smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cccc(Cn2cc(C3CC[NH+](Cc4cccc(C#N)c4)CC3)cn2)c1	ZINC000058327604	205172258	/nfs/dbraw/zinc/17/22/58/205172258.db2.gz	RPWFOIAIBBNNHP-UHFFFAOYSA-N	1	0	381.483	4.054	10	30		GIEERO
C[N@@H+]1CCC[C@H]1CCNc1nc2ccc(NC(=N)c3cccs3)cc2s1	ZINC000083317892	523845899	/nfs/dbraw/zinc/84/58/99/523845899.db2.gz	DTHJEOKOWDOEHO-AWEZNQCLSA-N	1	0	385.562	4.291	10	30		GIEERO
CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)CC(=O)Nc1ccccc1C	ZINC000249712862	717165095	/nfs/dbraw/zinc/16/50/95/717165095.db2.gz	YWIVNECBPAXMCY-RUZDIDTESA-O	1	0	380.468	4.201	10	30		GIEERO
COc1ccc(-c2c[n+](CC(=O)Nc3cccc4ccccc43)c3n2CCC3)cc1	ZINC000006846166	204214829	/nfs/dbraw/zinc/21/48/29/204214829.db2.gz	QVNJJWNSUYDQAE-UHFFFAOYSA-O	1	0	398.486	4.189	10	30		GIEERO
[NH2+]=C(NOC(=O)C=Cc1ccccc1)c1ccc(OCc2ccccc2F)cc1	ZINC000020508594	526806620	/nfs/dbraw/zinc/80/66/20/526806620.db2.gz	QTDHXBCLESWEGV-XNTDXEJSSA-N	1	0	390.414	4.282	10	30		GIEERO
Cc1cc2c(cc1C)[N@+](CC(=O)NC1CCOCC1)([C@H](C)c1ccccc1)C=N2	ZINC000246072160	717164172	/nfs/dbraw/zinc/16/41/72/717164172.db2.gz	CWPMYMYOTXXYHM-WINIVTDRSA-O	1	0	392.523	4.341	10	30		GIEERO
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@H]4OCC[N@@H+]4C5)[C@@H]3CC2)[C@@H]1OC(C)=O	ZINC000056871278	291135048	/nfs/dbraw/zinc/13/50/48/291135048.db2.gz	YHPDTHOCMSACJY-GHLDWZHFSA-N	1	0	385.548	4.149	10	30	biogenic,in-vitro	GIEERO
CCOc1ccc(C(=O)C[N+]2=C3CCCCCN3[C@H](c3ccccc3)C2)cc1	ZINC000003304924	520888698	/nfs/dbraw/zinc/88/86/98/520888698.db2.gz	SWDHOXFESNXTHV-QFIPXVFZSA-N	1	0	377.508	4.310	10	30		GIEERO
COc1cc2c(cc1OC)C(=O)/C(=C/C1=CC[N@H+](Cc3ccccc3)CC1)C2	ZINC000095079945	523021973	/nfs/dbraw/zinc/02/19/73/523021973.db2.gz	COHPXOXOTGQWNU-UDWIEESQSA-N	1	0	375.468	4.201	10	30		GIEERO
CCOc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1	ZINC000006946100	528386256	/nfs/dbraw/zinc/38/62/56/528386256.db2.gz	IETIYZKLAVOUJX-UHFFFAOYSA-N	1	0	381.883	4.324	10	30		GIEERO
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)C[N+](C)(C)C1CCCC1	ZINC000029414038	717118298	/nfs/dbraw/zinc/11/82/98/717118298.db2.gz	UVPOEJAKUOPKED-UHFFFAOYSA-O	1	0	391.513	4.142	10	30		GIEERO
[NH2+]=C(NOC(=O)C=Cc1ccccc1)c1ccc(OCc2ccc(F)cc2)cc1	ZINC000020508592	526807041	/nfs/dbraw/zinc/80/70/41/526807041.db2.gz	HZGRHCPOOYRPPM-OVCLIPMQSA-N	1	0	390.414	4.282	10	30		GIEERO
CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@@H](C)[N+](C)(C)C1CCCC1	ZINC000029415898	717119304	/nfs/dbraw/zinc/11/93/04/717119304.db2.gz	PVCBUIMUJUMRQS-CYBMUJFWSA-O	1	0	379.546	4.148	10	30		GIEERO
COc1cc2c(cc1OC)C(=O)/C(=C\[C@@H]1C=C[N@@H+](Cc3ccccc3)CC1)C2	ZINC000103534584	523022154	/nfs/dbraw/zinc/02/21/54/523022154.db2.gz	WLSNYMMGEMGEKW-SYERDGIWSA-N	1	0	375.468	4.405	10	30	in-vitro	GIEERO
Cc1ccc(C2=NN(C(=O)C[N+](C)(C)C3CCCC3)[C@H](c3ccco3)C2)cc1	ZINC000029413896	717118597	/nfs/dbraw/zinc/11/85/97/717118597.db2.gz	GZZZAAPVZWYBEJ-NRFANRHFSA-N	1	0	380.512	4.285	10	30		GIEERO
C[N+](C)(CC(=O)Nc1cccc(COCCOc2ccccc2)c1)C1CCCC1	ZINC000055061735	717130530	/nfs/dbraw/zinc/13/05/30/717130530.db2.gz	SYISSFHHVZBBCG-UHFFFAOYSA-O	1	0	397.539	4.240	10	30		GIEERO
CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)CC(=O)Nc1ccccc1F	ZINC000249709063	717165009	/nfs/dbraw/zinc/16/50/09/717165009.db2.gz	SFPZONDMLROAPN-RUZDIDTESA-O	1	0	384.431	4.032	10	30		GIEERO
CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)CC(=O)Nc1ccccc1F	ZINC000249709066	717165181	/nfs/dbraw/zinc/16/51/81/717165181.db2.gz	SFPZONDMLROAPN-VWLOTQADSA-O	1	0	384.431	4.032	10	30		GIEERO
C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21	ZINC000043721833	209094982	/nfs/dbraw/zinc/09/49/82/209094982.db2.gz	NSBRKSWSLRQPJW-LDHQQMMRSA-N	1	0	396.487	4.354	10	30		GIEERO
CCCCCCCCOC[C@H](O)C[NH2+]Cc1ccc(Br)s1	ZINC000103323095	520041982	/nfs/dbraw/zinc/04/19/82/520041982.db2.gz	KUUXXRCTPSHEHK-CQSZACIVSA-N	1	0	378.376	4.338	10	30		GIEERO
CC[NH+](CC)CC#CC(C)(C)OC(=O)[C@](O)(c1ccccc1)C1CCCCC1	ZINC000005846274	520568228	/nfs/dbraw/zinc/56/82/28/520568228.db2.gz	DMEPDNFRHUGNPT-DEOSSOPVSA-N	1	0	385.548	4.122	10	30	in-man	GIEERO
CN1C(=[NH+][C@@H](CO)Cc2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1	ZINC000035907579	523672301	/nfs/dbraw/zinc/67/23/01/523672301.db2.gz	RAFFEHDNCQXIQG-DSITVLBTSA-N	1	0	399.538	4.306	10	30		GIEERO
C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21	ZINC000002041225	570252411	/nfs/dbraw/zinc/25/24/11/570252411.db2.gz	NSBRKSWSLRQPJW-AJAKECSLSA-N	1	0	396.487	4.354	10	30	in-man	GIEERO
CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@H](C)[N+](C)(C)C1CCCC1	ZINC000029415901	717119262	/nfs/dbraw/zinc/11/92/62/717119262.db2.gz	PVCBUIMUJUMRQS-ZDUSSCGKSA-O	1	0	379.546	4.148	10	30		GIEERO
CC(=O)N(Cc1ccsc1)[C@H]1CC12CC[NH+](Cc1cc(C#N)cs1)CC2	ZINC000548677665	570912891	/nfs/dbraw/zinc/91/28/91/570912891.db2.gz	GUNSXFZORBCTJE-IBGZPJMESA-N	1	0	385.558	4.084	10	30		GIEERO
CC(=O)N(Cc1ccsc1)[C@H]1CC12CC[NH+](Cc1ccc(C#N)cc1)CC2	ZINC000275647676	570697683	/nfs/dbraw/zinc/69/76/83/570697683.db2.gz	KLTZMZISEPVSOL-NRFANRHFSA-N	1	0	379.529	4.023	10	30		GIEERO
C=CC[NH+]1CCC2(CN(C(=O)c3cccc(F)c3F)c3ccc(F)cc32)CC1	ZINC000013982478	209165659	/nfs/dbraw/zinc/16/56/59/209165659.db2.gz	VLMWDVNSHVIKSV-UHFFFAOYSA-N	1	0	386.417	4.284	10	30		GIEERO
C=CCc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(OC)c1OCC	ZINC000013731189	519132278	/nfs/dbraw/zinc/13/22/78/519132278.db2.gz	LILRPQBLMRLILQ-UHFFFAOYSA-N	1	0	385.504	4.172	10	30		GIEERO
CC[NH+](CC)CC#CC(C)(C)OC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000003775048	520569038	/nfs/dbraw/zinc/56/90/38/520569038.db2.gz	DMEPDNFRHUGNPT-XMMPIXPASA-N	1	0	385.548	4.122	10	30	in-man	GIEERO
C=CC[N@@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000536952866	570470178	/nfs/dbraw/zinc/47/01/78/570470178.db2.gz	HRTYGRGSKCONAB-VWLOTQADSA-N	1	0	386.539	4.047	10	30		GIEERO
CCOc1ccc(C(=O)C[N+]2=C3CCCCCN3[C@@H](c3ccccc3)C2)cc1	ZINC000003304923	520889666	/nfs/dbraw/zinc/88/96/66/520889666.db2.gz	SWDHOXFESNXTHV-JOCHJYFZSA-N	1	0	377.508	4.310	10	30		GIEERO
CC(=O)N(Cc1ccsc1)[C@@H]1CC12CC[NH+](Cc1cc(C#N)cs1)CC2	ZINC000548677666	570912987	/nfs/dbraw/zinc/91/29/87/570912987.db2.gz	GUNSXFZORBCTJE-LJQANCHMSA-N	1	0	385.558	4.084	10	30		GIEERO
Cc1ccc(C2=NN(C(=O)C[N+](C)(C)C3CCCC3)[C@@H](c3ccco3)C2)cc1	ZINC000029413895	717118430	/nfs/dbraw/zinc/11/84/30/717118430.db2.gz	GZZZAAPVZWYBEJ-OAQYLSRUSA-N	1	0	380.512	4.285	10	30		GIEERO
Cc1cc(C)c(C)c(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)c(Cl)c2)c1	ZINC000017083975	524246575	/nfs/dbraw/zinc/24/65/75/524246575.db2.gz	RXTRNKAXGWPHEC-UHFFFAOYSA-N	1	0	395.286	4.356	10	30		GIEERO
CCOc1ccc(Cc2nc3cc(C#N)ccc3n2CC[NH+](CC)CC)cc1	ZINC000002018783	209344088	/nfs/dbraw/zinc/34/40/88/209344088.db2.gz	SMNJGNKSTXLJSY-UHFFFAOYSA-N	1	0	376.504	4.239	10	30		GIEERO
CCOC(=O)c1c(CC(C)C)csc1NC(=O)C[N+](C)(C)C1CCCC1	ZINC000029413862	717118412	/nfs/dbraw/zinc/11/84/12/717118412.db2.gz	QNLUKFZANPNBTL-UHFFFAOYSA-O	1	0	381.562	4.081	10	30		GIEERO
CC(=O)N(Cc1ccsc1)[C@@H]1CC12CC[NH+](Cc1ccc(C#N)cc1)CC2	ZINC000275647677	570697950	/nfs/dbraw/zinc/69/79/50/570697950.db2.gz	KLTZMZISEPVSOL-OAQYLSRUSA-N	1	0	379.529	4.023	10	30		GIEERO
COc1cc2c(cc1OC)C(=O)/C(=C\[C@H]1C=C[N@@H+](Cc3ccccc3)CC1)C2	ZINC000103534577	523023019	/nfs/dbraw/zinc/02/30/19/523023019.db2.gz	WLSNYMMGEMGEKW-BRLDDBHUSA-N	1	0	375.468	4.405	10	30	in-vitro	GIEERO
CC(=O)N(Cc1ccsc1)[C@@H]1CC12CC[NH+](Cc1ccc(C#N)s1)CC2	ZINC000275611934	570697126	/nfs/dbraw/zinc/69/71/26/570697126.db2.gz	IXBPDBDQVXWNRP-LJQANCHMSA-N	1	0	385.558	4.084	10	30		GIEERO
CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1	ZINC000038613478	717126329	/nfs/dbraw/zinc/12/63/29/717126329.db2.gz	NPWCCXQDRMJUDL-GHVJWSGMSA-N	1	0	381.460	4.414	10	30		GIEERO
Cc1cc2c(cc1C)[N@@+](CC(=O)NC1CCOCC1)([C@@H](C)c1ccccc1)C=N2	ZINC000246072148	717164225	/nfs/dbraw/zinc/16/42/25/717164225.db2.gz	CWPMYMYOTXXYHM-UZTOHYMASA-O	1	0	392.523	4.341	10	30		GIEERO
Cc1cc2c(cc1C)[N@@+](CC(=O)NC1CCOCC1)([C@H](C)c1ccccc1)C=N2	ZINC000246072175	717164273	/nfs/dbraw/zinc/16/42/73/717164273.db2.gz	CWPMYMYOTXXYHM-XHCCPWGMSA-O	1	0	392.523	4.341	10	30		GIEERO
CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)CC(=O)Nc1ccccc1C	ZINC000249712863	717165163	/nfs/dbraw/zinc/16/51/63/717165163.db2.gz	YWIVNECBPAXMCY-VWLOTQADSA-O	1	0	380.468	4.201	10	30		GIEERO
C=CC[N@@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000675058473	570903164	/nfs/dbraw/zinc/90/31/64/570903164.db2.gz	HRTYGRGSKCONAB-RUZDIDTESA-N	1	0	386.539	4.047	10	30		GIEERO
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@H+](CCC)CC1CC1)C2	ZINC000014745360	212100062	/nfs/dbraw/zinc/10/00/62/212100062.db2.gz	QWBYFFLFWDXWQT-HXUWFJFHSA-N	1	0	398.595	4.065	10	30		GIEERO
CCCCCCCCOC[C@@H](O)C[NH2+]Cc1ccc(Br)s1	ZINC000103323096	520041595	/nfs/dbraw/zinc/04/15/95/520041595.db2.gz	KUUXXRCTPSHEHK-AWEZNQCLSA-N	1	0	378.376	4.338	10	30		GIEERO
COc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCCCC3)cc1	ZINC000027526009	523593758	/nfs/dbraw/zinc/59/37/58/523593758.db2.gz	MRNBOHJFEVICAO-UHFFFAOYSA-N	1	0	375.492	4.369	10	30		GIEERO
CC(=O)N(Cc1ccsc1)[C@H]1CC12CC[NH+](Cc1ccc(C#N)s1)CC2	ZINC000275611931	570697223	/nfs/dbraw/zinc/69/72/23/570697223.db2.gz	IXBPDBDQVXWNRP-IBGZPJMESA-N	1	0	385.558	4.084	10	30		GIEERO
Cc1cccc(C)c1NC(=O)C[N+]1(CC(=O)Nc2c(C)cccc2C)CCCC1	ZINC000003642306	717097140	/nfs/dbraw/zinc/09/71/40/717097140.db2.gz	WNQUMAPOMSSDLS-UHFFFAOYSA-O	1	0	394.539	4.108	10	30		GIEERO
Cc1cc2c(cc1C)[N@+](CC(=O)NC1CCOCC1)([C@@H](C)c1ccccc1)C=N2	ZINC000246072135	717164229	/nfs/dbraw/zinc/16/42/29/717164229.db2.gz	CWPMYMYOTXXYHM-PPHZAIPVSA-O	1	0	392.523	4.341	10	30		GIEERO