smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc([C@@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12	ZINC000004394070	562933310	/nfs/dbraw/zinc/93/33/10/562933310.db2.gz	DMOLXJPZOKHXIH-MJVHIPDISA-N	0	3	474.583	0.852	1	0		JCAFHN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](c4ccc([C@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12	ZINC000004394071	562933300	/nfs/dbraw/zinc/93/33/00/562933300.db2.gz	DMOLXJPZOKHXIH-BQLQCADKSA-N	0	3	474.583	0.852	1	0		JCAFHN
N[C@@H](CCCC[NH3+])C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000009131786	562955629	/nfs/dbraw/zinc/95/56/29/562955629.db2.gz	HAHCKFNWUCTJDY-PXAZEXFGSA-N	0	3	460.510	0.720	1	0		JCAFHN
N[C@@H](CCCC[NH3+])C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000009131805	562955631	/nfs/dbraw/zinc/95/56/31/562955631.db2.gz	HAHCKFNWUCTJDY-SJCJKPOMSA-N	0	3	460.510	0.720	1	0		JCAFHN
N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NCc2cccc(I)c2)O[C@@H]1CO	ZINC000013470210	562965315	/nfs/dbraw/zinc/96/53/15/562965315.db2.gz	HDPXLHTWJXNUCC-CTWCOEIASA-N	0	3	482.282	0.621	1	0		JCAFHN
CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](C)C(N)=O	ZINC000013493357	562970298	/nfs/dbraw/zinc/97/02/98/562970298.db2.gz	MXVVAGQPNRFTPO-FIRPJDEBSA-N	0	3	455.559	0.388	1	0		JCAFHN
NC(=[NH2+])c1ccc(CC(=O)C(=O)[O-])c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1	ZINC000013518271	562970615	/nfs/dbraw/zinc/97/06/15/562970615.db2.gz	FZQDWGZAYWAZKG-UHFFFAOYSA-N	0	3	453.499	0.973	1	0		JCAFHN
NC(=[NH2+])N1CCc2ccc(S(=O)(=O)NC3(C(=O)[O-])CCN(c4ccncc4)CC3)cc2C1	ZINC000013644415	562980629	/nfs/dbraw/zinc/98/06/29/562980629.db2.gz	QASUVWNUUZGVCY-UHFFFAOYSA-N	0	3	458.544	0.735	1	0		JCAFHN
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2ncnc3NCC(=O)NCCN(C)C)[C@H](O)[C@@H]1O	ZINC000013676897	562983606	/nfs/dbraw/zinc/98/36/06/562983606.db2.gz	IRTHUSSBUWNSIG-DVHMWJAFSA-N	0	3	454.531	0.827	1	0		JCAFHN
COc1ccccc1N1CCN(CCCCn2c3nc4c(c(=O)n(C)c(=O)n4C)n3ccc2=O)CC1	ZINC000013678553	562983756	/nfs/dbraw/zinc/98/37/56/562983756.db2.gz	OXXJTMSOGHZYGE-UHFFFAOYSA-N	0	3	493.568	0.658	1	0		JCAFHN
NS(=O)(=O)c1cc(C(=O)NCCNC[C@@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl	ZINC000013861203	563002356	/nfs/dbraw/zinc/00/23/56/563002356.db2.gz	YEPNQEUGQPUDIH-CQSZACIVSA-N	0	3	496.973	0.631	1	0		JCAFHN
NS(=O)(=O)c1cc(C(=O)NCCNC[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl	ZINC000013861204	563002364	/nfs/dbraw/zinc/00/23/64/563002364.db2.gz	YEPNQEUGQPUDIH-AWEZNQCLSA-N	0	3	496.973	0.631	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO	ZINC000014977480	563010669	/nfs/dbraw/zinc/01/06/69/563010669.db2.gz	KJXOYJXMFGXDRR-QGZVFWFLSA-N	0	3	463.539	0.283	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCCO	ZINC000014977489	563010655	/nfs/dbraw/zinc/01/06/55/563010655.db2.gz	JLULZNCWGALFOB-GOSISDBHSA-N	0	3	477.566	0.673	1	0		JCAFHN
CN(CCCCO)C(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N	ZINC000014977493	563010622	/nfs/dbraw/zinc/01/06/22/563010622.db2.gz	TWGBAIZTRVRIAV-GOSISDBHSA-N	0	3	477.566	0.625	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)N1CC[C@@](C)(O)C1	ZINC000014977499	563010674	/nfs/dbraw/zinc/01/06/74/563010674.db2.gz	JMCRWYGWYWGCKU-VGOFRKELSA-N	0	3	475.550	0.378	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)N1CC[C@](C)(O)C1	ZINC000014977504	563010657	/nfs/dbraw/zinc/01/06/57/563010657.db2.gz	JMCRWYGWYWGCKU-VGSWGCGISA-N	0	3	475.550	0.378	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NC[C@H]1CCCO1	ZINC000014977516	563010653	/nfs/dbraw/zinc/01/06/53/563010653.db2.gz	KRYODFPOSXJCNG-QZTJIDSGSA-N	0	3	475.550	0.690	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCn1ccnc1	ZINC000014977519	563010637	/nfs/dbraw/zinc/01/06/37/563010637.db2.gz	GQUGRYHPMIRJEI-LJQANCHMSA-N	0	3	499.576	0.798	1	0		JCAFHN
COc1ccc(C[C@H](N)C(=O)N2C[C@H](n3cnc4c3ncnc4N(C)C)C[C@H](CO)C2)cc1	ZINC000017219423	563013866	/nfs/dbraw/zinc/01/38/66/563013866.db2.gz	PYQCJOXAAHXMRG-SCTDSRPQSA-N	0	3	453.547	0.853	1	0		JCAFHN
CCOC(=O)CCNC(=O)N1CCC2(CC1)C(=O)N(c1ccc(C(=N)NO)cc1)C(=O)N2C	ZINC000026168382	563023240	/nfs/dbraw/zinc/02/32/40/563023240.db2.gz	VMFXAYMUUQQVAL-UHFFFAOYSA-N	0	3	460.491	0.887	1	0		JCAFHN
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000026652479	563032149	/nfs/dbraw/zinc/03/21/49/563032149.db2.gz	LJZAXPWIVQIDQZ-LWYYNNOASA-N	0	3	473.640	0.176	1	0		JCAFHN
CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1c[nH]cn1	ZINC000026652479	563032147	/nfs/dbraw/zinc/03/21/47/563032147.db2.gz	LJZAXPWIVQIDQZ-LWYYNNOASA-N	0	3	473.640	0.176	1	0		JCAFHN
COC(=O)N1c2c(cccc2OC)[C@@]23CCN4CC[C@H](O)[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43	ZINC000026668067	563033143	/nfs/dbraw/zinc/03/31/43/563033143.db2.gz	GDGFOGDXGVRMOU-SYUAKYNNSA-N	0	3	474.510	0.156	1	0		JCAFHN
CNC(=O)COc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1cccc(OC)c1OC	ZINC000027109564	563040669	/nfs/dbraw/zinc/04/06/69/563040669.db2.gz	NUUBOHJWVGYCAJ-SFHVURJKSA-N	0	3	475.542	0.517	1	0		JCAFHN
CNC(=O)COc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1cccc(OC)c1OC	ZINC000027109567	563040679	/nfs/dbraw/zinc/04/06/79/563040679.db2.gz	NUUBOHJWVGYCAJ-GOSISDBHSA-N	0	3	475.542	0.517	1	0		JCAFHN
C[C@@H](CNC(=O)Cc1ccccc1)NC[C@@H](O)COc1ccccc1OCC(=O)NCCO	ZINC000027185683	563040896	/nfs/dbraw/zinc/04/08/96/563040896.db2.gz	KJSHRXWCJLNNSW-AZUAARDMSA-N	0	3	459.543	0.251	1	0		JCAFHN
C[C@H](CNC(=O)Cc1ccccc1)NC[C@@H](O)COc1ccccc1OCC(=O)NCCO	ZINC000027185690	563040893	/nfs/dbraw/zinc/04/08/93/563040893.db2.gz	KJSHRXWCJLNNSW-UYAOXDASSA-N	0	3	459.543	0.251	1	0		JCAFHN
C[C@@H](CNC(=O)Cc1ccccc1)NC[C@H](O)COc1ccccc1OCC(=O)NCCO	ZINC000027185697	563040833	/nfs/dbraw/zinc/04/08/33/563040833.db2.gz	KJSHRXWCJLNNSW-ICSRJNTNSA-N	0	3	459.543	0.251	1	0		JCAFHN
C[C@H](CNC(=O)Cc1ccccc1)NC[C@H](O)COc1ccccc1OCC(=O)NCCO	ZINC000027185703	563040841	/nfs/dbraw/zinc/04/08/41/563040841.db2.gz	KJSHRXWCJLNNSW-QUCCMNQESA-N	0	3	459.543	0.251	1	0		JCAFHN
COC(=O)[C@H](Cc1cnc[nH]1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1	ZINC000027560605	563046772	/nfs/dbraw/zinc/04/67/72/563046772.db2.gz	YVUROPAXIFKXPJ-SFTDATJTSA-N	0	3	484.561	0.342	1	0		JCAFHN
COC(=O)[C@H](Cc1c[nH]cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1	ZINC000027560605	563046771	/nfs/dbraw/zinc/04/67/71/563046771.db2.gz	YVUROPAXIFKXPJ-SFTDATJTSA-N	0	3	484.561	0.342	1	0		JCAFHN
Cn1c2ncn(CCCN3CCN(C[C@@H](O)CSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027712976	563049924	/nfs/dbraw/zinc/04/99/24/563049924.db2.gz	CHMRIJXVNHFCKQ-GOSISDBHSA-N	0	3	472.615	0.595	1	0		JCAFHN
Cn1c2ncn(CCCN3CCN(C[C@H](O)CSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027712981	563049899	/nfs/dbraw/zinc/04/98/99/563049899.db2.gz	CHMRIJXVNHFCKQ-SFHVURJKSA-N	0	3	472.615	0.595	1	0		JCAFHN
Cn1c2ncn(C[C@@H](O)CN3CCCN(CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027714110	563050027	/nfs/dbraw/zinc/05/00/27/563050027.db2.gz	LYWRPKNUVKYUES-IBGZPJMESA-N	0	3	486.642	0.985	1	0		JCAFHN
Cn1c2ncn(C[C@H](O)CN3CCCN(CCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027714117	563050059	/nfs/dbraw/zinc/05/00/59/563050059.db2.gz	LYWRPKNUVKYUES-LJQANCHMSA-N	0	3	486.642	0.985	1	0		JCAFHN
COc1ccc(OCCCN2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	ZINC000027717002	563050142	/nfs/dbraw/zinc/05/01/42/563050142.db2.gz	DWHQUJIAUVJSAY-UHFFFAOYSA-N	0	3	470.574	0.919	1	0		JCAFHN
Cn1c2ncn(C[C@@H](O)CN3CCN(CCCCOc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027727546	563050592	/nfs/dbraw/zinc/05/05/92/563050592.db2.gz	ORCLZICFSHAOEJ-IBGZPJMESA-N	0	3	470.574	0.271	1	0		JCAFHN
Cn1c2ncn(C[C@H](O)CN3CCN(CCCCOc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027727553	563050534	/nfs/dbraw/zinc/05/05/34/563050534.db2.gz	ORCLZICFSHAOEJ-LJQANCHMSA-N	0	3	470.574	0.271	1	0		JCAFHN
Cn1c2ncn(C[C@@H](O)CN3CCN(CCCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027729057	563050601	/nfs/dbraw/zinc/05/06/01/563050601.db2.gz	OAMGCJZVRSAYLH-IBGZPJMESA-N	0	3	486.642	0.985	1	0		JCAFHN
Cn1c2ncn(C[C@H](O)CN3CCN(CCCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O	ZINC000027729065	563050555	/nfs/dbraw/zinc/05/05/55/563050555.db2.gz	OAMGCJZVRSAYLH-LJQANCHMSA-N	0	3	486.642	0.985	1	0		JCAFHN
NC(=[NH2+])c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)[N-]S(=O)(=O)Cc2ccccc2)cc1	ZINC000027730807	563050673	/nfs/dbraw/zinc/05/06/73/563050673.db2.gz	BCXSNIMTARZGHJ-WOJBJXKFSA-N	0	3	487.582	0.058	1	0		JCAFHN
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1	ZINC000027995511	563054098	/nfs/dbraw/zinc/05/40/98/563054098.db2.gz	GKRHKBHELWAKHM-MPGHIAIKSA-N	0	3	458.606	0.334	1	0		JCAFHN
O=C(NCC1CCN(CCCS(=O)(=O)N2CCNCC2)CC1)c1cccc2c1OCCO2	ZINC000028335743	563059923	/nfs/dbraw/zinc/05/99/23/563059923.db2.gz	SOTGMDWAHFUQPD-UHFFFAOYSA-N	0	3	466.604	0.525	1	0		JCAFHN
O=C(NCC1CCN(CCCS(=O)(=O)N2CCOCC2)CC1)c1cccc2c1OCCO2	ZINC000028344575	563060619	/nfs/dbraw/zinc/06/06/19/563060619.db2.gz	CDLKKRGYIRJZFD-UHFFFAOYSA-N	0	3	467.588	0.952	1	0		JCAFHN
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	ZINC000028572593	563071337	/nfs/dbraw/zinc/07/13/37/563071337.db2.gz	ZGRFZJIZQMHGFV-AWAHEQQVSA-N	0	3	495.642	0.504	1	0		JCAFHN
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000028572765	563071469	/nfs/dbraw/zinc/07/14/69/563071469.db2.gz	ZGRFZJIZQMHGFV-CBJLPSGESA-N	0	3	495.642	0.504	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNS(C)(=O)=O	ZINC000028825097	563082137	/nfs/dbraw/zinc/08/21/37/563082137.db2.gz	QYOFYAKDSWQGDP-QGZVFWFLSA-N	0	3	467.596	0.504	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)c1nnnn1CCOC(=O)NCCCCO	ZINC000029041197	563091665	/nfs/dbraw/zinc/09/16/65/563091665.db2.gz	SRWUSHFKCBZRSV-QGZVFWFLSA-N	0	3	499.519	0.561	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1cccc(Cl)c1)c1nnnn1CCOC(=O)NCCCCO	ZINC000029041199	563091668	/nfs/dbraw/zinc/09/16/68/563091668.db2.gz	IJNBBSZAUAATKW-QGZVFWFLSA-N	0	3	497.984	0.937	1	0		JCAFHN
Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO	ZINC000029041217	563091635	/nfs/dbraw/zinc/09/16/35/563091635.db2.gz	AXABYTPCUMEGOG-GOSISDBHSA-N	0	3	477.566	0.592	1	0		JCAFHN
COc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nnnn1CCOC(=O)NCCCCO	ZINC000029041219	563091639	/nfs/dbraw/zinc/09/16/39/563091639.db2.gz	RPYRERZMOUZWOQ-QGZVFWFLSA-N	0	3	493.565	0.292	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCC1CCCCC1)c1nnnn1CCOC(=O)NCCCCO	ZINC000029041221	563091633	/nfs/dbraw/zinc/09/16/33/563091633.db2.gz	KECTTWCZBOAQLK-QGZVFWFLSA-N	0	3	469.587	0.663	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1Cl)c1nnnn1CCOC(=O)NCCCCO	ZINC000029041228	563091628	/nfs/dbraw/zinc/09/16/28/563091628.db2.gz	NMJNSEHFFKTUAU-QGZVFWFLSA-N	0	3	497.984	0.937	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCSCCO	ZINC000029049294	563092800	/nfs/dbraw/zinc/09/28/00/563092800.db2.gz	ITJBJWDFEVAKLX-GOSISDBHSA-N	0	3	493.634	0.406	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCO	ZINC000029049434	563092893	/nfs/dbraw/zinc/09/28/93/563092893.db2.gz	CAZKJJJUDWJLBS-LJQANCHMSA-N	0	3	475.594	0.844	1	0		JCAFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCO	ZINC000029049445	563092884	/nfs/dbraw/zinc/09/28/84/563092884.db2.gz	IMJVPXPGIOZBDA-GOSISDBHSA-N	0	3	461.567	0.453	1	0		JCAFHN
CCOC(=O)CCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N	ZINC000029049802	563092896	/nfs/dbraw/zinc/09/28/96/563092896.db2.gz	BGFXGXAMAQIXQO-GOSISDBHSA-N	0	3	489.577	0.634	1	0		JCAFHN
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](C)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@@H]2O)cc1	ZINC000029320577	563100171	/nfs/dbraw/zinc/10/01/71/563100171.db2.gz	WKEAHRULVVCRGY-HPVRDNGYSA-N	0	3	455.519	0.234	1	0		JCAFHN
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](C)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@@H]2O)cc1	ZINC000029320582	563100162	/nfs/dbraw/zinc/10/01/62/563100162.db2.gz	WKEAHRULVVCRGY-YDZIEXDZSA-N	0	3	455.519	0.234	1	0		JCAFHN
CC(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(N)=O	ZINC000029405112	563102851	/nfs/dbraw/zinc/10/28/51/563102851.db2.gz	FRUARZYGYXNJDI-FUDKSRODSA-N	0	3	490.564	0.097	1	0		JCAFHN
CC[C@@H](C)[C@H](N)C(=O)OC[C@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H](N)[C@@H](C)CC	ZINC000029549006	563106120	/nfs/dbraw/zinc/10/61/20/563106120.db2.gz	RBHOGQILJNHZHG-OTJKEOIZSA-N	0	3	479.582	0.541	1	0		JCAFHN
COc1ccc(C[C@H](N)C(=O)N2C[C@H](CO)C[C@H](n3cnc4c3ncnc4N(C)C)C2)cc1	ZINC000034172445	563112319	/nfs/dbraw/zinc/11/23/19/563112319.db2.gz	PYQCJOXAAHXMRG-AOIWGVFYSA-N	0	3	453.547	0.853	1	0		JCAFHN
CS(=O)(=O)c1ccc([C@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1	ZINC000039057184	563136179	/nfs/dbraw/zinc/13/61/79/563136179.db2.gz	PTAHVQJZNFGPHN-MQPLHJKPSA-N	0	3	458.531	0.992	1	0	in-vivo	JCAFHN
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000040563862	563145321	/nfs/dbraw/zinc/14/53/21/563145321.db2.gz	ZGRFZJIZQMHGFV-LUGTWXOSSA-N	0	3	495.642	0.504	1	0		JCAFHN
COCCOc1nc2c(nc(NCCCN(CCO)CCO)n2Cc2ccccc2)c(N)n1	ZINC000040568428	563146277	/nfs/dbraw/zinc/14/62/77/563146277.db2.gz	ATSJMVBCEANLAS-UHFFFAOYSA-N	0	3	459.551	0.571	1	0		JCAFHN
CN(C)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C	ZINC000040576542	563146495	/nfs/dbraw/zinc/14/64/95/563146495.db2.gz	QXXHAHZJUIVKPM-UHFFFAOYSA-N	0	3	483.533	0.461	1	0		JCAFHN
N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F	ZINC000040862728	563150418	/nfs/dbraw/zinc/15/04/18/563150418.db2.gz	LCEMJCJEGFIQEC-KUHUBIRLSA-N	0	3	497.499	0.914	1	0		JCAFHN
N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F	ZINC000040862730	563150424	/nfs/dbraw/zinc/15/04/24/563150424.db2.gz	LCEMJCJEGFIQEC-AUUYWEPGSA-N	0	3	497.499	0.914	1	0		JCAFHN
COC(=O)[C@@H](N)CCCNC(=[NH2+])[N-]C(=O)COc1ccc(C2=NC(C)(C)C(C)(C)N2O)cc1	ZINC000040954460	563160551	/nfs/dbraw/zinc/16/05/51/563160551.db2.gz	QDMCURAADJMMLZ-INIZCTEOSA-N	0	3	462.551	0.995	1	0		JCAFHN
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2CCN(S(C)(=O)=O)CC2)CC1	ZINC000043018554	563164803	/nfs/dbraw/zinc/16/48/03/563164803.db2.gz	XDRBJZPCDZQUAX-UHFFFAOYSA-N	0	3	474.027	0.702	1	0		JCAFHN
CNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc54)c3c2)CC1	ZINC000043023431	563165245	/nfs/dbraw/zinc/16/52/45/563165245.db2.gz	HTBMQONCNMWJNN-UHFFFAOYSA-N	0	3	455.500	0.678	1	0		JCAFHN
COc1ccccc1N1CCN(CCCn2ccn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1	ZINC000045253428	563182184	/nfs/dbraw/zinc/18/21/84/563182184.db2.gz	RJWDXQQJQDKNAH-UHFFFAOYSA-N	0	3	451.531	0.907	1	0		JCAFHN
C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000045335604	563190057	/nfs/dbraw/zinc/19/00/57/563190057.db2.gz	PYBNVPBCTAEKPN-MNAPGUCWSA-N	0	3	479.581	0.265	1	0	in-vivo	JCAFHN
CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCCNc2ccccn2)[C@H]2OC(C)(C)O[C@@H]12	ZINC000049113556	563202727	/nfs/dbraw/zinc/20/27/27/563202727.db2.gz	IMKGZJIIBRLQGM-VKUPYFBZSA-N	0	3	450.536	0.829	1	0		JCAFHN
CC(C)(C)OC(=O)NC[C@H](CONC(=O)OC(C)(C)C)OC(=O)CCNc1nc(N)nc(N)n1	ZINC000058506769	563206782	/nfs/dbraw/zinc/20/67/82/563206782.db2.gz	OVGVAVPWCOTQCN-LLVKDONJSA-N	0	3	486.530	0.731	1	0		JCAFHN
C/C=C1/C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(OC(C)=O)[C@H](C)[C@@H]1OC(C)=O)[C@@H]2O	ZINC000085511076	560073920	/nfs/dbraw/zinc/07/39/20/560073920.db2.gz	VOBYUQUSCXWYBC-WUUKTHCGSA-N	0	3	467.515	0.914	1	0	biogenic,in-vitro	JCAFHN
COc1cc2cc(C)c(C(C)=O)c([O-])c2c(O[C@H]2O[C@H]([C@@]3(O)C=C[C@H]([NH3+])CC3)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085592535	560065722	/nfs/dbraw/zinc/06/57/22/560065722.db2.gz	SSUWEHOEYMJYHT-ZNMCBXOTSA-N	0	3	489.521	0.660	1	0	biogenic,in-vitro	JCAFHN
COc1cc2cc(C)c(C(C)=O)c([O-])c2c(O[C@H]2O[C@H]([C@H](O)CCC[NH3+])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085592547	560065719	/nfs/dbraw/zinc/06/57/19/560065719.db2.gz	NHWFCFCZKWELLF-YQKPYWBGSA-N	0	3	465.499	0.351	1	0	biogenic,in-vitro	JCAFHN
COc1cc2cc(C)c(C(C)=O)c([O-])c2c(O[C@H]2O[C@H](C3(O)CC[NH2+]CC3)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085592551	291438908	/nfs/dbraw/zinc/43/89/08/291438908.db2.gz	JDGMBHRUMIWZAI-HPAIXVDQSA-N	0	3	477.510	0.366	1	0	biogenic,in-vitro	JCAFHN
Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1	ZINC000002494413	194161790	/nfs/dbraw/zinc/16/17/90/194161790.db2.gz	SJZZXGNBSRIYKV-UHFFFAOYSA-N	0	3	455.606	0.865	3	0		JCAFHN
CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1	ZINC000061895670	563209731	/nfs/dbraw/zinc/20/97/31/563209731.db2.gz	RZPDXHXQURSIKJ-QFBILLFUSA-N	0	3	455.519	0.920	3	0		JCAFHN