smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(C)(C)CCC[C@@](C)(O)C#C[C@@H](C)[N@@H+]1CCCC[C@@H]1c1cccnc1	ZINC000055142311	522474131	/nfs/dbraw/zinc/47/41/31/522474131.db2.gz	RBNPONNUFQLAEM-KJXAQDMKSA-N	1	1	372.553	4.347	2	30		FIEFMO
COC(C)(C)CCC[C@@](C)(O)C#C[C@@H](C)[N@H+]1CCCC[C@@H]1c1cccnc1	ZINC000055142311	522474138	/nfs/dbraw/zinc/47/41/38/522474138.db2.gz	RBNPONNUFQLAEM-KJXAQDMKSA-N	1	1	372.553	4.347	2	30		FIEFMO
C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@@H](C)C[N@H+]1C	ZINC000006037844	560204783	/nfs/dbraw/zinc/20/47/83/560204783.db2.gz	OSICWVVWEXKSBD-LFAYTRTRSA-N	1	1	366.505	4.153	1	30	in-vitro	FIEFMO
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[N@H+](C)C3CCCCC3)[C@@H]2CC1	ZINC000053243659	205191461	/nfs/dbraw/zinc/19/14/61/205191461.db2.gz	LJDGBKUPVMTSBA-LJRWKYBQSA-N	1	1	361.526	4.087	1	30		FIEFMO
COc1ccc([C@H](ON=C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc2)cc1	ZINC000058541811	205276974	/nfs/dbraw/zinc/27/69/74/205276974.db2.gz	WCBYJNYVHXSNKV-RZUBCFFCSA-N	1	1	350.462	4.414	1	30		FIEFMO
COc1cccc([C@H](ON=C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc2)c1	ZINC000169328803	206252479	/nfs/dbraw/zinc/25/24/79/206252479.db2.gz	BNVWSHXRUPOSIQ-RZUBCFFCSA-N	1	1	350.462	4.414	1	30		FIEFMO
N#Cc1cccc(NC(=O)Nc2ccc3c(c2)CC[N@@H+](C2CCC2)CC3)c1	ZINC000036423784	205015760	/nfs/dbraw/zinc/01/57/60/205015760.db2.gz	VPYLDHNXVDOIKI-UHFFFAOYSA-N	1	1	360.461	4.155	1	30		FIEFMO
CCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)OC	ZINC000043076221	205101124	/nfs/dbraw/zinc/10/11/24/205101124.db2.gz	IRQHCBHCZJCHNA-IBGZPJMESA-N	1	1	370.578	4.474	1	30		FIEFMO
C[N@@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccncc1)c1ccc(Cl)cc1)C2	ZINC000169338187	206252529	/nfs/dbraw/zinc/25/25/29/206252529.db2.gz	DIBVZPGQLTVEMJ-HSALFYBXSA-N	1	1	355.869	4.454	1	30		FIEFMO
COc1cc([C@H](C)C#Cc2c(C)[nH+]c(N)nc2N)ccc1-c1ccccc1C	ZINC000040860466	581096240	/nfs/dbraw/zinc/09/62/40/581096240.db2.gz	GWGFEUVZNZOACY-CQSZACIVSA-N	1	1	372.472	4.089	1	30		FIEFMO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CC[C@@H]1CC[C@H](C[NH2+]C)C1)[C@H](N)C=O	ZINC000085544930	291079313	/nfs/dbraw/zinc/07/93/13/291079313.db2.gz	GIYAHDCKVSHGMU-JOANNUDWSA-N	1	1	372.597	4.173	1	30	biogenic,in-vitro	FIEFMO
c1cc2c(cc1OC[C@H]1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3	ZINC000049785804	221028287	/nfs/dbraw/zinc/02/82/87/221028287.db2.gz	PMNBTFVHLLDMLE-NEUULRRLSA-N	1	1	367.533	4.323	1	30		FIEFMO
COc1cccc([C@@H](ON=C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc2)c1	ZINC000049034420	205168450	/nfs/dbraw/zinc/16/84/50/205168450.db2.gz	BNVWSHXRUPOSIQ-VWPQPMDRSA-N	1	1	350.462	4.414	1	30		FIEFMO
CCCCCCCCCCCCCC[C@@H]([NH3+])C(=O)N([O-])CC[N+](C)(C)C	ZINC000064573166	205299876	/nfs/dbraw/zinc/29/98/76/205299876.db2.gz	GNCQKWDLAZKFAV-HXUWFJFHSA-N	1	1	372.618	4.329	1	30		FIEFMO
C=C1CC[N@H+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1	ZINC000003795709	206102494	/nfs/dbraw/zinc/10/24/94/206102494.db2.gz	YHUUDEBWXZFPLZ-MRXNPFEDSA-N	1	1	367.320	4.179	1	30		FIEFMO
CN(c1ccccc1)[C@@H]1c2ccccc2NC(=NCCCC[NH3+])C1(C)C	ZINC000013678604	220085167	/nfs/dbraw/zinc/08/51/67/220085167.db2.gz	PSUQUCUASWFFCH-HXUWFJFHSA-N	1	1	350.510	4.453	1	30		FIEFMO
C=CC[C@@]12CC[N@@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12	ZINC000084687930	206804574	/nfs/dbraw/zinc/80/45/74/206804574.db2.gz	TUYVEBCAXRVGSI-UNMCSNQZSA-N	1	1	363.461	4.223	1	30		FIEFMO
C=CC[C@@]12CC[N@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12	ZINC000084687930	206804580	/nfs/dbraw/zinc/80/45/80/206804580.db2.gz	TUYVEBCAXRVGSI-UNMCSNQZSA-N	1	1	363.461	4.223	1	30		FIEFMO
N#Cc1ccc(C2CCN(CC[C@H]([NH3+])Cc3ccc(Cl)s3)CC2)cc1	ZINC000045302696	208328880	/nfs/dbraw/zinc/32/88/80/208328880.db2.gz	AMTDKGXGOJKPOX-SFHVURJKSA-N	1	1	373.953	4.413	1	30		FIEFMO
Cc1nc(-c2cccc(N3CCC([N@H+]4CCC[C@H](C#N)C4)CC3)c2)cs1	ZINC000063855753	136132967	/nfs/dbraw/zinc/13/29/67/136132967.db2.gz	KHQKMZNFVULBCE-QGZVFWFLSA-N	1	1	366.534	4.323	1	30		FIEFMO
C[N@@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1ccccn1)C2	ZINC000049089679	208414213	/nfs/dbraw/zinc/41/42/13/208414213.db2.gz	MFGXXKVCRVIYTD-NSHGMRRFSA-N	1	1	355.869	4.454	1	30		FIEFMO
COc1cc([C@@H](C)C#Cc2c(C)[nH+]c(N)nc2N)ccc1-c1ccccc1C	ZINC000040860464	581096189	/nfs/dbraw/zinc/09/61/89/581096189.db2.gz	GWGFEUVZNZOACY-AWEZNQCLSA-N	1	1	372.472	4.089	1	30		FIEFMO
COc1ccc2[nH+]c3cc(Cl)ccc3c(NN=Cc3ncc[nH]3)c2c1	ZINC000040576417	208256817	/nfs/dbraw/zinc/25/68/17/208256817.db2.gz	YPCCKVMMQYRLBG-LSHDLFTRSA-N	1	1	351.797	4.219	1	30		FIEFMO
O/N=C\c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3	ZINC000045324734	208329979	/nfs/dbraw/zinc/32/99/79/208329979.db2.gz	UMKNDEDREMEMFE-BBYGMBFDSA-N	1	1	354.494	4.059	1	30		FIEFMO
Cc1nc(-c2cccc(N3CCC([N@H+]4CCC[C@@H](C#N)C4)CC3)c2)cs1	ZINC000063855754	136132956	/nfs/dbraw/zinc/13/29/56/136132956.db2.gz	KHQKMZNFVULBCE-KRWDZBQOSA-N	1	1	366.534	4.323	1	30		FIEFMO
C=CC[N@@H+](C)CC[C@@]1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1	ZINC000053246852	221044775	/nfs/dbraw/zinc/04/47/75/221044775.db2.gz	TZBHZBWNMQYPPB-NRFANRHFSA-N	1	1	355.865	4.456	1	30		FIEFMO
CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@@H](C[NH+]3CCOCC3)C2=O)cc1	ZINC000017210404	211182696	/nfs/dbraw/zinc/18/26/96/211182696.db2.gz	SHXFCGXJNQXGFS-JEBIINMKSA-N	1	1	355.522	4.226	1	30		FIEFMO
CN(c1ccccc1)[C@H]1c2ccccc2NC(=NCCCC[NH3+])C1(C)C	ZINC000013678606	211048281	/nfs/dbraw/zinc/04/82/81/211048281.db2.gz	PSUQUCUASWFFCH-FQEVSTJZSA-N	1	1	350.510	4.453	1	30		FIEFMO
C=CC[N@@H+]1CCc2cc(Br)c(O)cc2[C@@H](c2ccccc2)C1	ZINC000013447438	210143621	/nfs/dbraw/zinc/14/36/21/210143621.db2.gz	YNIPMKHCYSYRFP-QGZVFWFLSA-N	1	1	358.279	4.331	1	30		FIEFMO
C[N@H+]1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@@H]1C2	ZINC000013744405	211057150	/nfs/dbraw/zinc/05/71/50/211057150.db2.gz	WWQRFGGUJLZJAY-WNIXFANNSA-N	1	1	367.876	4.434	1	30		FIEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccccc2)cc1OC	ZINC000169307122	210174480	/nfs/dbraw/zinc/17/44/80/210174480.db2.gz	ZQWYEZCMVRPCCR-HNNXBMFYSA-N	1	1	372.472	4.034	1	30		FIEFMO
CCCCCCCCCCCCCC[C@H]([NH3+])C(=O)N([O-])CC[N+](C)(C)C	ZINC000064573164	212040530	/nfs/dbraw/zinc/04/05/30/212040530.db2.gz	GNCQKWDLAZKFAV-FQEVSTJZSA-N	1	1	372.618	4.329	1	30		FIEFMO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C#CCc3ccccc3)cc1)[N@H+]2C	ZINC000013491012	210144386	/nfs/dbraw/zinc/14/43/86/210144386.db2.gz	UQXSYPCRCBWDAJ-KEZOAJOQSA-N	1	1	373.496	4.020	1	30		FIEFMO
COC(C)(C)CCC[C@@](C)(O)C#C[C@H](C)[N@@H+]1CCCC[C@@H]1c1cccnc1	ZINC000055142309	522473964	/nfs/dbraw/zinc/47/39/64/522473964.db2.gz	RBNPONNUFQLAEM-XKCSPQBFSA-N	1	1	372.553	4.347	2	30		FIEFMO
COC(C)(C)CCC[C@@](C)(O)C#C[C@H](C)[N@H+]1CCCC[C@@H]1c1cccnc1	ZINC000055142309	522473972	/nfs/dbraw/zinc/47/39/72/522473972.db2.gz	RBNPONNUFQLAEM-XKCSPQBFSA-N	1	1	372.553	4.347	2	30		FIEFMO
c1cc2c(cc1OC[C@@H]1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3	ZINC000049785803	211893549	/nfs/dbraw/zinc/89/35/49/211893549.db2.gz	PMNBTFVHLLDMLE-CBJLPSGESA-N	1	1	367.533	4.323	1	30		FIEFMO
CCCCCCCCCNC1=[NH+]C(C)(C)N=C(NCc2ccc(C)cc2)N1	ZINC000049867742	221028089	/nfs/dbraw/zinc/02/80/89/221028089.db2.gz	NVPRNAUOZDUTGA-UHFFFAOYSA-N	1	1	371.573	4.476	1	30		FIEFMO
C=CC[N@@H+]1CCc2cc(Br)c(O)cc2[C@H](c2ccccc2)C1	ZINC000013447441	220068901	/nfs/dbraw/zinc/06/89/01/220068901.db2.gz	YNIPMKHCYSYRFP-KRWDZBQOSA-N	1	1	358.279	4.331	1	30		FIEFMO
CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@@H](C[NH+]3CCOCC3)C2=O)cc1	ZINC000017210401	220209333	/nfs/dbraw/zinc/20/93/33/220209333.db2.gz	SHXFCGXJNQXGFS-LUJQZDOJSA-N	1	1	355.522	4.226	1	30		FIEFMO
C[N@@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1cccnc1)C2	ZINC000049112095	221019308	/nfs/dbraw/zinc/01/93/08/221019308.db2.gz	AUVWHVWXONGUOB-ZCNNSNEGSA-N	1	1	355.869	4.454	1	30		FIEFMO
O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1/[NH+]=C/N1CCCCC1	ZINC000102396286	222295134	/nfs/dbraw/zinc/29/51/34/222295134.db2.gz	JAUMHQQIXMURTF-HAVVHWLPSA-N	1	1	358.445	4.498	1	30		FIEFMO
CCCCCCCCNC1=[NH+]C(C)(C)N=C(NCc2ccc(C)cc2)N1	ZINC000019332455	220251870	/nfs/dbraw/zinc/25/18/70/220251870.db2.gz	FDBPFNJGHVWGRJ-UHFFFAOYSA-N	1	1	357.546	4.086	1	30		FIEFMO
CC(C)[N@@H+](C)CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1	ZINC000013825079	220096914	/nfs/dbraw/zinc/09/69/14/220096914.db2.gz	NCDKHCUYZWQMFG-QHCPKHFHSA-N	1	1	355.522	4.147	1	30		FIEFMO
C=CC[N@H+](C[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl)C1CC1	ZINC000103174525	222323183	/nfs/dbraw/zinc/32/31/83/222323183.db2.gz	HLBJRMUPTKPMDK-ZDUSSCGKSA-N	1	1	351.281	4.019	1	30		FIEFMO
C[N@H+]1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@H]1C2	ZINC000013744403	220091842	/nfs/dbraw/zinc/09/18/42/220091842.db2.gz	WWQRFGGUJLZJAY-UKWFNHDFSA-N	1	1	367.876	4.434	1	30		FIEFMO
CC[C@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1C(=CNC)C(=O)OC	ZINC000101271386	222266631	/nfs/dbraw/zinc/26/66/31/222266631.db2.gz	SZMZOOCQPQRQOM-XSIUIEMPSA-N	1	1	367.493	4.230	1	30		FIEFMO
CC[C@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1C(=CNC)C(=O)OC	ZINC000101271386	222266633	/nfs/dbraw/zinc/26/66/33/222266633.db2.gz	SZMZOOCQPQRQOM-XSIUIEMPSA-N	1	1	367.493	4.230	1	30		FIEFMO