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]1CN(CC[NH3+])C[C@H]1CC[NH3+]	903499186	582625129	/nfs/dbraw/zinc/62/51/29/582625129.db2.gz	IRIYIIJWADUUNJ-RKDXNWHRSA-N	2	3	171.288	-0.138	10	0		ABAEHP
[NH3+][C@@H]1CNCC[C@@H]1[C@@H]1CCC[NH2+]C1	757215812	582952884	/nfs/dbraw/zinc/95/28/84/582952884.db2.gz	OBEMFOZLFKAZFR-OPRDCNLKSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNC[C@@H](C2CC[NH2+]CC2)C1	757219411	582952938	/nfs/dbraw/zinc/95/29/38/582952938.db2.gz	XAHJVNLIROVRCM-UWVGGRQHSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNC[C@H]([C@@H]2CCC[NH2+]C2)C1	757218180	582952966	/nfs/dbraw/zinc/95/29/66/582952966.db2.gz	UFIBSJLRMWTNMQ-BBBLOLIVSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNC[C@@H]([C@@H]2CCC[NH2+]C2)C1	757218182	582952983	/nfs/dbraw/zinc/95/29/83/582952983.db2.gz	UFIBSJLRMWTNMQ-UTLUCORTSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@H]1CNC[C@@H](C2CC[NH2+]CC2)C1	757219412	582952996	/nfs/dbraw/zinc/95/29/96/582952996.db2.gz	XAHJVNLIROVRCM-VHSXEESVSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNCC[C@H]1[C@@H]1CCC[NH2+]C1	757215753	582953196	/nfs/dbraw/zinc/95/31/96/582953196.db2.gz	OBEMFOZLFKAZFR-KXUCPTDWSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNC[C@@H]([C@H]2CCC[NH2+]C2)C1	757218181	582953419	/nfs/dbraw/zinc/95/34/19/582953419.db2.gz	UFIBSJLRMWTNMQ-GUBZILKMSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNCC[C@H]1[C@H]1CCC[NH2+]C1	757215806	582953432	/nfs/dbraw/zinc/95/34/32/582953432.db2.gz	OBEMFOZLFKAZFR-LPEHRKFASA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CCNC[C@@H]1[C@@H]1CCC[NH2+]C1	757218116	582953444	/nfs/dbraw/zinc/95/34/44/582953444.db2.gz	SZHDABBOHOSLOF-OPRDCNLKSA-N	2	3	183.299	-0.077	10	0		ABAEHP
N[C@@H]1CC[NH2+]C[C@@H]1[C@@H]1CCC[NH2+]C1	757218116	582953446	/nfs/dbraw/zinc/95/34/46/582953446.db2.gz	SZHDABBOHOSLOF-OPRDCNLKSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNCC[C@@H]1[C@H]1CCC[NH2+]C1	757215752	582953567	/nfs/dbraw/zinc/95/35/67/582953567.db2.gz	OBEMFOZLFKAZFR-IVZWLZJFSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNC[C@H](C2CC[NH2+]CC2)C1	757219427	582953580	/nfs/dbraw/zinc/95/35/80/582953580.db2.gz	XAHJVNLIROVRCM-ZJUUUORDSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CCNC[C@H]1[C@H]1CCC[NH2+]C1	757218115	582953880	/nfs/dbraw/zinc/95/38/80/582953880.db2.gz	SZHDABBOHOSLOF-LPEHRKFASA-N	2	3	183.299	-0.077	10	0		ABAEHP
N[C@@H]1CC[NH2+]C[C@H]1[C@H]1CCC[NH2+]C1	757218115	582953884	/nfs/dbraw/zinc/95/38/84/582953884.db2.gz	SZHDABBOHOSLOF-LPEHRKFASA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CCNC[C@@H]1[C@H]1CCC[NH2+]C1	757218113	582953915	/nfs/dbraw/zinc/95/39/15/582953915.db2.gz	SZHDABBOHOSLOF-IVZWLZJFSA-N	2	3	183.299	-0.077	10	0		ABAEHP
N[C@@H]1CC[NH2+]C[C@@H]1[C@H]1CCC[NH2+]C1	757218113	582953918	/nfs/dbraw/zinc/95/39/18/582953918.db2.gz	SZHDABBOHOSLOF-IVZWLZJFSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CCNC[C@H]1[C@@H]1CCC[NH2+]C1	757218114	582954104	/nfs/dbraw/zinc/95/41/04/582954104.db2.gz	SZHDABBOHOSLOF-KXUCPTDWSA-N	2	3	183.299	-0.077	10	0		ABAEHP
N[C@@H]1CC[NH2+]C[C@H]1[C@@H]1CCC[NH2+]C1	757218114	582954106	/nfs/dbraw/zinc/95/41/06/582954106.db2.gz	SZHDABBOHOSLOF-KXUCPTDWSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@H]1CNC[C@H](C2CC[NH2+]CC2)C1	757219410	582954693	/nfs/dbraw/zinc/95/46/93/582954693.db2.gz	XAHJVNLIROVRCM-NXEZZACHSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNC[C@H]([C@H]2CCC[NH2+]C2)C1	757218177	582954896	/nfs/dbraw/zinc/95/48/96/582954896.db2.gz	UFIBSJLRMWTNMQ-AEJSXWLSSA-N	2	3	183.299	-0.077	10	0		ABAEHP
C[C@@H](CN)C[NH2+]CCCC[NH3+]	95565125	168343498	/nfs/dbraw/zinc/34/34/98/168343498.db2.gz	NDADYLNGNPBONW-QMMMGPOBSA-N	2	3	159.277	-0.090	10	0		ABAEHP
NCC(C[NH3+])CCC[NH3+]	38301402	169180561	/nfs/dbraw/zinc/18/05/61/169180561.db2.gz	YCTDFXJXMMLHJY-UHFFFAOYSA-N	2	3	131.223	-0.741	10	0		ABAEHP
N[C@H](C[NH3+])CCCC[NH3+]	34354471	169181879	/nfs/dbraw/zinc/18/18/79/169181879.db2.gz	RPDQDBRTJIPWMJ-LURJTMIESA-N	2	3	131.223	-0.599	10	0		ABAEHP
N[C@@H](C[NH3+])CCCC[NH3+]	34354473	169182873	/nfs/dbraw/zinc/18/28/73/169182873.db2.gz	RPDQDBRTJIPWMJ-ZCFIWIBFSA-N	2	3	131.223	-0.599	10	0		ABAEHP
NCC[C@@H]([NH3+])CCC[NH3+]	5113907	169184994	/nfs/dbraw/zinc/18/49/94/169184994.db2.gz	AXEYWFGSQDLHDX-LURJTMIESA-N	2	3	131.223	-0.599	10	0		ABAEHP
NCC[C@H]([NH3+])CCC[NH3+]	5113942	169185054	/nfs/dbraw/zinc/18/50/54/169185054.db2.gz	AXEYWFGSQDLHDX-ZCFIWIBFSA-N	2	3	131.223	-0.599	10	0		ABAEHP
[NH3+]C/C=C\CNCCC[NH3+]	34175483	171184478	/nfs/dbraw/zinc/18/44/78/171184478.db2.gz	WLSWOWSGPRTMKO-UPHRSURJSA-N	2	3	143.234	-0.560	10	0	in-vitro	ABAEHP
CNCCC[NH2+]CCCC[NH3+]	13546117	343036179	/nfs/dbraw/zinc/03/61/79/343036179.db2.gz	MPOZXEVERBOKDQ-UHFFFAOYSA-N	2	3	159.277	-0.076	10	0		ABAEHP
NCC(C[NH3+])Nc1cc[nH+]cc1	306618055	345491153	/nfs/dbraw/zinc/49/11/53/345491153.db2.gz	RUASXAXXSZUHQG-UHFFFAOYSA-N	2	3	166.228	-0.221	10	0		ABAEHP
NC(C[NH3+])(CCC[NH3+])CCC[NH3+]	113798540	571909776	/nfs/dbraw/zinc/90/97/76/571909776.db2.gz	SZXWFMDLLYAGFE-UHFFFAOYSA-N	3	3	174.292	-0.880	10	0		ABAEHP
C[NH2+]C[C@H](CN)[C@H]1CC[NH2+]C1	258274317	573271424	/nfs/dbraw/zinc/27/14/24/573271424.db2.gz	UUXMUPVGOJSNOH-YUMQZZPRSA-N	2	3	157.261	-0.610	10	0		ABAEHP
C[NH2+]C[C@H](CN)[C@@H]1CC[NH2+]C1	258274316	573271823	/nfs/dbraw/zinc/27/18/23/573271823.db2.gz	UUXMUPVGOJSNOH-SFYZADRCSA-N	2	3	157.261	-0.610	10	0		ABAEHP
CN(C)C[C@H](C[NH3+])[C@H]1CC[NH2+]C1	258008606	573366700	/nfs/dbraw/zinc/36/67/00/573366700.db2.gz	FFFOTCUJSHGTJP-IUCAKERBSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[NH2+]C[C@H](CN)[C@H]1CC[N@H+](C)C1	258019503	573420600	/nfs/dbraw/zinc/42/06/00/573420600.db2.gz	FWVVRRFUCXOXIC-IUCAKERBSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[NH2+]C[C@H](CN)[C@H]1CC[N@@H+](C)C1	258019503	573420606	/nfs/dbraw/zinc/42/06/06/573420606.db2.gz	FWVVRRFUCXOXIC-IUCAKERBSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[NH2+]C[C@@H](CN)[C@@H]1CC[N@H+](C)C1	258019509	573423733	/nfs/dbraw/zinc/42/37/33/573423733.db2.gz	FWVVRRFUCXOXIC-RKDXNWHRSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[NH2+]C[C@@H](CN)[C@@H]1CC[N@@H+](C)C1	258019509	573423736	/nfs/dbraw/zinc/42/37/36/573423736.db2.gz	FWVVRRFUCXOXIC-RKDXNWHRSA-N	2	3	171.288	-0.268	10	0		ABAEHP
NC[C@@H](C[NH2+]C1CC1)[C@H]1CC[NH2+]C1	258054253	573536887	/nfs/dbraw/zinc/53/68/87/573536887.db2.gz	HTWURHAARSQYPY-IUCAKERBSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+]C[C@@H](CNC1CC1)[C@H]1CC[NH2+]C1	258054253	573536892	/nfs/dbraw/zinc/53/68/92/573536892.db2.gz	HTWURHAARSQYPY-IUCAKERBSA-N	2	3	183.299	-0.077	10	0		ABAEHP
NC[C@H](C[NH2+]C1CC1)[C@H]1CC[NH2+]C1	258054250	573537123	/nfs/dbraw/zinc/53/71/23/573537123.db2.gz	HTWURHAARSQYPY-DTWKUNHWSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+]C[C@H](CNC1CC1)[C@H]1CC[NH2+]C1	258054250	573537128	/nfs/dbraw/zinc/53/71/28/573537128.db2.gz	HTWURHAARSQYPY-DTWKUNHWSA-N	2	3	183.299	-0.077	10	0		ABAEHP
NCC(C[NH3+])[C@@H]1CC[NH2+]C1	258199261	574005728	/nfs/dbraw/zinc/00/57/28/574005728.db2.gz	PNGLZRRUBZOCJC-ZCFIWIBFSA-N	2	3	143.234	-0.871	10	0		ABAEHP
N[C@@H](C[NH3+])CCC[NH3+]	112989292	574045071	/nfs/dbraw/zinc/04/50/71/574045071.db2.gz	LWHMWTVYYKNHQA-RXMQYKEDSA-N	2	3	117.196	-0.989	10	0		ABAEHP
C[NH2+]C[C@@H](CN)[C@H]1CC[NH2+]C1	258274315	573270806	/nfs/dbraw/zinc/27/08/06/573270806.db2.gz	UUXMUPVGOJSNOH-JGVFFNPUSA-N	2	3	157.261	-0.610	10	0		ABAEHP
CC[N@@H+]1CC[C@H](C(CN)C[NH3+])C1	258040603	573493691	/nfs/dbraw/zinc/49/36/91/573493691.db2.gz	HBVOKHIWFYERNM-QMMMGPOBSA-N	2	3	171.288	-0.138	10	0		ABAEHP
CC[N@H+]1CC[C@H](C(CN)C[NH3+])C1	258040603	573493698	/nfs/dbraw/zinc/49/36/98/573493698.db2.gz	HBVOKHIWFYERNM-QMMMGPOBSA-N	2	3	171.288	-0.138	10	0		ABAEHP
NC[C@@H](C[NH2+]C1CC1)[C@@H]1CC[NH2+]C1	258054247	573536320	/nfs/dbraw/zinc/53/63/20/573536320.db2.gz	HTWURHAARSQYPY-BDAKNGLRSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+]C[C@@H](CNC1CC1)[C@@H]1CC[NH2+]C1	258054247	573536325	/nfs/dbraw/zinc/53/63/25/573536325.db2.gz	HTWURHAARSQYPY-BDAKNGLRSA-N	2	3	183.299	-0.077	10	0		ABAEHP
CC[Si](NC)([NH2+]C)[NH2+]C	197052070	573559880	/nfs/dbraw/zinc/55/98/80/573559880.db2.gz	HUDSDLIIKRMTIU-UHFFFAOYSA-N	2	3	147.298	-0.397	10	0		ABAEHP
C[NH2+]C[C@@H](CN)C1CC[NH2+]CC1	257947164	573121530	/nfs/dbraw/zinc/12/15/30/573121530.db2.gz	AEAFAPLSWVXFKG-SECBINFHSA-N	2	3	171.288	-0.220	10	0		ABAEHP
CN(C)C[C@H](C[NH3+])[C@@H]1CC[NH2+]C1	258008596	573369239	/nfs/dbraw/zinc/36/92/39/573369239.db2.gz	FFFOTCUJSHGTJP-BDAKNGLRSA-N	2	3	171.288	-0.268	10	0		ABAEHP
CNC[C@@H]([NH3+])C1CC[NH2+]CC1	258019863	573390646	/nfs/dbraw/zinc/39/06/46/573390646.db2.gz	FYFSISWFTHMNLA-MRVPVSSYSA-N	2	3	157.261	-0.467	10	0		ABAEHP
CNC[C@H]([NH3+])C1CC[NH2+]CC1	258019866	573390463	/nfs/dbraw/zinc/39/04/63/573390463.db2.gz	FYFSISWFTHMNLA-QMMMGPOBSA-N	2	3	157.261	-0.467	10	0		ABAEHP
C[NH2+]C[C@@H](CN)[C@H]1CC[N@H+](C)C1	258019498	573422094	/nfs/dbraw/zinc/42/20/94/573422094.db2.gz	FWVVRRFUCXOXIC-DTWKUNHWSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[NH2+]C[C@@H](CN)[C@H]1CC[N@@H+](C)C1	258019498	573422098	/nfs/dbraw/zinc/42/20/98/573422098.db2.gz	FWVVRRFUCXOXIC-DTWKUNHWSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[NH2+]C[C@H](CN)[C@@H]1CC[N@H+](C)C1	258019493	573421835	/nfs/dbraw/zinc/42/18/35/573421835.db2.gz	FWVVRRFUCXOXIC-BDAKNGLRSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[NH2+]C[C@H](CN)[C@@H]1CC[N@@H+](C)C1	258019493	573421838	/nfs/dbraw/zinc/42/18/38/573421838.db2.gz	FWVVRRFUCXOXIC-BDAKNGLRSA-N	2	3	171.288	-0.268	10	0		ABAEHP
CC[N@@H+]1CC[C@@H](C(CN)C[NH3+])C1	258040599	573495362	/nfs/dbraw/zinc/49/53/62/573495362.db2.gz	HBVOKHIWFYERNM-MRVPVSSYSA-N	2	3	171.288	-0.138	10	0		ABAEHP
CC[N@H+]1CC[C@@H](C(CN)C[NH3+])C1	258040599	573495367	/nfs/dbraw/zinc/49/53/67/573495367.db2.gz	HBVOKHIWFYERNM-MRVPVSSYSA-N	2	3	171.288	-0.138	10	0		ABAEHP
C[N@@H+]1CC[C@H](C(CN)C[NH3+])C1	258056680	573542736	/nfs/dbraw/zinc/54/27/36/573542736.db2.gz	HWMAIBFHVWLGLM-ZETCQYMHSA-N	2	3	157.261	-0.528	10	0		ABAEHP
C[N@H+]1CC[C@H](C(CN)C[NH3+])C1	258056680	573542740	/nfs/dbraw/zinc/54/27/40/573542740.db2.gz	HWMAIBFHVWLGLM-ZETCQYMHSA-N	2	3	157.261	-0.528	10	0		ABAEHP
C[C@@H]([NH2+]CCCC[NH3+])C1CNC1	686244220	573793411	/nfs/dbraw/zinc/79/34/11/573793411.db2.gz	DRADVDXZWNHDKN-MRVPVSSYSA-N	2	3	171.288	-0.077	10	0		ABAEHP
NCC(C[NH3+])[C@H]1CC[NH2+]C1	258199258	574005148	/nfs/dbraw/zinc/00/51/48/574005148.db2.gz	PNGLZRRUBZOCJC-LURJTMIESA-N	2	3	143.234	-0.871	10	0		ABAEHP
[NH3+][C@H]1CNCC[C@H]1C1CC[NH2+]CC1	757215363	673917299	/nfs/dbraw/zinc/91/72/99/673917299.db2.gz	NUDMHGOVRJRJNB-UWVGGRQHSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNCC[C@H]1C1CC[NH2+]CC1	757215368	673917379	/nfs/dbraw/zinc/91/73/79/673917379.db2.gz	NUDMHGOVRJRJNB-VHSXEESVSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@H]1CNCC[C@@H]1C1CC[NH2+]CC1	757215374	673917464	/nfs/dbraw/zinc/91/74/64/673917464.db2.gz	NUDMHGOVRJRJNB-ZJUUUORDSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+][C@@H]1CNCC[C@@H]1C1CC[NH2+]CC1	757215361	673917579	/nfs/dbraw/zinc/91/75/79/673917579.db2.gz	NUDMHGOVRJRJNB-NXEZZACHSA-N	2	3	183.299	-0.077	10	0		ABAEHP
C1CNCC[N@H+](CCC2C[NH2+]C2)C1	230252147	1169395249	/nfs/dbraw/zinc/39/52/49/1169395249.db2.gz	VSPCUNIMBGEHJS-UHFFFAOYSA-N	2	3	183.299	-0.109	10	0		ABAEHP
C1CNCC[N@@H+](CCC2C[NH2+]C2)C1	230252147	1169395258	/nfs/dbraw/zinc/39/52/58/1169395258.db2.gz	VSPCUNIMBGEHJS-UHFFFAOYSA-N	2	3	183.299	-0.109	10	0		ABAEHP
NCC(C[NH3+])NCCC[NH2+]C1CC1	1332816936	1170315061	/nfs/dbraw/zinc/31/50/61/1170315061.db2.gz	ZQVLGBFNMNSIFC-UHFFFAOYSA-N	2	3	186.303	-0.996	10	0		ABAEHP
CC(C)(N)C[NH2+]CCOCCC[NH3+]	1348446894	1170502676	/nfs/dbraw/zinc/50/26/76/1170502676.db2.gz	LTNFBVPRZFGLAG-UHFFFAOYSA-N	2	3	189.303	-0.321	10	0		ABAEHP
COC[C@@H](CCC[NH3+])NCCC[NH3+]	234716067	571903637	/nfs/dbraw/zinc/90/36/37/571903637.db2.gz	FKPWCYPEHLWOII-SECBINFHSA-N	2	3	189.303	-0.321	10	0		ABAEHP
COC[C@@H](CCC[NH3+])[NH2+]CCCN	234716067	571903641	/nfs/dbraw/zinc/90/36/41/571903641.db2.gz	FKPWCYPEHLWOII-SECBINFHSA-N	2	3	189.303	-0.321	10	0		ABAEHP
COC[C@H](CCC[NH3+])NCCC[NH3+]	234782645	571955662	/nfs/dbraw/zinc/95/56/62/571955662.db2.gz	FKPWCYPEHLWOII-VIFPVBQESA-N	2	3	189.303	-0.321	10	0		ABAEHP
COC[C@H](CCC[NH3+])[NH2+]CCCN	234782645	571955664	/nfs/dbraw/zinc/95/56/64/571955664.db2.gz	FKPWCYPEHLWOII-VIFPVBQESA-N	2	3	189.303	-0.321	10	0		ABAEHP
C[NH+]1CCC(CN)(C[NH3+])CC1	34449880	572082308	/nfs/dbraw/zinc/08/23/08/572082308.db2.gz	ILFKIBPPLCEKSD-UHFFFAOYSA-N	2	3	157.261	-0.384	10	0		ABAEHP
C[C@H]([NH3+])CN[C@H](C)C[NH2+][C@@H](C)CN	112987962	572193731	/nfs/dbraw/zinc/19/37/31/572193731.db2.gz	ZQARFKGNOGUQDW-XHNCKOQMSA-N	2	3	188.319	-0.752	10	0		ABAEHP
NCCC[NH2+]CC1CC[NH2+]CC1	83824064	572431878	/nfs/dbraw/zinc/43/18/78/572431878.db2.gz	JQXIURFXBDLMOF-UHFFFAOYSA-N	2	3	171.288	-0.076	10	0		ABAEHP
NC1CC([NH2+]CCCC[NH3+])C1	87651624	572638274	/nfs/dbraw/zinc/63/82/74/572638274.db2.gz	CQWFCXIYTRLLKZ-UHFFFAOYSA-N	2	3	157.261	-0.195	10	0		ABAEHP
[NH3+]CCCCNC1CC([NH3+])C1	87651624	572638278	/nfs/dbraw/zinc/63/82/78/572638278.db2.gz	CQWFCXIYTRLLKZ-UHFFFAOYSA-N	2	3	157.261	-0.195	10	0		ABAEHP
NC(=[NH2+])NCCNCC1CC[NH2+]CC1	238585400	572835058	/nfs/dbraw/zinc/83/50/58/572835058.db2.gz	OKDWULXXQMZCTM-UHFFFAOYSA-N	2	3	199.302	-0.941	10	0		ABAEHP
Nc1nc2c(n1CC[NH3+])CC[C@@H]([NH3+])C2	76122448	572944007	/nfs/dbraw/zinc/94/40/07/572944007.db2.gz	SPDRBOUMHBBLNU-ZCFIWIBFSA-N	2	3	195.270	-0.760	10	0		ABAEHP
Nc1nc2c(n1CC[NH3+])CC[C@H]([NH3+])C2	76122446	572944184	/nfs/dbraw/zinc/94/41/84/572944184.db2.gz	SPDRBOUMHBBLNU-LURJTMIESA-N	2	3	195.270	-0.760	10	0		ABAEHP
CNC[C@H]([NH3+])C1CC[NH+](C)CC1	258232828	573113561	/nfs/dbraw/zinc/11/35/61/573113561.db2.gz	RMCGAHRXHNSRRN-VIFPVBQESA-N	2	3	171.288	-0.125	10	0		ABAEHP
CNC[C@@H]([NH3+])C1CC[NH+](C)CC1	258232827	573114130	/nfs/dbraw/zinc/11/41/30/573114130.db2.gz	RMCGAHRXHNSRRN-SECBINFHSA-N	2	3	171.288	-0.125	10	0		ABAEHP
C[NH2+]C[C@H](CN)C1CC[NH2+]CC1	257947168	573123593	/nfs/dbraw/zinc/12/35/93/573123593.db2.gz	AEAFAPLSWVXFKG-VIFPVBQESA-N	2	3	171.288	-0.220	10	0		ABAEHP
C[NH2+]C[C@@H](CN)[C@@H]1CC[NH2+]C1	258274314	573269929	/nfs/dbraw/zinc/26/99/29/573269929.db2.gz	UUXMUPVGOJSNOH-HTQZYQBOSA-N	2	3	157.261	-0.610	10	0		ABAEHP
CN(C)C[C@@H](C[NH3+])[C@@H]1CC[NH2+]C1	258008612	573366781	/nfs/dbraw/zinc/36/67/81/573366781.db2.gz	FFFOTCUJSHGTJP-RKDXNWHRSA-N	2	3	171.288	-0.268	10	0		ABAEHP
CN(C)C[C@@H](C[NH3+])[C@H]1CC[NH2+]C1	258008603	573367158	/nfs/dbraw/zinc/36/71/58/573367158.db2.gz	FFFOTCUJSHGTJP-DTWKUNHWSA-N	2	3	171.288	-0.268	10	0		ABAEHP
C[C@@H](CNCCC[NH3+])NCCC[NH3+]	145545401	573489489	/nfs/dbraw/zinc/48/94/89/573489489.db2.gz	QQGSUBFMZJESQO-VIFPVBQESA-N	2	3	188.319	-0.748	10	0		ABAEHP
NC[C@H](C[NH2+]C1CC1)[C@@H]1CC[NH2+]C1	258054254	573533923	/nfs/dbraw/zinc/53/39/23/573533923.db2.gz	HTWURHAARSQYPY-RKDXNWHRSA-N	2	3	183.299	-0.077	10	0		ABAEHP
[NH3+]C[C@H](CNC1CC1)[C@@H]1CC[NH2+]C1	258054254	573533930	/nfs/dbraw/zinc/53/39/30/573533930.db2.gz	HTWURHAARSQYPY-RKDXNWHRSA-N	2	3	183.299	-0.077	10	0		ABAEHP
C[N@@H+]1CC[C@@H](C(CN)C[NH3+])C1	258056676	573538443	/nfs/dbraw/zinc/53/84/43/573538443.db2.gz	HWMAIBFHVWLGLM-SSDOTTSWSA-N	2	3	157.261	-0.528	10	0		ABAEHP
C[N@H+]1CC[C@@H](C(CN)C[NH3+])C1	258056676	573538447	/nfs/dbraw/zinc/53/84/47/573538447.db2.gz	HWMAIBFHVWLGLM-SSDOTTSWSA-N	2	3	157.261	-0.528	10	0		ABAEHP
NCC(C[NH3+])C1CC[NH2+]CC1	258063392	573554602	/nfs/dbraw/zinc/55/46/02/573554602.db2.gz	IGOVGUVZTIVYGN-UHFFFAOYSA-N	2	3	157.261	-0.480	10	0		ABAEHP
C[N@@H+]1CC[C@]2(CC[NH2+]C[C@@H]2CN)C1	107781607	573645400	/nfs/dbraw/zinc/64/54/00/573645400.db2.gz	IWJBPLULZFHJBT-VHSXEESVSA-N	2	3	183.299	-0.124	10	0		ABAEHP
C[N@H+]1CC[C@]2(CC[NH2+]C[C@@H]2CN)C1	107781607	573645404	/nfs/dbraw/zinc/64/54/04/573645404.db2.gz	IWJBPLULZFHJBT-VHSXEESVSA-N	2	3	183.299	-0.124	10	0		ABAEHP
C[N@@H+]1CC[C@@]2(CC[NH2+]C[C@@H]2CN)C1	107781611	573649751	/nfs/dbraw/zinc/64/97/51/573649751.db2.gz	IWJBPLULZFHJBT-UWVGGRQHSA-N	2	3	183.299	-0.124	10	0		ABAEHP
C[N@H+]1CC[C@@]2(CC[NH2+]C[C@@H]2CN)C1	107781611	573649758	/nfs/dbraw/zinc/64/97/58/573649758.db2.gz	IWJBPLULZFHJBT-UWVGGRQHSA-N	2	3	183.299	-0.124	10	0		ABAEHP
C[C@H]([NH2+]CCCC[NH3+])C1CNC1	686244222	573789818	/nfs/dbraw/zinc/78/98/18/573789818.db2.gz	DRADVDXZWNHDKN-QMMMGPOBSA-N	2	3	171.288	-0.077	10	0		ABAEHP