smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CC(=O)CC(C)(C)[NH+]1CC1	1667844	342955943	/nfs/dbraw/zinc/95/59/43/342955943.db2.gz	NJTORFHKAJIBAG-UHFFFAOYSA-N	1	2	181.279	2.006	40	30		AEEBLO
C#Cc1ccc2[nH+]c(NC)ccc2c1	261507889	166043238	/nfs/dbraw/zinc/04/32/38/166043238.db2.gz	NHTPYROHUBVINY-UHFFFAOYSA-N	1	2	182.226	2.258	40	30		AEEBLO
C(\Nc1cccnc1)=[NH+]/c1cccnc1	5590646	166046946	/nfs/dbraw/zinc/04/69/46/166046946.db2.gz	BUULFMPFKKBWSF-UHFFFAOYSA-N	1	2	198.229	2.249	40	30		AEEBLO
C=C(/C=[NH+]/CCCC)OCC	5417579	166110823	/nfs/dbraw/zinc/11/08/23/166110823.db2.gz	RSJHCKRBXIFHHN-CSKARUKUSA-N	1	2	155.241	2.408	40	30		AEEBLO
C=C(/C=[NH+]/CCCC)OC	5711432	166110966	/nfs/dbraw/zinc/11/09/66/166110966.db2.gz	SYMGPSVPGXLLNH-VQHVLOKHSA-N	1	2	141.214	2.017	40	30		AEEBLO
C=C(C)C/[NH+]=C/[C@@H]1CCC=CO1	17301795	166113581	/nfs/dbraw/zinc/11/35/81/166113581.db2.gz	SPZWPMIMBHOWKX-NGPGYTDTSA-N	1	2	165.236	2.326	40	30		AEEBLO
C=C(C)C/[NH+]=C\[C@H]1CCC=CO1	104361580	166113936	/nfs/dbraw/zinc/11/39/36/166113936.db2.gz	SPZWPMIMBHOWKX-UBYNWHESSA-N	1	2	165.236	2.326	40	30		AEEBLO
C=C(C)C/[NH+]=C/[C@H]1CCC=CO1	17301797	166114318	/nfs/dbraw/zinc/11/43/18/166114318.db2.gz	SPZWPMIMBHOWKX-MXBGMFSPSA-N	1	2	165.236	2.326	40	30		AEEBLO
C=C(C)C/[NH+]=C\[C@@H]1CCC=CO1	104361577	166115149	/nfs/dbraw/zinc/11/51/49/166115149.db2.gz	SPZWPMIMBHOWKX-DFYQSJSGSA-N	1	2	165.236	2.326	40	30		AEEBLO
C=C(C)C[NH+](CCC#N)CC(=C)C	1689548	166120720	/nfs/dbraw/zinc/12/07/20/166120720.db2.gz	IYYUHXBWWJTIGJ-UHFFFAOYSA-N	1	2	178.279	2.354	40	30		AEEBLO
C=C(Cl)C[NH2+]CC(=C)Cl	31629214	166135536	/nfs/dbraw/zinc/13/55/36/166135536.db2.gz	LNGRWXHRNYWIHW-UHFFFAOYSA-N	1	2	166.051	2.081	40	30		AEEBLO
CC(C)(C#N)[NH2+]C1CCCCC1	20177656	166342055	/nfs/dbraw/zinc/34/20/55/166342055.db2.gz	BEZHOMANQFCBNG-UHFFFAOYSA-N	1	2	166.268	2.211	40	30		AEEBLO
CC(C)[C@@H](CO)/[NH+]=C/c1ccccc1	34414605	166575853	/nfs/dbraw/zinc/57/58/53/166575853.db2.gz	OGQZBDRRMKWHTQ-FMNNIJNLSA-N	1	2	191.274	2.122	40	30		AEEBLO
CCCNc1cc(C)c(/C=N/O)c[nH+]1	72223197	167004553	/nfs/dbraw/zinc/00/45/53/167004553.db2.gz	QVRVYHGMEKJIGL-NTUHNPAUSA-N	1	2	193.250	2.020	40	30		AEEBLO
CCCNc1ccc(/C=N/O)c(C)[nH+]1	72224240	167005166	/nfs/dbraw/zinc/00/51/66/167005166.db2.gz	FBPFZNAMDRJDQF-KPKJPENVSA-N	1	2	193.250	2.020	40	30		AEEBLO
CCCNc1[nH+]cc(/C=N/O)cc1C	72222161	167008550	/nfs/dbraw/zinc/00/85/50/167008550.db2.gz	QLBYMZBELPMYHX-NTUHNPAUSA-N	1	2	193.250	2.020	40	30		AEEBLO
CCOCC/[NH+]=C/c1ccccc1	82169983	167383537	/nfs/dbraw/zinc/38/35/37/167383537.db2.gz	XHEJRWHFKJRDKZ-ZRDIBKRKSA-N	1	2	177.247	2.142	40	30		AEEBLO
CS/[NH+]=C(/c1ccccc1)N(C)C	12433090	168296536	/nfs/dbraw/zinc/29/65/36/168296536.db2.gz	CVUAGUOPXDUXOC-KHPPLWFESA-N	1	2	194.303	2.273	40	30		AEEBLO
CS/[NH+]=C(\c1ccccc1)N(C)C	104239514	168296688	/nfs/dbraw/zinc/29/66/88/168296688.db2.gz	CVUAGUOPXDUXOC-ZHACJKMWSA-N	1	2	194.303	2.273	40	30		AEEBLO
[NH2+]=C(Nc1ccccc1)c1ccccn1	6578394	169132192	/nfs/dbraw/zinc/13/21/92/169132192.db2.gz	CGJZRCVTGPYFOW-UHFFFAOYSA-N	1	2	197.241	2.119	40	30		AEEBLO
CC(C)[NH2+]C=C[C@](C)(O)C(F)(F)F	33369425	171050629	/nfs/dbraw/zinc/05/06/29/171050629.db2.gz	DZFMFTPFIJTRNH-FWVBMKIOSA-N	1	2	197.200	2.169	40	30		AEEBLO
CC(C)[NH2+]C=C[C@@](C)(O)C(F)(F)F	33369424	171050660	/nfs/dbraw/zinc/05/06/60/171050660.db2.gz	DZFMFTPFIJTRNH-XIBZQWRXSA-N	1	2	197.200	2.169	40	30		AEEBLO
C/C=C\C(=[NH+]\CCC)OC	71785410	171065223	/nfs/dbraw/zinc/06/52/23/171065223.db2.gz	ZVOXMNJVGYVKJL-KDAARUEYSA-N	1	2	141.214	2.017	40	30		AEEBLO
C#Cc1cccc(NCc2[nH]cc[nH+]2)c1	49714449	171192955	/nfs/dbraw/zinc/19/29/55/171192955.db2.gz	HQXMLLCKWLYBMU-UHFFFAOYSA-N	1	2	197.241	2.003	40	30		AEEBLO
Cc1ccc2[nH]c(CCS)[nH+]c2c1	4775700	342995220	/nfs/dbraw/zinc/99/52/20/342995220.db2.gz	BXHJSFOJMVMXSH-UHFFFAOYSA-N	1	2	192.287	2.344	40	30		AEEBLO
Cc1ccc2[nH+]c(CCS)[nH]c2c1	4775700	342995221	/nfs/dbraw/zinc/99/52/21/342995221.db2.gz	BXHJSFOJMVMXSH-UHFFFAOYSA-N	1	2	192.287	2.344	40	30		AEEBLO
CN1CCS/C1=[NH+]\c1ccccc1	5719820	343007271	/nfs/dbraw/zinc/00/72/71/343007271.db2.gz	GACCHRZLNADJNW-KHPPLWFESA-N	1	2	192.287	2.353	40	30		AEEBLO
Cc1[nH+]c(-c2ccccc2)[nH]c1CC#N	11616912	343022949	/nfs/dbraw/zinc/02/29/49/343022949.db2.gz	OTRQRKIYHATFKM-UHFFFAOYSA-N	1	2	197.241	2.451	40	30	in-man	AEEBLO
Cc1cc(/C=N/O)c[nH+]c1NC(C)C	72221954	343565246	/nfs/dbraw/zinc/56/52/46/343565246.db2.gz	JJGCAPIPJYZIFB-WUXMJOGZSA-N	1	2	193.250	2.018	40	30		AEEBLO
Cc1cc(NC(C)C)[nH+]cc1/C=N/O	72222993	343565650	/nfs/dbraw/zinc/56/56/50/343565650.db2.gz	PLAPWGDLPLMSSE-WUXMJOGZSA-N	1	2	193.250	2.018	40	30		AEEBLO
Cc1[nH+]c(NC(C)C)ccc1/C=N/O	72224035	343566156	/nfs/dbraw/zinc/56/61/56/343566156.db2.gz	KZRAGPOSZIQPCI-IZZDOVSWSA-N	1	2	193.250	2.018	40	30		AEEBLO
Cc1[nH]c2cc(C#N)c(Cl)cc2[nH+]1	78373802	343582737	/nfs/dbraw/zinc/58/27/37/343582737.db2.gz	XOOFYBFSCHYOGW-UHFFFAOYSA-N	1	2	191.621	2.396	40	30		AEEBLO
CC(C)[C@H](CO)/[NH+]=C/c1ccccc1	82169998	343595925	/nfs/dbraw/zinc/59/59/25/343595925.db2.gz	OGQZBDRRMKWHTQ-OXBCTQFSSA-N	1	2	191.274	2.122	40	30		AEEBLO
CN1CCC/C1=[NH+]/c1ccccc1C#N	100494694	343717842	/nfs/dbraw/zinc/71/78/42/343717842.db2.gz	ZWJUPCATLCSTCO-OWBHPGMISA-N	1	2	199.257	2.314	40	30		AEEBLO
C[N@H+](CC#N)C1CCC(F)(F)CC1	306927337	351975120	/nfs/dbraw/zinc/97/51/20/351975120.db2.gz	TWMCIOQSCWNZAE-UHFFFAOYSA-N	1	2	188.221	2.020	40	30		AEEBLO
C[N@@H+](CC#N)C1CCC(F)(F)CC1	306927337	351975122	/nfs/dbraw/zinc/97/51/22/351975122.db2.gz	TWMCIOQSCWNZAE-UHFFFAOYSA-N	1	2	188.221	2.020	40	30		AEEBLO
N#CC[C@H]1CC[N@@H+]1Cc1ccccc1	83317319	526482040	/nfs/dbraw/zinc/48/20/40/526482040.db2.gz	GMRFUVODBZLFPW-LBPRGKRZSA-N	1	2	186.258	2.175	40	30		AEEBLO
N#CC[C@H]1CC[N@H+]1Cc1ccccc1	83317319	526482042	/nfs/dbraw/zinc/48/20/42/526482042.db2.gz	GMRFUVODBZLFPW-LBPRGKRZSA-N	1	2	186.258	2.175	40	30		AEEBLO
N/C(CCc1ccccc1Cl)=[NH+]\O	104461530	526812277	/nfs/dbraw/zinc/81/22/77/526812277.db2.gz	HGGNEVNCWCICOX-UHFFFAOYSA-N	1	2	198.653	2.019	40	30		AEEBLO