smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)[O-]	ZINC000040379669	205062755	/nfs/dbraw/zinc/06/27/55/205062755.db2.gz	KBMIDQAQIWEGNJ-SKDRFNHKSA-N	-1	0	397.440	2.954	1	30		GFEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@H]3[C@H]2OC[C@@H]4C)cc1C	ZINC000053177206	205135280	/nfs/dbraw/zinc/13/52/80/205135280.db2.gz	NABLYBLAFVWDDH-NQZBTDCJSA-N	-1	0	398.434	2.888	1	30		GFEFRM
C[N+](C)(C)[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-]	ZINC000013349830	717107750	/nfs/dbraw/zinc/10/77/50/717107750.db2.gz	GLYRJOBFHAWKCJ-JTQLQIEISA-O	-1	0	382.072	2.619	1	30		GFEFRM
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099183	291118002	/nfs/dbraw/zinc/11/80/02/291118002.db2.gz	GBUOICISJGZDNG-PHSQPZKOSA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](F)[C@@H]1CC(=O)CCCCC(=O)[O-]	ZINC000003782723	203752826	/nfs/dbraw/zinc/75/28/26/203752826.db2.gz	UDQJFEMWLBKHSY-HIFJGVOXSA-N	-1	0	382.472	2.892	1	30		GFEFRM
Cc1cccc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)c1	ZINC000043176016	205081294	/nfs/dbraw/zinc/08/12/94/205081294.db2.gz	UGGXZOFPTPJQCH-UHFFFAOYSA-N	-1	0	376.257	2.929	1	30		GFEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O	ZINC000072140925	205309227	/nfs/dbraw/zinc/30/92/27/205309227.db2.gz	ZTVNRCQJNOFPGA-MQAARBLVSA-N	-1	0	390.476	2.732	3	30		GFEFRM
CS(=O)(=O)CCCOc1cccc(C#Cc2ccc(CCC(=O)[O-])cc2)c1	ZINC000095597553	206217942	/nfs/dbraw/zinc/21/79/42/206217942.db2.gz	FEJUPJLJCPMMPD-UHFFFAOYSA-N	-1	0	386.469	2.917	1	30		GFEFRM
O=C([O-])COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2	ZINC000027897190	203785068	/nfs/dbraw/zinc/78/50/68/203785068.db2.gz	KHDCACCYYAXEOD-PLJZGSKRSA-N	-1	0	398.499	2.806	1	30		GFEFRM
C[C@H](c1ccc(F)cc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735662	204510865	/nfs/dbraw/zinc/51/08/65/204510865.db2.gz	XXIGJGUCZPOAQV-UUWFMWQGSA-N	-1	0	391.464	2.993	1	30		GFEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccc2)S1	ZINC000039141587	206193961	/nfs/dbraw/zinc/19/39/61/206193961.db2.gz	TXDFFYPKIIXQRK-SFHVURJKSA-N	-1	0	389.429	2.721	1	30		GFEFRM
C#Cc1ccccc1NC(=O)c1cc(=O)c2cccc(NS(C)(=O)=O)c2[n-]1	ZINC000095588172	206217778	/nfs/dbraw/zinc/21/77/78/206217778.db2.gz	YTOIJIAKOSLRLX-UHFFFAOYSA-N	-1	0	381.413	2.546	1	30		GFEFRM
C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@H](C)S2)CC1	ZINC000027526453	203785234	/nfs/dbraw/zinc/78/52/34/203785234.db2.gz	MQEAKMHUQOXBCI-NSHDSACASA-N	-1	0	389.452	2.771	1	30		GFEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@@H](C)CO[C@@H]2[C@H]34)cc1C	ZINC000053177207	205134402	/nfs/dbraw/zinc/13/44/02/205134402.db2.gz	NABLYBLAFVWDDH-LPLGYCIKSA-N	-1	0	398.434	2.888	1	30		GFEFRM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099177	291117992	/nfs/dbraw/zinc/11/79/92/291117992.db2.gz	GBUOICISJGZDNG-RXFYRGCNSA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)[O-])cc1	ZINC000026672600	204846405	/nfs/dbraw/zinc/84/64/05/204846405.db2.gz	YWHAMKAEPRQZQR-OAHLLOKOSA-N	-1	0	377.418	2.533	1	30		GFEFRM
C[C@@H](O)[C@@H]1CCc2c3c4c(c5c(c(O)c4C(=O)C=C3)[C@@H](C)O[C@@H](CC(=O)[O-])C5)n21	ZINC000013367183	560214963	/nfs/dbraw/zinc/21/49/63/560214963.db2.gz	AWMWNWIBOOYESP-BIAAXOCRSA-N	-1	0	397.427	2.902	1	30	in-vitro	GFEFRM
CCO[C@H](C)CC1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCC(C)=C(C)[C@@H]1[C@@H](O)[C@H]2O	ZINC000085851239	291120049	/nfs/dbraw/zinc/12/00/49/291120049.db2.gz	ODDDRGMFJFUGQJ-BZZOXGDRSA-N	-1	0	390.476	2.550	1	30	biogenic,in-vitro	GFEFRM
O=C([O-])CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21	ZINC000038307959	205035265	/nfs/dbraw/zinc/03/52/65/205035265.db2.gz	SCUBZXXAIAWFNU-DHZHZOJOSA-N	-1	0	379.416	2.815	1	30		GFEFRM
CN(c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1)S(C)(=O)=O	ZINC000073163016	206208838	/nfs/dbraw/zinc/20/88/38/206208838.db2.gz	PKJHLDKGOJUKNV-UHFFFAOYSA-N	-1	0	393.848	2.599	1	30		GFEFRM
CS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073156163	209111563	/nfs/dbraw/zinc/11/15/63/209111563.db2.gz	KCJQHDUQYTVWEZ-UHFFFAOYSA-N	-1	0	382.796	2.746	1	30		GFEFRM
O=C([O-])C[C@@H]1S/C(=N\N=C\c2ccccc2[N+](=O)[O-])N(c2ccccc2)C1=O	ZINC000028522844	207342109	/nfs/dbraw/zinc/34/21/09/207342109.db2.gz	SWKXPEMHFGPTKT-XWIYIHPTSA-N	-1	0	398.400	2.908	1	30		GFEFRM
O=C([O-])[C@@H]1CCC[C@H]2SCCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)N21	ZINC000028528527	207343455	/nfs/dbraw/zinc/34/34/55/207343455.db2.gz	WSDIIIJALODSSH-MWDXBVQZSA-N	-1	0	394.562	2.762	1	30		GFEFRM
C[C@H]1CCC(=CNc2ccc(Br)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000102204489	208402606	/nfs/dbraw/zinc/40/26/06/208402606.db2.gz	YQKYMQTZKGDJSS-WHGJXMNKSA-N	-1	0	390.237	2.946	1	30		GFEFRM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099171	291118016	/nfs/dbraw/zinc/11/80/16/291118016.db2.gz	GBUOICISJGZDNG-JZBZHOAESA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
C[C@H](O)c1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1	ZINC000096258207	208294844	/nfs/dbraw/zinc/29/48/44/208294844.db2.gz	XLTLFFJHEWSEJG-AWEZNQCLSA-N	-1	0	379.441	2.896	1	30		GFEFRM
CS(=O)(=O)c1ccc(Cc2n[n-]c(=S)n2N=Cc2ccccc2F)cc1	ZINC000098081969	208368049	/nfs/dbraw/zinc/36/80/49/208368049.db2.gz	ZFFYFXYBYIXHIB-YBFXNURJSA-N	-1	0	390.465	2.956	1	30		GFEFRM
CS(=O)(=O)Nc1cccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073163013	209110301	/nfs/dbraw/zinc/11/03/01/209110301.db2.gz	JSPMVUVSBNIUSF-UHFFFAOYSA-N	-1	0	379.821	2.575	1	30		GFEFRM
O=C1c2nc[n-]c2C(=O)C(Nc2ccc(I)cc2)=C1Cl	ZINC000027183848	207324891	/nfs/dbraw/zinc/32/48/91/207324891.db2.gz	VXUHEAIMNAGXNA-UHFFFAOYSA-N	-1	0	399.575	2.956	1	30		GFEFRM
COc1cc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)ccc1O	ZINC000029038245	207354402	/nfs/dbraw/zinc/35/44/02/207354402.db2.gz	HEJKCHSWUQRZRU-TUDXGXLOSA-N	-1	0	399.428	2.714	1	30		GFEFRM
C[C@@H](O)[C@H]1CCc2c3c4c(c5c(c(O)c4C(=O)C=C3)[C@H](C)O[C@@H](CC(=O)[O-])C5)n21	ZINC000013367188	560214943	/nfs/dbraw/zinc/21/49/43/560214943.db2.gz	AWMWNWIBOOYESP-FBKDDSFISA-N	-1	0	397.427	2.902	1	30	in-vitro	GFEFRM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099181	291117998	/nfs/dbraw/zinc/11/79/98/291117998.db2.gz	GBUOICISJGZDNG-HRJHHYPFSA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
C[C@H](C#Cc1cccnc1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656043	206255606	/nfs/dbraw/zinc/25/56/06/206255606.db2.gz	HHASJIQLELHPOG-LLVKDONJSA-N	-1	0	392.802	2.605	1	30		GFEFRM
Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)[O-])ccc1C(C)C	ZINC000026669412	207318031	/nfs/dbraw/zinc/31/80/31/207318031.db2.gz	ZOMBFCAVDFUQRB-MRXNPFEDSA-N	-1	0	391.445	2.841	1	30		GFEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)C2CCCCC2)nc1	ZINC000061896120	207789995	/nfs/dbraw/zinc/78/99/95/207789995.db2.gz	DLPGKYKHJGWZIK-GOSISDBHSA-N	-1	0	379.482	2.607	3	30		GFEFRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(=O)[O-]	ZINC000059789349	571771381	/nfs/dbraw/zinc/77/13/81/571771381.db2.gz	MSUMOHDXPKCNSB-WQOLYWBZSA-N	-1	0	376.493	2.941	1	30	endogenous,in-man	GFEFRM
COc1ccc(C[C@H](CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1	ZINC000013449783	206975861	/nfs/dbraw/zinc/97/58/61/206975861.db2.gz	ARRSWKMPTYGGTF-CYBMUJFWSA-N	-1	0	381.475	2.669	1	30		GFEFRM
O=C([O-])C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C1=O	ZINC000028523236	207342810	/nfs/dbraw/zinc/34/28/10/207342810.db2.gz	WKVXPOUXRZVXAK-HBGFAMMFSA-N	-1	0	398.400	2.908	1	30		GFEFRM
CS(=O)(=O)c1ccc(Cc2n[n-]c(=S)n2N=Cc2cccs2)cc1	ZINC000098083887	208368608	/nfs/dbraw/zinc/36/86/08/208368608.db2.gz	YIBPPJUFJJMKMO-MHWRWJLKSA-N	-1	0	378.504	2.879	1	30		GFEFRM
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)[O-])ccc1-2	ZINC000095604712	209125170	/nfs/dbraw/zinc/12/51/70/209125170.db2.gz	XOOAVUIEVGAVPV-UHFFFAOYSA-N	-1	0	383.448	2.825	1	30		GFEFRM
CC[C@@H](C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)[O-])cc1	ZINC000026671929	207317225	/nfs/dbraw/zinc/31/72/25/207317225.db2.gz	WFNAPEUNYSLBLF-CZUORRHYSA-N	-1	0	391.445	2.923	1	30		GFEFRM
Cc1[nH]nc([N-]N=C(C#N)C#N)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000084730403	208098296	/nfs/dbraw/zinc/09/82/96/208098296.db2.gz	RKGMCTSTGBZRGS-WCWDXBQESA-N	-1	0	388.395	2.746	1	30		GFEFRM
CCCS(=O)(=O)c1cccc(C#Cc2cc(F)ccc2OCC(=O)[O-])c1	ZINC000073165521	209109748	/nfs/dbraw/zinc/10/97/48/209109748.db2.gz	TYTJWHYGTOSAFX-UHFFFAOYSA-N	-1	0	376.405	2.873	1	30		GFEFRM
CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](O)C[C@@H](F)[C@@H]1CC(=O)CCCCC(=O)[O-]	ZINC000027519482	206253935	/nfs/dbraw/zinc/25/39/35/206253935.db2.gz	BDSTUZJHCASZCJ-SZOCEBHJSA-N	-1	0	394.483	2.730	1	30		GFEFRM
C[C@@H](O)[C@H]1CCc2c3c4c(c5c(c(O)c4C(=O)C=C3)[C@@H](C)O[C@@H](CC(=O)[O-])C5)n21	ZINC000013367185	560214967	/nfs/dbraw/zinc/21/49/67/560214967.db2.gz	AWMWNWIBOOYESP-ZHSDAYTOSA-N	-1	0	397.427	2.902	1	30	in-vitro	GFEFRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(=O)[O-]	ZINC000059789354	571771512	/nfs/dbraw/zinc/77/15/12/571771512.db2.gz	MSUMOHDXPKCNSB-NQTWAVMESA-N	-1	0	376.493	2.941	1	30	endogenous,in-man	GFEFRM
CC(C)=CCC(=O)[C@]1(O)C([O-])=C(C(=O)CC(C)C)C(=O)[C@]1(O)CC=C(C)C	ZINC000014441806	210117367	/nfs/dbraw/zinc/11/73/67/210117367.db2.gz	SAIULYGEZGWEDU-RTWAWAEBSA-N	-1	0	378.465	2.740	1	30	endogenous,in-man	GFEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1	ZINC000013125977	210051785	/nfs/dbraw/zinc/05/17/85/210051785.db2.gz	ZFHMZFUSQNOGEZ-DEDYPNTBSA-N	-1	0	384.461	2.887	1	30		GFEFRM
C[C@H](C#Cc1ccncc1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656037	209180233	/nfs/dbraw/zinc/18/02/33/209180233.db2.gz	GZXZHEGMUIPFJM-LLVKDONJSA-N	-1	0	392.802	2.605	1	30		GFEFRM
C[C@@H](c1ccc(F)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735659	210085747	/nfs/dbraw/zinc/08/57/47/210085747.db2.gz	XXIGJGUCZPOAQV-RZAIGCCYSA-N	-1	0	391.464	2.993	1	30		GFEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)CNC(c1ccccc1)c1ccccc1	ZINC000029212808	209180108	/nfs/dbraw/zinc/18/01/08/209180108.db2.gz	AHDRMQFVVNWSJC-SFHVURJKSA-N	-1	0	396.443	2.690	1	30		GFEFRM
O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@@H](CS)Cc1ccc([N+](=O)[O-])cc1	ZINC000013449818	210061729	/nfs/dbraw/zinc/06/17/29/210061729.db2.gz	DIRDRJHXQCYFCX-GFCCVEGCSA-N	-1	0	396.446	2.569	1	30		GFEFRM
C=CCn1c(NCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)[O-])ccc1-2	ZINC000095601574	212067893	/nfs/dbraw/zinc/06/78/93/212067893.db2.gz	VXYWFCUPJARUDA-UHFFFAOYSA-N	-1	0	383.448	2.687	1	30		GFEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@H]3[C@H]2OC[C@@H]4C)cc1	ZINC000053006696	210870519	/nfs/dbraw/zinc/87/05/19/210870519.db2.gz	YRZHOYYAXYENGM-UOXRKKOCSA-N	-1	0	384.407	2.580	1	30		GFEFRM
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099174	291118011	/nfs/dbraw/zinc/11/80/11/291118011.db2.gz	GBUOICISJGZDNG-WNSDDWSPSA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccccc3)SC(=O)[N-]C2=O)cc1	ZINC000001484959	209168517	/nfs/dbraw/zinc/16/85/17/209168517.db2.gz	DFCKOOOZQMQBET-LJQANCHMSA-N	-1	0	385.466	2.890	1	30		GFEFRM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(=O)[O-]	ZINC000261497205	571862636	/nfs/dbraw/zinc/86/26/36/571862636.db2.gz	MSUMOHDXPKCNSB-PFJVNDLRSA-N	-1	0	376.493	2.941	1	30	endogenous,in-man	GFEFRM
C=CCOC(=O)N1CCc2c3ccc(O)c(/C=C/C(=O)OCC)c3oc(=O)c2C1	ZINC000169348329	209185807	/nfs/dbraw/zinc/18/58/07/209185807.db2.gz	FAIBBTYZEZBWKU-SOFGYWHQSA-N	-1	0	399.399	2.756	1	30		GFEFRM
CC(C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@H]1[C@H](O)[C@H]2OC=O	ZINC000095486298	211249987	/nfs/dbraw/zinc/24/99/87/211249987.db2.gz	YWAFSTAPSPQVPP-RCLSDMTESA-N	-1	0	376.449	2.652	1	30	biogenic,in-vitro	GFEFRM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@H](O)CC(=O)[O-]	ZINC000261497206	571862794	/nfs/dbraw/zinc/86/27/94/571862794.db2.gz	MSUMOHDXPKCNSB-YRWKTOQKSA-N	-1	0	376.493	2.941	1	30	endogenous,in-man	GFEFRM
CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21	ZINC000013747328	221287004	/nfs/dbraw/zinc/28/70/04/221287004.db2.gz	DYLYXTDDXPNHHM-UYLCUJDWSA-N	-1	0	398.569	2.716	1	30		GFEFRM
CC[C@H](C)[C@H](NC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)C(=O)[O-]	ZINC000066076643	222136692	/nfs/dbraw/zinc/13/66/92/222136692.db2.gz	WEKAENJJIFHEHE-TVQVEIKESA-N	-1	0	377.481	2.781	1	30		GFEFRM
COc1ccc2c3ccc4cc5c(cc4c3n(CC(=O)[O-])cc-2c1=O)OCO5	ZINC000100826493	222463847	/nfs/dbraw/zinc/46/38/47/222463847.db2.gz	ASHBLVQNGMSOOH-UHFFFAOYSA-O	-1	0	378.360	2.961	1	30		GFEFRM
N#CCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000001544968	212248675	/nfs/dbraw/zinc/24/86/75/212248675.db2.gz	LORSXCLZHKMKKT-QUCCMNQESA-N	-1	0	378.428	2.530	1	30		GFEFRM
O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@H](CS)Cc1ccc([N+](=O)[O-])cc1	ZINC000013449822	221268829	/nfs/dbraw/zinc/26/88/29/221268829.db2.gz	DIRDRJHXQCYFCX-LBPRGKRZSA-N	-1	0	396.446	2.569	1	30		GFEFRM
O=C([O-])COc1cccc2c1C[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]1C2	ZINC000027897196	212107898	/nfs/dbraw/zinc/10/78/98/212107898.db2.gz	KHDCACCYYAXEOD-LDNJSWSKSA-N	-1	0	398.499	2.806	1	30		GFEFRM
COc1ccc(C[C@@H](CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1	ZINC000013449779	221268960	/nfs/dbraw/zinc/26/89/60/221268960.db2.gz	ARRSWKMPTYGGTF-ZDUSSCGKSA-N	-1	0	381.475	2.669	1	30		GFEFRM
CC(C)=CCC(=O)[C@@]1(O)C([O-])=C(C(=O)CC(C)C)C(=O)[C@@]1(O)CC=C(C)C	ZINC000014441812	221311004	/nfs/dbraw/zinc/31/10/04/221311004.db2.gz	SAIULYGEZGWEDU-LEWJYISDSA-N	-1	0	378.465	2.740	1	30	endogenous,in-man	GFEFRM
C[C@@H](c1ccc(F)cc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735665	221286178	/nfs/dbraw/zinc/28/61/78/221286178.db2.gz	XXIGJGUCZPOAQV-IGNZVWTISA-N	-1	0	391.464	2.993	1	30		GFEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@H]3[C@@H]2OC[C@@H]4C)cc1C	ZINC000053177204	222007567	/nfs/dbraw/zinc/00/75/67/222007567.db2.gz	NABLYBLAFVWDDH-DRWCTHJISA-N	-1	0	398.434	2.888	1	30		GFEFRM
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099172	291117994	/nfs/dbraw/zinc/11/79/94/291117994.db2.gz	GBUOICISJGZDNG-DYWWHBPLSA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@@H](C)CO[C@H]2[C@H]34)cc1	ZINC000053006695	222008302	/nfs/dbraw/zinc/00/83/02/222008302.db2.gz	YRZHOYYAXYENGM-FOPRYUNUSA-N	-1	0	384.407	2.580	1	30		GFEFRM
C[C@H]1CCC(=NNc2cccc(Br)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153694	205035776	/nfs/dbraw/zinc/03/57/76/205035776.db2.gz	PVNNZABXIFZRJU-PQHMUEMWSA-N	-1	0	391.225	2.875	1	30		GFEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)CC2CCCC2)nc1	ZINC000061926901	205184113	/nfs/dbraw/zinc/18/41/13/205184113.db2.gz	WYBCTAHDFZTNRS-SFHVURJKSA-N	-1	0	379.482	2.607	3	30		GFEFRM
C[C@@H](C#Cc1ccncc1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656035	203785480	/nfs/dbraw/zinc/78/54/80/203785480.db2.gz	GZXZHEGMUIPFJM-NSHDSACASA-N	-1	0	392.802	2.605	1	30		GFEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@H]3[C@@H]2OC[C@@H]4C)cc1	ZINC000053006694	205134391	/nfs/dbraw/zinc/13/43/91/205134391.db2.gz	YRZHOYYAXYENGM-GCKAQTDUSA-N	-1	0	384.407	2.580	1	30		GFEFRM
CCn1cc(C(=O)[O-])c(=O)c2c1C(=O)C=C(Nc1ccc(F)c(Cl)c1)C2=O	ZINC000101670397	205624096	/nfs/dbraw/zinc/62/40/96/205624096.db2.gz	LCDLYJMLJMDRNL-UHFFFAOYSA-N	-1	0	390.754	2.734	1	30		GFEFRM
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099176	291118029	/nfs/dbraw/zinc/11/80/29/291118029.db2.gz	GBUOICISJGZDNG-ZTTBQOKTSA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
C[C@H]1CCC(N=Nc2ccccc2Br)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466867	205064773	/nfs/dbraw/zinc/06/47/73/205064773.db2.gz	ANKYDJXUROCMRI-PQHMUEMWSA-N	-1	0	391.225	2.875	1	30		GFEFRM
O=S(=O)([O-])OCCC#CC#CCCCCC#CC#C/C=C/Br	ZINC000013379576	203794354	/nfs/dbraw/zinc/79/43/54/203794354.db2.gz	ZYRPLGCEMFCUPQ-FYWRMAATSA-N	-1	0	383.263	2.679	1	30		GFEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@@H](C)CO[C@@H]2[C@H]34)cc1	ZINC000053006697	205135196	/nfs/dbraw/zinc/13/51/96/205135196.db2.gz	YRZHOYYAXYENGM-OPURJYLOSA-N	-1	0	384.407	2.580	1	30		GFEFRM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(=O)[O-]	ZINC000261497203	571862761	/nfs/dbraw/zinc/86/27/61/571862761.db2.gz	MSUMOHDXPKCNSB-KBCJIEHNSA-N	-1	0	376.493	2.941	1	30	endogenous,in-man	GFEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000066076641	205239556	/nfs/dbraw/zinc/23/95/56/205239556.db2.gz	BGMGEBFRRQXAMB-IDILHLQKSA-N	-1	0	377.481	2.781	1	30		GFEFRM
C=CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c([O-])c2ccccc21	ZINC000101035961	206226586	/nfs/dbraw/zinc/22/65/86/206226586.db2.gz	SCAFTPGICAISGW-UHFFFAOYSA-N	-1	0	395.440	2.844	1	30		GFEFRM
Cc1cccc(S(=O)(=O)[C@@]2(CC#Cc3ccccc3)SC(=O)[N-]C2=O)c1	ZINC000026024518	206254176	/nfs/dbraw/zinc/25/41/76/206254176.db2.gz	REFMCMJSQNVVPM-LJQANCHMSA-N	-1	0	385.466	2.890	1	30		GFEFRM
N#CCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000026471814	207314526	/nfs/dbraw/zinc/31/45/26/207314526.db2.gz	LORSXCLZHKMKKT-UYAOXDASSA-N	-1	0	378.428	2.530	1	30		GFEFRM
CCOC(=O)c1sc([N-][NH+]=CC2=C(Cl)c3ccccc3CC2)nc1[O-]	ZINC000101111402	208387531	/nfs/dbraw/zinc/38/75/31/208387531.db2.gz	GJZWCAJPCLKEDC-MRGVZLDZSA-N	-1	0	377.853	2.719	1	30		GFEFRM
N#CCC(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026471825	207314288	/nfs/dbraw/zinc/31/42/88/207314288.db2.gz	LORSXCLZHKMKKT-ICSRJNTNSA-N	-1	0	378.428	2.530	1	30		GFEFRM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000028457542	207342862	/nfs/dbraw/zinc/34/28/62/207342862.db2.gz	QXZXMGRBLXTFHR-UHFFFAOYSA-N	-1	0	385.741	2.850	1	30		GFEFRM
CS(=O)(=O)c1ccc(Cc2n[n-]c(=S)n2N=Cc2ccc(F)cc2)cc1	ZINC000098081970	208367001	/nfs/dbraw/zinc/36/70/01/208367001.db2.gz	QJRMKAYJQJWOLA-YBFXNURJSA-N	-1	0	390.465	2.956	1	30		GFEFRM
C[C@@H](O)[C@@H]1CCc2c3c4c(c5c(c(O)c4C(=O)C=C3)[C@H](C)O[C@@H](CC(=O)[O-])C5)n21	ZINC000003950806	560191702	/nfs/dbraw/zinc/19/17/02/560191702.db2.gz	AWMWNWIBOOYESP-DEKYYXRVSA-N	-1	0	397.427	2.902	1	30	in-vitro	GFEFRM
O=C([O-])c1cn(C2CC2)c2c(F)c(N3CCC(=NO)CC3)c(F)cc2c1=O	ZINC000028771232	207347977	/nfs/dbraw/zinc/34/79/77/207347977.db2.gz	ADMDPTMMPYPULK-UHFFFAOYSA-N	-1	0	377.347	2.743	1	30		GFEFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccc(C#N)c4ccccc34)[C@H](C)[C@H]12	ZINC000026502196	207315397	/nfs/dbraw/zinc/31/53/97/207315397.db2.gz	PUTAXGRISJTLNQ-LMCLETFFSA-N	-1	0	394.452	2.957	1	30		GFEFRM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@H](O)CC(=O)[O-]	ZINC000261497204	571862792	/nfs/dbraw/zinc/86/27/92/571862792.db2.gz	MSUMOHDXPKCNSB-MVODSKTCSA-N	-1	0	376.493	2.941	1	30	endogenous,in-man	GFEFRM
C[C@@H](C#Cc1cccnc1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656040	209180224	/nfs/dbraw/zinc/18/02/24/209180224.db2.gz	HHASJIQLELHPOG-NSHDSACASA-N	-1	0	392.802	2.605	1	30		GFEFRM
C#Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[O-])n2Cc1ccnc(N)c1	ZINC000059150698	212060321	/nfs/dbraw/zinc/06/03/21/212060321.db2.gz	MXTFAAKMGJSSBD-UHFFFAOYSA-N	-1	0	384.395	2.702	1	30		GFEFRM
COc1c2c(ccc1/C=C1\CN(CC(=O)[O-])c3c(C)cccc3C1=O)OCO2	ZINC000103175984	136190799	/nfs/dbraw/zinc/19/07/99/136190799.db2.gz	LSXODYYESOWDFP-RIYZIHGNSA-N	-1	0	381.384	2.903	1	30		GFEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000040465072	212041382	/nfs/dbraw/zinc/04/13/82/212041382.db2.gz	BJOYTFALBRCVEI-GOSISDBHSA-N	-1	0	389.429	2.721	1	30		GFEFRM
CC[C@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N1[C@@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21	ZINC000072136576	211074039	/nfs/dbraw/zinc/07/40/39/211074039.db2.gz	DYLYXTDDXPNHHM-LTAJLKHCSA-N	-1	0	398.569	2.716	1	30		GFEFRM
Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)s2)cc1	ZINC000013778438	209163887	/nfs/dbraw/zinc/16/38/87/209163887.db2.gz	MAMDBBMJAYDZQJ-QGZVFWFLSA-N	-1	0	377.487	2.844	1	30		GFEFRM
CN(C)c1ccc(C[C@H](CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1	ZINC000013449837	210060632	/nfs/dbraw/zinc/06/06/32/210060632.db2.gz	JZFPTCFTXJZGEF-CQSZACIVSA-N	-1	0	394.518	2.727	1	30		GFEFRM
O=c1[n-]n(CC#Cc2ccccc2)c(=O)c2c(O)c3ccc(Cl)cc3nc12	ZINC000028656021	209181196	/nfs/dbraw/zinc/18/11/96/209181196.db2.gz	CDEGIIIGFZCIJQ-UHFFFAOYSA-N	-1	0	377.787	2.649	1	30		GFEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(F)cc2)S1	ZINC000040465071	212041129	/nfs/dbraw/zinc/04/11/29/212041129.db2.gz	BJOYTFALBRCVEI-SFHVURJKSA-N	-1	0	389.429	2.721	1	30		GFEFRM
CC(C)c1cccc(C(C)C)c1OC([O-])=NS(=O)(=O)N1CCN(C)CC1	ZINC000013747580	210088592	/nfs/dbraw/zinc/08/85/92/210088592.db2.gz	CGTKWYNATIKFKR-UHFFFAOYSA-N	-1	0	383.514	2.718	1	30		GFEFRM
C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@@H](C)S2)CC1	ZINC000027526455	209177695	/nfs/dbraw/zinc/17/76/95/209177695.db2.gz	MQEAKMHUQOXBCI-LLVKDONJSA-N	-1	0	389.452	2.771	1	30		GFEFRM
C[C@@H](O)c1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1	ZINC000096258208	211325457	/nfs/dbraw/zinc/32/54/57/211325457.db2.gz	XLTLFFJHEWSEJG-CQSZACIVSA-N	-1	0	379.441	2.896	1	30		GFEFRM
C[C@H](c1ccc(O)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000011688409	221122121	/nfs/dbraw/zinc/12/21/21/221122121.db2.gz	GBDLVTPTPMZHQV-PJSAGSTRSA-N	-1	0	389.473	2.559	1	30		GFEFRM
Cc1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000073169466	222268201	/nfs/dbraw/zinc/26/82/01/222268201.db2.gz	FFVBZKJBDXRDAF-UHFFFAOYSA-N	-1	0	378.833	2.915	1	30		GFEFRM
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](C1=CCOC1=O)S(=O)(=O)[O-]	ZINC000095099179	291118025	/nfs/dbraw/zinc/11/80/25/291118025.db2.gz	GBUOICISJGZDNG-XDCWJTEKSA-N	-1	0	398.521	2.886	1	30	biogenic,in-vitro	GFEFRM
CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)[O-])c1	ZINC000026670477	221644985	/nfs/dbraw/zinc/64/49/85/221644985.db2.gz	UNRKIQWROXEVEE-OAHLLOKOSA-N	-1	0	377.418	2.533	1	30		GFEFRM
Cc1cccc(S(=O)(=O)[C@]2(CC#Cc3ccccc3)SC(=O)[N-]C2=O)c1	ZINC000026024526	212107926	/nfs/dbraw/zinc/10/79/26/212107926.db2.gz	REFMCMJSQNVVPM-IBGZPJMESA-N	-1	0	385.466	2.890	1	30		GFEFRM
O=C([O-])CCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O	ZINC000071329382	222182400	/nfs/dbraw/zinc/18/24/00/222182400.db2.gz	DBCPRKFXDFQSBY-UHFFFAOYSA-N	-1	0	383.379	2.628	1	30		GFEFRM
CC(C)=CCC(=O)[C@]1(O)C([O-])=C(C(=O)CC(C)C)C(=O)[C@@]1(O)CC=C(C)C	ZINC000014441810	221310908	/nfs/dbraw/zinc/31/09/08/221310908.db2.gz	SAIULYGEZGWEDU-SFTDATJTSA-N	-1	0	378.465	2.740	1	30	endogenous,in-man	GFEFRM
N#Cc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1	ZINC000040424782	581100614	/nfs/dbraw/zinc/10/06/14/581100614.db2.gz	MNCKLTMXSGWKTH-UHFFFAOYSA-N	-1	0	377.356	2.606	1	30		GFEFRM
C[C@@H](c1ccc(O)cc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001535873	212249265	/nfs/dbraw/zinc/24/92/65/212249265.db2.gz	GBDLVTPTPMZHQV-IGNZVWTISA-N	-1	0	389.473	2.559	1	30		GFEFRM
C[C@H](c1ccc(F)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735656	221286059	/nfs/dbraw/zinc/28/60/59/221286059.db2.gz	XXIGJGUCZPOAQV-PJSAGSTRSA-N	-1	0	391.464	2.993	1	30		GFEFRM
CC(C)=CCC(=O)[C@@]1(O)C([O-])=C(C(=O)CC(C)C)C(=O)[C@]1(O)CC=C(C)C	ZINC000014441808	221311328	/nfs/dbraw/zinc/31/13/28/221311328.db2.gz	SAIULYGEZGWEDU-NHCUHLMSSA-N	-1	0	378.465	2.740	1	30	endogenous,in-man	GFEFRM
CC(C)NC(=O)[N-]S(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1	ZINC000096272695	222407540	/nfs/dbraw/zinc/40/75/40/222407540.db2.gz	ITWJEJOCAHTSDD-UHFFFAOYSA-N	-1	0	377.397	2.886	1	30		GFEFRM