smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23[C@@H]4CN5CCC[C@@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53	ZINC000032296464	560089313	/nfs/dbraw/zinc/08/93/13/560089313.db2.gz	SADNZWUIRNBYPP-COBYOQRRSA-N	0	1	470.522	2.287	1	0	biogenic,in-vitro	JEAFMN
N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1	ZINC000013488031	562968103	/nfs/dbraw/zinc/96/81/03/562968103.db2.gz	PNWAKRHNXBWAAE-DJKXOVBDSA-N	0	1	464.397	2.499	1	0		JEAFMN
CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	ZINC000013609887	562979194	/nfs/dbraw/zinc/97/91/94/562979194.db2.gz	SOUOYGLAJHYXES-XLWJZTARSA-N	0	1	497.173	2.251	1	0		JEAFMN
CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C	ZINC000013657394	562981999	/nfs/dbraw/zinc/98/19/99/562981999.db2.gz	HVXLLUGTNMWNDH-INIZCTEOSA-N	0	1	472.542	2.164	3	0		JEAFMN
C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000015953077	563012707	/nfs/dbraw/zinc/01/27/07/563012707.db2.gz	ZXJLEJXGLNEYOY-AWEZNQCLSA-N	0	1	467.567	2.295	3	0		JEAFMN
CCC(=O)N1CCc2cc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)ccc21	ZINC000020181994	563015807	/nfs/dbraw/zinc/01/58/07/563015807.db2.gz	OBXYIIQFDDTTQE-UHFFFAOYSA-N	0	1	470.639	2.472	3	0		JEAFMN
O=C1[N-]C(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1	ZINC000027863785	563052349	/nfs/dbraw/zinc/05/23/49/563052349.db2.gz	FTNVZLUVDQBQQM-RBBKRZOGSA-N	0	1	471.579	2.285	1	0		JEAFMN
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCCc4cnc[nH]4)ccc3OC(C)(C)[C@H]2O)cc1	ZINC000028706611	563075603	/nfs/dbraw/zinc/07/56/03/563075603.db2.gz	BCMDZHVBGMSNLW-PKTZIBPZSA-N	0	1	498.605	2.496	1	0		JEAFMN
Cc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1	ZINC000029487011	563105575	/nfs/dbraw/zinc/10/55/75/563105575.db2.gz	IZYNHTZHTZUNKK-OFNKIYASSA-N	0	1	477.652	2.297	1	0		JEAFMN
CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCO)nn1	ZINC000036386757	563128933	/nfs/dbraw/zinc/12/89/33/563128933.db2.gz	CQOVGFHIWHWYTC-QFIPXVFZSA-N	0	1	496.722	2.166	3	0		JEAFMN
COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1	ZINC000038269483	563133647	/nfs/dbraw/zinc/13/36/47/563133647.db2.gz	HDUOQGPJPLEPTI-KDOFPFPSSA-N	0	1	451.483	2.081	1	0		JEAFMN
CCOC(=O)[C@@]12CN(C)C[C@@](C(=O)OCC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1	ZINC000039036815	563136086	/nfs/dbraw/zinc/13/60/86/563136086.db2.gz	XLQGXWQTHOZMGW-STPMEKMUSA-N	0	1	496.560	2.439	1	0		JEAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(OCCCN4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2	ZINC000040900086	563154633	/nfs/dbraw/zinc/15/46/33/563154633.db2.gz	UQSHHWKIQCOPBU-KWCQZWHOSA-N	0	1	482.581	2.044	1	0		JEAFMN
Cc1cc(CN2CCN(c3c4nc(N5CCN(Cn6cccn6)CC5)[nH]c4ncc3Cl)CC2)no1	ZINC000049055237	563200569	/nfs/dbraw/zinc/20/05/69/563200569.db2.gz	GROSWGMOLRNWTL-UHFFFAOYSA-N	0	1	497.007	2.206	1	0		JEAFMN
COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C	ZINC000058590718	563208074	/nfs/dbraw/zinc/20/80/74/563208074.db2.gz	JGNGTGUUSAINFD-GWCFXTLKSA-N	0	1	456.833	2.060	1	0		JEAFMN
O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c(N2C=CS(=O)(=O)CC2)c(F)c1	ZINC000003986749	562931621	/nfs/dbraw/zinc/93/16/21/562931621.db2.gz	XWRYATIDECDFNQ-JTQLQIEISA-N	0	1	453.439	2.178	1	0		JEAFMN
NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])CC1	ZINC000013473939	562966539	/nfs/dbraw/zinc/96/65/39/562966539.db2.gz	GTVCIMQDPDVJKE-TZIWHRDSSA-N	0	1	465.639	2.145	1	0		JEAFMN
Cc1c[nH]c(=O)n(CC2(CN3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)c1=O	ZINC000013490006	562969068	/nfs/dbraw/zinc/96/90/68/562969068.db2.gz	ALXPTLNJYZORDB-UHFFFAOYSA-N	0	1	452.477	2.389	1	0		JEAFMN
Nc1nc(N2CCN3C[C@@H](COc4ccccc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585813	562976321	/nfs/dbraw/zinc/97/63/21/562976321.db2.gz	RARVYCNOHVCVKJ-HOTGVXAUSA-N	0	1	464.505	2.480	1	0		JEAFMN
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)[O-])[NH+](C)C	ZINC000013765471	562990568	/nfs/dbraw/zinc/99/05/68/562990568.db2.gz	BLDGRRAWEZASPT-RTFZILSDSA-N	0	1	467.566	2.025	1	0		JEAFMN
Cc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H](N)C(=O)N2CC[C@H](F)C2)n1	ZINC000014948503	563006834	/nfs/dbraw/zinc/00/68/34/563006834.db2.gz	CEWVNHNPAHLVTK-WBAXXEDZSA-N	0	1	450.536	2.230	1	0		JEAFMN
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C(N)=O)cc2)ccc1O	ZINC000026835377	563036560	/nfs/dbraw/zinc/03/65/60/563036560.db2.gz	DERQWQNNZHXXOL-OFNKIYASSA-N	0	1	469.563	2.470	1	0		JEAFMN
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NCc2ccccc2)cc1	ZINC000027104165	563040147	/nfs/dbraw/zinc/04/01/47/563040147.db2.gz	NZCSKROREKVISV-ZEQRLZLVSA-N	0	1	499.589	2.453	1	0		JEAFMN
O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000028524280	563067150	/nfs/dbraw/zinc/06/71/50/563067150.db2.gz	FCPKJXJAISQPKX-QFIPXVFZSA-N	0	1	462.550	2.312	1	0		JEAFMN
C[C@@H](n1cnc2cc(N3CCN(C)CC3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000029553581	563106516	/nfs/dbraw/zinc/10/65/16/563106516.db2.gz	OTOHVSWFGWNCTQ-CRICUBBOSA-N	0	1	495.534	2.167	1	0		JEAFMN
CN1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1	ZINC000034637349	563114260	/nfs/dbraw/zinc/11/42/60/563114260.db2.gz	LTMYRVLONHDRNC-HSZRJFAPSA-N	0	1	464.545	2.311	1	0		JEAFMN
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O)[NH+](C)C	ZINC000040392945	563138114	/nfs/dbraw/zinc/13/81/14/563138114.db2.gz	XTEHMRJXZGIECL-UPVQGACJSA-N	0	1	492.576	2.117	1	0		JEAFMN
CSc1ccc(Cn2c3nc4c(c(=O)n(C)c(=O)n4C)n3c(=O)c(CC=C(C)C)c2O)cc1	ZINC000040465384	563144110	/nfs/dbraw/zinc/14/41/10/563144110.db2.gz	BVPASSRPEOFGMD-UHFFFAOYSA-N	0	1	467.551	2.031	1	0		JEAFMN
Nc1ccccc1OCCCN1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000045288606	563184477	/nfs/dbraw/zinc/18/44/77/563184477.db2.gz	ZINMPVSRZAIPSM-DEOSSOPVSA-N	0	1	472.540	2.113	1	0		JEAFMN
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2cc(=O)c3c(O)c(-c4ccc5c(c4)OCO5)coc-3c2)OC1(C)C	ZINC000045338406	563190814	/nfs/dbraw/zinc/19/08/14/563190814.db2.gz	DQYVNBGRTSTPCP-WBADGQHESA-N	0	1	472.446	2.145	1	0		JEAFMN
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)occ(-c2ccc4c(c2)OCO4)c3=O)OC1(C)C	ZINC000045338406	563190815	/nfs/dbraw/zinc/19/08/15/563190815.db2.gz	DQYVNBGRTSTPCP-WBADGQHESA-N	0	1	472.446	2.145	1	0		JEAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(OC)cc1)N(C)[C@H]2c1ccc(OC)cc1	ZINC000058538624	563207071	/nfs/dbraw/zinc/20/70/71/563207071.db2.gz	CWTUNBLSCVUUKE-RGXZNCPUSA-N	0	1	496.560	2.265	1	0		JEAFMN
NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)C1Cc2ccccc2C1	ZINC000013586989	562976935	/nfs/dbraw/zinc/97/69/35/562976935.db2.gz	QFKAYSJWYQEVCJ-CLJLJLNGSA-N	0	1	495.583	2.218	1	0		JEAFMN
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(CC(N)=O)cc2)ccc1O	ZINC000026831581	563036254	/nfs/dbraw/zinc/03/62/54/563036254.db2.gz	BPCMUCQPFCDFRH-QPPBQGQZSA-N	0	1	483.590	2.399	1	0		JEAFMN
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC(C)(C)C)cc1	ZINC000027104419	563040165	/nfs/dbraw/zinc/04/01/65/563040165.db2.gz	UYASRSHBXASYNZ-PMACEKPBSA-N	0	1	465.572	2.051	1	0		JEAFMN
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)OC)n1	ZINC000028460770	563064527	/nfs/dbraw/zinc/06/45/27/563064527.db2.gz	QOJNGBCPSAHYNI-FQEVSTJZSA-N	0	1	466.494	2.368	1	0		JEAFMN
Cc1cc(COc2ccc([C@]3(N4CC[NH2+]CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1	ZINC000028472157	563065510	/nfs/dbraw/zinc/06/55/10/563065510.db2.gz	VIJGBSAWWJKQHY-UHFFFAOYSA-N	0	1	459.506	2.429	1	0		JEAFMN
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc[nH]1	ZINC000029546439	563105992	/nfs/dbraw/zinc/10/59/92/563105992.db2.gz	XLPHNZIXCGYIJI-MLCQCVOFSA-N	0	1	473.618	2.302	1	0		JEAFMN
COCCOc1cccc2c1CN(CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2	ZINC000040401177	563139475	/nfs/dbraw/zinc/13/94/75/563139475.db2.gz	KAMBRAXVIADTNI-UHFFFAOYSA-N	0	1	474.525	2.400	1	0		JEAFMN
COc1ccccc1N1CCN(CCCNC(=O)[C@@H]2CCC(=O)N2C(=O)c2ccccc2)CC1	ZINC000040918529	563156320	/nfs/dbraw/zinc/15/63/20/563156320.db2.gz	BMDCMZGTPYLHAZ-QFIPXVFZSA-N	0	1	464.566	2.155	1	0	in-vitro	JEAFMN
CCOC(=O)c1sc([N-]c2nc(N3CCC([NH+](C)C)CC3)cc(N3CCN(C)CC3)n2)nc1C	ZINC000040949453	563159238	/nfs/dbraw/zinc/15/92/38/563159238.db2.gz	HYBVREGIQZCBBE-UHFFFAOYSA-N	0	1	488.662	2.444	1	0		JEAFMN
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1	ZINC000040976396	563162181	/nfs/dbraw/zinc/16/21/81/563162181.db2.gz	YVXMJXGRTMHZBR-FIXSFTCYSA-N	0	1	496.652	2.255	1	0		JEAFMN
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1	ZINC000043103885	563167198	/nfs/dbraw/zinc/16/71/98/563167198.db2.gz	ILFPDJANERMNPA-UHFFFAOYSA-N	0	1	472.596	2.430	1	0		JEAFMN
Cc1ccc(-n2cncn2)c(CNC(=O)CN2C=CN=C(NCC(F)(F)c3ccccn3)C2)c1	ZINC000058468688	563206518	/nfs/dbraw/zinc/20/65/18/563206518.db2.gz	DBOFDHWOVYKUFV-UHFFFAOYSA-N	0	1	466.496	2.154	1	0		JEAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2	ZINC000058538616	563207102	/nfs/dbraw/zinc/20/71/02/563207102.db2.gz	UQSHHWKIQCOPBU-UDGKJSKZSA-N	0	1	482.581	2.044	1	0		JEAFMN
Nc1nc(N2CCN3C[C@@H](COc4ccc(F)cc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585819	562976476	/nfs/dbraw/zinc/97/64/76/562976476.db2.gz	UZFQVIZUJKVOTM-RDJZCZTQSA-N	0	1	464.505	2.480	1	0		JEAFMN
COCCNC(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746912	562988204	/nfs/dbraw/zinc/98/82/04/562988204.db2.gz	YTEXYPQGEXYVTK-OFAXGOBFSA-N	0	1	456.495	2.028	1	0		JEAFMN
CCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1	ZINC000013861504	563002469	/nfs/dbraw/zinc/00/24/69/563002469.db2.gz	INSRCPBAHAPKAR-QHCPKHFHSA-N	0	1	470.614	2.379	1	0		JEAFMN
C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCC(F)(F)C1	ZINC000014948484	563006848	/nfs/dbraw/zinc/00/68/48/563006848.db2.gz	IOGINJTZTHWKHC-ZANVPECISA-N	0	1	463.894	2.060	1	0		JEAFMN
O=C([O-])C[C@H](NC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)c1cc(F)cc(F)c1	ZINC000026154435	563022515	/nfs/dbraw/zinc/02/25/15/563022515.db2.gz	ZOCWVUBLRQIQFD-INIZCTEOSA-N	0	1	464.494	2.370	1	0		JEAFMN
C[NH+](C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3Br)[n-]c2=O)s1	ZINC000026576272	563030614	/nfs/dbraw/zinc/03/06/14/563030614.db2.gz	WWVGFAAOBKVGDQ-LSQIQBGYSA-N	0	1	478.437	2.199	1	0		JEAFMN
CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC	ZINC000027709675	563049729	/nfs/dbraw/zinc/04/97/29/563049729.db2.gz	GBLLLPBOUIEBSM-IBGZPJMESA-N	0	1	494.552	2.329	1	0		JEAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]12)c1ccc(Cl)c(Cl)c1	ZINC000028255963	563059243	/nfs/dbraw/zinc/05/92/43/563059243.db2.gz	RAGWYECTLDCARL-UTUOFQBUSA-N	0	1	452.216	2.384	1	0		JEAFMN
COCc1nc2c(c(OC)cc(-c3nc4nc(N5CCN(C)CC5)ccc4[nH]3)c2OC)n1C	ZINC000034172832	563112322	/nfs/dbraw/zinc/11/23/22/563112322.db2.gz	YMXYFXPXRJPITD-UHFFFAOYSA-N	0	1	451.531	2.427	1	0		JEAFMN
O=S(=O)(NCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2	ZINC000036380428	563127615	/nfs/dbraw/zinc/12/76/15/563127615.db2.gz	YRYMOQJJPIZJFQ-UHFFFAOYSA-N	0	1	476.523	2.163	3	0		JEAFMN
CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1	ZINC000038226507	563133380	/nfs/dbraw/zinc/13/33/80/563133380.db2.gz	RFQLQHFUQMZUSO-RTWAWAEBSA-N	0	1	451.614	2.451	1	0		JEAFMN
CC(C)[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12	ZINC000043206261	563168750	/nfs/dbraw/zinc/16/87/50/563168750.db2.gz	OWFHUAMJYRCLKW-BIGMCNFVSA-N	0	1	496.652	2.178	1	0		JEAFMN
C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(N3CCN(C)CC3)cn2)C[C@H](C)[NH2+]1	ZINC000005742211	562934706	/nfs/dbraw/zinc/93/47/06/562934706.db2.gz	YBKKWAYASIEQIJ-CALCHBBNSA-N	0	1	494.571	2.161	1	0		JEAFMN
Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)cc1	ZINC000013703806	562984598	/nfs/dbraw/zinc/98/45/98/562984598.db2.gz	FZFGXPJTXCSIRW-UHFFFAOYSA-N	0	1	480.656	2.247	1	0		JEAFMN
COc1cc(-c2nc3nc(N4CCN(C)CC4)ccc3[nH]2)c(OC)c2nc(COC(C)=O)n(C)c21	ZINC000018180426	563014564	/nfs/dbraw/zinc/01/45/64/563014564.db2.gz	BKDOSMQFNDTFQK-UHFFFAOYSA-N	0	1	479.541	2.344	1	0		JEAFMN
C[C@](N)(CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1	ZINC000026264212	563024805	/nfs/dbraw/zinc/02/48/05/563024805.db2.gz	IALYIOCJBMWEKT-SQHAQQRYSA-N	0	1	474.605	2.412	1	0		JEAFMN
CNC(=O)CCCC[C@@H](Cc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1	ZINC000026829797	563036126	/nfs/dbraw/zinc/03/61/26/563036126.db2.gz	AEQVWHWUJWAWAQ-UGKGYDQZSA-N	0	1	463.600	2.304	1	0		JEAFMN
O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1cnc[nH]1)c1ccccc1	ZINC000028021429	563055337	/nfs/dbraw/zinc/05/53/37/563055337.db2.gz	ZWPCBCQTKDBMEX-WXFUMESZSA-N	0	1	471.561	2.195	1	0		JEAFMN
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)n1	ZINC000028460773	563064498	/nfs/dbraw/zinc/06/44/98/563064498.db2.gz	QOJNGBCPSAHYNI-HXUWFJFHSA-N	0	1	466.494	2.368	1	0		JEAFMN
NC(=[NH2+])c1ccc2nc(-c3cc(CC(=O)[O-])cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1	ZINC000034804685	563116525	/nfs/dbraw/zinc/11/65/25/563116525.db2.gz	NDYQPLTWPUWITG-UHFFFAOYSA-N	0	1	474.477	2.388	1	0		JEAFMN
CSCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1	ZINC000036386736	563128928	/nfs/dbraw/zinc/12/89/28/563128928.db2.gz	OEHZSTWMDCVJBQ-QFIPXVFZSA-N	0	1	496.722	2.166	3	0		JEAFMN
Cn1c(=O)cc(N2CC[NH+](CCN3c4ccccc4Sc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O	ZINC000043080742	563167123	/nfs/dbraw/zinc/16/71/23/563167123.db2.gz	OYGQVRYZRZJCQY-UHFFFAOYSA-N	0	1	493.589	2.207	1	0		JEAFMN
Nc1cccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	ZINC000045285933	563183904	/nfs/dbraw/zinc/18/39/04/563183904.db2.gz	RPFMWPCKOQZLEG-DEOSSOPVSA-N	0	1	472.540	2.113	1	0		JEAFMN
COc1ccc(OC[C@@H]2CC[C@H]3CN(c4nc5nc(-c6ccco6)nn5c(N)n4)CCN3C2)cc1	ZINC000013585811	562976377	/nfs/dbraw/zinc/97/63/77/562976377.db2.gz	DHWRYELCNPJLRF-SJORKVTESA-N	0	1	476.541	2.350	1	0		JEAFMN
Nc1nc(N2CCN3C[C@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585817	562976431	/nfs/dbraw/zinc/97/64/31/562976431.db2.gz	FARQWWRBQXFTDH-WBVHZDCISA-N	0	1	464.505	2.480	1	0		JEAFMN
CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(C[NH+](CCO)CCO)cc1	ZINC000014974825	563010196	/nfs/dbraw/zinc/01/01/96/563010196.db2.gz	BKMVVZCNLNNZIC-UHFFFAOYSA-N	0	1	474.945	2.345	1	0		JEAFMN
CC[C@H](C(=O)NCCN1CCN(C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C	ZINC000020416986	563016123	/nfs/dbraw/zinc/01/61/23/563016123.db2.gz	TUEUIIQDTDWKIT-JOCHJYFZSA-N	0	1	450.587	2.119	3	0		JEAFMN
CCOC(=O)[C@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377886	563026349	/nfs/dbraw/zinc/02/63/49/563026349.db2.gz	MTPDZKDGGLEBCC-PBHICJAKSA-N	0	1	456.948	2.127	1	0		JEAFMN
CCOC(=O)C[C@@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC	ZINC000027709670	563049736	/nfs/dbraw/zinc/04/97/36/563049736.db2.gz	GBLLLPBOUIEBSM-LJQANCHMSA-N	0	1	494.552	2.329	1	0		JEAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(OC)c1)N(C)[C@@H]2c1cccc(OC)c1	ZINC000028107065	563056317	/nfs/dbraw/zinc/05/63/17/563056317.db2.gz	BMNZJVKVPUWYSH-VLHNATBGSA-N	0	1	496.560	2.265	1	0		JEAFMN
COc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)ccc1O	ZINC000029125603	563094784	/nfs/dbraw/zinc/09/47/84/563094784.db2.gz	NDAHDVZAYCIMND-OAHLLOKOSA-N	0	1	466.460	2.122	1	0		JEAFMN
Nc1ncc2c(n1)CC[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2	ZINC000013488034	562968133	/nfs/dbraw/zinc/96/81/33/562968133.db2.gz	KVDQASRECVBUAF-VFHOHQAYSA-N	0	1	498.631	2.430	1	0		JEAFMN
Nc1nc(N2CCN3C[C@H](COc4ncnc5ccccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585854	562976440	/nfs/dbraw/zinc/97/64/40/562976440.db2.gz	BGXZPFVUHPXAOX-SJORKVTESA-N	0	1	498.551	2.284	1	0		JEAFMN
CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1	ZINC000015924588	563011759	/nfs/dbraw/zinc/01/17/59/563011759.db2.gz	XTAQOPQLTSEANH-KRWDZBQOSA-N	0	1	472.542	2.369	3	0		JEAFMN
CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000015935513	563012020	/nfs/dbraw/zinc/01/20/20/563012020.db2.gz	IJPAQFKJXODMEB-UHFFFAOYSA-N	0	1	487.557	2.436	3	0		JEAFMN
CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1	ZINC000015937110	563012342	/nfs/dbraw/zinc/01/23/42/563012342.db2.gz	RKJJGBLQROYCLA-UHFFFAOYSA-N	0	1	485.541	2.012	3	0		JEAFMN
[NH3+]CCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O	ZINC000027561144	563046790	/nfs/dbraw/zinc/04/67/90/563046790.db2.gz	XVONNVSNDXGQLX-QFIPXVFZSA-N	0	1	491.525	2.168	1	0		JEAFMN
[NH3+]CCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-]	ZINC000027561144	563046791	/nfs/dbraw/zinc/04/67/91/563046791.db2.gz	XVONNVSNDXGQLX-QFIPXVFZSA-N	0	1	491.525	2.168	1	0		JEAFMN
CS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(F)cc1	ZINC000029481170	563105339	/nfs/dbraw/zinc/10/53/39/563105339.db2.gz	XWDFHIIYRONRQL-KNQAVFIVSA-N	0	1	481.615	2.127	1	0		JEAFMN
COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)C3CCCCC3)C2=O)CC1	ZINC000036187830	563123924	/nfs/dbraw/zinc/12/39/24/563123924.db2.gz	QWILWYRTJFBACP-OAQYLSRUSA-N	0	1	470.614	2.421	1	0		JEAFMN
O=S(=O)(N[C@@H]1CCC[C@@H](NS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2	ZINC000038141974	563131334	/nfs/dbraw/zinc/13/13/34/563131334.db2.gz	NHTQBDSTSJORPU-ZIAGYGMSSA-N	0	1	488.534	2.304	1	0		JEAFMN
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C)C1=O	ZINC000040864881	563150898	/nfs/dbraw/zinc/15/08/98/563150898.db2.gz	GQPNXZXCXCXNAT-MUEKUWCCSA-N	0	1	490.579	2.265	1	0		JEAFMN
O=C(CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccccc1	ZINC000045392127	563195156	/nfs/dbraw/zinc/19/51/56/563195156.db2.gz	ZUIPVLXXTAELFX-KRWDZBQOSA-N	0	1	494.943	2.169	1	0		JEAFMN
COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C	ZINC000058582622	563207829	/nfs/dbraw/zinc/20/78/29/563207829.db2.gz	KOHCQAPYNIBKLI-JSGCOSHPSA-N	0	1	452.870	2.229	1	0		JEAFMN
Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)[O-])[NH+](C)C	ZINC000013765473	562990576	/nfs/dbraw/zinc/99/05/76/562990576.db2.gz	BLDGRRAWEZASPT-PDIWNELESA-N	0	1	467.566	2.025	1	0		JEAFMN
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C	ZINC000015937369	563012295	/nfs/dbraw/zinc/01/22/95/563012295.db2.gz	QVZNZBQIMTYJOG-KRWDZBQOSA-N	0	1	472.542	2.369	3	0		JEAFMN
COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(Cc1c[nH]c3ccccc13)CC2	ZINC000019865583	563015408	/nfs/dbraw/zinc/01/54/08/563015408.db2.gz	NEESDHUHAWNYDO-UHFFFAOYSA-N	0	1	462.510	2.018	1	0		JEAFMN
COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(Cc1ccc(C)cc1C)CC2	ZINC000023128920	563019995	/nfs/dbraw/zinc/01/99/95/563019995.db2.gz	MZWGQHLGALNRRD-UHFFFAOYSA-N	0	1	465.554	2.496	1	0		JEAFMN
O=C([O-])C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)c1cc(F)cc(F)c1	ZINC000026154425	563022546	/nfs/dbraw/zinc/02/25/46/563022546.db2.gz	ZOCWVUBLRQIQFD-MRXNPFEDSA-N	0	1	464.494	2.370	1	0		JEAFMN
Cc1ccc(CS(=O)(=O)Nc2ccc(C)n(CC(=O)NC[C@@H]3CCc4[nH]ncc4C3)c2=O)cc1	ZINC000026966920	563038184	/nfs/dbraw/zinc/03/81/84/563038184.db2.gz	XJTIPZQFFJWLJO-LJQANCHMSA-N	0	1	483.594	2.051	1	0		JEAFMN
CC(C)(C)c1nc(N2CCN(CCCCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1	ZINC000028566430	563069662	/nfs/dbraw/zinc/06/96/62/563069662.db2.gz	HNVPKMQKKJUCMS-UHFFFAOYSA-N	0	1	454.497	2.245	1	0		JEAFMN
COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1	ZINC000034607949	563114063	/nfs/dbraw/zinc/11/40/63/563114063.db2.gz	NDXWAAKFUDDIDP-PBHICJAKSA-N	0	1	480.550	2.354	1	0		JEAFMN
O=S(=O)(N[C@@H]1CCC[C@H](NS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2	ZINC000038141975	563131331	/nfs/dbraw/zinc/13/13/31/563131331.db2.gz	NHTQBDSTSJORPU-KGLIPLIRSA-N	0	1	488.534	2.304	1	0		JEAFMN
O=c1cc(OCC[NH2+]CCN2CCOCC2)cc2oc(-c3ccc4c(c3)OCCO4)cc([O-])c1-2	ZINC000040423966	563142652	/nfs/dbraw/zinc/14/26/52/563142652.db2.gz	ZCOONTWDCNBIFT-UHFFFAOYSA-N	0	1	468.506	2.237	1	0		JEAFMN
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O	ZINC000040430905	563143698	/nfs/dbraw/zinc/14/36/98/563143698.db2.gz	DDYLEAUSYRMSGP-FIXSFTCYSA-N	0	1	496.652	2.255	1	0		JEAFMN
O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)NNc2ccccc2)C1=O	ZINC000040847030	563149342	/nfs/dbraw/zinc/14/93/42/563149342.db2.gz	XDYMXIMIMWYUML-INIZCTEOSA-N	0	1	454.533	2.393	1	0		JEAFMN
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2C(=O)c3ccccc3C2=O)CC1	ZINC000043060272	563165665	/nfs/dbraw/zinc/16/56/65/563165665.db2.gz	VJZZWPVPCJZGHG-UHFFFAOYSA-N	0	1	456.930	2.421	1	0		JEAFMN
CC(C)[C@H](N)C(=O)OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	ZINC000049016191	563197336	/nfs/dbraw/zinc/19/73/36/563197336.db2.gz	SOUOYGLAJHYXES-KHMAMNHCSA-N	0	1	497.173	2.251	1	0		JEAFMN
CN1C(=O)NC(=O)[C@@]12Cc1cc3nc(Cn4c5ccccc5n(-c5ccccn5)c4=O)[nH]c3cc1C2	ZINC000049066525	563200685	/nfs/dbraw/zinc/20/06/85/563200685.db2.gz	DMNRKPIFKROOMT-UHFFFAOYSA-N	0	1	479.500	2.131	1	0		JEAFMN
Cc1cn(C[C@@H](CC(=O)[O-])NC(=O)OCc2ccccc2)c(=O)nc1NCCCc1[nH]cc[nH+]1	ZINC000013486985	562967552	/nfs/dbraw/zinc/96/75/52/562967552.db2.gz	FHDYMEIDWKIBAW-GOSISDBHSA-N	0	1	468.514	2.089	1	0		JEAFMN
N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2n[nH]cc2C1	ZINC000013488032	562968073	/nfs/dbraw/zinc/96/80/73/562968073.db2.gz	PNWAKRHNXBWAAE-QMIHWGKISA-N	0	1	464.397	2.499	1	0		JEAFMN
CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000013657379	562982036	/nfs/dbraw/zinc/98/20/36/562982036.db2.gz	BHEFHSCQSORRQM-KBPBESRZSA-N	0	1	452.552	2.356	3	0		JEAFMN
CCOC(=O)[C@@]12CN(C)C[C@@](C(=O)OCC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1	ZINC000028105791	563056240	/nfs/dbraw/zinc/05/62/40/563056240.db2.gz	XLQGXWQTHOZMGW-VLHNATBGSA-N	0	1	496.560	2.439	1	0		JEAFMN
Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O	ZINC000029565794	563107384	/nfs/dbraw/zinc/10/73/84/563107384.db2.gz	UBOJTHHXCQIJRC-UHFFFAOYSA-N	0	1	450.522	2.090	1	0		JEAFMN
O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)NNc2ccccc2)C1=O	ZINC000040847032	563149337	/nfs/dbraw/zinc/14/93/37/563149337.db2.gz	XDYMXIMIMWYUML-MRXNPFEDSA-N	0	1	454.533	2.393	1	0		JEAFMN
O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1cnc[nH]1)c1ccccc1	ZINC000058537998	563206993	/nfs/dbraw/zinc/20/69/93/563206993.db2.gz	ZWPCBCQTKDBMEX-SGNDLWITSA-N	0	1	471.561	2.195	1	0		JEAFMN
N=C1NC(=[NH2+])N[C@H](c2ccc(Cl)cc2)N1c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000001707216	562923273	/nfs/dbraw/zinc/92/32/73/562923273.db2.gz	XHNFAKQGACPDTB-INIZCTEOSA-N	0	1	456.919	2.079	1	0		JEAFMN
C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(N3CCN(C)CC3)cn2)C[C@H](C)[NH2+]1	ZINC000005742214	562934713	/nfs/dbraw/zinc/93/47/13/562934713.db2.gz	YBKKWAYASIEQIJ-IRXDYDNUSA-N	0	1	494.571	2.161	1	0		JEAFMN
C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1	ZINC000015953057	563012768	/nfs/dbraw/zinc/01/27/68/563012768.db2.gz	JUYCUCIIDVKTRO-INIZCTEOSA-N	0	1	499.568	2.401	3	0		JEAFMN
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cncn1	ZINC000026821880	563035707	/nfs/dbraw/zinc/03/57/07/563035707.db2.gz	GNZXFSYYCDEGJN-LEWJYISDSA-N	0	1	466.973	2.488	1	0		JEAFMN
CC(C)c1cccc2c1C(=O)N(COc1cccc(S(=O)(=O)N(C)CCN(C)C)c1)S2(=O)=O	ZINC000026966956	563038209	/nfs/dbraw/zinc/03/82/09/563038209.db2.gz	VFRMBGFMMBMVRI-UHFFFAOYSA-N	0	1	495.623	2.173	1	0		JEAFMN
Cn1c(=O)ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O	ZINC000028566724	563069806	/nfs/dbraw/zinc/06/98/06/563069806.db2.gz	XBGYRVVRFHZLSR-UHFFFAOYSA-N	0	1	468.524	2.256	1	0		JEAFMN
O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CCN(CCCc2ccccc2)CC1	ZINC000028705214	563075431	/nfs/dbraw/zinc/07/54/31/563075431.db2.gz	UVYJDXYASYNOKN-UHFFFAOYSA-N	0	1	452.580	2.290	1	0		JEAFMN
COC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c1	ZINC000029040939	563091493	/nfs/dbraw/zinc/09/14/93/563091493.db2.gz	WWLSTXMASOHINF-UHFFFAOYSA-N	0	1	477.525	2.158	1	0		JEAFMN
Cc1c(C)c(C(N)=[NH2+])sc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-]	ZINC000036107691	563122319	/nfs/dbraw/zinc/12/23/19/563122319.db2.gz	SDBIUXZKYYTVNU-MSOLQXFVSA-N	0	1	489.642	2.045	1	0		JEAFMN
CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)CC1	ZINC000036388134	563129443	/nfs/dbraw/zinc/12/94/43/563129443.db2.gz	YSNOXBYMXPGVFB-UHFFFAOYSA-N	0	1	468.558	2.065	3	0		JEAFMN
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c(CC=C1CCCCC1)c(O)n3Cc1ccccc1	ZINC000039125316	563136261	/nfs/dbraw/zinc/13/62/61/563136261.db2.gz	DHCDKIQCYYHVOP-UHFFFAOYSA-N	0	1	461.522	2.234	1	0		JEAFMN
NCC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O	ZINC000040632266	563147147	/nfs/dbraw/zinc/14/71/47/563147147.db2.gz	HLQUMQYHNXNKGR-JOCHJYFZSA-N	0	1	467.533	2.457	1	0		JEAFMN
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O	ZINC000040976126	563162058	/nfs/dbraw/zinc/16/20/58/563162058.db2.gz	JMKIURAPINPYAD-VABKMULXSA-N	0	1	496.652	2.303	1	0		JEAFMN
Cc1cc(CN2CCN(c3c4[nH]c(N5CCN(C)CC5)nc4ncc3Br)CC2)no1	ZINC000049054440	563200496	/nfs/dbraw/zinc/20/04/96/563200496.db2.gz	FZTUPODAEPTYNG-UHFFFAOYSA-N	0	1	475.395	2.042	1	0		JEAFMN
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(=O)N(C)C)cn4)cc[nH]c3=O)nc21	ZINC000049070830	563201253	/nfs/dbraw/zinc/20/12/53/563201253.db2.gz	OWGZIGCUDXOZOS-UHFFFAOYSA-N	0	1	490.568	2.074	1	0		JEAFMN
CN1CCN(c2ccc(Nc3ncc4c(n3)n(-c3ccccc3)cc(C(N)=O)c4=O)cc2)CC1	ZINC000053026093	563204966	/nfs/dbraw/zinc/20/49/66/563204966.db2.gz	RJKWGSGVGBDVKE-UHFFFAOYSA-N	0	1	455.522	2.375	1	0		JEAFMN
CCOC(=O)CN1c2ccccc2[C@]2(N[C@@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000012413352	520780774	/nfs/dbraw/zinc/78/07/74/520780774.db2.gz	GAAPDSWHBIEVAT-SKDCKSNHSA-N	0	1	467.909	2.243	2	0		JEAFMN
CCOC(=O)CN1c2ccccc2[C@@]2(N[C@@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000012413350	520781137	/nfs/dbraw/zinc/78/11/37/520781137.db2.gz	GAAPDSWHBIEVAT-LNZSQMCZSA-N	0	1	467.909	2.243	2	0		JEAFMN
CN(CCNC(=O)c1[nH]nc2c1Cc1ccccc1-2)CCNC(=O)c1[nH]nc2c1Cc1ccccc1-2	ZINC000005800855	562934821	/nfs/dbraw/zinc/93/48/21/562934821.db2.gz	VZXHQTVBIVBYAV-UHFFFAOYSA-N	0	1	481.560	2.367	1	0		JEAFMN
CC(C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	ZINC000013609890	562979275	/nfs/dbraw/zinc/97/92/75/562979275.db2.gz	SOUOYGLAJHYXES-KJWHEZOQSA-N	0	1	497.173	2.251	1	0		JEAFMN
CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1	ZINC000013650017	562981103	/nfs/dbraw/zinc/98/11/03/562981103.db2.gz	UIJFQQDKGMKZOB-AWNIVKPZSA-N	0	1	491.635	2.139	1	0		JEAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(C(F)(F)F)O2	ZINC000014966326	563009180	/nfs/dbraw/zinc/00/91/80/563009180.db2.gz	XHILZVTVIKVPKW-LJQANCHMSA-N	0	1	452.437	2.053	1	0		JEAFMN
CC[C@@H](C(=O)NCCN1CCN(C)CC1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C	ZINC000020416984	563016128	/nfs/dbraw/zinc/01/61/28/563016128.db2.gz	TUEUIIQDTDWKIT-QFIPXVFZSA-N	0	1	450.587	2.119	3	0		JEAFMN
CCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	ZINC000023935813	563020363	/nfs/dbraw/zinc/02/03/63/563020363.db2.gz	IKOOKZYRBNVISH-UHFFFAOYSA-N	0	1	480.550	2.197	3	0		JEAFMN
CCOC(=O)[C@H](C[C@@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377891	563026396	/nfs/dbraw/zinc/02/63/96/563026396.db2.gz	MTPDZKDGGLEBCC-RHSMWYFYSA-N	0	1	456.948	2.127	1	0		JEAFMN
C[NH+](C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(Br)cc3)[n-]c2=O)s1	ZINC000026576838	563030711	/nfs/dbraw/zinc/03/07/11/563030711.db2.gz	FZOQUHWZXQBDCH-LSQIQBGYSA-N	0	1	478.437	2.199	1	0		JEAFMN
CNC(=O)CCCC[C@H](Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1	ZINC000026829792	563036201	/nfs/dbraw/zinc/03/62/01/563036201.db2.gz	AEQVWHWUJWAWAQ-DENIHFKCSA-N	0	1	463.600	2.304	1	0		JEAFMN
COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)c3ccccc3)C2=O)CC1	ZINC000038157708	563132929	/nfs/dbraw/zinc/13/29/29/563132929.db2.gz	APBHMBAGFHTKLE-NRFANRHFSA-N	0	1	464.566	2.155	1	0		JEAFMN
NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1n[nH]c(-c2ccccc2)n1	ZINC000040956514	563160969	/nfs/dbraw/zinc/16/09/69/563160969.db2.gz	KSFFSTIZKRNJJP-SFHVURJKSA-N	0	1	458.544	2.403	1	0		JEAFMN
NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)n[nH]1	ZINC000040956514	563160970	/nfs/dbraw/zinc/16/09/70/563160970.db2.gz	KSFFSTIZKRNJJP-SFHVURJKSA-N	0	1	458.544	2.403	1	0		JEAFMN
Nc1ccccc1OCCCN1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000045288603	563184459	/nfs/dbraw/zinc/18/44/59/563184459.db2.gz	ZINMPVSRZAIPSM-XMMPIXPASA-N	0	1	472.540	2.113	1	0		JEAFMN
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCCC[NH+]3CCOCC3)cc2)nc1	ZINC000045496880	563195931	/nfs/dbraw/zinc/19/59/31/563195931.db2.gz	BCGKDNVEBFBTOU-UHFFFAOYSA-N	0	1	493.607	2.446	1	0		JEAFMN
CN1CCN(CCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1	ZINC000058584088	563208004	/nfs/dbraw/zinc/20/80/04/563208004.db2.gz	TUDAVQOKSCNDJO-UHFFFAOYSA-N	0	1	475.593	2.216	1	0		JEAFMN
NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])CC1	ZINC000013473938	562966560	/nfs/dbraw/zinc/96/65/60/562966560.db2.gz	GTVCIMQDPDVJKE-PZJWPPBQSA-N	0	1	465.639	2.145	1	0		JEAFMN
Nc1ncc2c(n1)CC[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)c(Cl)c1)C2	ZINC000013488036	562968078	/nfs/dbraw/zinc/96/80/78/562968078.db2.gz	GAPMKPJLXUBNFU-QMIHWGKISA-N	0	1	491.423	2.148	1	0		JEAFMN
Nc1nc(N2CCN3C[C@@H](COc4cccc(F)c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585815	562976456	/nfs/dbraw/zinc/97/64/56/562976456.db2.gz	FARQWWRBQXFTDH-RDJZCZTQSA-N	0	1	464.505	2.480	1	0		JEAFMN
O=C(OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O)[C@@H]1CCCN1	ZINC000013609896	562979282	/nfs/dbraw/zinc/97/92/82/562979282.db2.gz	JAMOJPAGZNMVBP-JZLHEVAFSA-N	0	1	495.157	2.020	1	0		JEAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(OC)cc1)N(C)[C@@H]2c1ccc(OC)cc1	ZINC000013813891	562996199	/nfs/dbraw/zinc/99/61/99/562996199.db2.gz	CWTUNBLSCVUUKE-STPMEKMUSA-N	0	1	496.560	2.265	1	0		JEAFMN
CCSc1nnc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H]([NH3+])c4ccccc4)[C@H]3CC2)s1	ZINC000026376822	563026274	/nfs/dbraw/zinc/02/62/74/563026274.db2.gz	LLUUSNYVAWKHLL-BNOWGMLFSA-N	0	1	491.620	2.228	1	0		JEAFMN
CNC(=O)CCCC[C@H](Cc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1	ZINC000026829800	563036204	/nfs/dbraw/zinc/03/62/04/563036204.db2.gz	AEQVWHWUJWAWAQ-KNQAVFIVSA-N	0	1	463.600	2.304	1	0		JEAFMN
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)N2CCCCC2)cc1	ZINC000027105818	563040384	/nfs/dbraw/zinc/04/03/84/563040384.db2.gz	XKHRGELQAUGNAB-VXKWHMMOSA-N	0	1	477.583	2.149	1	0		JEAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]12)c1cccc(C(F)(F)F)c1	ZINC000028255316	563059115	/nfs/dbraw/zinc/05/91/15/563059115.db2.gz	YFFMDDKUMDUYHH-UTUOFQBUSA-N	0	1	451.323	2.096	1	0		JEAFMN
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1	ZINC000028652694	563074075	/nfs/dbraw/zinc/07/40/75/563074075.db2.gz	BCBOERRUIROKSV-UHFFFAOYSA-N	0	1	474.993	2.088	1	0		JEAFMN
Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2C(=O)NCC(F)(F)F)nc1C(C)(C)C	ZINC000029047531	563092616	/nfs/dbraw/zinc/09/26/16/563092616.db2.gz	ROWZYDNMRQHGQR-UHFFFAOYSA-N	0	1	458.412	2.145	1	0		JEAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(OC)c1)N(C)[C@H]2c1cccc(OC)c1	ZINC000034210920	563112598	/nfs/dbraw/zinc/11/25/98/563112598.db2.gz	BMNZJVKVPUWYSH-RGXZNCPUSA-N	0	1	496.560	2.265	1	0		JEAFMN
COCCOc1ccc2c(c1)CN(CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2	ZINC000034272065	563112795	/nfs/dbraw/zinc/11/27/95/563112795.db2.gz	UNAZPKBCNPDTAE-UHFFFAOYSA-N	0	1	474.525	2.400	1	0		JEAFMN
CC(C)[C@@H](N)C(=O)OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	ZINC000049016363	563197285	/nfs/dbraw/zinc/19/72/85/563197285.db2.gz	SOUOYGLAJHYXES-RYPNDVFKSA-N	0	1	497.173	2.251	1	0		JEAFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)C	ZINC000013802644	562994669	/nfs/dbraw/zinc/99/46/69/562994669.db2.gz	CMMDLQPRTVGRCP-NWVWQQAFSA-N	0	1	494.636	2.252	1	0		JEAFMN
CCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC[C@@H]3C2=O)CC1	ZINC000013861503	563002476	/nfs/dbraw/zinc/00/24/76/563002476.db2.gz	INSRCPBAHAPKAR-HSZRJFAPSA-N	0	1	470.614	2.379	1	0		JEAFMN
NC(=[NH2+])c1ccc([O-])c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1	ZINC000026285836	563025500	/nfs/dbraw/zinc/02/55/00/563025500.db2.gz	SKMHREAGHLYUFM-DUXPYHPUSA-N	0	1	450.520	2.434	1	0		JEAFMN
NC(=[NH2+])c1ccc([O-])c(/C=C/CNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1	ZINC000026287597	563025571	/nfs/dbraw/zinc/02/55/71/563025571.db2.gz	OWCFGTJTGQWVEG-ONEGZZNKSA-N	0	1	450.520	2.434	1	0		JEAFMN
CCOC(=O)[C@@H](C[C@@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377888	563026354	/nfs/dbraw/zinc/02/63/54/563026354.db2.gz	MTPDZKDGGLEBCC-WMLDXEAASA-N	0	1	456.948	2.127	1	0		JEAFMN
CCOC(=O)[C@@H](C[C@H]1C(=O)C2CCN1CC2)C(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377884	563026372	/nfs/dbraw/zinc/02/63/72/563026372.db2.gz	MTPDZKDGGLEBCC-YOEHRIQHSA-N	0	1	456.948	2.127	1	0		JEAFMN
CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@@H]1c1cccnc1Cl	ZINC000027640370	563048027	/nfs/dbraw/zinc/04/80/27/563048027.db2.gz	BWUHEIGRJBPZKR-NXSRCCIVSA-N	0	1	491.936	2.355	1	0		JEAFMN
CCn1nnn(CCN2CCC(COC(=O)C(C)C)(N(C(=O)C(C)C)c3ccccc3)CC2)c1=O	ZINC000028099212	563055998	/nfs/dbraw/zinc/05/59/98/563055998.db2.gz	IKQDWEDLDBIZTP-UHFFFAOYSA-N	0	1	486.617	2.183	1	0		JEAFMN
NC(=[NH2+])c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])c1Cl	ZINC000036107705	563122336	/nfs/dbraw/zinc/12/23/36/563122336.db2.gz	ZCHYJQAXQJEEPQ-CVEARBPZSA-N	0	1	496.033	2.082	1	0		JEAFMN
O=S(=O)(N[C@H]1CCC[C@@H](NS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2	ZINC000036380423	563127630	/nfs/dbraw/zinc/12/76/30/563127630.db2.gz	NHTQBDSTSJORPU-UONOGXRCSA-N	0	1	488.534	2.304	1	0		JEAFMN
O=S(=O)(N[C@H]1CCC[C@H](NS(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2	ZINC000038141973	563131260	/nfs/dbraw/zinc/13/12/60/563131260.db2.gz	NHTQBDSTSJORPU-KBPBESRZSA-N	0	1	488.534	2.304	1	0		JEAFMN
Nc1cccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1	ZINC000040404804	563139974	/nfs/dbraw/zinc/13/99/74/563139974.db2.gz	GKKAMHNLOPZZDL-FQEVSTJZSA-N	0	1	451.506	2.347	1	0		JEAFMN
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O)[NH+](C)C	ZINC000040877908	563152547	/nfs/dbraw/zinc/15/25/47/563152547.db2.gz	XTEHMRJXZGIECL-VWNXMTODSA-N	0	1	492.576	2.117	1	0		JEAFMN
N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1	ZINC000058541284	563207154	/nfs/dbraw/zinc/20/71/54/563207154.db2.gz	JKXJJLHYGBYWBT-URXFXBBRSA-N	0	1	469.545	2.408	1	0		JEAFMN
Nc1ncc2c(n1)CC[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2	ZINC000013488033	562968070	/nfs/dbraw/zinc/96/80/70/562968070.db2.gz	KVDQASRECVBUAF-YZXAJQSBSA-N	0	1	498.631	2.430	1	0		JEAFMN
NC(=[NH2+])c1ccc([O-])c(/C=C/CNC(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1	ZINC000026290862	563025721	/nfs/dbraw/zinc/02/57/21/563025721.db2.gz	XAEUEMYHIFFMBB-OWOJBTEDSA-N	0	1	450.520	2.434	1	0		JEAFMN
CNC(=O)CCCC[C@@H](Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1	ZINC000026829787	563036174	/nfs/dbraw/zinc/03/61/74/563036174.db2.gz	AEQVWHWUJWAWAQ-SIKLNZKXSA-N	0	1	463.600	2.304	1	0		JEAFMN
COc1cc2[nH+]c(N3CCC(Nc4nc(N)c(C(=O)[O-])nc4Cl)CC3)nc(N)c2cc1OC	ZINC000027525003	563045486	/nfs/dbraw/zinc/04/54/86/563045486.db2.gz	ZBAGOAZPSQZEPL-UHFFFAOYSA-N	0	1	474.909	2.034	1	0		JEAFMN
O=C1[N-]C(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1	ZINC000027863776	563052302	/nfs/dbraw/zinc/05/23/02/563052302.db2.gz	FTNVZLUVDQBQQM-UNMCSNQZSA-N	0	1	471.579	2.285	1	0		JEAFMN
O=C(N[C@H](Cc1ccccc1)CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1cnc[nH]1)c1ccccc1	ZINC000028021419	563055361	/nfs/dbraw/zinc/05/53/61/563055361.db2.gz	ZWPCBCQTKDBMEX-SMIHKQSGSA-N	0	1	471.561	2.195	1	0		JEAFMN
O=C(NCCc1cnc[nH]1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1	ZINC000028655525	563074287	/nfs/dbraw/zinc/07/42/87/563074287.db2.gz	XWOFEKRKUIFGQQ-UHFFFAOYSA-N	0	1	473.459	2.153	1	0		JEAFMN
Nc1nc2c(ncn2CCN2CCN(c3ccc(Cl)cn3)CC2)c2nc(-c3ccco3)nn21	ZINC000028877557	563084539	/nfs/dbraw/zinc/08/45/39/563084539.db2.gz	AJXQVNAXZUVYGP-UHFFFAOYSA-N	0	1	464.921	2.187	1	0		JEAFMN
Cc1cccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)c1	ZINC000029479860	563105190	/nfs/dbraw/zinc/10/51/90/563105190.db2.gz	XNDMZZULWCAMEC-OFNKIYASSA-N	0	1	477.652	2.297	1	0		JEAFMN
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2CN1C(=O)OC(C)(C)C	ZINC000040918670	563156371	/nfs/dbraw/zinc/15/63/71/563156371.db2.gz	SPNABLDNJCDZFU-ICSRJNTNSA-N	0	1	467.526	2.453	1	0		JEAFMN
Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21	ZINC000043071721	563166332	/nfs/dbraw/zinc/16/63/32/563166332.db2.gz	UQOPLFRRDTXROR-UHFFFAOYSA-N	0	1	470.533	2.213	1	0		JEAFMN
O=S(=O)([N-]c1ccc2c(c1)CC[N@@H+](Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1	ZINC000049089234	563201796	/nfs/dbraw/zinc/20/17/96/563201796.db2.gz	ZRAVHLYAOHIXOD-UHFFFAOYSA-N	0	1	468.583	2.043	1	0		JEAFMN
O=S(=O)([N-]c1ccc2c(c1)CC[N@H+](Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1	ZINC000049089234	563201797	/nfs/dbraw/zinc/20/17/97/563201797.db2.gz	ZRAVHLYAOHIXOD-UHFFFAOYSA-N	0	1	468.583	2.043	1	0		JEAFMN
CC(=O)OC1=C2C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](O)/C=C3\C[C@](C)(C1=O)[C@@H](OC(C)=O)C[C@@H]3O)C2(C)C	ZINC000070454128	560048526	/nfs/dbraw/zinc/04/85/26/560048526.db2.gz	JJNZROKUXHWIPI-MKSBNKCPSA-N	0	1	492.565	2.175	1	0	biogenic,in-vitro	JEAFMN
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1	ZINC000001351275	562919934	/nfs/dbraw/zinc/91/99/34/562919934.db2.gz	WKAQWXJHDBABNO-GFCCVEGCSA-N	0	1	454.526	2.496	3	0		JEAFMN
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1	ZINC000001351279	562919990	/nfs/dbraw/zinc/91/99/90/562919990.db2.gz	WKAQWXJHDBABNO-LBPRGKRZSA-N	0	1	454.526	2.496	3	0		JEAFMN
COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)CC1	ZINC000012029740	562958775	/nfs/dbraw/zinc/95/87/75/562958775.db2.gz	SYRGMXCJAGSADR-UHFFFAOYSA-N	0	1	476.537	2.082	1	0		JEAFMN
Nc1ncc2c(n1)CC[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)c(Cl)c1)C2	ZINC000013488035	562968128	/nfs/dbraw/zinc/96/81/28/562968128.db2.gz	GAPMKPJLXUBNFU-DJKXOVBDSA-N	0	1	491.423	2.148	1	0		JEAFMN
COc1ccc(OC[C@H]2CC[C@H]3CN(c4nc5nc(-c6ccco6)nn5c(N)n4)CCN3C2)cc1	ZINC000013585809	562976383	/nfs/dbraw/zinc/97/63/83/562976383.db2.gz	DHWRYELCNPJLRF-IRXDYDNUSA-N	0	1	476.541	2.350	1	0		JEAFMN
Nc1nc(N2CCN3C[C@@H](COc4ncnc5ccccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585852	562976482	/nfs/dbraw/zinc/97/64/82/562976482.db2.gz	BGXZPFVUHPXAOX-IRXDYDNUSA-N	0	1	498.551	2.284	1	0		JEAFMN
CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1	ZINC000014948506	563006925	/nfs/dbraw/zinc/00/69/25/563006925.db2.gz	FSNIVKZQDIWUIY-NUTKFTJISA-N	0	1	454.499	2.061	1	0		JEAFMN
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cc3nc[nH]c3cc2c(=O)[nH]1	ZINC000021290010	563016676	/nfs/dbraw/zinc/01/66/76/563016676.db2.gz	OJQQFXIVAUZCJB-UHFFFAOYSA-N	0	1	482.566	2.191	1	0		JEAFMN
C[C@@](N)(CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1	ZINC000026264197	563024769	/nfs/dbraw/zinc/02/47/69/563024769.db2.gz	IALYIOCJBMWEKT-SHQCIBLASA-N	0	1	474.605	2.412	1	0		JEAFMN
[NH3+]CCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O	ZINC000027561142	563046836	/nfs/dbraw/zinc/04/68/36/563046836.db2.gz	XVONNVSNDXGQLX-JOCHJYFZSA-N	0	1	491.525	2.168	1	0		JEAFMN
[NH3+]CCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-]	ZINC000027561142	563046837	/nfs/dbraw/zinc/04/68/37/563046837.db2.gz	XVONNVSNDXGQLX-JOCHJYFZSA-N	0	1	491.525	2.168	1	0		JEAFMN
CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@H]1c1cccnc1Cl	ZINC000027640376	563048009	/nfs/dbraw/zinc/04/80/09/563048009.db2.gz	BWUHEIGRJBPZKR-ZBQKJFDRSA-N	0	1	491.936	2.355	1	0		JEAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(OC)cc1)N(C)[C@@H]2c1ccc(OC)cc1	ZINC000028102636	563056147	/nfs/dbraw/zinc/05/61/47/563056147.db2.gz	CWTUNBLSCVUUKE-VLHNATBGSA-N	0	1	496.560	2.265	1	0		JEAFMN
Nc1nc(-c2cccc(N3CCN(CCN4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn21	ZINC000028112099	563056479	/nfs/dbraw/zinc/05/64/79/563056479.db2.gz	IXNBQMCWYYGDCW-UHFFFAOYSA-N	0	1	474.569	2.088	1	0		JEAFMN
Nc1nc2c(cnn2CCN2CCN(c3ccc(F)c(F)c3)CC2)c2nc(-c3ccco3)nn21	ZINC000028891803	563085175	/nfs/dbraw/zinc/08/51/75/563085175.db2.gz	RCNYJKOBBCTAOW-UHFFFAOYSA-N	0	1	465.468	2.417	1	0		JEAFMN
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C(N)=O)ccc3N2)c1=O	ZINC000029128730	563096480	/nfs/dbraw/zinc/09/64/80/563096480.db2.gz	WHJKGLMZTNOIMD-UHFFFAOYSA-N	0	1	487.563	2.383	1	0		JEAFMN
O=C([O-])c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)cc1	ZINC000029132648	563097372	/nfs/dbraw/zinc/09/73/72/563097372.db2.gz	ZXYVSSPBAVCSEA-IBHWKQIPSA-N	0	1	490.556	2.453	1	0		JEAFMN
COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1	ZINC000036248187	563124977	/nfs/dbraw/zinc/12/49/77/563124977.db2.gz	CTVBRXVCIHSNGN-FQEVSTJZSA-N	0	1	456.587	2.031	1	0		JEAFMN
O=C(Cn1ccc(=O)[nH]c1=O)NCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000040403315	563139728	/nfs/dbraw/zinc/13/97/28/563139728.db2.gz	MPALOUNFIMGRFT-UHFFFAOYSA-N	0	1	454.530	2.235	1	0		JEAFMN
CCn1c2ccc(S(C)(=O)=O)cc2nc1-c1nc(-c2ccnc(N3CCN(C)CC3)c2)cnc1N	ZINC000045194992	563177271	/nfs/dbraw/zinc/17/72/71/563177271.db2.gz	ORYDWKMVXPHXJH-UHFFFAOYSA-N	0	1	492.609	2.313	1	0		JEAFMN
CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCNCC1	ZINC000045367560	563193326	/nfs/dbraw/zinc/19/33/26/563193326.db2.gz	UZHNMBFNRRQWIA-NRFANRHFSA-N	0	1	452.555	2.401	1	0		JEAFMN
COCCc1cc(CC[C@]2(C)Oc3cc4oc(CO)cc(=O)c4c(O)c3C[C@H]2O)ccc1N	ZINC000085593549	560065173	/nfs/dbraw/zinc/06/51/73/560065173.db2.gz	MBMBOIYKOVJDJR-RDGATRHJSA-N	0	1	455.507	2.449	1	0	biogenic,in-vitro	JEAFMN
C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(N3CCN(C)CC3)cn2)C[C@@H](C)[NH2+]1	ZINC000005742217	562934812	/nfs/dbraw/zinc/93/48/12/562934812.db2.gz	YBKKWAYASIEQIJ-IAGOWNOFSA-N	0	1	494.571	2.161	1	0		JEAFMN
CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CC[C@H]4Cc5c(cnn5-c5ccncc5)C[C@]34C)O2)C1=O	ZINC000013651630	562981689	/nfs/dbraw/zinc/98/16/89/562981689.db2.gz	RYKGTJDLDTVLIU-YFBXQHAESA-N	0	1	461.522	2.287	1	0		JEAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(C(F)(F)F)O2	ZINC000014966329	563009221	/nfs/dbraw/zinc/00/92/21/563009221.db2.gz	XHILZVTVIKVPKW-IBGZPJMESA-N	0	1	452.437	2.053	1	0		JEAFMN
CCCOc1ccc(S(=O)(=O)N2CC[C@@H]([NH+](C)C)C2)cc1-c1nc2c3c[nH]nc3ncc2c(=O)[n-]1	ZINC000026497546	563028828	/nfs/dbraw/zinc/02/88/28/563028828.db2.gz	GUUBRMAEIBKHHA-CQSZACIVSA-N	0	1	497.581	2.387	1	0		JEAFMN
Cc1ccc(CS(=O)(=O)Nc2ccc(C)n(CC(=O)NC[C@H]3CCc4[nH]ncc4C3)c2=O)cc1	ZINC000026966930	563038201	/nfs/dbraw/zinc/03/82/01/563038201.db2.gz	XJTIPZQFFJWLJO-IBGZPJMESA-N	0	1	483.594	2.051	1	0		JEAFMN
O=C(OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O)[C@@H]1CCCN1	ZINC000028120232	563056806	/nfs/dbraw/zinc/05/68/06/563056806.db2.gz	JAMOJPAGZNMVBP-BGJHODNPSA-N	0	1	495.157	2.020	1	0		JEAFMN
CC(C)(C)c1nc(N2CCN(CCCCn3cc(F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1	ZINC000028567852	563069837	/nfs/dbraw/zinc/06/98/37/563069837.db2.gz	IVJLEPPEOLFVAV-UHFFFAOYSA-N	0	1	472.487	2.384	1	0		JEAFMN
COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1	ZINC000029125692	563094945	/nfs/dbraw/zinc/09/49/45/563094945.db2.gz	VMFLXCOSNOBSCD-MRXNPFEDSA-N	0	1	450.461	2.417	1	0		JEAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(OC)c1)N(C)[C@@H]2c1cccc(OC)c1	ZINC000034210921	563112613	/nfs/dbraw/zinc/11/26/13/563112613.db2.gz	BMNZJVKVPUWYSH-STPMEKMUSA-N	0	1	496.560	2.265	1	0		JEAFMN
NC(=[NH2+])c1sc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1Cl	ZINC000036107694	563122328	/nfs/dbraw/zinc/12/23/28/563122328.db2.gz	CGMCMYXCHRCEHQ-SJORKVTESA-N	0	1	496.033	2.082	1	0		JEAFMN
COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1	ZINC000036187826	563123932	/nfs/dbraw/zinc/12/39/32/563123932.db2.gz	DJFTUKCLDFIJPC-FQEVSTJZSA-N	0	1	456.587	2.031	1	0		JEAFMN
COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	ZINC000036386500	563128791	/nfs/dbraw/zinc/12/87/91/563128791.db2.gz	YVXHXGRDLDCIQE-IFOBJOEFSA-N	0	1	478.501	2.384	3	0		JEAFMN
Nc1cccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	ZINC000045285931	563183890	/nfs/dbraw/zinc/18/38/90/563183890.db2.gz	RPFMWPCKOQZLEG-XMMPIXPASA-N	0	1	472.540	2.113	1	0		JEAFMN
COc1nc2c(cc1F)nccc2N1CCN(CCNCc2ccc3c(n2)NC(=O)CS3)CC1	ZINC000045335370	563190047	/nfs/dbraw/zinc/19/00/47/563190047.db2.gz	JQNDORQAKYWGGT-UHFFFAOYSA-N	0	1	483.573	2.129	1	0		JEAFMN