smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@@H](CCSCc2ccccc2)C(=O)N[O-])cc1	ZINC000003923960	561686203	/nfs/dbraw/zinc/68/62/03/561686203.db2.gz	WHTRIFCXCJYQKX-PMERELPUSA-N	-1	3	633.792	4.789	1	30		KJEFHM
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1	ZINC000003944019	561689814	/nfs/dbraw/zinc/68/98/14/561689814.db2.gz	ISGKPJSIGMKCEK-UHFFFAOYSA-N	-1	3	548.640	4.517	1	30		KJEFHM
C[C@H](C(=O)N[O-])N1CC[C@@](C)(c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1=O	ZINC000013491934	561716256	/nfs/dbraw/zinc/71/62/56/561716256.db2.gz	WTYPBULLPNGNTN-ASSNKEHSSA-N	-1	3	504.427	4.687	1	30		KJEFHM
Cc1ccc(CN2CCC(C(=O)N[O-])(S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1	ZINC000013521118	561717044	/nfs/dbraw/zinc/71/70/44/561717044.db2.gz	GWQPVXKPORBEIM-UHFFFAOYSA-N	-1	3	529.058	4.541	1	30		KJEFHM
O=C(C[C@@H](CCCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)N[O-]	ZINC000013558486	561719321	/nfs/dbraw/zinc/71/93/21/561719321.db2.gz	ZWZXXDZMSDNWNF-IZLXSDGUSA-N	-1	3	521.702	4.725	1	30		KJEFHM
Cc1ccc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1	ZINC000013558487	561719272	/nfs/dbraw/zinc/71/92/72/561719272.db2.gz	AHLWGTUBPHXANM-IZLXSDGUSA-N	-1	3	521.702	4.644	1	30		KJEFHM
COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H](CCSCc2ccccc2)C(=O)N[O-])cc1	ZINC000014127940	561736799	/nfs/dbraw/zinc/73/67/99/561736799.db2.gz	WHTRIFCXCJYQKX-SSEXGKCCSA-N	-1	3	633.792	4.789	1	30		KJEFHM
COc1ccc(-c2cc(COc3ccc([C@]4(N)CCN([C@H](CC(C)C)C(=O)N[O-])C4=O)cc3)c3ccccc3n2)cc1	ZINC000014210765	561737971	/nfs/dbraw/zinc/73/79/71/561737971.db2.gz	RTJSBERXRPXCHO-LXANVCGNSA-N	-1	3	568.674	4.796	1	30		KJEFHM
COC(=O)[C@@]1(C)C[C@H]2[C@@](C)(CC(C)=C3C4=CC(=O)c5c(C)c(OC)c([O-])cc5[C@@]4(C)CC[C@@]32C)C(=O)[C@@H]1O	ZINC000014929248	560227599	/nfs/dbraw/zinc/22/75/99/560227599.db2.gz	UEULPUBYHGYCFW-BXJWBLHPSA-N	-1	3	522.638	4.745	1	30	biogenic,in-vitro	KJEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)c1ccccc1	ZINC000026293061	561780920	/nfs/dbraw/zinc/78/09/20/561780920.db2.gz	OUMHWPMKRPJGKY-XDAJTCOGSA-N	-1	3	515.654	4.816	1	30		KJEFHM
CCCc1nc(-n2cccc2[C@@H](O)C(F)(F)F)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000026379345	561782953	/nfs/dbraw/zinc/78/29/53/561782953.db2.gz	DPEUFXRGXULSMA-XMMPIXPASA-N	-1	3	532.530	4.989	1	30		KJEFHM
CCCc1nc(-n2cccc2[C@@H](O)C(F)(F)F)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000026379345	561782952	/nfs/dbraw/zinc/78/29/52/561782952.db2.gz	DPEUFXRGXULSMA-XMMPIXPASA-N	-1	3	532.530	4.989	1	30		KJEFHM
CCCc1nc(-n2cccc2[C@H](O)C(F)(F)F)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000026379348	561782932	/nfs/dbraw/zinc/78/29/32/561782932.db2.gz	DPEUFXRGXULSMA-DEOSSOPVSA-N	-1	3	532.530	4.989	1	30		KJEFHM
CCCc1nc(-n2cccc2[C@H](O)C(F)(F)F)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000026379348	561782931	/nfs/dbraw/zinc/78/29/31/561782931.db2.gz	DPEUFXRGXULSMA-DEOSSOPVSA-N	-1	3	532.530	4.989	1	30		KJEFHM
CN=C(N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)[O-])[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	ZINC000026389247	561785338	/nfs/dbraw/zinc/78/53/38/561785338.db2.gz	HOQJWEKHLQPATL-GOTSBHOMSA-N	-1	3	606.528	4.754	1	30		KJEFHM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=NCC(C)(C)C)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1	ZINC000026395438	561786815	/nfs/dbraw/zinc/78/68/15/561786815.db2.gz	GPQMLRSUDYULCM-UIOOFZCWSA-N	-1	3	593.746	4.864	1	30		KJEFHM
CCc1ccc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1	ZINC000026398821	561787762	/nfs/dbraw/zinc/78/77/62/561787762.db2.gz	UBPYMHQGZFVTLG-WDYNHAJCSA-N	-1	3	535.729	4.898	1	30		KJEFHM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCc2ccccc2)Cc2ccccc2)C(=O)N[O-])cc1	ZINC000026402520	561788790	/nfs/dbraw/zinc/78/87/90/561788790.db2.gz	JHZJCJIBGMSGIO-WJOKGBTCSA-N	-1	3	659.761	4.541	1	30		KJEFHM
N#Cc1cccc(-c2ccc(S(=O)(=O)[N-]CCNC(=O)C(=O)[C@H](Cc3ccccc3)NC(=O)c3c(Cl)cccc3Cl)s2)c1	ZINC000026403495	561789122	/nfs/dbraw/zinc/78/91/22/561789122.db2.gz	QDKXDYXGTKJULA-DEOSSOPVSA-N	-1	3	655.585	4.598	1	30		KJEFHM
O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)N[O-]	ZINC000026403986	561789206	/nfs/dbraw/zinc/78/92/06/561789206.db2.gz	OHBYAEPYMITRJA-VPUSJEBWSA-N	-1	3	542.120	4.989	1	30		KJEFHM
CC(C)N(CC(=O)N[O-])C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000026717609	561814444	/nfs/dbraw/zinc/81/44/44/561814444.db2.gz	PNGANVOKQWUCHU-UHFFFAOYSA-N	-1	3	518.614	4.688	1	30		KJEFHM
O=C(N[O-])[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000026722477	561815409	/nfs/dbraw/zinc/81/54/09/561815409.db2.gz	PAAGUAHWPSXIJP-MHZLTWQESA-N	-1	3	578.046	4.858	1	30		KJEFHM
O=C(N[O-])[C@H]1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000026722484	561815413	/nfs/dbraw/zinc/81/54/13/561815413.db2.gz	PAAGUAHWPSXIJP-HHHXNRCGSA-N	-1	3	578.046	4.858	1	30		KJEFHM
O=C(N[O-])[C@@H]1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000026726764	561816009	/nfs/dbraw/zinc/81/60/09/561816009.db2.gz	YQCWPKHRHVYSBQ-DEOSSOPVSA-N	-1	3	584.075	4.919	1	30		KJEFHM
O=C(N[O-])[C@H]1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000026726769	561816037	/nfs/dbraw/zinc/81/60/37/561816037.db2.gz	YQCWPKHRHVYSBQ-XMMPIXPASA-N	-1	3	584.075	4.919	1	30		KJEFHM
CCCCCN(CC(=O)N[O-])C(=O)CN(CCCCc1ccccc1)C(=O)Nc1cc(Cl)ccc1OC	ZINC000026728870	561816450	/nfs/dbraw/zinc/81/64/50/561816450.db2.gz	HHWUIFVBNRTZLK-UHFFFAOYSA-N	-1	3	533.069	4.730	1	30		KJEFHM
CCCCN(CC(=O)N[O-])C(=O)CN(CCc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000026729739	561816535	/nfs/dbraw/zinc/81/65/35/561816535.db2.gz	WZGXNKZZGHCVJD-UHFFFAOYSA-N	-1	3	536.604	4.829	1	30		KJEFHM
CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)N[O-])[C@@H](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1	ZINC000026735964	561817520	/nfs/dbraw/zinc/81/75/20/561817520.db2.gz	IXAIGCQWYVKFMN-SGNDLWITSA-N	-1	3	617.587	4.821	1	30		KJEFHM
COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)N[O-])cc(OC)c1OC	ZINC000026739447	561817872	/nfs/dbraw/zinc/81/78/72/561817872.db2.gz	HKZHDTJNCBXYPY-ULNSLHSMSA-N	-1	3	618.727	4.946	1	30		KJEFHM
COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)N[O-])cc(OC)c1	ZINC000026740779	561818044	/nfs/dbraw/zinc/81/80/44/561818044.db2.gz	SMNQMEVQCDUWFV-CEUYOYMZSA-N	-1	3	632.754	4.954	1	30		KJEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](CC3CCC(=NO)CC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000026740911	561818101	/nfs/dbraw/zinc/81/81/01/561818101.db2.gz	BVQJLICESKJIJB-GWQXNCQPSA-N	-1	3	525.627	4.523	1	30		KJEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@H](CC3CCC(=NO)CC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000026740915	561818149	/nfs/dbraw/zinc/81/81/49/561818149.db2.gz	BVQJLICESKJIJB-AKRCKQFNSA-N	-1	3	525.627	4.523	1	30		KJEFHM
COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)N[O-])cc(OC)c1	ZINC000026741176	561818132	/nfs/dbraw/zinc/81/81/32/561818132.db2.gz	NUWGCPAPIJNAPL-AYQJTBPPSA-N	-1	3	588.701	4.937	1	30		KJEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)N[O-]	ZINC000026972964	561830594	/nfs/dbraw/zinc/83/05/94/561830594.db2.gz	QQWABDFFKSDQLH-XFAFFCHDSA-N	-1	3	519.642	4.815	1	30		KJEFHM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[O-]	ZINC000027075021	561834006	/nfs/dbraw/zinc/83/40/06/561834006.db2.gz	SIRCLPRKMINOTL-ULNSLHSMSA-N	-1	3	589.758	4.527	1	30		KJEFHM
[NH3+][C@@H](Cc1ccc(C(=O)[O-])cc1)[C@H]([S-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	ZINC000027523222	561864857	/nfs/dbraw/zinc/86/48/57/561864857.db2.gz	AQGBYLGQCFWKTC-ZQWQDMLBSA-N	-1	3	714.888	4.991	1	30		KJEFHM
[NH3+][C@@H](Cc1ccc(C(=O)[O-])cc1)[C@H]([S-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccc1	ZINC000027523669	561865125	/nfs/dbraw/zinc/86/51/25/561865125.db2.gz	MEMMYQHXVDOLLZ-ZQWQDMLBSA-N	-1	3	730.887	4.697	1	30		KJEFHM
CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1	ZINC000027653157	561876909	/nfs/dbraw/zinc/87/69/09/561876909.db2.gz	HMXIGWYKQCGDNX-GGXMVOPNSA-N	-1	3	529.681	4.958	1	30		KJEFHM
COC(=O)[C@@H]1C(/C=N/c2ccccc2[O-])=Cc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	ZINC000028227180	561908296	/nfs/dbraw/zinc/90/82/96/561908296.db2.gz	FMBXQPSEAHMPFC-HJCIPVPESA-N	-1	3	517.534	4.867	1	30		KJEFHM
COC(=O)[C@@H]1C(/C=N/c2ccccc2[O-])=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	ZINC000028227183	561908304	/nfs/dbraw/zinc/90/83/04/561908304.db2.gz	FMBXQPSEAHMPFC-BALNABDPSA-N	-1	3	517.534	4.867	1	30		KJEFHM
CC(C)[C@H](C=O)[N-]C(=O)C(F)(F)C(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	ZINC000028232766	561909346	/nfs/dbraw/zinc/90/93/46/561909346.db2.gz	SJBMYUJWLWVHQB-AYQJTBPPSA-N	-1	3	665.734	4.788	1	30		KJEFHM
CC(C)[C@@H](C=O)[N-]C(=O)C(F)(F)C(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	ZINC000028232772	561909354	/nfs/dbraw/zinc/90/93/54/561909354.db2.gz	SJBMYUJWLWVHQB-OLUZHXLYSA-N	-1	3	665.734	4.788	1	30		KJEFHM
CC(C)[C@H](C=O)[N-]C(=O)C(F)(F)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	ZINC000028232777	561909370	/nfs/dbraw/zinc/90/93/70/561909370.db2.gz	SJBMYUJWLWVHQB-CHQNGUEUSA-N	-1	3	665.734	4.788	1	30		KJEFHM
CC(C)[C@@H](C=O)[N-]C(=O)C(F)(F)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	ZINC000028232783	561909386	/nfs/dbraw/zinc/90/93/86/561909386.db2.gz	SJBMYUJWLWVHQB-YPKYBTACSA-N	-1	3	665.734	4.788	1	30		KJEFHM
C=CCOc1ccc2ccc(CN([C@H](Cc3cccs3)C(=O)N[O-])S(=O)(=O)c3ccc(OC)cc3)cc2c1	ZINC000028235702	561909669	/nfs/dbraw/zinc/90/96/69/561909669.db2.gz	DLRBDUYQEBDGHZ-HHHXNRCGSA-N	-1	3	552.674	4.782	1	30		KJEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCCN(CC(C)C)C3)cc2)c2ccccc2n1	ZINC000028351230	561915521	/nfs/dbraw/zinc/91/55/21/561915521.db2.gz	GZPFSVVEOIXUBD-LJAQVGFWSA-N	-1	3	539.698	4.530	1	30		KJEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCCN(CC(C)C)C3)cc2)c2ccccc2n1	ZINC000028351237	561915501	/nfs/dbraw/zinc/91/55/01/561915501.db2.gz	GZPFSVVEOIXUBD-GDLZYMKVSA-N	-1	3	539.698	4.530	1	30		KJEFHM
CCCCCN1CC[C@@](CC(=O)N[O-])(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	ZINC000028372169	561918496	/nfs/dbraw/zinc/91/84/96/561918496.db2.gz	YDTKUAMJIYPIGB-LJAQVGFWSA-N	-1	3	539.698	4.674	1	30		KJEFHM
CCCCCN1CC[C@](CC(=O)N[O-])(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	ZINC000028372177	561918484	/nfs/dbraw/zinc/91/84/84/561918484.db2.gz	YDTKUAMJIYPIGB-GDLZYMKVSA-N	-1	3	539.698	4.674	1	30		KJEFHM
CC[C@@H](C)N1CCCC[C@@]1(CC(=O)N[O-])CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1	ZINC000028382650	561920364	/nfs/dbraw/zinc/92/03/64/561920364.db2.gz	YVZMPLJZOFEXTN-KPURRNSFSA-N	-1	3	539.698	4.815	1	30		KJEFHM
CC[C@H](C)N1CCCC[C@@]1(CC(=O)N[O-])CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1	ZINC000028382659	561920368	/nfs/dbraw/zinc/92/03/68/561920368.db2.gz	YVZMPLJZOFEXTN-PZGXJGMVSA-N	-1	3	539.698	4.815	1	30		KJEFHM
CCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccc(Br)cc3)CC2)cc1	ZINC000028637128	561941494	/nfs/dbraw/zinc/94/14/94/561941494.db2.gz	WGANCLOVDGTTMN-UHFFFAOYSA-N	-1	3	577.541	4.726	1	30		KJEFHM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)C(=O)[O-]	ZINC000028637559	561941738	/nfs/dbraw/zinc/94/17/38/561941738.db2.gz	HFUPLQJTMRDBFO-KSMQJOSZSA-N	-1	3	725.887	4.843	1	30		KJEFHM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[O-]	ZINC000028649093	561945577	/nfs/dbraw/zinc/94/55/77/561945577.db2.gz	QEJRWUIGHSURQO-LSSONSMQSA-N	-1	3	701.821	4.764	1	30		KJEFHM
Cc1cc(C)cc(CN2c3ccccc3C(=O)N(CCCCCC(=O)N[O-])[C@@H](Cc3ccccc3)C2=O)c1	ZINC000028824357	561969563	/nfs/dbraw/zinc/96/95/63/561969563.db2.gz	UUHAGDYJOVTVIE-NDEPHWFRSA-N	-1	3	513.638	4.970	1	30		KJEFHM
Cc1cc(C)cc(CN2c3ccccc3C(=O)N(C/C=C/CCC(=O)N[O-])[C@@H](Cc3ccccc3)C2=O)c1	ZINC000028824361	561969565	/nfs/dbraw/zinc/96/95/65/561969565.db2.gz	RZQJKOYDOVZWQH-MNLJEZHASA-N	-1	3	511.622	4.746	1	30		KJEFHM
C[C@]1(CC=C2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882620	561977112	/nfs/dbraw/zinc/97/71/12/561977112.db2.gz	PFQUJMKBFWPXSW-MHZLTWQESA-N	-1	3	555.678	4.661	1	30		KJEFHM
C[C@@]1(CC=C2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882626	561977110	/nfs/dbraw/zinc/97/71/10/561977110.db2.gz	PFQUJMKBFWPXSW-HHHXNRCGSA-N	-1	3	555.678	4.661	1	30		KJEFHM
C[C@]1(CCC2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882689	561977289	/nfs/dbraw/zinc/97/72/89/561977289.db2.gz	JYKIPBLSWKTEPN-MHZLTWQESA-N	-1	3	557.694	4.741	1	30		KJEFHM
C[C@]1(CCC2CCCCC2)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O	ZINC000028882689	561977287	/nfs/dbraw/zinc/97/72/87/561977287.db2.gz	JYKIPBLSWKTEPN-MHZLTWQESA-N	-1	3	557.694	4.741	1	30		KJEFHM
C[C@@]1(CCC2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000028882693	561977299	/nfs/dbraw/zinc/97/72/99/561977299.db2.gz	JYKIPBLSWKTEPN-HHHXNRCGSA-N	-1	3	557.694	4.741	1	30		KJEFHM
C[C@@]1(CCC2CCCCC2)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O	ZINC000028882693	561977296	/nfs/dbraw/zinc/97/72/96/561977296.db2.gz	JYKIPBLSWKTEPN-HHHXNRCGSA-N	-1	3	557.694	4.741	1	30		KJEFHM
COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)N[O-])ccc1OC	ZINC000028974943	561986513	/nfs/dbraw/zinc/98/65/13/561986513.db2.gz	DCCFCESVXXKHHR-AYQJTBPPSA-N	-1	3	632.754	4.954	1	30		KJEFHM
Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc4ccccc4c3)C(=O)N[O-])S(C)(=O)=O)cc2)cc1	ZINC000029039809	561990042	/nfs/dbraw/zinc/99/00/42/561990042.db2.gz	LVBZYMLTLOAXGK-SANMLTNESA-N	-1	3	505.596	4.693	1	30		KJEFHM
CC(C)N(CCNC(=O)OCc1ccccc1)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)N[O-]	ZINC000029039844	561990196	/nfs/dbraw/zinc/99/01/96/561990196.db2.gz	YQDBAVJLVOFOMZ-MHZLTWQESA-N	-1	3	652.692	4.775	1	30		KJEFHM
CS(=O)(=O)N(C[C@@H](C(=O)N[O-])N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1	ZINC000029039927	561990214	/nfs/dbraw/zinc/99/02/14/561990214.db2.gz	GGFOVHADCXFYBC-VWLOTQADSA-N	-1	3	613.058	4.613	1	30		KJEFHM
CC(C)(C)CCCC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000029131197	562002869	/nfs/dbraw/zinc/00/28/69/562002869.db2.gz	HFJMBEHLZPPGTD-HHHXNRCGSA-N	-1	3	559.710	4.987	1	30		KJEFHM
CC(C)(C)CCCC[C@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O	ZINC000029131197	562002867	/nfs/dbraw/zinc/00/28/67/562002867.db2.gz	HFJMBEHLZPPGTD-HHHXNRCGSA-N	-1	3	559.710	4.987	1	30		KJEFHM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])c(CCC(C)(C)O)c(O)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000033832146	565108893	/nfs/dbraw/zinc/10/88/93/565108893.db2.gz	OHXDPXPZNDUNMG-PDHIKYSRSA-N	-1	3	526.626	4.981	1	30	biogenic,in-vitro	KJEFHM
COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@@H]4C[C@@H]4C(=O)N[O-])ccc32)cc(OC)c1OC	ZINC000034417614	562038984	/nfs/dbraw/zinc/03/89/84/562038984.db2.gz	XCVUVBPELUPMTF-VXKWHMMOSA-N	-1	3	501.583	4.505	1	30		KJEFHM
COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@H]4C[C@@H]4C(=O)N[O-])ccc32)cc(OC)c1OC	ZINC000034417615	562038946	/nfs/dbraw/zinc/03/89/46/562038946.db2.gz	XCVUVBPELUPMTF-YADHBBJMSA-N	-1	3	501.583	4.505	1	30		KJEFHM
COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@@H]4C[C@H]4C(=O)N[O-])ccc32)cc(OC)c1OC	ZINC000034417616	562039013	/nfs/dbraw/zinc/03/90/13/562039013.db2.gz	XCVUVBPELUPMTF-FCHUYYIVSA-N	-1	3	501.583	4.505	1	30		KJEFHM
COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@H]4C[C@H]4C(=O)N[O-])ccc32)cc(OC)c1OC	ZINC000034417617	562039000	/nfs/dbraw/zinc/03/90/00/562039000.db2.gz	XCVUVBPELUPMTF-FGZHOGPDSA-N	-1	3	501.583	4.505	1	30		KJEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](C=C3CCN(OC(=O)C(C)(C)C)CC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000034801760	562041443	/nfs/dbraw/zinc/04/14/43/562041443.db2.gz	FUYGKZYSHSZHFI-RUZDIDTESA-N	-1	3	595.718	4.639	1	30		KJEFHM
Cc1cc(COc2ccc(S(=O)(=O)C[C@H](C=C3CCN(OC(=O)C(C)(C)C)CC3)N([O-])C=O)cc2)c2ccccc2n1	ZINC000034801761	562041441	/nfs/dbraw/zinc/04/14/41/562041441.db2.gz	FUYGKZYSHSZHFI-VWLOTQADSA-N	-1	3	595.718	4.639	1	30		KJEFHM
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C(=O)CC(C)(C)C)CC3)cc2)c2ccccc2n1	ZINC000036351987	562059499	/nfs/dbraw/zinc/05/94/99/562059499.db2.gz	FQARNXJHFBTHOY-UHFFFAOYSA-N	-1	3	546.668	4.545	1	30		KJEFHM
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(c4ccccc4)CC3)cc2)c2ccccc2n1	ZINC000036351990	562059506	/nfs/dbraw/zinc/05/95/06/562059506.db2.gz	FAKDVMIECOUVIL-UHFFFAOYSA-N	-1	3	524.621	4.787	1	30		KJEFHM
CC1=C(CCCC(=O)NCCCC[NH2+]CCCNC(=O)CCCC2=C(C)C(=O)c3cccc([O-])c3C2=O)C(=O)c2c([O-])cccc2C1=O	ZINC000037858537	562062072	/nfs/dbraw/zinc/06/20/72/562062072.db2.gz	MZLICONWOADJLO-UHFFFAOYSA-N	-1	3	657.764	4.522	1	30		KJEFHM
CC1=C(CCCCC(=O)NCCC[NH2+]CCCNC(=O)CCCCC2=C(C)C(=O)c3cccc([O-])c3C2=O)C(=O)c2c([O-])cccc2C1=O	ZINC000037858542	562062026	/nfs/dbraw/zinc/06/20/26/562062026.db2.gz	PLPYYVZBGMJQIJ-UHFFFAOYSA-N	-1	3	671.791	4.912	1	30		KJEFHM
COc1c(C[S@@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000038153663	562067684	/nfs/dbraw/zinc/06/76/84/562067684.db2.gz	PPULCXVMSZXWGI-XIFFEERXSA-N	-1	3	523.427	4.886	1	30		KJEFHM
COc1c(C[S@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000038153664	562067825	/nfs/dbraw/zinc/06/78/25/562067825.db2.gz	PPULCXVMSZXWGI-MGBGTMOVSA-N	-1	3	523.427	4.886	1	30		KJEFHM
O=C(CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccccc1)N[O-]	ZINC000038311302	562070784	/nfs/dbraw/zinc/07/07/84/562070784.db2.gz	XWAIMAVTCALUHU-MHZLTWQESA-N	-1	3	515.610	4.666	1	30		KJEFHM
COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC(C)=C3C4=CC(=O)c5c(C)c(OC)c([O-])cc5[C@]4(C)CC[C@]32C)C(=O)[C@@H]1O	ZINC000038750914	291866910	/nfs/dbraw/zinc/86/69/10/291866910.db2.gz	UEULPUBYHGYCFW-LEUGNMFFSA-N	-1	3	522.638	4.745	1	30	biogenic,in-vitro	KJEFHM
COc1cccc(N=NC(c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccc(Cl)cc3)n[n-]c2=O)c1	ZINC000040406612	562075103	/nfs/dbraw/zinc/07/51/03/562075103.db2.gz	BPNPFVIUEJGCHB-JBASAIQMSA-N	-1	3	521.961	4.797	1	30		KJEFHM
COc1ccc(N=NC(c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccc(Cl)cc3)n[n-]c2=O)cc1	ZINC000040406747	562075099	/nfs/dbraw/zinc/07/50/99/562075099.db2.gz	GGQHHBKRKLCMNA-JBASAIQMSA-N	-1	3	521.961	4.797	1	30		KJEFHM
COc1ccc(-c2n[n-]c(=O)c(C(N=Nc3ccc(Cl)cc3)c3cc(OC)c(OC)c(OC)c3)n2)cc1	ZINC000040406772	562075025	/nfs/dbraw/zinc/07/50/25/562075025.db2.gz	ADIULPMMWPDMRR-JBASAIQMSA-N	-1	3	521.961	4.797	1	30		KJEFHM
COc1ccccc1N=NC(c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccc(Cl)cc2)n[n-]c1=O	ZINC000040414042	562075630	/nfs/dbraw/zinc/07/56/30/562075630.db2.gz	AUFNHVCGNDVGSV-JBASAIQMSA-N	-1	3	521.961	4.797	1	30		KJEFHM
CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(Br)c2)C[C@@H]1C(=O)N[O-]	ZINC000040972393	562086968	/nfs/dbraw/zinc/08/69/68/562086968.db2.gz	LQKKQRMPHRHYOQ-CLOONOSVSA-N	-1	3	513.388	4.502	1	30		KJEFHM
CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)N[O-]	ZINC000040974027	562087108	/nfs/dbraw/zinc/08/71/08/562087108.db2.gz	QCSQWZYXJSYMSJ-DJUQAAIZSA-N	-1	3	513.569	4.762	1	30		KJEFHM
O=C(O[C@@H]1CO[C@@H](Oc2ccc(/C=N/[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000042804454	562088872	/nfs/dbraw/zinc/08/88/72/562088872.db2.gz	VANSWGFGJKCYHC-HKWVRCECSA-N	-1	3	581.577	4.907	1	30		KJEFHM
CC(C)CC[C@]1(NCc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000042805319	562089028	/nfs/dbraw/zinc/08/90/28/562089028.db2.gz	BYLBOUQFELITFY-PMERELPUSA-N	-1	3	608.742	4.544	1	30		KJEFHM
CCCCC1(CCCC)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O	ZINC000043132085	562646333	/nfs/dbraw/zinc/64/63/33/562646333.db2.gz	VKRVEMROXCPNSQ-UHFFFAOYSA-N	-1	3	545.683	4.741	1	30		KJEFHM
CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccccc3OC)c2)C1=O	ZINC000043523505	562648804	/nfs/dbraw/zinc/64/88/04/562648804.db2.gz	LQTUGQHNVDQDHJ-VJGNERBWSA-N	-1	3	537.701	4.944	1	30		KJEFHM
CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3cccc(OC)c3)c2)C1=O	ZINC000043523624	562648839	/nfs/dbraw/zinc/64/88/39/562648839.db2.gz	WSSADQDZCOPBTM-IARZGTGTSA-N	-1	3	537.701	4.944	1	30		KJEFHM
CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3cccc(NC(C)=O)c3)c2)C1=O	ZINC000043523949	562648878	/nfs/dbraw/zinc/64/88/78/562648878.db2.gz	SAFRACXISVEIED-NHKHRBQYSA-N	-1	3	564.727	4.893	1	30		KJEFHM
O=C(Cc1c[nH]c2ccccc12)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)NCc1ccccc1	ZINC000044032043	562651709	/nfs/dbraw/zinc/65/17/09/562651709.db2.gz	MHDPIRIFCWRTHN-ZUKKLESISA-N	-1	3	596.728	4.786	1	30		KJEFHM
CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(OC)cc3)c2)C1=O	ZINC000044220684	562652611	/nfs/dbraw/zinc/65/26/11/562652611.db2.gz	QTNLNMAEXQGMHD-IARZGTGTSA-N	-1	3	537.701	4.944	1	30		KJEFHM
CC(C)CC[C@@]1(NCc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000044352099	562655033	/nfs/dbraw/zinc/65/50/33/562655033.db2.gz	BYLBOUQFELITFY-SSEXGKCCSA-N	-1	3	608.742	4.544	1	30		KJEFHM
CC(C)(C)CC[C@]1(NCc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000044359873	562655538	/nfs/dbraw/zinc/65/55/38/562655538.db2.gz	MVSDNTRNBHZZAB-HKBQPEDESA-N	-1	3	622.769	4.934	1	30		KJEFHM
O=C(C[C@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)N[O-]	ZINC000044405651	562656697	/nfs/dbraw/zinc/65/66/97/562656697.db2.gz	OHBYAEPYMITRJA-BDYUSTAISA-N	-1	3	542.120	4.989	1	30		KJEFHM
COc1cc(N=NC(c2cc(OC)c(OC)c(OC)c2)c2nc(-c3ccc(Cl)cc3)n[n-]c2=O)cc(OC)c1OC	ZINC000044419194	562657431	/nfs/dbraw/zinc/65/74/31/562657431.db2.gz	QBDDKVGDBDBOOX-AWSUPERCSA-N	-1	3	582.013	4.814	1	30		KJEFHM
COc1cc(-c2n[n-]c(=O)c(C(N=Nc3ccc(Cl)cc3)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC	ZINC000044430843	562657694	/nfs/dbraw/zinc/65/76/94/562657694.db2.gz	XFIAEYMRXBVNAX-AWSUPERCSA-N	-1	3	582.013	4.814	1	30		KJEFHM
CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1	ZINC000045385956	562662368	/nfs/dbraw/zinc/66/23/68/562662368.db2.gz	BGDPUOSBLZZUBI-VWLOTQADSA-N	-1	3	517.582	4.538	1	30		KJEFHM
O=C(CCCCCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)N[O-]	ZINC000045497276	562662746	/nfs/dbraw/zinc/66/27/46/562662746.db2.gz	TVPPAAQOQOCZRZ-GDLZYMKVSA-N	-1	3	529.681	4.831	1	30		KJEFHM
O=C(CCCCCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)N[O-]	ZINC000045497278	562662736	/nfs/dbraw/zinc/66/27/36/562662736.db2.gz	TVPPAAQOQOCZRZ-LJAQVGFWSA-N	-1	3	529.681	4.831	1	30		KJEFHM
Cn1cc(/C=C2\Oc3cccc([O-])c3C2=O)c2c1nccc2-c1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)O3)cc1	ZINC000049087733	562664307	/nfs/dbraw/zinc/66/43/07/562664307.db2.gz	WPNCPKGXCPBKKQ-SYXNDGBWSA-N	-1	3	507.546	4.566	1	30		KJEFHM
C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(OCc3ccc(Cl)c(Cl)c3)cc(O)c2C(=O)O[C@H]1C	ZINC000049089578	562664426	/nfs/dbraw/zinc/66/44/26/562664426.db2.gz	WVZJBKVQHTXHNN-OOQDPZOPSA-N	-1	3	521.393	4.723	1	30		KJEFHM
C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(OCc3ccc(Cl)c(Cl)c3)cc(O)c2C(=O)O[C@H]1C	ZINC000049089578	562664425	/nfs/dbraw/zinc/66/44/25/562664425.db2.gz	WVZJBKVQHTXHNN-OOQDPZOPSA-N	-1	3	521.393	4.723	1	30		KJEFHM
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\[O-])cc(N(c3ccccc3)S(C)(=O)=O)c2)c1	ZINC000049639672	562667751	/nfs/dbraw/zinc/66/77/51/562667751.db2.gz	MFMXHFAVJGPYPW-OYPBZZBFSA-N	-1	3	666.747	4.761	1	30		KJEFHM
O=C(O[C@@H]1CO[C@@H](Oc2ccc(/C=N\[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000049679820	562669000	/nfs/dbraw/zinc/66/90/00/562669000.db2.gz	VANSWGFGJKCYHC-HQAJMSJHSA-N	-1	3	581.577	4.907	1	30		KJEFHM
Nc1nc(=S)[n-]c2c1[C@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2c1ccc(S(N)(=O)=O)cc1	ZINC000049695296	562670371	/nfs/dbraw/zinc/67/03/71/562670371.db2.gz	AGSJHIORHBXKRY-GOSISDBHSA-N	-1	3	548.477	4.966	1	30		KJEFHM
Nc1nc(=S)[n-]c2c1[C@@H](c1ccc(Cl)cc1Cl)C1=C(CCCC1=O)N2c1ccc(S(N)(=O)=O)cc1	ZINC000049695297	562670366	/nfs/dbraw/zinc/67/03/66/562670366.db2.gz	AGSJHIORHBXKRY-SFHVURJKSA-N	-1	3	548.477	4.966	1	30		KJEFHM
N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])c1	ZINC000049766359	562676979	/nfs/dbraw/zinc/67/69/79/562676979.db2.gz	BXUFJUMJIGONEH-CPESWEKQSA-N	-1	3	727.671	4.722	1	30		KJEFHM
O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4-c4ccc(F)cc4)CC3)cc2)CCOCC1	ZINC000049777106	562679647	/nfs/dbraw/zinc/67/96/47/562679647.db2.gz	ODGSTGNVDAZIJX-UHFFFAOYSA-N	-1	3	538.641	4.705	1	30		KJEFHM
CCCCCCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	ZINC000049778107	562680888	/nfs/dbraw/zinc/68/08/88/562680888.db2.gz	MUCQKSOYJASXOQ-PPHPCMLKSA-N	-1	3	608.640	4.923	1	30		KJEFHM
CCCCCCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O	ZINC000049778108	562680882	/nfs/dbraw/zinc/68/08/82/562680882.db2.gz	MUCQKSOYJASXOQ-IPEVZKEHSA-N	-1	3	608.640	4.923	1	30		KJEFHM
CCCCCCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	ZINC000049778109	562680924	/nfs/dbraw/zinc/68/09/24/562680924.db2.gz	MUCQKSOYJASXOQ-WJQRVMHFSA-N	-1	3	608.640	4.923	1	30		KJEFHM
CCCCCCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O	ZINC000049778110	562680874	/nfs/dbraw/zinc/68/08/74/562680874.db2.gz	MUCQKSOYJASXOQ-OUDZLNJNSA-N	-1	3	608.640	4.923	1	30		KJEFHM
Cc1ccc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)cn1	ZINC000049823226	562687129	/nfs/dbraw/zinc/68/71/29/562687129.db2.gz	FNUTXHGXMSUWHV-WJOKGBTCSA-N	-1	3	637.784	4.638	1	30		KJEFHM
Cc1ccc(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)cn1	ZINC000049823227	562687100	/nfs/dbraw/zinc/68/71/00/562687100.db2.gz	FNUTXHGXMSUWHV-HKBQPEDESA-N	-1	3	637.784	4.638	1	30		KJEFHM
COc1ccc(OC)c(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)c1	ZINC000049833040	562687454	/nfs/dbraw/zinc/68/74/54/562687454.db2.gz	YROYNHJTLPKVQN-XIFFEERXSA-N	-1	3	682.821	4.951	1	30		KJEFHM
COc1ccccc1CN[C@@]1(CCC(C)(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000049833547	562687870	/nfs/dbraw/zinc/68/78/70/562687870.db2.gz	HUVMQUQCQLJDHG-YTTGMZPUSA-N	-1	3	652.795	4.943	1	30		KJEFHM
COc1cccc(CN[C@]2(CCC(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)c1	ZINC000049841224	562688127	/nfs/dbraw/zinc/68/81/27/562688127.db2.gz	MMLGHOYQZXYSBM-WJOKGBTCSA-N	-1	3	638.768	4.553	1	30		KJEFHM
CC(C)(C)CC[C@]1(NCc2ccc(C#N)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000049841373	562688290	/nfs/dbraw/zinc/68/82/90/562688290.db2.gz	BMOSWTYNWOCYPF-YTTGMZPUSA-N	-1	3	647.779	4.806	1	30		KJEFHM
CC(C)(C)CC[C@]1(NCc2ccccc2N)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000049888991	562691672	/nfs/dbraw/zinc/69/16/72/562691672.db2.gz	REKZJYFXLRBBJC-HKBQPEDESA-N	-1	3	637.784	4.516	1	30		KJEFHM
COc1cccc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)c1	ZINC000049889265	562691951	/nfs/dbraw/zinc/69/19/51/562691951.db2.gz	BWBRRJGLAOHIOF-JGCGQSQUSA-N	-1	3	652.795	4.943	1	30		KJEFHM
CC(C)(C)CC[C@]1(NC(=O)c2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000049889432	562692100	/nfs/dbraw/zinc/69/21/00/562692100.db2.gz	WTXDDCYIGSREPV-HKBQPEDESA-N	-1	3	636.752	4.574	1	30		KJEFHM
CC(C)(C)CC[C@@]1(NC(=O)c2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000049889433	562692116	/nfs/dbraw/zinc/69/21/16/562692116.db2.gz	WTXDDCYIGSREPV-WJOKGBTCSA-N	-1	3	636.752	4.574	1	30		KJEFHM
COc1ccc(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)cc1	ZINC000049889503	562692169	/nfs/dbraw/zinc/69/21/69/562692169.db2.gz	SACSOSGPCYUIAD-YTTGMZPUSA-N	-1	3	652.795	4.943	1	30		KJEFHM
CC(C)(C)CC[C@]1(NCc2ccc(O)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000049898452	562692580	/nfs/dbraw/zinc/69/25/80/562692580.db2.gz	XEQJFLSDEAAARU-HKBQPEDESA-N	-1	3	638.768	4.640	1	30		KJEFHM
Cc1cccc(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)n1	ZINC000049898734	562692813	/nfs/dbraw/zinc/69/28/13/562692813.db2.gz	RDXLMOAVJVQNLE-HKBQPEDESA-N	-1	3	637.784	4.638	1	30		KJEFHM
CCCCCCCCCC(=O)OCCN1CCN(S(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[n-]3)c2)CC1	ZINC000049899613	562693293	/nfs/dbraw/zinc/69/32/93/562693293.db2.gz	HECLUNLQANYASI-UHFFFAOYSA-N	-1	3	658.866	4.665	1	30		KJEFHM
CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2C1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCC(=O)[O-])[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O	ZINC000049933162	562694882	/nfs/dbraw/zinc/69/48/82/562694882.db2.gz	OBLSMXDPUDCTJW-LSSXTPTNSA-N	-1	3	708.842	4.805	1	30		KJEFHM
Clc1cccc(C23NC(=Nc4nc5ccccc5[n-]4)NC2(c2ccccc2)NC(=Nc2nc4ccccc4[nH]2)N3)c1	ZINC000051065577	562695868	/nfs/dbraw/zinc/69/58/68/562695868.db2.gz	IOPGGYVGILHEKV-UHFFFAOYSA-N	-1	3	559.037	4.859	1	30		KJEFHM
CN1CCN(Cc2cccc(-c3cc(-c4ccc(F)cc4[O-])nc(NC(=O)c4ccco4)c3C#N)c2)CC1	ZINC000053243142	562696794	/nfs/dbraw/zinc/69/67/94/562696794.db2.gz	XMWFUPCFCYHRKO-UHFFFAOYSA-N	-1	3	511.557	4.725	1	30		KJEFHM
CC(C)(C)CC[C@@]1(NCc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000053275914	562697038	/nfs/dbraw/zinc/69/70/38/562697038.db2.gz	MVSDNTRNBHZZAB-WJOKGBTCSA-N	-1	3	622.769	4.934	1	30		KJEFHM
COc1cccc(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)c1	ZINC000058469663	562697977	/nfs/dbraw/zinc/69/79/77/562697977.db2.gz	BWBRRJGLAOHIOF-YTTGMZPUSA-N	-1	3	652.795	4.943	1	30		KJEFHM
COc1cccc(CN[C@@]2(CCC(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)c1	ZINC000058523294	562698607	/nfs/dbraw/zinc/69/86/07/562698607.db2.gz	MMLGHOYQZXYSBM-HKBQPEDESA-N	-1	3	638.768	4.553	1	30		KJEFHM
COc1ccccc1CN[C@]1(CCC(C)(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000058523298	562698532	/nfs/dbraw/zinc/69/85/32/562698532.db2.gz	HUVMQUQCQLJDHG-JGCGQSQUSA-N	-1	3	652.795	4.943	1	30		KJEFHM
Cc1cccc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)n1	ZINC000058553915	562699197	/nfs/dbraw/zinc/69/91/97/562699197.db2.gz	RDXLMOAVJVQNLE-WJOKGBTCSA-N	-1	3	637.784	4.638	1	30		KJEFHM
COc1ccc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)cc1	ZINC000058553989	562699219	/nfs/dbraw/zinc/69/92/19/562699219.db2.gz	SACSOSGPCYUIAD-JGCGQSQUSA-N	-1	3	652.795	4.943	1	30		KJEFHM
CC(C)(C)CC[C@@]1(NCc2ccc(O)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000058554005	562699203	/nfs/dbraw/zinc/69/92/03/562699203.db2.gz	XEQJFLSDEAAARU-WJOKGBTCSA-N	-1	3	638.768	4.640	1	30		KJEFHM
CC(C)(C)CC[C@@]1(NCc2ccccc2N)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000058557631	562699323	/nfs/dbraw/zinc/69/93/23/562699323.db2.gz	REKZJYFXLRBBJC-WJOKGBTCSA-N	-1	3	637.784	4.516	1	30		KJEFHM
COc1ccc(OC)c(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4[N-]3)C2=O)c1	ZINC000058600358	562700841	/nfs/dbraw/zinc/70/08/41/562700841.db2.gz	YROYNHJTLPKVQN-MGBGTMOVSA-N	-1	3	682.821	4.951	1	30		KJEFHM
CC(C)(C)CC[C@@]1(NCc2ccc(C#N)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000058604821	562700957	/nfs/dbraw/zinc/70/09/57/562700957.db2.gz	BMOSWTYNWOCYPF-JGCGQSQUSA-N	-1	3	647.779	4.806	1	30		KJEFHM
O=C([N-]S(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1	ZINC000059533504	562702046	/nfs/dbraw/zinc/70/20/46/562702046.db2.gz	SDPQHMHFTWVGGO-UHFFFAOYSA-N	-1	3	512.459	4.551	1	30		KJEFHM
Cc1c(Cl)ccc(OC2CCN(C3CCN(S(=O)(=O)[N-]C(=O)c4ccccc4)CC3)CC2)c1Cl	ZINC000059533520	562702052	/nfs/dbraw/zinc/70/20/52/562702052.db2.gz	DJGWTFPDOGEBKS-UHFFFAOYSA-N	-1	3	526.486	4.859	1	30		KJEFHM
CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc2ccccc2Cc2ccccc2)cc1	ZINC000064559059	562708287	/nfs/dbraw/zinc/70/82/87/562708287.db2.gz	POLMYRIXZPZBOR-MHZLTWQESA-N	-1	3	516.642	4.536	1	30		KJEFHM
O=C(/C=C/c1cccc(Br)c1)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc1cccc2cccnc21	ZINC000064560057	562708510	/nfs/dbraw/zinc/70/85/10/562708510.db2.gz	BBNDECCFRHNZGC-FRFYRWIFSA-N	-1	3	539.430	4.590	1	30		KJEFHM
NS(=O)(=O)c1ccc(N2c3nc(C4CC4)[n-]c(=O)c3[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)cc1	ZINC000066099785	562711132	/nfs/dbraw/zinc/71/11/32/562711132.db2.gz	KQCWARIPSPXIHT-OAQYLSRUSA-N	-1	3	557.459	4.892	1	30		KJEFHM
NS(=O)(=O)c1ccc(N2c3nc(C4CC4)[n-]c(=O)c3[C@@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)cc1	ZINC000066099786	562711178	/nfs/dbraw/zinc/71/11/78/562711178.db2.gz	KQCWARIPSPXIHT-NRFANRHFSA-N	-1	3	557.459	4.892	1	30		KJEFHM
CCC(=O)N(CCNC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1	ZINC000066113902	562712293	/nfs/dbraw/zinc/71/22/93/562712293.db2.gz	IWBWUWFMYOMSQK-UHFFFAOYSA-N	-1	3	545.725	4.542	1	30		KJEFHM
CCC(=O)N(CCCNC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1	ZINC000066114231	562712327	/nfs/dbraw/zinc/71/23/27/562712327.db2.gz	AAKSRQWMQIJJLY-UHFFFAOYSA-N	-1	3	559.752	4.932	1	30		KJEFHM
CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000072106282	562720951	/nfs/dbraw/zinc/72/09/51/562720951.db2.gz	WCPBWBCBRGPVKM-XBGXYOGVSA-N	-1	3	572.695	4.919	1	30		KJEFHM
COc1cc2[nH]c(C(=O)N3C[C@H]4C[C@]45c4cc(C(=O)N6CCc7c8cc(C(=O)SC)[nH]c8c(OC)c([O-])c76)[nH]c4C(=O)C=C35)cc2cc1O	ZINC000072170367	562730307	/nfs/dbraw/zinc/73/03/07/562730307.db2.gz	CMFSXTISUXTEGX-QXPWRNTLSA-N	-1	3	679.711	4.606	1	30	in-vitro	KJEFHM
C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N\[O-])cc2)=C(c2ccc(I)cc2)O1	ZINC000072170679	562730380	/nfs/dbraw/zinc/73/03/80/562730380.db2.gz	ROCHBPAAXRLIRZ-VWLOTQADSA-N	-1	3	574.440	4.950	1	30		KJEFHM
C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N\[O-])cc2)=C(c2ccc(I)cc2)O1	ZINC000072170680	562730345	/nfs/dbraw/zinc/73/03/45/562730345.db2.gz	ROCHBPAAXRLIRZ-RUZDIDTESA-N	-1	3	574.440	4.950	1	30		KJEFHM
C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(I)cc2)=C(c2ccc(/C(N)=N/[O-])cc2)O1	ZINC000072170903	562730424	/nfs/dbraw/zinc/73/04/24/562730424.db2.gz	BMKIKEKDARSKOE-VWLOTQADSA-N	-1	3	574.440	4.950	1	30		KJEFHM
C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccc(I)cc2)=C(c2ccc(/C(N)=N/[O-])cc2)O1	ZINC000072170904	562730386	/nfs/dbraw/zinc/73/03/86/562730386.db2.gz	BMKIKEKDARSKOE-RUZDIDTESA-N	-1	3	574.440	4.950	1	30		KJEFHM
CO[C@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)N[O-])cc1)c1cccc(C(=O)N(C)C)c1	ZINC000072315908	562733069	/nfs/dbraw/zinc/73/30/69/562733069.db2.gz	RDZTZGUXDHOQTC-WJOKGBTCSA-N	-1	3	531.653	4.512	1	30		KJEFHM
CO[C@@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)N[O-])cc1)c1cccc(C(=O)N(C)C)c1	ZINC000072315909	562733060	/nfs/dbraw/zinc/73/30/60/562733060.db2.gz	RDZTZGUXDHOQTC-HKBQPEDESA-N	-1	3	531.653	4.512	1	30		KJEFHM
CCCCCCCC/C=C/CCCCCCCC(=O)N([O-])[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000073407240	562738713	/nfs/dbraw/zinc/73/87/13/562738713.db2.gz	JRMOPFPNLNVTJB-BGEHMKEDSA-N	-1	3	521.699	4.749	1	30		KJEFHM
CCCCCCCC/C=C/CCCCCCCC(=O)N([O-])[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000073407250	562738695	/nfs/dbraw/zinc/73/86/95/562738695.db2.gz	JRMOPFPNLNVTJB-ZYUJDNHVSA-N	-1	3	521.699	4.749	1	30		KJEFHM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccc(C(=O)Nc5ccc(S(=O)(=O)N=C(N)N)cc5)cc43)cc2)n1	ZINC000082171088	562741539	/nfs/dbraw/zinc/74/15/39/562741539.db2.gz	SCVSTVLLILBLTF-UHFFFAOYSA-N	-1	3	695.787	4.554	1	30		KJEFHM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)N=C(N)N)cc5)c4c3)cc2)n1	ZINC000082181590	562741836	/nfs/dbraw/zinc/74/18/36/562741836.db2.gz	PDAQRSMJUPZFQQ-UHFFFAOYSA-N	-1	3	695.787	4.554	1	30		KJEFHM
Cc1noc(C)c1C#C[C@@]([O-])(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F	ZINC000084688420	562749180	/nfs/dbraw/zinc/74/91/80/562749180.db2.gz	GNIXZJMDDPSKAJ-XMMPIXPASA-N	-1	3	506.546	4.944	1	30		KJEFHM
Cc1noc(C)c1C#C[C@]([O-])(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F	ZINC000084688421	562749176	/nfs/dbraw/zinc/74/91/76/562749176.db2.gz	GNIXZJMDDPSKAJ-DEOSSOPVSA-N	-1	3	506.546	4.944	1	30		KJEFHM
CCn1cc(C#C[C@@]([O-])(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cn1	ZINC000084688422	562749157	/nfs/dbraw/zinc/74/91/57/562749157.db2.gz	PIRHVCWFGBWSLW-XMMPIXPASA-N	-1	3	505.562	4.556	1	30		KJEFHM
CCn1cc(C#C[C@]([O-])(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cn1	ZINC000084688423	562749185	/nfs/dbraw/zinc/74/91/85/562749185.db2.gz	PIRHVCWFGBWSLW-DEOSSOPVSA-N	-1	3	505.562	4.556	1	30		KJEFHM
CC(C)CN(c1ccc([C@@]([O-])(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	ZINC000084688469	562749250	/nfs/dbraw/zinc/74/92/50/562749250.db2.gz	WAORBOVWEZBARO-SANMLTNESA-N	-1	3	565.635	4.743	1	30		KJEFHM
CC(C)CN(c1ccc([C@]([O-])(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	ZINC000084688470	562749230	/nfs/dbraw/zinc/74/92/30/562749230.db2.gz	WAORBOVWEZBARO-AREMUKBSSA-N	-1	3	565.635	4.743	1	30		KJEFHM
CC(C)CN(c1ccc([C@@]([O-])(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1	ZINC000084688471	562749233	/nfs/dbraw/zinc/74/92/33/562749233.db2.gz	WYHNSMFWOKJJLK-MHZLTWQESA-N	-1	3	590.645	4.615	1	30		KJEFHM
CC(C)CN(c1ccc([C@]([O-])(C#Cc2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1	ZINC000084688472	562749248	/nfs/dbraw/zinc/74/92/48/562749248.db2.gz	WYHNSMFWOKJJLK-HHHXNRCGSA-N	-1	3	590.645	4.615	1	30		KJEFHM
CS(=O)(=O)c1ccc(C#C[C@@]([O-])(c2ccc(N(CC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1	ZINC000084690526	562749625	/nfs/dbraw/zinc/74/96/25/562749625.db2.gz	KWVKCBHTUNENFK-HSZRJFAPSA-N	-1	3	591.551	4.649	1	30		KJEFHM
CS(=O)(=O)c1ccc(C#C[C@]([O-])(c2ccc(N(CC(F)(F)F)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1	ZINC000084690527	562749676	/nfs/dbraw/zinc/74/96/76/562749676.db2.gz	KWVKCBHTUNENFK-QHCPKHFHSA-N	-1	3	591.551	4.649	1	30		KJEFHM
CS(=O)(=O)c1ccc(C#C[C@@]([O-])(c2ccc(N(CC3CCC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1	ZINC000084690992	562749780	/nfs/dbraw/zinc/74/97/80/562749780.db2.gz	AQIOHOLALGMEGV-HHHXNRCGSA-N	-1	3	577.646	4.887	1	30		KJEFHM
CS(=O)(=O)c1ccc(C#C[C@]([O-])(c2ccc(N(CC3CCC3)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1	ZINC000084690993	562749756	/nfs/dbraw/zinc/74/97/56/562749756.db2.gz	AQIOHOLALGMEGV-MHZLTWQESA-N	-1	3	577.646	4.887	1	30		KJEFHM
CC(C)CN(c1ccc([C@@]([O-])(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1	ZINC000084709661	562750348	/nfs/dbraw/zinc/75/03/48/562750348.db2.gz	MFQZKIZCIAGJJR-MHZLTWQESA-N	-1	3	590.645	4.615	1	30		KJEFHM
CC(C)CN(c1ccc([C@]([O-])(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1	ZINC000084709662	562750353	/nfs/dbraw/zinc/75/03/53/562750353.db2.gz	MFQZKIZCIAGJJR-HHHXNRCGSA-N	-1	3	590.645	4.615	1	30		KJEFHM
CC(C)CN(c1ccc([C@@]([O-])(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	ZINC000084710482	562750498	/nfs/dbraw/zinc/75/04/98/562750498.db2.gz	SVEVEXKUDJROGZ-SANMLTNESA-N	-1	3	565.635	4.743	1	30		KJEFHM
CC(C)CN(c1ccc([C@]([O-])(C#Cc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	ZINC000084710484	562750531	/nfs/dbraw/zinc/75/05/31/562750531.db2.gz	SVEVEXKUDJROGZ-AREMUKBSSA-N	-1	3	565.635	4.743	1	30		KJEFHM
C[C@@H](c1ccc(NC(=O)c2ccc(-c3ccccc3)s2)nc1)N1CCc2nc(C(=O)N[O-])sc2C1	ZINC000084757092	562752334	/nfs/dbraw/zinc/75/23/34/562752334.db2.gz	UXUZFHWWBOGYPU-HNNXBMFYSA-N	-1	3	505.625	4.757	1	30		KJEFHM
C[C@H](c1ccc(NC(=O)c2ccc(-c3ccccc3)s2)nc1)N1CCc2nc(C(=O)N[O-])sc2C1	ZINC000084757094	562752343	/nfs/dbraw/zinc/75/23/43/562752343.db2.gz	UXUZFHWWBOGYPU-OAHLLOKOSA-N	-1	3	505.625	4.757	1	30		KJEFHM
C/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@](O)(CCC)C2CCC(=O)CC2)OC1=O	ZINC000085571660	565146094	/nfs/dbraw/zinc/14/60/94/565146094.db2.gz	PYLYQOGBHHMKQQ-QXMDNYPWSA-N	-1	3	673.803	4.952	1	30	biogenic,in-vitro	KJEFHM
C/C=C1/C[C@@H](c2cc(CO)cc(NC[C@](C)(O)CCOC)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O	ZINC000085571674	291854699	/nfs/dbraw/zinc/85/46/99/291854699.db2.gz	DGNAFCINZFEEDC-CQEUIMPJSA-N	-1	3	703.829	4.578	1	30	biogenic,in-vitro	KJEFHM
C/C=C1/C[C@@H](c2cc(CO)cc(NCC)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@@](C)(O)C2CCC(=O)CC2)OC1=O	ZINC000085571704	565146456	/nfs/dbraw/zinc/14/64/56/565146456.db2.gz	JFLUZVGHORQCHG-IZWAGFJDSA-N	-1	3	615.723	4.811	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31	ZINC000085593966	565151020	/nfs/dbraw/zinc/15/10/20/565151020.db2.gz	OMGAPVVISXEQPD-BEZGBSDMSA-N	-1	3	636.705	4.961	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31	ZINC000085593966	565151016	/nfs/dbraw/zinc/15/10/16/565151016.db2.gz	OMGAPVVISXEQPD-BEZGBSDMSA-N	-1	3	636.705	4.961	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31	ZINC000085593968	565151066	/nfs/dbraw/zinc/15/10/66/565151066.db2.gz	OMGAPVVISXEQPD-AVWCJYRASA-N	-1	3	636.705	4.961	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@@H](CC2)[C@H]31	ZINC000085593968	565151060	/nfs/dbraw/zinc/15/10/60/565151060.db2.gz	OMGAPVVISXEQPD-AVWCJYRASA-N	-1	3	636.705	4.961	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1	ZINC000085593977	565150795	/nfs/dbraw/zinc/15/07/95/565150795.db2.gz	WHOXWASMEUAFND-NRNZIRKKSA-N	-1	3	612.683	4.939	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1	ZINC000085593977	565150789	/nfs/dbraw/zinc/15/07/89/565150789.db2.gz	WHOXWASMEUAFND-NRNZIRKKSA-N	-1	3	612.683	4.939	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1	ZINC000085593983	560064787	/nfs/dbraw/zinc/06/47/87/560064787.db2.gz	GYWABUVYAVXPET-JYVMGGIUSA-N	-1	3	598.656	4.549	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1	ZINC000085593983	560064783	/nfs/dbraw/zinc/06/47/83/560064783.db2.gz	GYWABUVYAVXPET-JYVMGGIUSA-N	-1	3	598.656	4.549	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C(C)C)c2)c1)C3	ZINC000085593990	565150608	/nfs/dbraw/zinc/15/06/08/565150608.db2.gz	DWHKJDQABROMOH-NCXXJVAISA-N	-1	3	614.699	4.967	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C(C)C)c2)c1)C3	ZINC000085593990	565150601	/nfs/dbraw/zinc/15/06/01/565150601.db2.gz	DWHKJDQABROMOH-NCXXJVAISA-N	-1	3	614.699	4.967	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C(C)C)c2)c1)C3	ZINC000085593992	565150820	/nfs/dbraw/zinc/15/08/20/565150820.db2.gz	DWHKJDQABROMOH-TVMHKENRSA-N	-1	3	614.699	4.967	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C(C)C)c2)c1)C3	ZINC000085593992	565150814	/nfs/dbraw/zinc/15/08/14/565150814.db2.gz	DWHKJDQABROMOH-TVMHKENRSA-N	-1	3	614.699	4.967	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2ccnc(N)c2)C2CCC(CC2)[C@@H]31	ZINC000085594042	560064841	/nfs/dbraw/zinc/06/48/41/560064841.db2.gz	XZKKLTRPWRAWCC-NDURXORESA-N	-1	3	546.620	4.541	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(O[C@@H]2CCc2ccnc(N)c2)C2CCC(CC2)[C@@H]31	ZINC000085594042	560064840	/nfs/dbraw/zinc/06/48/40/560064840.db2.gz	XZKKLTRPWRAWCC-NDURXORESA-N	-1	3	546.620	4.541	1	30	biogenic,in-vitro	KJEFHM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2ccnc(N)c2)C2CCC(CC2)[C@@H]31	ZINC000085594044	560064869	/nfs/dbraw/zinc/06/48/69/560064869.db2.gz	XZKKLTRPWRAWCC-WJLIRSKPSA-N	-1	3	546.620	4.541	1	30	biogenic,in-vitro	KJEFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2ccnc(N)c2)C2CCC(CC2)[C@@H]31	ZINC000085594044	560064868	/nfs/dbraw/zinc/06/48/68/560064868.db2.gz	XZKKLTRPWRAWCC-WJLIRSKPSA-N	-1	3	546.620	4.541	1	30	biogenic,in-vitro	KJEFHM
C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c3c2O[C@@]1(C)CCC#C[C@H](c1cccc(O)c1)[C@H]3c1ccnc(N)c1	ZINC000085595231	565152896	/nfs/dbraw/zinc/15/28/96/565152896.db2.gz	SGOPHOQFXLOPKB-BGXSRJFDSA-N	-1	3	622.674	4.958	1	30	biogenic,in-vitro	KJEFHM
C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c3c2O[C@@]1(C)CCC#C[C@H](c1cccc(O)c1)[C@H]3c1ccnc(N)c1	ZINC000085595231	565152891	/nfs/dbraw/zinc/15/28/91/565152891.db2.gz	SGOPHOQFXLOPKB-BGXSRJFDSA-N	-1	3	622.674	4.958	1	30	biogenic,in-vitro	KJEFHM
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](/C=N/N1CC(=O)[N-]C1=O)Cc1c[nH]c2ccccc12)OCc1ccccc1	ZINC000095542826	562756843	/nfs/dbraw/zinc/75/68/43/562756843.db2.gz	NDAJIHBDGZYXDA-DSDFBDCTSA-N	-1	3	791.869	4.961	1	30		KJEFHM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCc1cc3c(ccnc3O2)c(C(F)(F)F)c1)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000095547806	562758904	/nfs/dbraw/zinc/75/89/04/562758904.db2.gz	WNKYVOUPYQMLTD-NTFCQENTSA-N	-1	3	763.836	4.979	1	30		KJEFHM
CCCCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	ZINC000095550249	562760032	/nfs/dbraw/zinc/76/00/32/562760032.db2.gz	RVWNDWRDNKZSCF-XROSTGNSSA-N	-1	3	753.886	4.860	1	30		KJEFHM
CCCCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	ZINC000095550249	562760031	/nfs/dbraw/zinc/76/00/31/562760031.db2.gz	RVWNDWRDNKZSCF-XROSTGNSSA-N	-1	3	753.886	4.860	1	30		KJEFHM
[NH3+][C@H](Cc1ccc(C(=O)[O-])cc1)[C@H]([S-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	ZINC000095552006	562760563	/nfs/dbraw/zinc/76/05/63/562760563.db2.gz	AQGBYLGQCFWKTC-SPWOZAQASA-N	-1	3	714.888	4.991	1	30		KJEFHM
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2C(F)(F)F)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000095572348	562769402	/nfs/dbraw/zinc/76/94/02/562769402.db2.gz	BXQSQWPLOBYVIV-INIZCTEOSA-N	-1	3	648.605	4.771	1	30		KJEFHM
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2C(F)(F)F)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000095572349	562769373	/nfs/dbraw/zinc/76/93/73/562769373.db2.gz	BXQSQWPLOBYVIV-MRXNPFEDSA-N	-1	3	648.605	4.771	1	30		KJEFHM
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C(F)(F)F)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000095577503	562770977	/nfs/dbraw/zinc/77/09/77/562770977.db2.gz	FIFWXDNHGUQHRF-ZDUSSCGKSA-N	-1	3	570.531	4.810	1	30		KJEFHM
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C(F)(F)F)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000095577504	562771001	/nfs/dbraw/zinc/77/10/01/562771001.db2.gz	FIFWXDNHGUQHRF-CYBMUJFWSA-N	-1	3	570.531	4.810	1	30		KJEFHM
N#Cc1cc(S(=O)(=O)[N-]c2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1	ZINC000095585457	562773628	/nfs/dbraw/zinc/77/36/28/562773628.db2.gz	NMNSAIUQGVKRMP-UHFFFAOYSA-N	-1	3	553.069	4.733	1	30		KJEFHM
O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)N[O-])OCc1ccccc1	ZINC000096284909	562795382	/nfs/dbraw/zinc/79/53/82/562795382.db2.gz	HJLAUHYNMNIAAR-XMMPIXPASA-N	-1	3	685.391	4.650	1	30		KJEFHM
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCC(F)(F)F)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000096286100	562796050	/nfs/dbraw/zinc/79/60/50/562796050.db2.gz	DPOCRXNLWZCLJU-JTQLQIEISA-N	-1	3	533.491	4.685	1	30		KJEFHM
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCC(F)(F)F)c1ccc([N-]S(C)(=O)=O)c(F)c1	ZINC000096286101	562796044	/nfs/dbraw/zinc/79/60/44/562796044.db2.gz	DPOCRXNLWZCLJU-SNVBAGLBSA-N	-1	3	533.491	4.685	1	30		KJEFHM
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@]12C	ZINC000096286215	562796056	/nfs/dbraw/zinc/79/60/56/562796056.db2.gz	RYKKRNAQWJHRME-MYTOUXFFSA-N	-1	3	514.644	4.589	1	30		KJEFHM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCC(=O)N[O-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000096286389	562796096	/nfs/dbraw/zinc/79/60/96/562796096.db2.gz	REKPBEKUNFMZNT-WVGCQFFWSA-N	-1	3	620.655	4.671	1	30		KJEFHM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCC(=O)N[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000096286390	562796110	/nfs/dbraw/zinc/79/61/10/562796110.db2.gz	GLWAWVVEABXNPB-TYDXHICZSA-N	-1	3	620.655	4.671	1	30		KJEFHM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCC(=O)N[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000096286391	562796087	/nfs/dbraw/zinc/79/60/87/562796087.db2.gz	BBHRSVZELVEQMJ-TYDXHICZSA-N	-1	3	620.655	4.671	1	30		KJEFHM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCC(=O)N[O-])c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000096286399	562796134	/nfs/dbraw/zinc/79/61/34/562796134.db2.gz	QNGGTGHMURBNHO-FPMZXNSHSA-N	-1	3	647.681	4.620	1	30		KJEFHM
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCC(=O)N[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O	ZINC000096286402	562796160	/nfs/dbraw/zinc/79/61/60/562796160.db2.gz	OIAFJHJHFMRPHJ-FPMZXNSHSA-N	-1	3	647.681	4.620	1	30		KJEFHM
CC(C)(C)CCCC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C1=O	ZINC000096904025	562798067	/nfs/dbraw/zinc/79/80/67/562798067.db2.gz	HFJMBEHLZPPGTD-MHZLTWQESA-N	-1	3	559.710	4.987	1	30		KJEFHM
CC(C)(C)CCCC[C@@]1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O	ZINC000096904025	562798066	/nfs/dbraw/zinc/79/80/66/562798066.db2.gz	HFJMBEHLZPPGTD-MHZLTWQESA-N	-1	3	559.710	4.987	1	30		KJEFHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]([S-])[C@@H]([NH3+])Cc1ccc(C(=O)[O-])cc1)C(=O)NCc1ccccc1	ZINC000096905078	562798447	/nfs/dbraw/zinc/79/84/47/562798447.db2.gz	QGZMLCBQNFDMOQ-RWLDMDKJSA-N	-1	3	680.871	4.795	1	30		KJEFHM
N#Cc1c2ccc(OC(F)F)cc2n(C2CCC2)c1-c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cn1	ZINC000096907030	562798976	/nfs/dbraw/zinc/79/89/76/562798976.db2.gz	OLFOGELDKPWSHO-UHFFFAOYSA-N	-1	3	500.449	4.742	1	30		KJEFHM
CC(=O)Oc1ccc(CN2CCc3c(C#N)c([N-]C(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1OC(C)=O	ZINC000096913651	562800286	/nfs/dbraw/zinc/80/02/86/562800286.db2.gz	LNJKWVZYIACDDC-UHFFFAOYSA-N	-1	3	707.614	4.609	1	30		KJEFHM
COc1ccc(CN2CCc3c(C#N)c([N-]C(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1OC	ZINC000096913652	562800305	/nfs/dbraw/zinc/80/03/05/562800305.db2.gz	KDOKQZKIOHAYJF-UHFFFAOYSA-N	-1	3	651.594	4.775	1	30		KJEFHM
CCOC(=O)c1ccc(N2CCc3c(C#N)c([N-]C(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)sc3C2)cc1	ZINC000096913665	562800374	/nfs/dbraw/zinc/80/03/74/562800374.db2.gz	CVIAASIERLRJRP-UHFFFAOYSA-N	-1	3	649.578	4.939	1	30		KJEFHM
N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(c1ccc(C#N)cc1)C2	ZINC000096913666	562800372	/nfs/dbraw/zinc/80/03/72/562800372.db2.gz	LQPJXFPCSWAGGD-UHFFFAOYSA-N	-1	3	602.525	4.634	1	30		KJEFHM
N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(c1ccc([N+](=O)[O-])cc1)C2	ZINC000096913667	562800330	/nfs/dbraw/zinc/80/03/30/562800330.db2.gz	AEQQDCGHEICSLX-UHFFFAOYSA-N	-1	3	622.512	4.671	1	30		KJEFHM
N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc(F)cc1)C2	ZINC000096913671	562800359	/nfs/dbraw/zinc/80/03/59/562800359.db2.gz	AMOKXQLFRIAVBR-UHFFFAOYSA-N	-1	3	609.532	4.897	1	30		KJEFHM
N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc(C#N)cc1F)C2	ZINC000096913672	562800362	/nfs/dbraw/zinc/80/03/62/562800362.db2.gz	CEGPGXFKVIHELX-UHFFFAOYSA-N	-1	3	634.542	4.769	1	30		KJEFHM
N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc(C#N)cc1)C2	ZINC000096913674	562800355	/nfs/dbraw/zinc/80/03/55/562800355.db2.gz	IFAXDBNIELSTPI-UHFFFAOYSA-N	-1	3	616.552	4.630	1	30		KJEFHM
N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCSCC3)c(Cl)cc2Cl)sc2c1CCCC2	ZINC000096914376	562800734	/nfs/dbraw/zinc/80/07/34/562800734.db2.gz	PXTCTENXXSJGEN-UHFFFAOYSA-N	-1	3	516.497	4.795	1	30		KJEFHM
N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCSC3)c(Cl)cc2Cl)sc2c1CCCC2	ZINC000096914377	562800751	/nfs/dbraw/zinc/80/07/51/562800751.db2.gz	HGDWVVBFROERAK-UHFFFAOYSA-N	-1	3	502.470	4.753	1	30		KJEFHM
Cn1cc2c(n1)nc(NCCCNC(=S)Nc1ccc([C@@H]3c4ccc(O)cc4OC4=CC(=O)C=CC43)c(C(=O)[O-])c1)n1nc(-c3ccco3)nc21	ZINC000096914718	562800861	/nfs/dbraw/zinc/80/08/61/562800861.db2.gz	SAJUEXZOKWRIGI-ZTOMLWHTSA-N	-1	3	703.741	4.627	1	30		KJEFHM
Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCCCC(=O)N[O-])c1	ZINC000096916921	562801276	/nfs/dbraw/zinc/80/12/76/562801276.db2.gz	YWBMPWUMGKEWHA-UHFFFAOYSA-N	-1	3	546.035	4.823	1	30		KJEFHM
O=C(/C=C\c1ccccc1[O-])c1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1	ZINC000096931309	562803260	/nfs/dbraw/zinc/80/32/60/562803260.db2.gz	RSDLVAWVGJXCFS-RAXLEYEMSA-N	-1	3	502.508	4.977	1	30		KJEFHM
O=C([O-])[C@H](Cc1ccc(-n2c3ncccc3nc2[C@@H]2CCCCN2)cc1)NC1=C(Br)C(=O)C12CCCCC2	ZINC000100077505	562806717	/nfs/dbraw/zinc/80/67/17/562806717.db2.gz	MONYNIRDTFXWKB-UNMCSNQZSA-N	-1	3	578.511	4.960	1	30		KJEFHM
O=C([O-])[C@H](Cc1ccc(-n2c3ncccc3nc2[C@H]2CCCCN2)cc1)NC1=C(Br)C(=O)C12CCCCC2	ZINC000100077509	562806723	/nfs/dbraw/zinc/80/67/23/562806723.db2.gz	MONYNIRDTFXWKB-IRLDBZIGSA-N	-1	3	578.511	4.960	1	30		KJEFHM
O=C([O-])c1ccc(C(=O)/C(=C\N2CCN(Cc3ccccc3)C([N+](=O)[O-])C2)SCc2ccc(F)cc2)cc1	ZINC000101626193	562811447	/nfs/dbraw/zinc/81/14/47/562811447.db2.gz	KEDJTLTTZFVTMC-MMSVHKANSA-N	-1	3	535.597	4.902	1	30		KJEFHM
CC(C)CCC1(CCC(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3[N-]2)C1=O	ZINC000101705742	562811981	/nfs/dbraw/zinc/81/19/81/562811981.db2.gz	OCQWLZBAKSULMT-UHFFFAOYSA-N	-1	3	553.681	4.726	1	30		KJEFHM
CC(C)CCC1(CCC(C)C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C1=O	ZINC000101705742	562811980	/nfs/dbraw/zinc/81/19/80/562811980.db2.gz	OCQWLZBAKSULMT-UHFFFAOYSA-N	-1	3	553.681	4.726	1	30		KJEFHM
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(/C(C)=N/[O-])cc3)n2-c2ccccc2)cc1OC	ZINC000103231760	562818300	/nfs/dbraw/zinc/81/83/00/562818300.db2.gz	YHINFONOTQPRMK-OCSSWDANSA-N	-1	3	503.584	4.881	1	30		KJEFHM
COc1cc(-c2nnc(SCC(=O)Nc3ccc(/C(C)=N/[O-])cc3)n2-c2ccccc2)cc(OC)c1OC	ZINC000103231764	562818287	/nfs/dbraw/zinc/81/82/87/562818287.db2.gz	XJBIGYDXPXXENB-KBVAKVRCSA-N	-1	3	533.610	4.889	1	30		KJEFHM
C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc([O-])c(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F	ZINC000103270478	562822935	/nfs/dbraw/zinc/82/29/35/562822935.db2.gz	PHYKVISTMGTREM-NSHDSACASA-N	-1	3	530.475	4.836	1	30		KJEFHM
COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)CC1	ZINC000103278017	562823327	/nfs/dbraw/zinc/82/33/27/562823327.db2.gz	MWSYDGNFQSXUAU-UHFFFAOYSA-N	-1	3	504.679	4.626	1	30		KJEFHM
COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCC(C)(C)CC3)c2)CC1	ZINC000103278017	562823326	/nfs/dbraw/zinc/82/33/26/562823326.db2.gz	MWSYDGNFQSXUAU-UHFFFAOYSA-N	-1	3	504.679	4.626	1	30		KJEFHM
CC(=O)N1CCN(CC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)CC1	ZINC000103281314	562823551	/nfs/dbraw/zinc/82/35/51/562823551.db2.gz	DALZRKQIMZJIKH-UHFFFAOYSA-N	-1	3	502.663	4.569	1	30		KJEFHM
CC(=O)N1CCN(CC(C)(C)c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCC(C)(C)CC3)c2)CC1	ZINC000103281314	562823550	/nfs/dbraw/zinc/82/35/50/562823550.db2.gz	DALZRKQIMZJIKH-UHFFFAOYSA-N	-1	3	502.663	4.569	1	30		KJEFHM
C/C=C1/C[C@@H](c2cccc(CO)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@]2(O)CCC[C@@H]3CC(=O)CC[C@H]32)OC1=O	ZINC000103526876	560051119	/nfs/dbraw/zinc/05/11/19/560051119.db2.gz	UUUKEHOPTVZSLB-PLSYCDDGSA-N	-1	3	598.692	4.769	1	30	biogenic,in-vitro	KJEFHM
CC(C)Oc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2C1CCC1	ZINC000114157071	562827763	/nfs/dbraw/zinc/82/77/63/562827763.db2.gz	UOZIXCYMCBCMIZ-AWEZNQCLSA-N	-1	3	507.538	4.711	1	30		KJEFHM
C[C@H]([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3cc(OC(F)F)cnc3n2C2CCC2)nc1)C(F)(F)F	ZINC000114159177	562827769	/nfs/dbraw/zinc/82/77/69/562827769.db2.gz	GEWCLMNMKKYYOE-NSHDSACASA-N	-1	3	515.464	4.525	1	30		KJEFHM
C[C@H]([N-]S(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)(F)F)cnc3n2C2CCC2)nc1)C(F)(F)F	ZINC000114174073	562827771	/nfs/dbraw/zinc/82/77/71/562827771.db2.gz	SNKXAUJPUHFFKN-NSHDSACASA-N	-1	3	517.455	4.943	1	30		KJEFHM
CCCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)[N-][C@@H](C)C(F)(F)F)cn1)n2C1CCC1	ZINC000115739249	562829042	/nfs/dbraw/zinc/82/90/42/562829042.db2.gz	BTPWILBKXXCZDL-AWEZNQCLSA-N	-1	3	507.538	4.713	1	30		KJEFHM
Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N[O-])c[nH]4)c3)cc2)c1	ZINC000116236231	562829338	/nfs/dbraw/zinc/82/93/38/562829338.db2.gz	ALTMKUMFQMSEFD-UHFFFAOYSA-N	-1	3	546.559	4.976	1	30		KJEFHM
CO[C@@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)N[O-])cc1)c1ccc(C(=O)N(C)C)cc1	ZINC000118145793	562830196	/nfs/dbraw/zinc/83/01/96/562830196.db2.gz	OGLBTOPNTDYJOH-HKBQPEDESA-N	-1	3	531.653	4.512	1	30		KJEFHM
CO[C@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)N[O-])cc1)c1ccc(C(=O)N(C)C)cc1	ZINC000118145796	562830190	/nfs/dbraw/zinc/83/01/90/562830190.db2.gz	OGLBTOPNTDYJOH-WJOKGBTCSA-N	-1	3	531.653	4.512	1	30		KJEFHM
O=C(CCCCCCNC(=O)c1ccc(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1)N[O-]	ZINC000118354371	562830251	/nfs/dbraw/zinc/83/02/51/562830251.db2.gz	LWVOUTJHSOJRLB-UHFFFAOYSA-N	-1	3	518.507	4.713	1	30		KJEFHM
O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)N[O-]	ZINC000118362761	562830277	/nfs/dbraw/zinc/83/02/77/562830277.db2.gz	HVADYLZKKIMJME-UHFFFAOYSA-N	-1	3	518.507	4.713	1	30		KJEFHM
CC(C)C[C@H](C(=O)N[O-])N1CC[C@@](N)(c2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C1=O	ZINC000137895374	562831630	/nfs/dbraw/zinc/83/16/30/562831630.db2.gz	XHBNFRGDEDTXQL-QLWXXVCSSA-N	-1	3	538.648	4.787	1	30		KJEFHM
CC(C)C[C@H](C(=O)N[O-])N1CC[C@@](N)(c2ccc(OCc3cc(-c4ccc(F)cc4)nc4ccccc34)cc2)C1=O	ZINC000140051534	562832863	/nfs/dbraw/zinc/83/28/63/562832863.db2.gz	NJSAMWMIGHGVMS-QLWXXVCSSA-N	-1	3	556.638	4.926	1	30		KJEFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(-c5cccc(N6CCSCC6)n5)cc4)cc3)NC(=O)[N-]C1=O)C2	ZINC000143477952	562835084	/nfs/dbraw/zinc/83/50/84/562835084.db2.gz	RBQNSPKXDVILSH-PSXMRANNSA-N	-1	3	629.742	4.563	1	30		KJEFHM
CCc1cc([O-])c(F)cc1-c1ccc2c(c1)[nH]nc2-c1nc2c([nH]1)CCN(C(=O)c1ccc(C#N)nc1)CC2	ZINC000146137233	562838313	/nfs/dbraw/zinc/83/83/13/562838313.db2.gz	JKPKXOJVLVPVGR-UHFFFAOYSA-N	-1	3	521.556	4.535	1	30		KJEFHM
CCc1cc([O-])c(F)cc1-c1ccc2c(c1)[nH]nc2-c1nc2c([nH]1)CCN(C(=O)c1cc(C#N)ccn1)CC2	ZINC000146168534	562838315	/nfs/dbraw/zinc/83/83/15/562838315.db2.gz	QOQRQEXVIKWWJT-UHFFFAOYSA-N	-1	3	521.556	4.535	1	30		KJEFHM
C[C@H](O)CNc1cc(CO)cc([C@H]2C#C[C@H]3CC(=O)Oc4cc([O-])c(cc43)C[C@H]3OC(=O)C(=C4CCc5ccc(cc5C[C@H]4O)C[C@H]4C[C@H](CCC4=O)[C@]3(C)O)C2)c1	ZINC000150344555	291877456	/nfs/dbraw/zinc/87/74/56/291877456.db2.gz	ALGSGXHALXPQRD-SDWLLAPXSA-N	-1	3	789.922	4.854	1	30	biogenic,in-vitro	KJEFHM
C[C@H](O)CNc1cc(CO)cc([C@@H]2C#C[C@H]3CC(=O)Oc4cc([O-])c(cc43)C[C@H]3OC(=O)C(=C[C@H](O)Cc4cccc(c4)C[C@@H]4C[C@H](CCC4=O)[C@]3(C)O)C2)c1	ZINC000150344560	519101935	/nfs/dbraw/zinc/10/19/35/519101935.db2.gz	VAHVJWPZYLRRGB-DGWVZADOSA-N	-1	3	763.884	4.538	1	30	biogenic,in-vitro	KJEFHM
C/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@]2(O)CC[C@H]3C=C[C@@H]4CC(=O)C[C@H]3[C@@H]42)OC1=O	ZINC000150344594	565201085	/nfs/dbraw/zinc/20/10/85/565201085.db2.gz	FNBAUMSDAHCRKW-UFDRRUNDSA-N	-1	3	695.809	4.584	1	30	biogenic,in-vitro	KJEFHM
C/C=C1/C[C@@H](c2cc(CO)cc(NC[C@H](C)O)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@]2(O)CC[C@H]3CC[C@@H]4CC(=O)C[C@H]3[C@@H]42)OC1=O	ZINC000150344595	291854739	/nfs/dbraw/zinc/85/47/39/291854739.db2.gz	IBPBKLQRLHXNTN-UFDRRUNDSA-N	-1	3	697.825	4.808	1	30	biogenic,in-vitro	KJEFHM
C/C=C1/C[C@@H](c2cccc(CO)c2)C#C[C@H]2CC(=O)Oc3cc([O-])c(cc32)C[C@H]([C@]2(O)CC[C@@H]3C=C[C@H]4CC(=O)C[C@@H]3[C@H]42)OC1=O	ZINC000150344641	291854751	/nfs/dbraw/zinc/85/47/51/291854751.db2.gz	JFEPSOJPUVRAKC-ZUWJXWOCSA-N	-1	3	622.714	4.791	1	30	biogenic,in-vitro	KJEFHM
Cn1cc2c(n1)nc(NCCCNC(=S)Nc1ccc([C@@H]3c4ccc(O)cc4OC4=CC(=O)C=CC43)c(C(=O)[O-])c1)n1nc(-c3ccco3)nc21	ZINC000150546015	562844417	/nfs/dbraw/zinc/84/44/17/562844417.db2.gz	SAJUEXZOKWRIGI-MNNSJKJDSA-N	-1	3	703.741	4.627	1	30		KJEFHM
Cn1cc2c(n1)nc(NCCCNC(=S)Nc1ccc([C@H]3c4ccc(O)cc4OC4=CC(=O)C=CC43)c(C(=O)[O-])c1)n1nc(-c3ccco3)nc21	ZINC000150546019	562844423	/nfs/dbraw/zinc/84/44/23/562844423.db2.gz	SAJUEXZOKWRIGI-KPURRNSFSA-N	-1	3	703.741	4.627	1	30		KJEFHM
Cn1cc2c(n1)nc(NCCCNC(=S)Nc1ccc([C@H]3c4ccc(O)cc4OC4=CC(=O)C=CC43)c(C(=O)[O-])c1)n1nc(-c3ccco3)nc21	ZINC000150546022	562844415	/nfs/dbraw/zinc/84/44/15/562844415.db2.gz	SAJUEXZOKWRIGI-PZGXJGMVSA-N	-1	3	703.741	4.627	1	30		KJEFHM
O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=C([O-])OC(CO)C1=O	ZINC000150611338	562848420	/nfs/dbraw/zinc/84/84/20/562848420.db2.gz	DYIOAVKTELQTJB-SCSAIBSYSA-N	-1	3	620.208	4.659	1	30		KJEFHM
CCOC(=O)CN1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)CC1	ZINC000169249409	562851713	/nfs/dbraw/zinc/85/17/13/562851713.db2.gz	DLFJAVXYNBRXOG-UHFFFAOYSA-N	-1	3	532.689	4.543	1	30		KJEFHM
CCOC(=O)CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCC(C)(C)CC3)c2)CC1	ZINC000169249409	562851712	/nfs/dbraw/zinc/85/17/12/562851712.db2.gz	DLFJAVXYNBRXOG-UHFFFAOYSA-N	-1	3	532.689	4.543	1	30		KJEFHM
COCc1cc(COc2ccc([C@]3(NC(=O)OC(C)(C)C)CCN([C@H](CC(C)C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1	ZINC000169322877	562856899	/nfs/dbraw/zinc/85/68/99/562856899.db2.gz	JIFRYZAPLXYXTE-LHXZUMEBSA-N	-1	3	606.720	4.833	1	30		KJEFHM
C/C(=N\n1c(/N=C/c2cccc([O-])c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1	ZINC000169353772	562863568	/nfs/dbraw/zinc/86/35/68/562863568.db2.gz	DBYVLKBKHSAJIT-PXFBKDBBSA-N	-1	3	542.515	4.772	1	30		KJEFHM
C/C(=N\n1c(/N=C/c2ccc([O-])cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1	ZINC000169353773	562863550	/nfs/dbraw/zinc/86/35/50/562863550.db2.gz	DBPGPUDGYQXJRQ-PXFBKDBBSA-N	-1	3	542.515	4.772	1	30		KJEFHM
COc1ccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)N[O-])CCC4(C3)CCN(CCC(F)(F)F)CC4)cc2)cc1	ZINC000206846919	562876553	/nfs/dbraw/zinc/87/65/53/562876553.db2.gz	VUEMJXMTPAGVNJ-RUZDIDTESA-N	-1	3	556.603	4.724	1	30		KJEFHM
COc1ccc(Oc2ccc(S(=O)(=O)[C@@]3(C(=O)N[O-])CCC4(C3)CCN(CCC(F)(F)F)CC4)cc2)cc1	ZINC000206846966	562876506	/nfs/dbraw/zinc/87/65/06/562876506.db2.gz	VUEMJXMTPAGVNJ-VWLOTQADSA-N	-1	3	556.603	4.724	1	30		KJEFHM
CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1	ZINC000213418574	562877171	/nfs/dbraw/zinc/87/71/71/562877171.db2.gz	HMXIGWYKQCGDNX-LITSAYRRSA-N	-1	3	529.681	4.958	1	30		KJEFHM
CC(C)(C)[C@@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1	ZINC000213418636	562877167	/nfs/dbraw/zinc/87/71/67/562877167.db2.gz	HMXIGWYKQCGDNX-WNJJXGMVSA-N	-1	3	529.681	4.958	1	30		KJEFHM
CC(C)(C)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)NC(c1ccccc1)c1ccccc1	ZINC000213418702	562877231	/nfs/dbraw/zinc/87/72/31/562877231.db2.gz	HMXIGWYKQCGDNX-UHSQPCAPSA-N	-1	3	529.681	4.958	1	30		KJEFHM
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)cc2)n1	ZINC000221250291	562878901	/nfs/dbraw/zinc/87/89/01/562878901.db2.gz	GVEMBKFWSNJNKS-VFNWGFHPSA-N	-1	3	532.548	4.800	1	30		KJEFHM
O=C(CCCCCCC(=O)Nc1cc2c(ncnc2Nc2ccc(I)cc2F)s1)N[O-]	ZINC000299831404	562885594	/nfs/dbraw/zinc/88/55/94/562885594.db2.gz	YYYWGOIDHZOMLE-UHFFFAOYSA-N	-1	3	557.389	4.963	1	30		KJEFHM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@H]([C@H]3C)[C@H](C)[C@H](O)[C@@H]1C)[C@@H]2O	ZINC000299833130	562886121	/nfs/dbraw/zinc/88/61/21/562886121.db2.gz	HSJLUPRJMNEATA-CDCIPWGOSA-N	-1	3	695.806	4.709	1	30		KJEFHM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@H]([C@H]3C)[C@H](C)[C@H](O)[C@H]1C)[C@@H]2O	ZINC000299833133	562886113	/nfs/dbraw/zinc/88/61/13/562886113.db2.gz	HSJLUPRJMNEATA-REZLSEDCSA-N	-1	3	695.806	4.709	1	30		KJEFHM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@H]([C@@H]3C)[C@H](C)[C@H](O)[C@H]1C)[C@@H]2O	ZINC000299833136	562886108	/nfs/dbraw/zinc/88/61/08/562886108.db2.gz	HSJLUPRJMNEATA-RLYGLMKTSA-N	-1	3	695.806	4.709	1	30		KJEFHM
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@H]([C@@H]3C)[C@H](C)[C@H](O)[C@@H]1C)[C@@H]2O	ZINC000299833139	562886123	/nfs/dbraw/zinc/88/61/23/562886123.db2.gz	HSJLUPRJMNEATA-YFGUARIFSA-N	-1	3	695.806	4.709	1	30		KJEFHM
C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O)COC(=O)c1ccccc1	ZINC000299850106	562890571	/nfs/dbraw/zinc/89/05/71/562890571.db2.gz	AICGDFMIRHRSPB-MMEAOPOPSA-N	-1	3	500.547	4.592	1	30		KJEFHM
C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O)COC(=O)Cc1ccccc1	ZINC000299852165	562890851	/nfs/dbraw/zinc/89/08/51/562890851.db2.gz	OIZCJCKDTJMDFV-CVTCUNNCSA-N	-1	3	514.574	4.521	1	30		KJEFHM
C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O)COC(=O)c1cccs1	ZINC000299852582	562890920	/nfs/dbraw/zinc/89/09/20/562890920.db2.gz	UYIORICEDCDPFZ-WFSGSTODSA-N	-1	3	506.576	4.654	1	30		KJEFHM
CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@H](CCC(=O)N(C)[O-])c1ccc(F)c(F)c1	ZINC000299861302	562893322	/nfs/dbraw/zinc/89/33/22/562893322.db2.gz	IEROBSNFQMYJME-GOSISDBHSA-N	-1	3	541.437	4.898	1	30		KJEFHM
CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@@H](CCC(=O)N(C)[O-])c1ccc(F)c(F)c1	ZINC000299861303	562893325	/nfs/dbraw/zinc/89/33/25/562893325.db2.gz	IEROBSNFQMYJME-SFHVURJKSA-N	-1	3	541.437	4.898	1	30		KJEFHM
O=C(CCCCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)N[O-]	ZINC000299863515	562893849	/nfs/dbraw/zinc/89/38/49/562893849.db2.gz	PHSIYDUUMNRJIN-DAFODLJHSA-N	-1	3	501.587	4.620	1	30		KJEFHM
CCCCOC(=O)OCOP(=O)(OCOC(=O)OCCCC)[C@H](OCC(=O)N(C)[O-])c1ccc(F)c(F)c1	ZINC000299870669	562895515	/nfs/dbraw/zinc/89/55/15/562895515.db2.gz	WRBSYOFADXHRTK-FQEVSTJZSA-N	-1	3	571.463	4.876	1	30		KJEFHM
CCCCOC(=O)OCOP(=O)(OCOC(=O)OCCCC)[C@@H](OCC(=O)N(C)[O-])c1ccc(F)c(F)c1	ZINC000299870670	562895539	/nfs/dbraw/zinc/89/55/39/562895539.db2.gz	WRBSYOFADXHRTK-HXUWFJFHSA-N	-1	3	571.463	4.876	1	30		KJEFHM
CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@@H](CCC(=O)N[O-])c1ccc(F)c(F)c1	ZINC000299872020	562895841	/nfs/dbraw/zinc/89/58/41/562895841.db2.gz	ZRXMVQBZILGGKX-KRWDZBQOSA-N	-1	3	527.410	4.556	1	30		KJEFHM
CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@H](CCC(=O)N[O-])c1ccc(F)c(F)c1	ZINC000299872021	562895853	/nfs/dbraw/zinc/89/58/53/562895853.db2.gz	ZRXMVQBZILGGKX-QGZVFWFLSA-N	-1	3	527.410	4.556	1	30		KJEFHM
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1C#CC(C)(C)NC(=O)c1cnc2ccccc2c1	ZINC000473086658	562897081	/nfs/dbraw/zinc/89/70/81/562897081.db2.gz	BYUWYXKBXJUDHH-UHFFFAOYSA-N	-1	3	526.593	4.734	1	30		KJEFHM
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1C#CC(C)(C)NC(=O)c1ccc(C(F)(F)F)nc1	ZINC000473086966	562897126	/nfs/dbraw/zinc/89/71/26/562897126.db2.gz	DMSSJGUAIMGOKZ-UHFFFAOYSA-N	-1	3	544.530	4.600	1	30		KJEFHM
O=C(CCCCCCC(=O)NCc1cc(C(=O)Nc2ccccc2)c2cc(Br)ccc2n1)N[O-]	ZINC000473089369	562897439	/nfs/dbraw/zinc/89/74/39/562897439.db2.gz	LHYIYFBDMSUMKN-UHFFFAOYSA-N	-1	3	527.419	4.712	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4noc(CCCC(=O)N[O-])n4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12	ZINC000473120301	562899322	/nfs/dbraw/zinc/89/93/22/562899322.db2.gz	CLSJKVQAGSKSMV-HKBQPEDESA-N	-1	3	593.644	4.511	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4noc(CCCC(=O)N[O-])n4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12	ZINC000473120311	562899310	/nfs/dbraw/zinc/89/93/10/562899310.db2.gz	CLSJKVQAGSKSMV-WJOKGBTCSA-N	-1	3	593.644	4.511	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4noc(CCCCC(=O)N[O-])n4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12	ZINC000473125496	562899700	/nfs/dbraw/zinc/89/97/00/562899700.db2.gz	QCUDMKUXQZMWTF-JGCGQSQUSA-N	-1	3	607.671	4.901	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4noc(CCCCC(=O)N[O-])n4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12	ZINC000473125497	562899717	/nfs/dbraw/zinc/89/97/17/562899717.db2.gz	QCUDMKUXQZMWTF-YTTGMZPUSA-N	-1	3	607.671	4.901	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4nnc(CCCC(=O)N[O-])o4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12	ZINC000473127349	562899852	/nfs/dbraw/zinc/89/98/52/562899852.db2.gz	VXFCWQSCVQMPMU-HKBQPEDESA-N	-1	3	593.644	4.511	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4nnc(CCCC(=O)N[O-])o4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12	ZINC000473127351	562899862	/nfs/dbraw/zinc/89/98/62/562899862.db2.gz	VXFCWQSCVQMPMU-WJOKGBTCSA-N	-1	3	593.644	4.511	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4nnc(CCCCC(=O)N[O-])o4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12	ZINC000473128178	562899935	/nfs/dbraw/zinc/89/99/35/562899935.db2.gz	YYARBGNAYGPNNS-JGCGQSQUSA-N	-1	3	607.671	4.901	1	30		KJEFHM
CN1c2ccc(NCc3ccc(-c4nnc(CCCCC(=O)N[O-])o4)cc3)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12	ZINC000473128181	562899912	/nfs/dbraw/zinc/89/99/12/562899912.db2.gz	YYARBGNAYGPNNS-YTTGMZPUSA-N	-1	3	607.671	4.901	1	30		KJEFHM
NC(=S)N/N=C(\c1cccc(Br)c1)c1cc([O-])cc(C(=O)c2cccc(Br)c2)c1	ZINC000473159856	562902766	/nfs/dbraw/zinc/90/27/66/562902766.db2.gz	XVWOLAMJFHVMPN-NCELDCMTSA-N	-1	3	533.245	4.734	1	30		KJEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)N[O-])C(C)(C)C	ZINC000653830192	562914524	/nfs/dbraw/zinc/91/45/24/562914524.db2.gz	DULNZCIUQFFMOE-ATIYNZHBSA-N	-1	3	509.691	4.762	1	30		KJEFHM
CNC(=O)[C@@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)N[O-])C(C)(C)C	ZINC000653830193	562914544	/nfs/dbraw/zinc/91/45/44/562914544.db2.gz	DULNZCIUQFFMOE-BKMJKUGQSA-N	-1	3	509.691	4.762	1	30		KJEFHM
CNC(=O)[C@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)N[O-])C(C)(C)C	ZINC000653830194	562914542	/nfs/dbraw/zinc/91/45/42/562914542.db2.gz	DULNZCIUQFFMOE-GJZUVCINSA-N	-1	3	509.691	4.762	1	30		KJEFHM
CNC(=O)[C@H](NC(=O)[C@@H](CCCc1ccc(-c2ccccc2)c(C(C)(C)C)c1)CC(=O)N[O-])C(C)(C)C	ZINC000653830195	562914558	/nfs/dbraw/zinc/91/45/58/562914558.db2.gz	DULNZCIUQFFMOE-NVQXNPDNSA-N	-1	3	509.691	4.762	1	30		KJEFHM
CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1c([O-])c(OC)c(Br)c2C/C(C)=N/O	ZINC000012943655	561711287	/nfs/dbraw/zinc/71/12/87/561711287.db2.gz	ZDSMTFUXXUYCSA-BRJLIKDPSA-N	-1	3	505.365	4.994	3	30		KJEFHM