344359023	/nfs/dbraw/zinc/35/90/23/344359023.db2.gz	BOFXVYGDIRCHEQ-WKYFMQCPSA-N	-1	0	208.166	-2.475	40	0		BAABRM
CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004721249	344359191	/nfs/dbraw/zinc/35/91/91/344359191.db2.gz	BOFXVYGDIRCHEQ-FTHTZEGESA-N	-1	0	208.166	-2.475	40	0		BAABRM
Nc1nc(=O)[nH]c(N)c1S(=O)(=O)[O-]	ZINC000004758235	342751823	/nfs/dbraw/zinc/75/18/23/342751823.db2.gz	NNANXJIDYTYZPT-UHFFFAOYSA-N	-1	0	206.183	-1.819	40	0		BAABRM
O=S(=O)([O-])c1nc[n+]([O-])c2[nH]cnc21	ZINC000004771925	342751932	/nfs/dbraw/zinc/75/19/32/342751932.db2.gz	NEBHKRRJVGTSRX-UHFFFAOYSA-N	-1	0	216.178	-1.162	40	0		BAABRM
Cc1nn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	ZINC000004876920	180393217	/nfs/dbraw/zinc/39/32/17/180393217.db2.gz	LXHOFEUVCQUXRZ-ACZMJKKPSA-N	-1	0	243.219	-2.119	40	0		BAABRM
Cc1nn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	ZINC000004876921	180393104	/nfs/dbraw/zinc/39/31/04/180393104.db2.gz	LXHOFEUVCQUXRZ-VQVTYTSYSA-N	-1	0	243.219	-2.119	40	0		BAABRM
Cc1nn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	ZINC000004876923	180393114	/nfs/dbraw/zinc/39/31/14/180393114.db2.gz	LXHOFEUVCQUXRZ-DSYKOEDSSA-N	-1	0	243.219	-2.119	40	0		BAABRM
Nc1cc(S(=O)(=O)[O-])nc(N)[n+]1[O-]	ZINC000004983793	181690665	/nfs/dbraw/zinc/69/06/65/181690665.db2.gz	MIKLZYRDFVRHCB-UHFFFAOYSA-N	-1	0	206.183	-1.874	40	0		BAABRM
CS(=O)(=O)c1n[n-]c(=N[N+](=O)[O-])[nH]1	ZINC000005045635	387473244	/nfs/dbraw/zinc/47/32/44/387473244.db2.gz	YALWHFPDJRKEDU-UHFFFAOYSA-N	-1	0	207.171	-1.188	40	0		BAABRM
Nc1ncnc2c1ncn2C[C@H](O)C(=O)[O-]	ZINC000005163044	385019398	/nfs/dbraw/zinc/01/93/98/385019398.db2.gz	UHOFECKRSHSYNE-BYPYZUCNSA-N	-1	0	223.192	-1.146	40	0	in-vitro	BAABRM
NC(=S)NNC1(O)C(=O)[N-]C(=O)NC1=O	ZINC000005187431	188277924	/nfs/dbraw/zinc/27/79/24/188277924.db2.gz	GOHDTOFXBVDEDM-UHFFFAOYSA-N	-1	0	233.209	-3.621	40	0		BAABRM
Nc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[O-]	ZINC000005353111	342762508	/nfs/dbraw/zinc/76/25/08/342762508.db2.gz	ZBYPKPGOGVNNCC-UHFFFAOYSA-N	-1	0	207.167	-1.283	40	0		BAABRM
O=c1[n-]c(=O)n(CN2CCCCC2)c(=O)[nH]1	ZINC000005375697	342762843	/nfs/dbraw/zinc/76/28/43/342762843.db2.gz	HZUSJDWESKCXED-UHFFFAOYSA-N	-1	0	226.236	-1.332	40	0		BAABRM
O=S([O-])O[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000005382686	182964256	/nfs/dbraw/zinc/96/42/56/182964256.db2.gz	QYODKVAOERBGKD-IUYQGCFVSA-N	-1	0	216.236	-1.702	40	0		BAABRM
O=S([O-])O[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000005382687	346615723	/nfs/dbraw/zinc/61/57/23/346615723.db2.gz	QYODKVAOERBGKD-IMJSIDKUSA-N	-1	0	216.236	-1.702	40	0		BAABRM
O=S([O-])O[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000005382694	346615503	/nfs/dbraw/zinc/61/55/03/346615503.db2.gz	QYODKVAOERBGKD-QWWZWVQMSA-N	-1	0	216.236	-1.702	40	0		BAABRM
O=S([O-])O[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000005382695	346615690	/nfs/dbraw/zinc/61/56/90/346615690.db2.gz	QYODKVAOERBGKD-DMTCNVIQSA-N	-1	0	216.236	-1.702	40	0		BAABRM
O=c1[n-]c(=O)n(Br)c(=O)[nH]1	ZINC000005425204	360490204	/nfs/dbraw/zinc/49/02/04/360490204.db2.gz	MWSLLEWOGABAFW-UHFFFAOYSA-N	-1	0	207.971	-1.617	40	0		BAABRM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)o1	ZINC000005502194	342764838	/nfs/dbraw/zinc/76/48/38/342764838.db2.gz	XIRKXQIOPDWGMW-MGCNEYSASA-N	-1	0	234.164	-3.259	40	0		BAABRM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)o1	ZINC000005502215	342764711	/nfs/dbraw/zinc/76/47/11/342764711.db2.gz	XIRKXQIOPDWGMW-SQOUGZDYSA-N	-1	0	234.164	-3.259	40	0		BAABRM
O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)o1	ZINC000005502307	342764940	/nfs/dbraw/zinc/76/49/40/342764940.db2.gz	XIRKXQIOPDWGMW-NEEWWZBLSA-N	-1	0	234.164	-3.259	40	0		BAABRM
O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)o1	ZINC000005502329	342764882	/nfs/dbraw/zinc/76/48/82/342764882.db2.gz	XIRKXQIOPDWGMW-SKNVOMKLSA-N	-1	0	234.164	-3.259	40	0		BAABRM
CN1CC(C(=O)[O-])=Nc2c1nc(N)[nH]c2=O	ZINC000005502659	132244382	/nfs/dbraw/zinc/24/43/82/132244382.db2.gz	LLLLJZKILITAII-UHFFFAOYSA-N	-1	0	223.192	-1.041	40	0	in-vitro	BAABRM
COC(=O)c1nc(-[n+]2noc(=O)[n-]2)n[n-]1	ZINC000005558116	342766015	/nfs/dbraw/zinc/76/60/15/342766015.db2.gz	VCSPSJOQJKQZFE-UHFFFAOYSA-O	-1	0	213.133	-2.456	40	0		BAABRM
CC(=O)CC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000005631656	342767528	/nfs/dbraw/zinc/76/75/28/342767528.db2.gz	WSFJJLFAKOKRHZ-YFKPBYRVSA-N	-1	0	216.193	-1.590	40	0		BAABRM
CC(=O)CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000005631663	387579229	/nfs/dbraw/zinc/57/92/29/387579229.db2.gz	QZOPNCWSABNTFG-LURJTMIESA-N	-1	0	230.220	-1.200	40	0		BAABRM
CC(=O)CC(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000005631688	188103382	/nfs/dbraw/zinc/10/33/82/188103382.db2.gz	WSFJJLFAKOKRHZ-RXMQYKEDSA-N	-1	0	216.193	-1.590	40	0		BAABRM
CC(=O)CC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000005631691	323668571	/nfs/dbraw/zinc/66/85/71/323668571.db2.gz	QZOPNCWSABNTFG-ZCFIWIBFSA-N	-1	0	230.220	-1.200	40	0		BAABRM
NC(=O)c1ccccc1C(=O)[N-]S(N)(=O)=O	ZINC000005771492	191123313	/nfs/dbraw/zinc/12/33/13/191123313.db2.gz	RQJUOJKVTPNLHQ-UHFFFAOYSA-N	-1	0	243.244	-1.281	40	0		BAABRM
Nc1ncnc2c1ncn2[C@H](N)C(=O)[O-]	ZINC000006277172	385096945	/nfs/dbraw/zinc/09/69/45/385096945.db2.gz	DDYHJWQIVFWXCX-YFKPBYRVSA-N	-1	0	208.181	-1.050	40	0		BAABRM
Nc1ncnc2c1ncn2[C@@H](N)C(=O)[O-]	ZINC000006277173	385096885	/nfs/dbraw/zinc/09/68/85/385096885.db2.gz	DDYHJWQIVFWXCX-RXMQYKEDSA-N	-1	0	208.181	-1.050	40	0		BAABRM
CS(=O)(=O)CC[C@H]([NH3+])P(=O)([O-])[O-]	ZINC000006425006	385114482	/nfs/dbraw/zinc/11/44/82/385114482.db2.gz	OVQVMRUICUZELT-SCSAIBSYSA-N	-1	0	217.183	-1.116	40	0		BAABRM
Cn1cnc2c1=S(=O)([O-])NC(=O)N=2	ZINC000006523773	342778925	/nfs/dbraw/zinc/77/89/25/342778925.db2.gz	NAURAVAMLHGTTC-UHFFFAOYSA-N	-1	0	202.195	-1.314	40	0		BAABRM
Cn1cnc2c1c(=O)n(CC(=O)[O-])c(=O)n2C	ZINC000008462533	342799187	/nfs/dbraw/zinc/79/91/87/342799187.db2.gz	YCTSCXLOPJCPDH-UHFFFAOYSA-O	-1	0	239.211	-2.063	40	0		BAABRM
Cn1c2[nH]c(CC(=O)[O-])nc2c(=O)n(C)c1=O	ZINC000008581217	180610825	/nfs/dbraw/zinc/61/08/25/180610825.db2.gz	ROGKZDYGTGQMHE-UHFFFAOYSA-N	-1	0	238.203	-1.413	40	0		BAABRM
Nc1nc(=O)c(NC=O)c(NCCO)[nH]1	ZINC000008615468	346679104	/nfs/dbraw/zinc/67/91/04/346679104.db2.gz	UQYHXLXFQRFMQG-UHFFFAOYSA-N	-1	0	213.197	-1.675	40	0		BAABRM
C[C@@H](C(=O)[O-])N1C(=O)N[C@H]2NC(=O)N[C@@H]21	ZINC000012660694	368145621	/nfs/dbraw/zinc/14/56/21/368145621.db2.gz	RTILMVAHPIJRJE-PZGQECOJSA-N	-1	0	214.181	-1.550	40	0		BAABRM
Cn1c(=O)[nH]c(=O)c2c(C(=O)[O-])cc(=O)[nH]c21	ZINC000013362673	180609062	/nfs/dbraw/zinc/60/90/62/180609062.db2.gz	IIJDXICNYZELAI-UHFFFAOYSA-N	-1	0	237.171	-1.387	40	0		BAABRM
O=C([O-])[C@H](O)[C@@H](O)C(=O)Oc1cccnc1	ZINC000014684175	342884260	/nfs/dbraw/zinc/88/42/60/342884260.db2.gz	KJAYUZVBMKIAGE-RNFRBKRXSA-N	-1	0	227.172	-1.207	40	0	in-man	BAABRM
O=C([O-])[C@@H](O)[C@H](O)C(=O)Oc1cccnc1	ZINC000014684176	342884287	/nfs/dbraw/zinc/88/42/87/342884287.db2.gz	KJAYUZVBMKIAGE-BQBZGAKWSA-N	-1	0	227.172	-1.207	40	0	in-man	BAABRM
O=C([O-])[C@H](O)[C@H](O)C(=O)Oc1cccnc1	ZINC000014684177	182610190	/nfs/dbraw/zinc/61/01/90/182610190.db2.gz	KJAYUZVBMKIAGE-RQJHMYQMSA-N	-1	0	227.172	-1.207	40	0	in-man	BAABRM
O=C([O-])CNC(=O)CN1C(=O)CSC1=O	ZINC000015057091	182463436	/nfs/dbraw/zinc/46/34/36/182463436.db2.gz	RKHWAKHFMFAZSD-UHFFFAOYSA-N	-1	0	232.217	-1.117	40	0		BAABRM
O=c1[n-]c(=O)c([C@H](O)[C@H](O)[C@@H](O)CO)n[nH]1	ZINC000016136247	347167724	/nfs/dbraw/zinc/16/77/24/347167724.db2.gz	IRHVDTOBGAGTEF-RMXLIXJLSA-N	-1	0	233.180	-3.794	40	0		BAABRM
O=c1[n-]c(=O)c([C@H](O)[C@@H](O)[C@@H](O)CO)n[nH]1	ZINC000016136251	347167275	/nfs/dbraw/zinc/16/72/75/347167275.db2.gz	IRHVDTOBGAGTEF-SMYKQSBYSA-N	-1	0	233.180	-3.794	40	0		BAABRM
Nn1c(=O)[nH]nc(CCC(=O)[O-])c1=O	ZINC000016136293	136275094	/nfs/dbraw/zinc/27/50/94/136275094.db2.gz	QBFHJRKLSVPPSX-UHFFFAOYSA-N	-1	0	200.154	-2.337	40	0		BAABRM
Cn1c2[nH]c(=O)c(=O)[n-]c2c(=O)n(C)c1=O	ZINC000016943074	180609961	/nfs/dbraw/zinc/60/99/61/180609961.db2.gz	YAPQSPLVRCMXQT-UHFFFAOYSA-N	-1	0	224.176	-2.386	40	0		BAABRM
O=c1[n-]c(=O)c(S(=O)(=O)N2CCCC2)n[nH]1	ZINC000017020202	183011549	/nfs/dbraw/zinc/01/15/49/183011549.db2.gz	VWTBHYDMWWAMSG-UHFFFAOYSA-N	-1	0	246.248	-1.345	40	0		BAABRM
CS(=O)(=O)c1nc2[nH]c(=O)[nH]c2c(=O)[n-]1	ZINC000017289232	384486269	/nfs/dbraw/zinc/48/62/69/384486269.db2.gz	ICYVTTARDZBDNT-UHFFFAOYSA-N	-1	0	230.205	-1.245	40	0		BAABRM
NS(=O)(=O)c1nc2[nH]cnc2c(=O)[n-]1	ZINC000017315542	342923466	/nfs/dbraw/zinc/92/34/66/342923466.db2.gz	AJCFTCUCSNAZMN-UHFFFAOYSA-N	-1	0	215.194	-1.294	40	0		BAABRM
O=S(=O)([O-])CN1CCN(CCO)CC1	ZINC000019366017	342946905	/nfs/dbraw/zinc/94/69/05/342946905.db2.gz	FIBMVGIMBWAZQO-UHFFFAOYSA-N	-1	0	224.282	-1.558	40	0		BAABRM
O=C([O-])C1CCN(C(=O)Cn2cnnn2)CC1	ZINC000019512552	385297687	/nfs/dbraw/zinc/29/76/87/385297687.db2.gz	XNMIRJRCLONKQG-UHFFFAOYSA-N	-1	0	239.235	-1.004	40	0		BAABRM
Cn1cc(C(=O)N[C@@H](CO)C(=O)[O-])cn1	ZINC000020215875	180633824	/nfs/dbraw/zinc/63/38/24/180633824.db2.gz	CYXDPQISCOMXAN-LURJTMIESA-N	-1	0	213.193	-1.405	40	0		BAABRM
Cn1cc(C(=O)N[C@H](CO)C(=O)[O-])cn1	ZINC000020215877	371244278	/nfs/dbraw/zinc/24/42/78/371244278.db2.gz	CYXDPQISCOMXAN-ZCFIWIBFSA-N	-1	0	213.193	-1.405	40	0		BAABRM
Cc1nnc(SCC(=O)[O-])n(N)c1=O	ZINC000020395651	385459793	/nfs/dbraw/zinc/45/97/93/385459793.db2.gz	LPXWMZHNHRIFCS-UHFFFAOYSA-N	-1	0	216.222	-1.163	40	0		BAABRM
CS(=O)(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000021953516	175431385	/nfs/dbraw/zinc/43/13/85/175431385.db2.gz	NMVBRLONLDQMGV-GSVOUGTGSA-N	-1	0	210.211	-2.136	40	0		BAABRM
CC(C)[C@H](O)[C@@]1(C(=O)[O-])NC(=O)[C@H](C)[C@@H]1O	ZINC000022060718	527744586	/nfs/dbraw/zinc/74/45/86/527744586.db2.gz	USVJHCXEVSVUEZ-NBBQQVJHSA-N	-1	0	231.248	-1.047	40	0		BAABRM
O=C([O-])C[C@@H]1CN=C(N2CCOCC2)NC1=O	ZINC000022126945	384736708	/nfs/dbraw/zinc/73/67/08/384736708.db2.gz	YLNLBFXWYCZNLP-SSDOTTSWSA-N	-1	0	241.247	-1.105	40	0		BAABRM
O=C([O-])C[C@H]1CN=C(N2CCOCC2)NC1=O	ZINC000022126948	384736362	/nfs/dbraw/zinc/73/63/62/384736362.db2.gz	YLNLBFXWYCZNLP-ZETCQYMHSA-N	-1	0	241.247	-1.105	40	0		BAABRM
Cn1c(CC(=O)[O-])nnc1S(C)(=O)=O	ZINC000026466997	259406257	/nfs/dbraw/zinc/40/62/57/259406257.db2.gz	SCLRNAIUYYHDHK-UHFFFAOYSA-N	-1	0	219.222	-1.154	40	0		BAABRM
CCOC(=O)Cc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000026898885	170235398	/nfs/dbraw/zinc/23/53/98/170235398.db2.gz	UVINUVSNJBJBTL-UHFFFAOYSA-N	-1	0	214.177	-1.126	40	0		BAABRM
O=c1[n-]c(=O)n(CN2CCOCC2)c(=O)[nH]1	ZINC000033773194	343260874	/nfs/dbraw/zinc/26/08/74/343260874.db2.gz	FSYHBSYLCFINEU-UHFFFAOYSA-N	-1	0	228.208	-2.485	40	0		BAABRM
NC(=O)OC[C@@H]1[C@H](N)C(=O)N1S(=O)(=O)[O-]	ZINC000034067081	350253334	/nfs/dbraw/zinc/25/33/34/350253334.db2.gz	XVAYDLJEBGHLSX-GBXIJSLDSA-N	-1	0	239.209	-2.577	40	0		BAABRM
O=c1[n-]c(=O)c([C@@H](O)[C@@H](O)[C@@H](O)CO)n[nH]1	ZINC000035193491	342746570	/nfs/dbraw/zinc/74/65/70/342746570.db2.gz	IRHVDTOBGAGTEF-MDZRLIFHSA-N	-1	0	233.180	-3.382	40	0		BAABRM
O=c1[n-]c(=O)c([C@@H](O)[C@@H](O)[C@H](O)CO)n[nH]1	ZINC000035193493	188456939	/nfs/dbraw/zinc/45/69/39/188456939.db2.gz	IRHVDTOBGAGTEF-UCZIYFJWSA-N	-1	0	233.180	-3.382	40	0		BAABRM
O=c1[n-]c(=O)c([C@@H](O)[C@H](O)[C@@H](O)CO)n[nH]1	ZINC000035193494	342746627	/nfs/dbraw/zinc/74/66/27/342746627.db2.gz	IRHVDTOBGAGTEF-PGIPBFRLSA-N	-1	0	233.180	-3.382	40	0		BAABRM
O=c1[n-]c(=O)c([C@@H](O)[C@H](O)[C@H](O)CO)n[nH]1	ZINC000035193496	342746604	/nfs/dbraw/zinc/74/66/04/342746604.db2.gz	IRHVDTOBGAGTEF-WITFEUSKSA-N	-1	0	233.180	-3.382	40	0		BAABRM
O=C([O-])[C@H]1CN(C[P@](=O)([O-])O)CC[NH2+]1	ZINC000038327482	343373660	/nfs/dbraw/zinc/37/36/60/343373660.db2.gz	ILRBBHJXTYIHTP-RXMQYKEDSA-N	-1	0	224.153	-1.520	40	0	in-vitro	BAABRM
O=C([O-])[C@@H]1CN(C[P@](=O)([O-])O)CC[NH2+]1	ZINC000038327484	343373777	/nfs/dbraw/zinc/37/37/77/343373777.db2.gz	ILRBBHJXTYIHTP-YFKPBYRVSA-N	-1	0	224.153	-1.520	40	0	in-vitro	BAABRM
COc1cc2[nH]c(C(=O)[O-])c(N)c2cc1OC	ZINC000039214982	347185676	/nfs/dbraw/zinc/18/56/76/347185676.db2.gz	ICBLEQAEEDQKFF-JTQLQIEISA-N	-1	0	236.227	-1.143	40	0		BAABRM
O=c1[n-]c2c([nH]c1=O)=C[C@H]1N=CN=C1C=2	ZINC000039599905	347191676	/nfs/dbraw/zinc/19/16/76/347191676.db2.gz	AVYPYRKZNIYOSX-SCSAIBSYSA-N	-1	0	202.173	-2.511	40	0		BAABRM
O=c1[n-]c2c([nH]c1=O)=C[C@@H]1N=CN=C1C=2	ZINC000039599908	347191807	/nfs/dbraw/zinc/19/18/07/347191807.db2.gz	AVYPYRKZNIYOSX-BYPYZUCNSA-N	-1	0	202.173	-2.511	40	0		BAABRM
Cn1nc(S(=O)(=O)[N-]N)c(=O)n(C)c1=O	ZINC000040537717	387579791	/nfs/dbraw/zinc/57/97/91/387579791.db2.gz	KCUNZBLXFOMFBV-UHFFFAOYSA-N	-1	0	235.225	-3.369	40	0		BAABRM
CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	ZINC000043703075	384299429	/nfs/dbraw/zinc/29/94/29/384299429.db2.gz	CYFDVACLVSCARX-YFKPBYRVSA-N	-1	0	209.223	-1.269	40	0		BAABRM
CS(=O)(=O)N1CCO[C@@H](C(=O)[O-])C1	ZINC000043703076	175428000	/nfs/dbraw/zinc/42/80/00/175428000.db2.gz	CYFDVACLVSCARX-RXMQYKEDSA-N	-1	0	209.223	-1.269	40	0		BAABRM
Cn1nnc(N2C[C@H](C(=O)[O-])CC2=O)n1	ZINC000045887873	180861839	/nfs/dbraw/zinc/86/18/39/180861839.db2.gz	CZZIQMUVDCFOOA-SCSAIBSYSA-N	-1	0	211.181	-1.352	40	0		BAABRM
Cn1nnc(N2C[C@@H](C(=O)[O-])CC2=O)n1	ZINC000045887878	388001930	/nfs/dbraw/zinc/00/19/30/388001930.db2.gz	CZZIQMUVDCFOOA-BYPYZUCNSA-N	-1	0	211.181	-1.352	40	0		BAABRM
C[S@@](=O)c1nn2c([n-]1)nc(=O)cc2N	ZINC000049474278	384536561	/nfs/dbraw/zinc/53/65/61/384536561.db2.gz	VGIGQCAMSSSDLY-AWEZNQCLSA-N	-1	0	213.222	-1.263	40	0		BAABRM
C[S@](=O)c1nn2c([n-]1)nc(=O)cc2N	ZINC000049474279	384537202	/nfs/dbraw/zinc/53/72/02/384537202.db2.gz	VGIGQCAMSSSDLY-CQSZACIVSA-N	-1	0	213.222	-1.263	40	0		BAABRM
CS(=O)(=O)c1nn2c([n-]1)nc(=O)cc2N	ZINC000049474280	384537105	/nfs/dbraw/zinc/53/71/05/384537105.db2.gz	UYGSCPZRXNLKKI-UHFFFAOYSA-N	-1	0	229.221	-1.597	40	0		BAABRM
CCS(=O)(=O)c1nn2c([n-]1)nc(=O)cc2N	ZINC000049474281	170624505	/nfs/dbraw/zinc/62/45/05/170624505.db2.gz	OCQMVCZGUJMWCO-UHFFFAOYSA-N	-1	0	243.248	-1.207	40	0		BAABRM
COCCNC(=O)Cn1cc(C(=O)[O-])nn1	ZINC000050213034	174321996	/nfs/dbraw/zinc/32/19/96/174321996.db2.gz	AVHXTOQLTZQOFW-UHFFFAOYSA-N	-1	0	228.208	-1.261	40	0		BAABRM
O=C([O-])c1cn(CC(=O)N2CCOCC2)nn1	ZINC000050213527	182587000	/nfs/dbraw/zinc/58/70/00/182587000.db2.gz	UCWFKLOFLUMDMA-UHFFFAOYSA-N	-1	0	240.219	-1.165	40	0		BAABRM
Cn1c(=O)c2nc(C(=O)[O-])cnc2n(C)c1=O	ZINC000062710491	398302238	/nfs/dbraw/zinc/30/22/38/398302238.db2.gz	OWNWQWKKGLJRSV-UHFFFAOYSA-N	-1	0	236.187	-1.275	40	0		BAABRM
[NH3+][C@@H](Cn1cc(C(=O)[O-])nn1)C(=O)[O-]	ZINC000064573062	388669479	/nfs/dbraw/zinc/66/94/79/388669479.db2.gz	FOAQSAOIBZTITH-VKHMYHEASA-N	-1	0	200.154	-1.612	40	0		BAABRM
NC(=[NH2+])N(CC(=O)[O-])C[P@@](=O)([O-])O	ZINC000066339601	181187629	/nfs/dbraw/zinc/18/76/29/181187629.db2.gz	ANHXJQGWAVJYPQ-UHFFFAOYSA-N	-1	0	211.114	-1.598	40	0		BAABRM
CC(=O)N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000067896205	388408173	/nfs/dbraw/zinc/40/81/73/388408173.db2.gz	QETGQWYJVWLUHM-LURJTMIESA-N	-1	0	241.203	-1.874	40	0	biogenic,in-vitro	BAABRM
O=C([O-])C1CN(C(=O)c2ccc(=O)[nH]n2)C1	ZINC000070569327	343141265	/nfs/dbraw/zinc/14/12/65/343141265.db2.gz	NNUPHNIFKZIDTC-UHFFFAOYSA-N	-1	0	223.188	-1.074	40	0		BAABRM
O=C([O-])C1CN(CC(=O)N2CCOCC2)C1	ZINC000070569577	343141429	/nfs/dbraw/zinc/14/14/29/343141429.db2.gz	ZHCJZDASDAPPKH-UHFFFAOYSA-N	-1	0	228.248	-1.138	40	0		BAABRM
COCCNC(=O)CN1CC(C(=O)[O-])C1	ZINC000070569632	343141660	/nfs/dbraw/zinc/14/16/60/343141660.db2.gz	WHJPQCOEGVNXOC-UHFFFAOYSA-N	-1	0	216.237	-1.235	40	0		BAABRM
O=C([O-])c1cnc(N2CCNC(=O)C2)[nH]c1=O	ZINC000072220996	259319246	/nfs/dbraw/zinc/31/92/46/259319246.db2.gz	NSRSOTVDUNALIQ-UHFFFAOYSA-N	-1	0	238.203	-1.183	40	0		BAABRM
CN1C(=O)[C@H](CC(=O)[O-])NS1(=O)=O	ZINC000075615441	398343744	/nfs/dbraw/zinc/34/37/44/398343744.db2.gz	FOXZNFLVVQJELX-VKHMYHEASA-N	-1	0	208.195	-1.864	40	0		BAABRM
CN1C(=O)[C@@H](CC(=O)[O-])NS1(=O)=O	ZINC000075615445	398343736	/nfs/dbraw/zinc/34/37/36/398343736.db2.gz	FOXZNFLVVQJELX-GSVOUGTGSA-N	-1	0	208.195	-1.864	40	0		BAABRM
COCCn1c(=O)[nH]cc(C(=O)[O-])c1=O	ZINC000078401778	384443690	/nfs/dbraw/zinc/44/36/90/384443690.db2.gz	JNBVEFBQTHJYPT-UHFFFAOYSA-N	-1	0	214.177	-1.119	40	0		BAABRM
Cn1c(N)c(C(=O)CC(=O)[O-])c(=O)n(C)c1=O	ZINC000079006501	180621179	/nfs/dbraw/zinc/62/11/79/180621179.db2.gz	HFXDFVCCKPRECG-UHFFFAOYSA-N	-1	0	241.203	-1.676	40	0		BAABRM
COC(=O)[C@H]1CN(CC(=O)[O-])CCN1C(C)=O	ZINC000079420105	384144634	/nfs/dbraw/zinc/14/46/34/384144634.db2.gz	UWVXQFKYTHKANU-MRVPVSSYSA-N	-1	0	244.247	-1.223	40	0		BAABRM
COC(=O)[C@@H]1CN(CC(=O)[O-])CCN1C(C)=O	ZINC000079420106	384144010	/nfs/dbraw/zinc/14/40/10/384144010.db2.gz	UWVXQFKYTHKANU-QMMMGPOBSA-N	-1	0	244.247	-1.223	40	0		BAABRM
C[C@@]1(C(=O)[O-])O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000088465994	176528402	/nfs/dbraw/zinc/52/84/02/176528402.db2.gz	LCUVNMXNGSEBHT-BYRSARFCSA-N	-1	0	208.166	-2.739	40	0		BAABRM
C[C@]1(C(=O)[O-])O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000088465998	387855886	/nfs/dbraw/zinc/85/58/86/387855886.db2.gz	LCUVNMXNGSEBHT-KJZJDBPNSA-N	-1	0	208.166	-2.739	40	0		BAABRM
C[C@@]1(C(=O)[O-])O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000088466000	387854654	/nfs/dbraw/zinc/85/46/54/387854654.db2.gz	LCUVNMXNGSEBHT-MCPXVRLYSA-N	-1	0	208.166	-2.739	40	0		BAABRM
C[C@]1(C(=O)[O-])O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000088466005	177458215	/nfs/dbraw/zinc/45/82/15/177458215.db2.gz	LCUVNMXNGSEBHT-QTCJEDDBSA-N	-1	0	208.166	-2.739	40	0		BAABRM
O=C([O-])[C@H](O)[C@@]1(O)OC(=O)[C@H](O)[C@H]1O	ZINC000088466486	182837687	/nfs/dbraw/zinc/83/76/87/182837687.db2.gz	SZHSHWNTCPLDGC-XQOIJOSQSA-N	-1	0	208.122	-3.601	40	0		BAABRM
COC(=O)C[C@@](O)(C(=O)[O-])C(=O)OC	ZINC000090513884	256565144	/nfs/dbraw/zinc/56/51/44/256565144.db2.gz	FETDIFFICNMXPP-SSDOTTSWSA-N	-1	0	206.150	-1.462	40	0		BAABRM
COC(=O)C[C@](O)(C(=O)[O-])C(=O)OC	ZINC000090513886	388653318	/nfs/dbraw/zinc/65/33/18/388653318.db2.gz	FETDIFFICNMXPP-ZETCQYMHSA-N	-1	0	206.150	-1.462	40	0		BAABRM
CC1(C)OC[C@@H]([C@H]2OC(=O)C(O)=C2[O-])O1	ZINC000095929248	371357751	/nfs/dbraw/zinc/35/77/51/371357751.db2.gz	MISOEURIHVOGJZ-JSKYLQRQSA-N	-1	0	216.189	-1.007	40	0		BAABRM
CNC(=O)C1=NN(CC(=O)[O-])C(=O)CC1	ZINC000096515995	173223202	/nfs/dbraw/zinc/22/32/02/173223202.db2.gz	SBXRAIRDMQMOAY-UHFFFAOYSA-N	-1	0	213.193	-1.205	40	0		BAABRM
CNC(=O)c1ccc(=O)n(CC(=O)[O-])n1	ZINC000096516002	187289043	/nfs/dbraw/zinc/28/90/43/187289043.db2.gz	YRLPRWIXRZVVSF-UHFFFAOYSA-N	-1	0	211.177	-1.313	40	0		BAABRM
O=C([O-])C1=NO[C@@H]2CS(=O)(=O)C[C@@H]12	ZINC000096532878	385284505	/nfs/dbraw/zinc/28/45/05/385284505.db2.gz	OFQTVRVEZKDMKD-QWWZWVQMSA-N	-1	0	205.191	-1.130	40	0		BAABRM
O=C([O-])C1=NO[C@@H]2CS(=O)(=O)C[C@H]12	ZINC000096532880	385284570	/nfs/dbraw/zinc/28/45/70/385284570.db2.gz	OFQTVRVEZKDMKD-IUYQGCFVSA-N	-1	0	205.191	-1.130	40	0		BAABRM
O=C([O-])C1=NO[C@H]2CS(=O)(=O)C[C@@H]12	ZINC000096532882	385285610	/nfs/dbraw/zinc/28/56/10/385285610.db2.gz	OFQTVRVEZKDMKD-DMTCNVIQSA-N	-1	0	205.191	-1.130	40	0		BAABRM
O=C([O-])C1=NO[C@H]2CS(=O)(=O)C[C@H]12	ZINC000096532884	385284359	/nfs/dbraw/zinc/28/43/59/385284359.db2.gz	OFQTVRVEZKDMKD-IMJSIDKUSA-N	-1	0	205.191	-1.130	40	0		BAABRM
O=C([O-])[C@@H]1[C@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]12	ZINC000096532915	343761432	/nfs/dbraw/zinc/76/14/32/343761432.db2.gz	IFJAZPAUUQXABX-XZBKPIIZSA-N	-1	0	220.246	-1.030	40	0		BAABRM
O=C([O-])[C@@H]1[C@H](CO)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000096532917	368304354	/nfs/dbraw/zinc/30/43/54/368304354.db2.gz	IFJAZPAUUQXABX-DBRKOABJSA-N	-1	0	220.246	-1.030	40	0		BAABRM
O=C([O-])[C@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@H]1CO	ZINC000096532920	182524176	/nfs/dbraw/zinc/52/41/76/182524176.db2.gz	IFJAZPAUUQXABX-JRTVQGFMSA-N	-1	0	220.246	-1.030	40	0		BAABRM
O=C([O-])[C@H]1[C@H]2CS(=O)(=O)C[C@@H]2[C@H]1CO	ZINC000096532921	385284902	/nfs/dbraw/zinc/28/49/02/385284902.db2.gz	IFJAZPAUUQXABX-MVIOUDGNSA-N	-1	0	220.246	-1.030	40	0		BAABRM
C[C@H]1O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000097974745	346710077	/nfs/dbraw/zinc/71/00/77/346710077.db2.gz	NLMDZXKCTWKRSQ-IBISWUOJSA-N	-1	0	242.249	-1.297	40	0		BAABRM
O=C1O[C@H]([C@@H](O)[C@@H](O)CO)C([O-])=C1O	ZINC000100637954	182836885	/nfs/dbraw/zinc/83/68/85/182836885.db2.gz	ILBBPBRROBHKQL-SFCRRXBPSA-N	-1	0	206.150	-2.047	40	0		BAABRM
O=C1O[C@H]([C@@H](O)[C@H](O)CO)C([O-])=C1O	ZINC000100637955	384649633	/nfs/dbraw/zinc/64/96/33/384649633.db2.gz	ILBBPBRROBHKQL-FYRZXUJBSA-N	-1	0	206.150	-2.047	40	0		BAABRM
O=C1O[C@H]([C@H](O)[C@@H](O)CO)C([O-])=C1O	ZINC000100637956	384649844	/nfs/dbraw/zinc/64/98/44/384649844.db2.gz	ILBBPBRROBHKQL-ZQVFRVBTSA-N	-1	0	206.150	-2.047	40	0		BAABRM
O=C1O[C@H]([C@H](O)[C@H](O)CO)C([O-])=C1O	ZINC000100637957	384649565	/nfs/dbraw/zinc/64/95/65/384649565.db2.gz	ILBBPBRROBHKQL-ULKCASBJSA-N	-1	0	206.150	-2.047	40	0		BAABRM
Cn1[n-]c([C@@H]2CN(CC(N)=O)CCO2)cc1=O	ZINC000100683556	384651752	/nfs/dbraw/zinc/65/17/52/384651752.db2.gz	IRLVRQLDKZAEKF-QMMMGPOBSA-N	-1	0	240.263	-1.016	40	0		BAABRM
Cn1[n-]c([C@H]2CN(CC(N)=O)CCO2)cc1=O	ZINC000100683559	384651923	/nfs/dbraw/zinc/65/19/23/384651923.db2.gz	IRLVRQLDKZAEKF-MRVPVSSYSA-N	-1	0	240.263	-1.016	40	0		BAABRM
C/N=c1\sn(C)c(=O)n1CC(=O)[O-]	ZINC000103693386	188150288	/nfs/dbraw/zinc/15/02/88/188150288.db2.gz	KQCNFFONYKRHGD-ALCCZGGFSA-N	-1	0	203.223	-1.137	40	0		BAABRM
C/N=c1\sn(CCOC)c(=O)n1CC(=O)[O-]	ZINC000103693415	387457531	/nfs/dbraw/zinc/45/75/31/387457531.db2.gz	LCYYCGKIKXBWIK-CLFYSBASSA-N	-1	0	247.276	-1.027	40	0		BAABRM
O=C([O-])[C@@H]1[C@@H](CO)[C@@H]2CS(=O)(=O)C[C@H]12	ZINC000110771227	385260248	/nfs/dbraw/zinc/26/02/48/385260248.db2.gz	IFJAZPAUUQXABX-ZTYPAOSTSA-N	-1	0	220.246	-1.030	40	0		BAABRM
CC1(C)OC[C@@H]([C@H]2OC(=O)C(O)=C2[O-])O1	ZINC000136001994	344962001	/nfs/dbraw/zinc/96/20/01/344962001.db2.gz	MISOEURIHVOGJZ-UBKIQSJTSA-N	-1	0	216.189	-1.007	40	0		BAABRM
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CN1CC(=O)N(C)[C@@H](CC(=O)[O-])C1=O	ZINC000409432742	343827432	/nfs/dbraw/zinc/82/74/32/343827432.db2.gz	OTDNFFDYJOILDO-YFKPBYRVSA-N	-1	0	200.194	-1.240	40	0		BAABRM
Cn1c(=O)c(C(=O)[O-])cn(CC[NH3+])c1=O	ZINC000409441320	350481992	/nfs/dbraw/zinc/48/19/92/350481992.db2.gz	OSFKFVRZUGQXQN-UHFFFAOYSA-N	-1	0	213.193	-1.796	40	0		BAABRM
CCCc1nnnn1CC(=O)NCC(=O)[O-]	ZINC000514863011	387299583	/nfs/dbraw/zinc/29/95/83/387299583.db2.gz	LTZFOCAYTMLSLO-UHFFFAOYSA-N	-1	0	227.224	-1.174	40	0		BAABRM
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