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([N-]S(=O)(=O)n1c(=S)sc2ccccc21)Nc1nncs1	ZINC000001657918	204016811	/nfs/dbraw/zinc/01/68/11/204016811.db2.gz	WJABXMXBAAXJQD-UHFFFAOYSA-N	-1	0	373.466	2.403	1	30		FEEFRM
C[C@H](CS)C(=O)N[C@@H](CSCc1cccc(N(C)C)c1)C(=O)[O-]	ZINC000040847142	205083168	/nfs/dbraw/zinc/08/31/68/205083168.db2.gz	FDUHSPNNKBMCGB-RISCZKNCSA-N	-1	0	356.513	2.121	1	30		FEEFRM
O=S1(=O)[N-][C@@](C#CC2CC2)(C(F)(F)F)c2c(F)c(F)ccc2N1	ZINC000029560631	203870795	/nfs/dbraw/zinc/87/07/95/203870795.db2.gz	XFLTZZDQDDBAMD-GFCCVEGCSA-N	-1	0	352.284	2.396	1	30		FEEFRM
Cc1cc(C)n2nc(C(=O)[N-]S(=O)(=O)c3ccccc3Cl)nc2n1	ZINC000048576305	205163558	/nfs/dbraw/zinc/16/35/58/205163558.db2.gz	CZYIXVHBAYBUSF-UHFFFAOYSA-N	-1	0	365.802	2.088	1	30		FEEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000066166645	205364665	/nfs/dbraw/zinc/36/46/65/205364665.db2.gz	IFWLZCDJPIGOIX-CQLTVICGSA-N	-1	0	361.438	2.241	1	30		FEEFRM
O=C([O-])C[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)c1ccccc1	ZINC000011688254	581096400	/nfs/dbraw/zinc/09/64/00/581096400.db2.gz	GLNNVWJESATJTC-IAGOWNOFSA-N	-1	0	370.405	2.073	1	30		FEEFRM
COc1c2occc2c(OC)c(C(=O)C2=CN3OC(C)=N[C@@H]3N=C2)c1[O-]	ZINC000040878075	205083883	/nfs/dbraw/zinc/08/38/83/205083883.db2.gz	XZOJINOJOBVKGC-KRWDZBQOSA-N	-1	0	357.322	2.256	1	30		FEEFRM
N#Cc1c(=O)[n-]c(N2CCN(c3ccccc3)CC2)nc1-c1cccnc1	ZINC000003649613	132385569	/nfs/dbraw/zinc/38/55/69/132385569.db2.gz	HQXFLJIDCQKWQR-UHFFFAOYSA-N	-1	0	358.405	2.442	1	30		FEEFRM
COc1ccc(NC(=O)C2=CC(=O)c3ccc([O-])cc3C2=O)c(OC)c1	ZINC000001629836	204015166	/nfs/dbraw/zinc/01/51/66/204015166.db2.gz	SQGDKDYXXQKVGU-UHFFFAOYSA-N	-1	0	353.330	2.354	1	30		FEEFRM
COc1c2occc2c(OC)c(C(=O)C2=CN3OC(C)=N[C@H]3N=C2)c1[O-]	ZINC000040878079	205084070	/nfs/dbraw/zinc/08/40/70/205084070.db2.gz	XZOJINOJOBVKGC-QGZVFWFLSA-N	-1	0	357.322	2.256	1	30		FEEFRM
C[C@@H]1CCC(=CNc2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100770686	205947087	/nfs/dbraw/zinc/94/70/87/205947087.db2.gz	NVIQFPDBPGRIJH-NCMFSIOGSA-N	-1	0	356.338	2.091	1	30		FEEFRM
C[C@H]1CO[C@@H]2C(CNc3ccccc3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000052996748	205190520	/nfs/dbraw/zinc/19/05/20/205190520.db2.gz	IUVCYWOCRZAXQI-WOVYWWTOSA-N	-1	0	370.380	2.271	1	30		FEEFRM
O=C([O-])C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)c1ccccc1	ZINC000011688253	207318140	/nfs/dbraw/zinc/31/81/40/207318140.db2.gz	GLNNVWJESATJTC-SJORKVTESA-N	-1	0	370.405	2.073	1	30		FEEFRM
COc1cc(N=NC2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc(OC)c1	ZINC000040465632	208254876	/nfs/dbraw/zinc/25/48/76/208254876.db2.gz	HZOFFLLTBFASCA-DLSWAODISA-N	-1	0	372.381	2.130	1	30		FEEFRM
C=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)CC(C)C)=C([O-])[C@@]2(O)C(=O)C[C@@H]3C1(C)C	ZINC000100772881	571817151	/nfs/dbraw/zinc/81/71/51/571817151.db2.gz	MFJWBSPRMQOETE-VYXKRKKGSA-N	-1	0	360.450	2.298	1	30	endogenous,in-man	FEEFRM
COC(=O)[C@H](CC(C)C)NC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O	ZINC000102968617	209243548	/nfs/dbraw/zinc/24/35/48/209243548.db2.gz	BFWDWWVSTFEIEW-QMMMGPOBSA-N	-1	0	367.785	2.105	1	30		FEEFRM
COc1cc(N=NC2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc(OC)c1	ZINC000100761414	209217183	/nfs/dbraw/zinc/21/71/83/209217183.db2.gz	HZOFFLLTBFASCA-XAMWDBKFSA-N	-1	0	372.381	2.130	1	30		FEEFRM
CC(=O)c1ccc(N=NC2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1	ZINC000038153691	208200016	/nfs/dbraw/zinc/20/00/16/208200016.db2.gz	TWZWOPVJIXEVNO-XAMWDBKFSA-N	-1	0	354.366	2.315	1	30		FEEFRM
CCCCCCCCCCCCNC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-]	ZINC000038155351	208197751	/nfs/dbraw/zinc/19/77/51/208197751.db2.gz	BDKXPSCUPFJXEP-AWEZNQCLSA-N	-1	0	352.412	2.460	1	30		FEEFRM
C[C@H]1CCC(N=Nc2ccccc2[N+](=O)[O-])c2ncc(C(=O)[O-])c(=O)n21	ZINC000040828599	208271479	/nfs/dbraw/zinc/27/14/79/208271479.db2.gz	WOJCZBOLUHMELI-JAXARTJQSA-N	-1	0	357.326	2.021	1	30		FEEFRM
C[C@H](CS)C(=O)N[C@H](CSCc1ccc(N(C)C)cc1)C(=O)[O-]	ZINC000040847144	208273316	/nfs/dbraw/zinc/27/33/16/208273316.db2.gz	HLSVAMGQMKPXOP-BXUZGUMPSA-N	-1	0	356.513	2.121	1	30		FEEFRM
C[C@@H]1CCC(N=Nc2cccc([N+](=O)[O-])c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040641304	208261255	/nfs/dbraw/zinc/26/12/55/208261255.db2.gz	ILNPGJSJTXECRO-JREUJCCOSA-N	-1	0	357.326	2.021	1	30		FEEFRM
COCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/[O-]	ZINC000095578016	209082638	/nfs/dbraw/zinc/08/26/38/209082638.db2.gz	DETUVIGYGMBKJQ-QGOAFFKASA-N	-1	0	354.204	2.066	1	30		FEEFRM
C=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)CC(C)C)=C([O-])[C@]2(O)C(=O)C[C@@H]3C1(C)C	ZINC000100772887	571817049	/nfs/dbraw/zinc/81/70/49/571817049.db2.gz	MFJWBSPRMQOETE-GLTYWKJESA-N	-1	0	360.450	2.298	1	30	endogenous,in-man	FEEFRM
C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000026944605	132306921	/nfs/dbraw/zinc/30/69/21/132306921.db2.gz	SQBJAHAACMVOOI-UHFFFAOYSA-N	-1	0	371.412	2.482	1	30		FEEFRM
COc1cc(N=NC2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc(OC)c1	ZINC000100761419	222251876	/nfs/dbraw/zinc/25/18/76/222251876.db2.gz	HZOFFLLTBFASCA-FHUWPUKUSA-N	-1	0	372.381	2.130	1	30		FEEFRM
CC1(C)OC2=C(C(=O)c3cc([O-])cc(O)c3C2=O)[C@@H]2C=C(CO)CC[C@H]21	ZINC000014612339	560223070	/nfs/dbraw/zinc/22/30/70/560223070.db2.gz	PTWDQKQKJHACJW-DGCLKSJQSA-N	-1	0	356.374	2.485	1	30	in-vitro	FEEFRM
CC(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1CC(=O)c1ccccc1	ZINC000045337501	211815238	/nfs/dbraw/zinc/81/52/38/211815238.db2.gz	IEVXAUDCWGLGOL-UHFFFAOYSA-N	-1	0	357.387	2.389	1	30		FEEFRM
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(=O)[O-])cc2)s1	ZINC000040585057	210043831	/nfs/dbraw/zinc/04/38/31/210043831.db2.gz	UTUQNWIFQKBUHV-NSHDSACASA-N	-1	0	360.391	2.275	1	30		FEEFRM
O=C([O-])[C@H]1Oc2c(O)ccc3c4ccc(O)c5c4c(c(c32)[C@H]1O)C=CC5=O	ZINC000049045403	211881512	/nfs/dbraw/zinc/88/15/12/211881512.db2.gz	SRAOLIZIJYDHTE-MJGOQNOKSA-N	-1	0	364.309	2.493	1	30		FEEFRM
N#Cc1c(N)n(-c2cccc(C(=O)[O-])c2)c(=O)c2cc([N+](=O)[O-])ccc12	ZINC000001652635	210364709	/nfs/dbraw/zinc/36/47/09/210364709.db2.gz	RPKZMVGIMOHHOB-UHFFFAOYSA-N	-1	0	350.290	2.051	1	30		FEEFRM
CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)O[C@@]1(OC)C(=O)OC	ZINC000013366073	210180621	/nfs/dbraw/zinc/18/06/21/210180621.db2.gz	DSYKJFFQHNSURC-HXUWFJFHSA-N	-1	0	374.389	2.263	1	30	in-vivo	FEEFRM
C=C(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)[O-]	ZINC000058576502	210074612	/nfs/dbraw/zinc/07/46/12/210074612.db2.gz	FSQHSKMGRAIYLO-UHFFFAOYSA-N	-1	0	350.422	2.001	1	30		FEEFRM
C[C@H]1CCC[C@H]2O[C@@H]2COc2ccc(cc2)C[C@H]2NC(=O)C(=C2[O-])C1=O	ZINC000103186608	222322983	/nfs/dbraw/zinc/32/29/83/222322983.db2.gz	MMJLIEREEJXFMU-YECRGUBPSA-N	-1	0	357.406	2.075	1	30		FEEFRM
N#Cc1cnc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C2=CCCCC2)[n-]1	ZINC000103285563	222332481	/nfs/dbraw/zinc/33/24/81/222332481.db2.gz	OPOGKQJPRMZSCG-UHFFFAOYSA-N	-1	0	371.422	2.138	1	30		FEEFRM
C=CC[N-]C(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000103264671	210108374	/nfs/dbraw/zinc/10/83/74/210108374.db2.gz	SZPMQCHHIMZFNX-OAHLLOKOSA-N	-1	0	370.450	2.238	1	30		FEEFRM
CC(=O)c1cccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1	ZINC000040466705	211746727	/nfs/dbraw/zinc/74/67/27/211746727.db2.gz	WFPIINAFLDJVCZ-XAMWDBKFSA-N	-1	0	354.366	2.315	1	30		FEEFRM
CS(=O)(=O)c1ccc(Cc2n[n-]c(=S)n2N=Cc2cccnc2)cc1	ZINC000098081967	222226839	/nfs/dbraw/zinc/22/68/39/222226839.db2.gz	QRFNTMOCDIUNLL-WOJGMQOQSA-N	-1	0	373.463	2.212	1	30		FEEFRM
O=C(C#Cc1cccs1)Nc1ccc(N2CCOCC2)c(C(=O)[O-])c1	ZINC000064454003	132305092	/nfs/dbraw/zinc/30/50/92/132305092.db2.gz	HEHQUIQTIQAFEK-UHFFFAOYSA-N	-1	0	356.403	2.273	1	30		FEEFRM
C[C@H]1CCC(=CNc2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100770688	222251511	/nfs/dbraw/zinc/25/15/11/222251511.db2.gz	NVIQFPDBPGRIJH-WBFHQNOSSA-N	-1	0	356.338	2.091	1	30		FEEFRM
CC(=O)c1ccc(NC=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1	ZINC000101170447	222264979	/nfs/dbraw/zinc/26/49/79/222264979.db2.gz	NFSCZRPTKGRWHD-GXBAXFRPSA-N	-1	0	353.378	2.386	1	30		FEEFRM
O=C([O-])[C@@H]1Oc2c(O)ccc3c4ccc(O)c5c4c(c(c32)[C@H]1O)C=CC5=O	ZINC000049045395	221018048	/nfs/dbraw/zinc/01/80/48/221018048.db2.gz	SRAOLIZIJYDHTE-IEBWSBKVSA-N	-1	0	364.309	2.493	1	30		FEEFRM
CCOC(=O)c1c(C)[n-]c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000103278260	222330146	/nfs/dbraw/zinc/33/01/46/222330146.db2.gz	VJXZIMXZOUWCJZ-UHFFFAOYSA-N	-1	0	372.293	2.215	1	30		FEEFRM
C=CC[N-]C(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000103264666	222330531	/nfs/dbraw/zinc/33/05/31/222330531.db2.gz	SZPMQCHHIMZFNX-HNNXBMFYSA-N	-1	0	370.450	2.238	1	30		FEEFRM
C=C(C)C[C@H]1N(c2cccc(OC)c2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3	ZINC000012404557	219989898	/nfs/dbraw/zinc/98/98/98/219989898.db2.gz	NAMJXTOLLRLBNM-HRJHHYPFSA-N	-1	0	355.390	2.401	1	30		FEEFRM
Cc1c(CC(=O)[O-])c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1	ZINC000043123531	220945757	/nfs/dbraw/zinc/94/57/57/220945757.db2.gz	XRMUPVMLIVXXAW-UHFFFAOYSA-N	-1	0	373.365	2.220	1	30		FEEFRM
C[C@H]1CO[C@H]2C(CNc3ccccc3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000052996745	221042360	/nfs/dbraw/zinc/04/23/60/221042360.db2.gz	IUVCYWOCRZAXQI-JVMOKEISSA-N	-1	0	370.380	2.271	1	30		FEEFRM
Cc1ccc(/C=N/NC(=S)Nc2ccc(C(=O)NCC(=O)[O-])cc2)cc1	ZINC000096921913	222140060	/nfs/dbraw/zinc/14/00/60/222140060.db2.gz	HAVDLCCJLMGFMF-KEBDBYFISA-N	-1	0	370.434	2.130	1	30		FEEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)c2ccccc2)nc1	ZINC000061897697	205288639	/nfs/dbraw/zinc/28/86/39/205288639.db2.gz	KWCRYVDPLSRBKW-SFHVURJKSA-N	-1	0	373.434	2.340	3	30		FEEFRM
C[C@@H]1CCC(N=Nc2ccc([N+](=O)[O-])cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153710	205039373	/nfs/dbraw/zinc/03/93/73/205039373.db2.gz	GEOWXBCFHWIEKV-JREUJCCOSA-N	-1	0	357.326	2.021	1	30		FEEFRM
N#CCCCn1c(CN2C(=O)/C(=N/[O-])c3cccnc32)nc2ccccc21	ZINC000043059892	205100081	/nfs/dbraw/zinc/10/00/81/205100081.db2.gz	DAZZHWVOCHMWCL-HAVVHWLPSA-N	-1	0	360.377	2.460	1	30		FEEFRM
CS(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073196245	203799470	/nfs/dbraw/zinc/79/94/70/203799470.db2.gz	VDBPAMQUGDSFAO-UHFFFAOYSA-N	-1	0	365.794	2.002	1	30		FEEFRM
CC(=O)c1cccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1	ZINC000040466707	205071879	/nfs/dbraw/zinc/07/18/79/205071879.db2.gz	WFPIINAFLDJVCZ-FLEUSOHUSA-N	-1	0	354.366	2.315	1	30		FEEFRM
C[C@H]1CO[C@@H]2C(CNc3ccccc3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000052996746	205188923	/nfs/dbraw/zinc/18/89/23/205188923.db2.gz	IUVCYWOCRZAXQI-OWOPXTPDSA-N	-1	0	370.380	2.271	1	30		FEEFRM
CC(=O)c1ccccc1N=NC1CC[C@@H](C)n2c(=O)c(C(=O)[O-])cnc21	ZINC000040466336	205072323	/nfs/dbraw/zinc/07/23/23/205072323.db2.gz	RGYNFXYOVRFPLR-XAMWDBKFSA-N	-1	0	354.366	2.315	1	30		FEEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)c2ccccc2)nc1	ZINC000061897699	205288408	/nfs/dbraw/zinc/28/84/08/205288408.db2.gz	KWCRYVDPLSRBKW-GOSISDBHSA-N	-1	0	373.434	2.340	3	30		FEEFRM
N#Cc1ccc2c(c1)CCN(Cc1cc(C(=O)[O-])c(=O)n3ccccc13)C2	ZINC000066066090	205362738	/nfs/dbraw/zinc/36/27/38/205362738.db2.gz	VBOOBMVMQCRSGE-UHFFFAOYSA-N	-1	0	359.385	2.428	1	30		FEEFRM
CC1(C)OC(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C(=O)O1	ZINC000006498229	204250356	/nfs/dbraw/zinc/25/03/56/204250356.db2.gz	QZSNBMFMHHOOEQ-UMXKZIAQSA-N	-1	0	358.350	2.314	1	30		FEEFRM
C[C@@H]1CCC(N=Nc2ccccc2[N+](=O)[O-])c2ncc(C(=O)[O-])c(=O)n21	ZINC000040828597	205081789	/nfs/dbraw/zinc/08/17/89/205081789.db2.gz	WOJCZBOLUHMELI-GYXABCNZSA-N	-1	0	357.326	2.021	1	30		FEEFRM
C[C@H]1CO[C@H]2C(CNc3ccccc3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000052996747	205190167	/nfs/dbraw/zinc/19/01/67/205190167.db2.gz	IUVCYWOCRZAXQI-AHYKXKOGSA-N	-1	0	370.380	2.271	1	30		FEEFRM
O=C(Nc1ccc(Br)cc1)C1=C([O-])[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O	ZINC000195274650	206331915	/nfs/dbraw/zinc/33/19/15/206331915.db2.gz	XMQHZQOROCXRRA-WHOHXGKFSA-N	-1	0	362.179	2.352	1	30		FEEFRM
O=C([O-])C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)c1ccccc1	ZINC000001533180	204012534	/nfs/dbraw/zinc/01/25/34/204012534.db2.gz	GLNNVWJESATJTC-IRXDYDNUSA-N	-1	0	370.405	2.073	1	30		FEEFRM
CCCS(=O)(=O)Cc1ccccc1C#CCCC1=C([O-])C(O)C(=O)O1	ZINC000100916118	209218829	/nfs/dbraw/zinc/21/88/29/209218829.db2.gz	USXVYUUGRRMPDD-HNNXBMFYSA-N	-1	0	364.419	2.396	1	30		FEEFRM
O=C([O-])C[C@@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)c1ccccc1	ZINC000011688255	581096378	/nfs/dbraw/zinc/09/63/78/581096378.db2.gz	GLNNVWJESATJTC-DLBZAZTESA-N	-1	0	370.405	2.073	1	30		FEEFRM
C#CCNC(=O)Nc1ccc(OCC(=O)[O-])c(NC(=O)C(CC)CC)c1	ZINC000103250983	206709882	/nfs/dbraw/zinc/70/98/82/206709882.db2.gz	JGAGFTCUXMKPJO-UHFFFAOYSA-N	-1	0	361.398	2.279	1	30		FEEFRM
O=C([O-])[C@@H](CC(=O)/C=C/c1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1	ZINC000070454608	291054301	/nfs/dbraw/zinc/05/43/01/291054301.db2.gz	FLOHMUHVWAXLJI-FNVMNULWSA-N	-1	0	358.346	2.425	1	30	biogenic,in-vitro	FEEFRM
COc1ccc(C#Cc2cccc(C(=O)[O-])c2)cc1Cc1cnc(N)nc1N	ZINC000013559769	581096243	/nfs/dbraw/zinc/09/62/43/581096243.db2.gz	FDATUBLGQYKORE-UHFFFAOYSA-N	-1	0	374.400	2.338	1	30		FEEFRM
Cc1cc(-c2nc(N)[n-]c(=O)c2Cl)cc(C#N)c1OC[C@H]1CCOC1	ZINC000103253374	222329679	/nfs/dbraw/zinc/32/96/79/222329679.db2.gz	ZDJBPXJWRNMOPO-JTQLQIEISA-N	-1	0	360.801	2.268	1	30		FEEFRM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C(=C/CO)C(=O)[O-]	ZINC000059587206	291047802	/nfs/dbraw/zinc/04/78/02/291047802.db2.gz	OBESDOWPJJESMH-ASUYQQFFSA-N	-1	0	350.455	2.288	1	30	biogenic,in-vitro	FEEFRM
CN1c2ccc(C#CCCC(=O)NO)cc2C(c2ccccc2)=NCC1=O	ZINC000096916624	222138793	/nfs/dbraw/zinc/13/87/93/222138793.db2.gz	XPOXSSWYTUEULK-UHFFFAOYSA-N	-1	0	361.401	2.138	1	30		FEEFRM
CCOc1c(Cl)c(C(=O)/C(=N\[O-])C(C)=O)ccc1S(=O)(=O)CC	ZINC000103205320	222325388	/nfs/dbraw/zinc/32/53/88/222325388.db2.gz	ZWSIDOGGGXAWLO-VBKFSLOCSA-N	-1	0	361.803	2.134	1	30		FEEFRM
CC#CCOc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)NO)cc1	ZINC000013440717	210144353	/nfs/dbraw/zinc/14/43/53/210144353.db2.gz	VXXLUYPODYWRKE-UHFFFAOYSA-N	-1	0	374.418	2.317	1	30		FEEFRM
C=C[C@@]1(C)CC[C@@H]2C(=C[C@H](O)[C@@H]3[C@](C)(C(=O)[O-])CC[C@@H](O)[C@@]23C)[C@H]1O	ZINC000096914701	222138431	/nfs/dbraw/zinc/13/84/31/222138431.db2.gz	MMGAEVFWMFHNFM-DIWKMMNCSA-N	-1	0	350.455	2.119	1	30		FEEFRM
C=C(C)[C@H]1CC=C(CO[P@@](=O)([O-])OC[C@@H](COC=O)OC=O)CC1	ZINC000040861309	210045881	/nfs/dbraw/zinc/04/58/81/210045881.db2.gz	PFLAPFIGTURQDL-LSDHHAIUSA-N	-1	0	362.315	2.137	1	30		FEEFRM
CCCS(=O)(=O)Cc1ccccc1C#CCCC1=C([O-])C(O)C(=O)O1	ZINC000100916116	222256989	/nfs/dbraw/zinc/25/69/89/222256989.db2.gz	USXVYUUGRRMPDD-OAHLLOKOSA-N	-1	0	364.419	2.396	1	30		FEEFRM
C=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)CC(C)C)=C([O-])[C@]2(O)C(=O)C[C@@H]3C1(C)C	ZINC000100772889	571816872	/nfs/dbraw/zinc/81/68/72/571816872.db2.gz	MFJWBSPRMQOETE-VCOCTOFQSA-N	-1	0	360.450	2.298	1	30	endogenous,in-man	FEEFRM
C=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)CC(C)C)=C([O-])[C@@]2(O)C(=O)C[C@@H]3C1(C)C	ZINC000100772884	571816905	/nfs/dbraw/zinc/81/69/05/571816905.db2.gz	MFJWBSPRMQOETE-ZGEDZEBPSA-N	-1	0	360.450	2.298	1	30	endogenous,in-man	FEEFRM
CN(C)S(=O)(=O)c1ccc(N=Cc2c(=O)[nH][n-]c2C(F)(F)F)cc1	ZINC000013597638	220077479	/nfs/dbraw/zinc/07/74/79/220077479.db2.gz	MIXDWXRVCBOIOC-REZTVBANSA-N	-1	0	362.333	2.135	1	30		FEEFRM
CCC1=C(C)C(=O)c2cc3c(c([O-])c2C1=O)C(=O)[C@](C)(O)C(=O)C3(C)C	ZINC000014453167	220124283	/nfs/dbraw/zinc/12/42/83/220124283.db2.gz	MEDXQZJJCUKMBX-FQEVSTJZSA-N	-1	0	356.374	2.292	1	30	in-vivo	FEEFRM
C[C@@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1C(=O)[O-]	ZINC000013339278	291052564	/nfs/dbraw/zinc/05/25/64/291052564.db2.gz	DNNHFMISYIEDCK-CVJNVCKBSA-N	-1	0	360.406	2.017	1	30	biogenic,in-vitro	FEEFRM
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\[C@H](O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1	ZINC000101791407	222283843	/nfs/dbraw/zinc/28/38/43/222283843.db2.gz	XYSBXIOQSHEANG-LIDMBQLSSA-N	-1	0	366.797	2.483	1	30		FEEFRM
O=C([O-])[C@@H]1Oc2c(O)ccc3c4ccc(O)c5c4c(c(c32)[C@@H]1O)C=CC5=O	ZINC000049045391	221017930	/nfs/dbraw/zinc/01/79/30/221017930.db2.gz	SRAOLIZIJYDHTE-PKOBYXMFSA-N	-1	0	364.309	2.493	1	30		FEEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000066076639	221239588	/nfs/dbraw/zinc/23/95/88/221239588.db2.gz	COFZPSSKTBVYKR-LGCXAKTLSA-N	-1	0	363.454	2.391	1	30		FEEFRM
COc1cc(-c2nc(=S)n3c(C)n[n-]c3c2C#N)cc(OC)c1OC	ZINC000096932759	222142762	/nfs/dbraw/zinc/14/27/62/222142762.db2.gz	XHCWRSFCNIBBOK-UHFFFAOYSA-N	-1	0	357.395	2.286	1	30		FEEFRM