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)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCOCC3)ccc1-2)N1CCOCC1	ZINC000001958617	194156187	/nfs/dbraw/zinc/15/61/87/194156187.db2.gz	YBRWACARTLGCDI-UHFFFAOYSA-N	-1	0	493.563	0.935	50	30		JCEARM
CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N(C)CCO)ccc1-2	ZINC000002234208	554106999	/nfs/dbraw/zinc/10/69/99/554106999.db2.gz	ANRLXXGZJFTJHC-UHFFFAOYSA-N	-1	0	469.541	0.119	50	30		JCEARM
COCCNS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NCCOC)ccc1-2	ZINC000002332759	194159966	/nfs/dbraw/zinc/15/99/66/194159966.db2.gz	QJYTZJJXEZYMBM-UHFFFAOYSA-N	-1	0	469.541	0.743	50	30		JCEARM
CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2	ZINC000002818155	194166098	/nfs/dbraw/zinc/16/60/98/194166098.db2.gz	MGCNNIGEMOYYGR-UHFFFAOYSA-N	-1	0	497.595	0.992	50	30		JCEARM
O=S(=O)(NCCCO)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NCCCO)ccc1-2	ZINC000003078222	527214626	/nfs/dbraw/zinc/21/46/26/527214626.db2.gz	SIQDVSMYBXGALW-UHFFFAOYSA-N	-1	0	469.541	0.215	50	30		JCEARM
COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)[O-]	ZINC000004118829	521997373	/nfs/dbraw/zinc/99/73/73/521997373.db2.gz	IJASXUNXTOAFEM-LPYMAVHISA-N	-1	0	473.490	0.463	50	30		JCEARM
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000004149268	562932542	/nfs/dbraw/zinc/93/25/42/562932542.db2.gz	RNIADBXQDMCFEN-IWVLMIASSA-N	-1	0	476.869	0.059	50	30	in-vitro	JCEARM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12	ZINC000004533483	522093417	/nfs/dbraw/zinc/09/34/17/522093417.db2.gz	FMTDIUIBLCQGJB-GQERHEIWSA-N	-1	0	464.858	0.265	50	30		JCEARM
CCS(=O)(=O)c1nc2ccccn2c1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1	ZINC000006057247	554500918	/nfs/dbraw/zinc/50/09/18/554500918.db2.gz	RBSXHDIPCIWOMG-UHFFFAOYSA-N	-1	0	470.489	0.650	50	30		JCEARM
CNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC)cc1[N+](=O)[O-])C2=N[O-]	ZINC000006878878	554560465	/nfs/dbraw/zinc/56/04/65/554560465.db2.gz	YBILDTHFAQJWBV-UHFFFAOYSA-N	-1	0	471.429	0.526	50	30		JCEARM
CN(C)/C=N/S(=O)(=O)c1ccc(NC(=O)CSc2nnc([N-]S(C)(=O)=O)s2)cc1	ZINC000008857455	554754017	/nfs/dbraw/zinc/75/40/17/554754017.db2.gz	ZBLFGLBGMQXCQY-OQLLNIDSSA-N	-1	0	478.603	0.919	50	30		JCEARM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000008969970	554843532	/nfs/dbraw/zinc/84/35/32/554843532.db2.gz	QOLPBFNYCIQHLN-QIPRVMPFSA-N	-1	0	491.504	0.896	50	30		JCEARM
NC(=O)C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-]	ZINC000009059083	526906707	/nfs/dbraw/zinc/90/67/07/526906707.db2.gz	VVBVAEWBKUGQOY-WPZPTPNYSA-N	-1	0	454.391	0.855	50	30	biogenic	JCEARM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009233090	518839848	/nfs/dbraw/zinc/83/98/48/518839848.db2.gz	QOLPBFNYCIQHLN-FXFXYLOPSA-N	-1	0	491.504	0.896	50	30		JCEARM
COc1ccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c(C(=O)[O-])c1OC	ZINC000009310222	523446386	/nfs/dbraw/zinc/44/63/86/523446386.db2.gz	VKBYRYCARASYFC-LPYMAVHISA-N	-1	0	473.490	0.706	50	30		JCEARM
Cc1cc(=O)[n-]c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C#N	ZINC000009594117	194792881	/nfs/dbraw/zinc/79/28/81/194792881.db2.gz	XWIDSYKRTKDPOK-UHFFFAOYSA-N	-1	0	452.496	0.791	50	30		JCEARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1	ZINC000009944311	195030431	/nfs/dbraw/zinc/03/04/31/195030431.db2.gz	ADRAGNHMOARJJD-MLGOLLRUSA-N	-1	0	457.497	0.226	50	30		JCEARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(C#N)c3)[C@@H]2SC1	ZINC000009944312	195030561	/nfs/dbraw/zinc/03/05/61/195030561.db2.gz	ADRAGNHMOARJJD-WBMJQRKESA-N	-1	0	457.497	0.226	50	30		JCEARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1	ZINC000009944313	195030517	/nfs/dbraw/zinc/03/05/17/195030517.db2.gz	ADRAGNHMOARJJD-BLLLJJGKSA-N	-1	0	457.497	0.226	50	30		JCEARM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@@H]2SC1	ZINC000009944314	195030460	/nfs/dbraw/zinc/03/04/60/195030460.db2.gz	ADRAGNHMOARJJD-LRDDRELGSA-N	-1	0	457.497	0.226	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@H]12	ZINC000011616917	555791893	/nfs/dbraw/zinc/79/18/93/555791893.db2.gz	PHMPSHIUYYLXKR-VLHFWVDLSA-N	-1	0	459.411	0.029	50	30		JCEARM
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N=C3CCCN3)cc2)c1	ZINC000012507982	527322682	/nfs/dbraw/zinc/32/26/82/527322682.db2.gz	KKIBQTUFVDJULQ-UHFFFAOYSA-N	-1	0	458.543	0.605	50	30		JCEARM
Cc1cc(=O)[n-]c(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N	ZINC000012585918	556083314	/nfs/dbraw/zinc/08/33/14/556083314.db2.gz	QCQCVEANHHTSGG-UHFFFAOYSA-N	-1	0	462.553	0.984	50	30		JCEARM
COc1c2c(cc(CCN(C)C(C)=O)c1/C=C/C(=O)c1c([O-])n(C)c(=O)n(C)c1=O)OCO2	ZINC000012877384	521885684	/nfs/dbraw/zinc/88/56/84/521885684.db2.gz	CSTHFKXEPRMPQL-VOTSOKGWSA-N	-1	0	459.455	0.444	50	30	biogenic	JCEARM
NC(=O)C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-]	ZINC000012883395	556124059	/nfs/dbraw/zinc/12/40/59/556124059.db2.gz	VVBVAEWBKUGQOY-LHMSQDLFSA-N	-1	0	454.391	0.855	50	30	biogenic	JCEARM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12	ZINC000013783337	555618221	/nfs/dbraw/zinc/61/82/21/555618221.db2.gz	FMTDIUIBLCQGJB-WWFNSFJASA-N	-1	0	464.858	0.265	50	30		JCEARM
COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2cc(NC=O)ccc2C(=O)N(C)C)n1	ZINC000013831531	555630323	/nfs/dbraw/zinc/63/03/23/555630323.db2.gz	PXDNXJSDGQBLKS-UHFFFAOYSA-N	-1	0	452.449	0.479	50	30	in-vitro	JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000014768423	522033856	/nfs/dbraw/zinc/03/38/56/522033856.db2.gz	CYDMQBQPVICBEU-CMYLWPPDSA-N	-1	0	478.885	0.439	50	30		JCEARM
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000014879992	555840652	/nfs/dbraw/zinc/84/06/52/555840652.db2.gz	DYKFCLLONBREIL-KVUCHLLUSA-N	-1	0	457.483	0.187	50	30	fda	JCEARM
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c([O-])c([N+](=O)[O-])c1	ZINC000016133993	527326921	/nfs/dbraw/zinc/32/69/21/527326921.db2.gz	JWWTYJFCBODYTO-YBFXNURJSA-N	-1	0	475.422	0.513	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000019701767	556360544	/nfs/dbraw/zinc/36/05/44/556360544.db2.gz	CYDMQBQPVICBEU-XTCZOSOJSA-N	-1	0	478.885	0.439	50	30	in-vitro	JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000019701769	556360689	/nfs/dbraw/zinc/36/06/89/556360689.db2.gz	CYDMQBQPVICBEU-XRNKAMNCSA-N	-1	0	478.885	0.439	50	30	biogenic,world	JCEARM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000019800833	556378296	/nfs/dbraw/zinc/37/82/96/556378296.db2.gz	DYKFCLLONBREIL-PYOFKWECSA-N	-1	0	457.483	0.187	50	30	biogenic,in-vitro	JCEARM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000029240863	556349227	/nfs/dbraw/zinc/34/92/27/556349227.db2.gz	DYKFCLLONBREIL-KLURGKLGSA-N	-1	0	457.483	0.187	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000034800280	563115253	/nfs/dbraw/zinc/11/52/53/563115253.db2.gz	CYDMQBQPVICBEU-CJFIEQAXSA-N	-1	0	478.885	0.439	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000035024403	569673831	/nfs/dbraw/zinc/67/38/31/569673831.db2.gz	CYDMQBQPVICBEU-NRDGTNLYSA-N	-1	0	478.885	0.439	50	30		JCEARM
COc1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc([N+](=O)[O-])c1[O-]	ZINC000035979740	521996410	/nfs/dbraw/zinc/99/64/10/521996410.db2.gz	CNRWNQOVMIYVRG-UDWIEESQSA-N	-1	0	460.451	0.613	50	30		JCEARM
COc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1[O-]	ZINC000036237481	522972921	/nfs/dbraw/zinc/97/29/21/522972921.db2.gz	VCEACVHPCWFONL-UDWIEESQSA-N	-1	0	460.451	0.613	50	30		JCEARM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000036372473	569773602	/nfs/dbraw/zinc/77/36/02/569773602.db2.gz	DYKFCLLONBREIL-WTIUCFQTSA-N	-1	0	457.483	0.187	50	30		JCEARM
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000037868226	569799581	/nfs/dbraw/zinc/79/95/81/569799581.db2.gz	GGQJXCQBBONZFX-LCGMSONLSA-N	-1	0	476.869	0.216	50	30	world	JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	ZINC000043769566	522034493	/nfs/dbraw/zinc/03/44/93/522034493.db2.gz	CYDMQBQPVICBEU-UJJIFHMVSA-N	-1	0	478.885	0.439	50	30		JCEARM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCS	ZINC000044583776	527592266	/nfs/dbraw/zinc/59/22/66/527592266.db2.gz	SKYJRDAORYSCAL-UHFFFAOYSA-N	-1	0	458.570	0.524	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000044830179	522033177	/nfs/dbraw/zinc/03/31/77/522033177.db2.gz	CYDMQBQPVICBEU-RCFGLVNLSA-N	-1	0	478.885	0.439	50	30		JCEARM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071273786	569696082	/nfs/dbraw/zinc/69/60/82/569696082.db2.gz	DYKFCLLONBREIL-LKAKZKOMSA-N	-1	0	457.483	0.187	50	30		JCEARM
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)[O-]	ZINC000071767169	569697290	/nfs/dbraw/zinc/69/72/90/569697290.db2.gz	RICIHPWBVUXZED-GJZGRUSLSA-N	-1	0	452.468	0.383	50	30		JCEARM
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)[O-]	ZINC000071767170	569697346	/nfs/dbraw/zinc/69/73/46/569697346.db2.gz	RICIHPWBVUXZED-LSDHHAIUSA-N	-1	0	452.468	0.383	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000071789581	569698389	/nfs/dbraw/zinc/69/83/89/569698389.db2.gz	CYDMQBQPVICBEU-CTFYGIHUSA-N	-1	0	478.885	0.439	50	30		JCEARM
CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000072319783	569702144	/nfs/dbraw/zinc/70/21/44/569702144.db2.gz	PQJQFLNBMSCUSH-SBAJWEJLSA-N	-1	0	487.509	0.114	50	30	investigational	JCEARM
O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000072400005	526424570	/nfs/dbraw/zinc/42/45/70/526424570.db2.gz	VIVFZHFDSHRYIW-CQSZACIVSA-N	-1	0	458.489	0.896	50	30	in-vitro	JCEARM
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000084402690	569709118	/nfs/dbraw/zinc/70/91/18/569709118.db2.gz	GGQJXCQBBONZFX-IWVLMIASSA-N	-1	0	476.869	0.216	50	30	world	JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	ZINC000100036924	569751720	/nfs/dbraw/zinc/75/17/20/569751720.db2.gz	FMTDIUIBLCQGJB-SEYHBJAFSA-N	-1	0	464.858	0.265	50	30	fda	JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000100154659	569754228	/nfs/dbraw/zinc/75/42/28/569754228.db2.gz	HXQPOLZJTXJIJS-XRNKAMNCSA-N	-1	0	478.885	0.282	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000100154662	569754211	/nfs/dbraw/zinc/75/42/11/569754211.db2.gz	HXQPOLZJTXJIJS-XTCZOSOJSA-N	-1	0	478.885	0.282	50	30		JCEARM
O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000100984356	569778581	/nfs/dbraw/zinc/77/85/81/569778581.db2.gz	VIVFZHFDSHRYIW-AWEZNQCLSA-N	-1	0	458.489	0.896	50	30	in-vitro	JCEARM
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000102739374	1067875515	/nfs/dbraw/zinc/87/55/15/1067875515.db2.gz	RNIADBXQDMCFEN-LCGMSONLSA-N	-1	0	476.869	0.059	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	ZINC000198557834	569873897	/nfs/dbraw/zinc/87/38/97/569873897.db2.gz	DHPRQBPJLMKORJ-UJJIFHMVSA-N	-1	0	478.885	0.282	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000198557874	569873852	/nfs/dbraw/zinc/87/38/52/569873852.db2.gz	DHPRQBPJLMKORJ-RCFGLVNLSA-N	-1	0	478.885	0.282	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000199209020	569873954	/nfs/dbraw/zinc/87/39/54/569873954.db2.gz	DHPRQBPJLMKORJ-CMYLWPPDSA-N	-1	0	478.885	0.282	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc([N+](=O)[O-])c4C[C@@H]3C[C@@H]12	ZINC000216008739	569877840	/nfs/dbraw/zinc/87/78/40/569877840.db2.gz	PHMPSHIUYYLXKR-JIENXNACSA-N	-1	0	459.411	0.029	50	30		JCEARM
COC(=O)C[C@H](c1cnn(C)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cnn(C)c2)C(=O)C1=O	ZINC000217963396	569882277	/nfs/dbraw/zinc/88/22/77/569882277.db2.gz	QAVLKWWZSSHTTE-ZIAGYGMSSA-N	-1	0	472.454	0.923	50	30	biogenic	JCEARM
COC(=O)C[C@@H](c1cnn(C)c1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2cnn(C)c2)=C([O-])C1=O	ZINC000217963563	569882301	/nfs/dbraw/zinc/88/23/01/569882301.db2.gz	QAVLKWWZSSHTTE-KBPBESRZSA-N	-1	0	472.454	0.923	50	30	biogenic	JCEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cc(=O)n(C)c(=O)n3C)C1=O)O2	ZINC000253397942	570096133	/nfs/dbraw/zinc/09/61/33/570096133.db2.gz	BTSGTGJSSKMDBQ-JHSVMATKSA-N	-1	0	495.488	0.756	50	30	biogenic	JCEARM
COCCNC(=O)CNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000253403362	570096801	/nfs/dbraw/zinc/09/68/01/570096801.db2.gz	HCRLEQVWZMVKCR-LJJIPZOBSA-N	-1	0	458.467	0.921	50	30	biogenic	JCEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCS(N)(=O)=O)C1=O)O2	ZINC000253405277	570097032	/nfs/dbraw/zinc/09/70/32/570097032.db2.gz	IEUQVYQEWZSJNI-SQSZOCELSA-N	-1	0	450.469	0.447	50	30	biogenic	JCEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCNC(=O)c3nc(N)n[nH]3)C1=O)O2	ZINC000253409563	570097420	/nfs/dbraw/zinc/09/74/20/570097420.db2.gz	MAPPLUJYMIEPLE-XLIBHFEYSA-N	-1	0	496.480	0.289	50	30	biogenic	JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000256411188	570107110	/nfs/dbraw/zinc/10/71/10/570107110.db2.gz	DHPRQBPJLMKORJ-CTFYGIHUSA-N	-1	0	478.885	0.282	50	30		JCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc([N+](=O)[O-])c4C[C@@H]3C[C@H]12	ZINC000261361547	570167170	/nfs/dbraw/zinc/16/71/70/570167170.db2.gz	PHMPSHIUYYLXKR-IUROBOEJSA-N	-1	0	459.411	0.029	50	30		JCEARM