smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCCC(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135002	569386329	/nfs/dbraw/zinc/38/63/29/569386329.db2.gz	OEGVTVXPEAFMNA-RXVVDRJESA-N	1	0	401.511	1.484	40	30		HDEBRO
C[NH+](C)C[C@H]1[C@H]2CCCC[C@H]2O[C@H]1C(=O)NCCOc1ccc(C(=O)NO)cc1	ZINC000521205720	571315248	/nfs/dbraw/zinc/31/52/48/571315248.db2.gz	CVOZWGSZHNFOMH-FCGDIQPGSA-N	1	0	405.495	1.436	40	30		HDEBRO
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@H]1O	ZINC000012483526	560212310	/nfs/dbraw/zinc/21/23/10/560212310.db2.gz	QEPSUPKAWZVVHR-SSSFQFABSA-N	1	0	401.507	1.280	40	30	biogenic,in-vitro	HDEBRO
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+][C@H](C)c3ccccc3)[C@H]2O)cc1	ZINC000217419730	568472034	/nfs/dbraw/zinc/47/20/34/568472034.db2.gz	DXIMAQSOGTXDBC-WAESGEHUSA-N	1	0	419.499	1.904	40	30		HDEBRO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000036619649	526267856	/nfs/dbraw/zinc/26/78/56/526267856.db2.gz	LENHWHUZTOUBSE-SFHVURJKSA-N	1	0	411.414	1.755	40	30		HDEBRO
C#CCCN1CC[NH+](Cc2c(C)n(CC(=O)N3CCOCC3)c3ccccc32)CC1	ZINC000019581887	569018144	/nfs/dbraw/zinc/01/81/44/569018144.db2.gz	QOHGCUBKJRNJPG-UHFFFAOYSA-N	1	0	408.546	1.949	40	30		HDEBRO
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+][C@@H](C)c3ccccc3)[C@H]2O)cc1	ZINC000217419809	568471994	/nfs/dbraw/zinc/47/19/94/568471994.db2.gz	DXIMAQSOGTXDBC-VAPQULIOSA-N	1	0	419.499	1.904	40	30		HDEBRO
C[NH+](C)C[C@@H]1[C@H](C(=O)NCCOc2ccc(C(=O)NO)cc2)O[C@H]2CCCC[C@@H]12	ZINC000521205713	571315270	/nfs/dbraw/zinc/31/52/70/571315270.db2.gz	CVOZWGSZHNFOMH-CADBVGFASA-N	1	0	405.495	1.436	40	30		HDEBRO
C=CCOC[C@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000022805101	518995664	/nfs/dbraw/zinc/99/56/64/518995664.db2.gz	UTYHOOZDMROSAN-LJQANCHMSA-N	1	0	423.513	1.617	40	30		HDEBRO
NC(=[NH2+])NN=C1C(=O)N(C2CCCCCC2)C(=O)C1C(=O)NC1CCCCCC1	ZINC000104274117	559159596	/nfs/dbraw/zinc/15/95/96/559159596.db2.gz	RDEOSVVENMRHMV-HXNWEGJNSA-N	1	0	404.515	1.372	40	30		HDEBRO
COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N+](C)(CC(N)=O)CC3)OCO2	ZINC000001816256	560584166	/nfs/dbraw/zinc/58/41/66/560584166.db2.gz	XTGFQJQJCDIKLY-UBDBMELISA-O	1	0	412.466	1.900	40	30		HDEBRO
Cc1cc(C(=O)C[n+]2ccccc2)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C	ZINC000001729718	557283198	/nfs/dbraw/zinc/28/31/98/557283198.db2.gz	WZZAAJGYWZMEAT-UHFFFAOYSA-N	1	0	402.430	1.660	40	30		HDEBRO
COc1c2c(cc3c1[C@H](C(=O)Nc1cccc(C)c1)[N+](C)(CC(N)=O)CC3)OCO2	ZINC000001828871	560584164	/nfs/dbraw/zinc/58/41/64/560584164.db2.gz	FNKMRJKLRPWELI-OEPVSBQMSA-O	1	0	412.466	1.900	40	30		HDEBRO
COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N+](C)(CC(N)=O)CC3)OCO2	ZINC000001816255	560584200	/nfs/dbraw/zinc/58/42/00/560584200.db2.gz	XTGFQJQJCDIKLY-OEPVSBQMSA-O	1	0	412.466	1.900	40	30		HDEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(CCOCCO)CC4)[C@@H]3C[C@@H]12	ZINC000022792258	518661219	/nfs/dbraw/zinc/66/12/19/518661219.db2.gz	DCMSSKJGUVGMJI-UKPGDCENSA-N	1	0	406.567	1.927	40	30		HDEBRO
Cn1ccnc1C(=O)NC[C@@H]1CC2(CC[NH+](Cc3ccc(OCC#N)cc3)CC2)O1	ZINC000306139849	568901710	/nfs/dbraw/zinc/90/17/10/568901710.db2.gz	UCEWPESQVCBIKI-IBGZPJMESA-N	1	0	409.490	1.876	40	30		HDEBRO
COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(N=NC(C)C)nn2)cc1OC	ZINC000031561742	523973567	/nfs/dbraw/zinc/97/35/67/523973567.db2.gz	HLUGSJZJQJZYAE-MRXNPFEDSA-N	1	0	403.483	1.874	40	30	in-man	HDEBRO
CO[C@H]1OC[C@H]([NH3+])[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000001713469	557282297	/nfs/dbraw/zinc/28/22/97/557282297.db2.gz	SXHOGQAHZPCOBU-XFKSJGNHSA-N	1	0	421.471	1.625	40	30		HDEBRO
CO[C@H]1OC[C@@H]([NH3+])[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000004887658	557610170	/nfs/dbraw/zinc/61/01/70/557610170.db2.gz	SXHOGQAHZPCOBU-MLYOOKFZSA-N	1	0	421.471	1.625	40	30		HDEBRO
C[NH+](C)C[C@H]1[C@H]2CCCC[C@@H]2O[C@H]1C(=O)NCCOc1ccc(C(=O)NO)cc1	ZINC000521205740	571315319	/nfs/dbraw/zinc/31/53/19/571315319.db2.gz	CVOZWGSZHNFOMH-YDZRNGNQSA-N	1	0	405.495	1.436	40	30		HDEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000036034683	518878603	/nfs/dbraw/zinc/87/86/03/518878603.db2.gz	IINZGVRPGZAYQZ-OKFYXZINSA-N	1	0	401.466	1.860	40	30		HDEBRO
NC(=[NH2+])NN=C1C(=O)N(C2CCCCCC2)C(=O)C1C(=O)NC1CCCCCC1	ZINC000008655369	557798834	/nfs/dbraw/zinc/79/88/34/557798834.db2.gz	RDEOSVVENMRHMV-UBFADLBMSA-N	1	0	404.515	1.372	40	30		HDEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000100157137	569012600	/nfs/dbraw/zinc/01/26/00/569012600.db2.gz	IINZGVRPGZAYQZ-ZHNFZGJGSA-N	1	0	401.466	1.860	40	30		HDEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(CCOCCO)CC4)[C@@H]3C[C@H]12	ZINC000022792266	518660697	/nfs/dbraw/zinc/66/06/97/518660697.db2.gz	DCMSSKJGUVGMJI-QBRBXANFSA-N	1	0	406.567	1.927	40	30		HDEBRO
C[NH+](C)CCCC(=O)N1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135003	569386288	/nfs/dbraw/zinc/38/62/88/569386288.db2.gz	OEGVTVXPEAFMNA-WIYYLYMNSA-N	1	0	401.511	1.484	40	30		HDEBRO
CC[NH+](CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575424620	569026744	/nfs/dbraw/zinc/02/67/44/569026744.db2.gz	URHDTVWQEAZHAB-KRWDZBQOSA-N	1	0	413.565	1.468	40	30		HDEBRO
CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H]3[C@@H]5O)[C@H](CC)[C@H]2O	ZINC000100767958	569069870	/nfs/dbraw/zinc/06/98/70/569069870.db2.gz	HCECXNKBMVAQIW-HNWHQBHDSA-N	1	0	413.538	1.632	40	30		HDEBRO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000036619648	526268170	/nfs/dbraw/zinc/26/81/70/526268170.db2.gz	LENHWHUZTOUBSE-GOSISDBHSA-N	1	0	411.414	1.755	40	30		HDEBRO
C[NH+](C)CCCC(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135000	569386284	/nfs/dbraw/zinc/38/62/84/569386284.db2.gz	OEGVTVXPEAFMNA-GHTZIAJQSA-N	1	0	401.511	1.484	40	30		HDEBRO
C[O+]=NN(O)CC(=O)N1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000100219021	522738235	/nfs/dbraw/zinc/73/82/35/522738235.db2.gz	YIZURMZXIUWNTO-UZYVYHOESA-N	1	0	410.374	1.410	40	30		HDEBRO
CO[C@H]1OC[C@H]([NH3+])[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000004887662	557610093	/nfs/dbraw/zinc/61/00/93/557610093.db2.gz	SXHOGQAHZPCOBU-GNBUJSLZSA-N	1	0	421.471	1.625	40	30		HDEBRO
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)CC1	ZINC000059489990	568707939	/nfs/dbraw/zinc/70/79/39/568707939.db2.gz	MVNWQPVBNPSWIO-UHFFFAOYSA-N	1	0	410.500	1.024	40	30		HDEBRO
C[NH+](C)C[C@@H]1[C@H](C(=O)NCCOc2ccc(C(=O)NO)cc2)O[C@@H]2CCCC[C@H]21	ZINC000521205738	571315255	/nfs/dbraw/zinc/31/52/55/571315255.db2.gz	CVOZWGSZHNFOMH-INDMIFKZSA-N	1	0	405.495	1.436	40	30		HDEBRO
COc1c2c(cc3c1[C@@H](C(=O)Nc1cccc(C)c1)[N+](C)(CC(N)=O)CC3)OCO2	ZINC000001828872	521884918	/nfs/dbraw/zinc/88/49/18/521884918.db2.gz	FNKMRJKLRPWELI-UBDBMELISA-O	1	0	412.466	1.900	40	30		HDEBRO
CO[C@H]1OC[C@@H]([NH3+])[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	ZINC000004887660	557610125	/nfs/dbraw/zinc/61/01/25/557610125.db2.gz	SXHOGQAHZPCOBU-RMJJICAUSA-N	1	0	421.471	1.625	40	30		HDEBRO
COCCNC(=O)c1nnc2n1CC1(CC2)CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000306140336	569386290	/nfs/dbraw/zinc/38/62/90/569386290.db2.gz	UQIJVUVOYPCHBV-UHFFFAOYSA-N	1	0	408.506	1.755	40	30		HDEBRO
Cn1ccnc1C(=O)NC[C@H]1CC2(CC[NH+](Cc3ccc(OCC#N)cc3)CC2)O1	ZINC000306139850	568901637	/nfs/dbraw/zinc/90/16/37/568901637.db2.gz	UCEWPESQVCBIKI-LJQANCHMSA-N	1	0	409.490	1.876	40	30		HDEBRO
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(CCOCCO)CC4)[C@@H]3C[C@@H]12	ZINC000022792172	518660994	/nfs/dbraw/zinc/66/09/94/518660994.db2.gz	DCMSSKJGUVGMJI-FPQOSCNCSA-N	1	0	406.567	1.927	40	30		HDEBRO
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(CCOCCO)CC4)[C@@H]3C[C@H]12	ZINC000022792178	518661063	/nfs/dbraw/zinc/66/10/63/518661063.db2.gz	DCMSSKJGUVGMJI-IIDPUWFRSA-N	1	0	406.567	1.927	40	30		HDEBRO
C[N@H+](CCc1ccccc1)C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O	ZINC000514288742	560034154	/nfs/dbraw/zinc/03/41/54/560034154.db2.gz	BKIQHWVOHFPJNM-PCCBWWKXSA-N	1	0	415.515	1.139	40	30	biogenic,in-vitro	HDEBRO
Cc1cc(N2CCOCC2)c([P+](C)(N2CCOCC2)N2CCOCC2)cc1C	ZINC000005330551	568985872	/nfs/dbraw/zinc/98/58/72/568985872.db2.gz	XKTCNLOCUPOGPY-UHFFFAOYSA-N	1	0	408.503	1.907	40	30		HDEBRO
C[NH+](C)CCCC(=O)N1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135001	569386267	/nfs/dbraw/zinc/38/62/67/569386267.db2.gz	OEGVTVXPEAFMNA-NQIIRXRSSA-N	1	0	401.511	1.484	40	30		HDEBRO
Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H]([NH2+]Cc3cccc(C#N)c3)[C@@H]2O)cc1	ZINC000077264819	291198901	/nfs/dbraw/zinc/19/89/01/291198901.db2.gz	YEURVEOCJWWXHP-AQNXPRMDSA-N	1	0	401.488	1.063	40	30	biogenic,in-vitro	HDEBRO
COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(N=NC(C)C)nn2)cc1OC	ZINC000031561744	523973896	/nfs/dbraw/zinc/97/38/96/523973896.db2.gz	HLUGSJZJQJZYAE-INIZCTEOSA-N	1	0	403.483	1.874	40	30	in-man	HDEBRO
CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N=NC3C[NH+]4CCC3CC4)c2)CC1	ZINC000015277168	558730080	/nfs/dbraw/zinc/73/00/80/558730080.db2.gz	DTSYBKBXXLCFGP-JZJYNLBNSA-N	1	0	422.511	1.170	40	30		HDEBRO
C=CCOC[C@@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000022805107	121036023	/nfs/dbraw/zinc/03/60/23/121036023.db2.gz	UTYHOOZDMROSAN-IBGZPJMESA-N	1	0	423.513	1.617	40	30		HDEBRO
CC[NH+](CC)CCOc1ccc(CN=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)cc1	ZINC000005424089	557653060	/nfs/dbraw/zinc/65/30/60/557653060.db2.gz	OQYWEYDUXUVDNG-FYJGNVAPSA-N	1	0	413.482	1.127	40	30		HDEBRO
CC[NH+](CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575424621	569026756	/nfs/dbraw/zinc/02/67/56/569026756.db2.gz	URHDTVWQEAZHAB-QGZVFWFLSA-N	1	0	413.565	1.468	40	30		HDEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000036034682	518879099	/nfs/dbraw/zinc/87/90/99/518879099.db2.gz	IINZGVRPGZAYQZ-TYZOXTDXSA-N	1	0	401.466	1.860	40	30		HDEBRO
C=CCN1c2ccccc2[C@]2([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000100157131	569012604	/nfs/dbraw/zinc/01/26/04/569012604.db2.gz	IINZGVRPGZAYQZ-QLBZUPSYSA-N	1	0	401.466	1.860	40	30		HDEBRO