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)CCN1C[C@H](C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)CC1=O	ZINC000262209262	230226378	/nfs/dbraw/zinc/22/63/78/230226378.db2.gz	ISMUTFOYVBAATJ-GRYCIOLGSA-N	2	0	298.387	-1.907	10	0		CAAERP
O=C(C1C[NH2+]C1)N1CCC[C@@H](N2CCNCC2=O)C1	ZINC000262497393	230229208	/nfs/dbraw/zinc/22/92/08/230229208.db2.gz	HIOPOGSWEKVWDT-LLVKDONJSA-N	2	0	266.345	-1.371	10	0		CAAERP
[NH2+]=C1N[C@H]2[C@H](CO)NC(=[NH2+])N3CCC(O)(O)[C@]23N1	ZINC000005134156	290806577	/nfs/dbraw/zinc/80/65/77/290806577.db2.gz	VRRIYZJUSNMZMP-PJPYAQQDSA-N	2	0	256.266	-3.536	10	0	endogenous,in-man	CAAERP
NC(=[NH2+])N[C@@H]1[C@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000102239734	185772890	/nfs/dbraw/zinc/77/28/90/185772890.db2.gz	MSXMXWJPFIDEMT-UOWMEECZSA-N	2	0	262.270	-4.853	10	0		CAAERP
[NH3+]C[C@@H](O)C[NH2+]CCCCCCC[NH2+]C[C@@H](O)C[NH3+]	ZINC000013650056	372804947	/nfs/dbraw/zinc/80/49/47/372804947.db2.gz	FMUSVMSNYAEIMZ-BETUJISGSA-N	4	0	276.425	-1.245	10	0		CAAERP
[NH3+]C[C@H](O)C[NH2+]CCCCCCC[NH2+]C[C@@H](O)C[NH3+]	ZINC000013650054	372805386	/nfs/dbraw/zinc/80/53/86/372805386.db2.gz	FMUSVMSNYAEIMZ-STQMWFEESA-N	4	0	276.425	-1.245	10	0		CAAERP
C[NH+](C)[C@H]1CCN(S(=O)(=O)C[C@H]2C[NH2+]CCO2)C1	ZINC000310919693	373256592	/nfs/dbraw/zinc/25/65/92/373256592.db2.gz	GZLRNYQIVFRUHS-WDEREUQCSA-N	2	0	277.390	-1.060	10	0		CAAERP
CN1CCOC[C@H]1CNC(=O)[C@H]1C[NH2+]CCOC1	ZINC000638610121	373441809	/nfs/dbraw/zinc/44/18/09/373441809.db2.gz	IOTBFODTXBHKKX-WDEREUQCSA-N	2	0	257.334	-1.331	10	0		CAAERP
CN1CCOC[C@H]1CNC(=O)[C@@H]1C[NH2+]CCOC1	ZINC000638610117	373442383	/nfs/dbraw/zinc/44/23/83/373442383.db2.gz	IOTBFODTXBHKKX-GHMZBOCLSA-N	2	0	257.334	-1.331	10	0		CAAERP
[NH3+]CCN(CC[NH3+])C(=O)CCC(=O)N(CC[NH3+])CC[NH3+]	ZINC000219025926	373533818	/nfs/dbraw/zinc/53/38/18/373533818.db2.gz	LORAGKZRZGMLQJ-UHFFFAOYSA-N	4	0	288.396	-2.741	10	0		CAAERP
CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NC(=O)[C@H]1CC[NH2+]1	ZINC000584656697	373657870	/nfs/dbraw/zinc/65/78/70/373657870.db2.gz	JWFCKBIJXUWHBJ-DTWKUNHWSA-N	2	0	270.333	-1.519	10	0		CAAERP
CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NC(=O)[C@@H]1CC[NH2+]1	ZINC000584656698	373657883	/nfs/dbraw/zinc/65/78/83/373657883.db2.gz	JWFCKBIJXUWHBJ-IUCAKERBSA-N	2	0	270.333	-1.519	10	0		CAAERP
O=C(NC[C@@H]1C[N@@H+]2CCN1CCC2)[C@H]1C[NH2+]CCOC1	ZINC000662905991	409338033	/nfs/dbraw/zinc/33/80/33/409338033.db2.gz	HBYWBFZLKXRDIJ-QWHCGFSZSA-N	2	0	282.388	-1.272	10	0		CAAERP
O=C(NC[C@H]1C[N@@H+]2CCN1CCC2)[C@H]1C[NH2+]CCOC1	ZINC000662905992	409338411	/nfs/dbraw/zinc/33/84/11/409338411.db2.gz	HBYWBFZLKXRDIJ-STQMWFEESA-N	2	0	282.388	-1.272	10	0		CAAERP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(N)=O	ZINC000008076308	170317756	/nfs/dbraw/zinc/31/77/56/170317756.db2.gz	GDWPHSRBYNSAAI-YUMQZZPRSA-N	2	0	270.337	-1.947	10	0		CAAERP
C[NH+](C)CCCNS(=O)(=O)N1CC[NH2+]CC1	ZINC000020247714	171101402	/nfs/dbraw/zinc/10/14/02/171101402.db2.gz	RJEJIJNAVBBOAX-UHFFFAOYSA-N	2	0	250.368	-1.322	10	0		CAAERP
[NH3+]CCNCCNCC[NH2+]CCN1C(=O)CCC1=O	ZINC000022590268	171393053	/nfs/dbraw/zinc/39/30/53/171393053.db2.gz	ZPKFXRHWTIVUCU-UHFFFAOYSA-N	2	0	271.365	-2.137	10	0		CAAERP
CS(=O)(=O)CC[C@H]([NH3+])C(=O)N1CCC[NH2+]CC1	ZINC000035738347	172392032	/nfs/dbraw/zinc/39/20/32/172392032.db2.gz	YANXYRSBMDAYOX-VIFPVBQESA-N	2	0	263.363	-1.430	10	0		CAAERP
C[C@H]([NH3+])CC(=O)N1CCN(C(=O)C[NH+](C)C)CC1	ZINC000037819238	173770825	/nfs/dbraw/zinc/77/08/25/173770825.db2.gz	AGHVZTLPEIYJAK-JTQLQIEISA-N	2	0	256.350	-1.044	10	0		CAAERP
COCC[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H](O)C[NH2+]2)CC1	ZINC000225556485	269085908	/nfs/dbraw/zinc/08/59/08/269085908.db2.gz	UZLACESHIQLBNQ-VXGBXAGGSA-N	2	0	271.361	-1.110	10	0		CAAERP
C[NH+](C)CCN1CCN(C[C@](C)([NH3+])C(N)=O)CC1	ZINC000061653122	521764884	/nfs/dbraw/zinc/76/48/84/521764884.db2.gz	HCUNNIMJCGVMDW-LBPRGKRZSA-N	2	0	257.382	-1.632	10	0		CAAERP
C[C@@H]1CN(C(=O)C(=O)N2CC[NH2+]CC2)C[C@H]1[NH+](C)C	ZINC000124719522	534287652	/nfs/dbraw/zinc/28/76/52/534287652.db2.gz	QFFVDQQDDOZFLQ-GHMZBOCLSA-N	2	0	268.361	-1.173	10	0		CAAERP
C[NH2+]CCS(=O)(=O)N1CCN(CC[NH+](C)C)CC1	ZINC000061653288	522013478	/nfs/dbraw/zinc/01/34/78/522013478.db2.gz	PTHKZDHBKNXEQL-UHFFFAOYSA-N	2	0	278.422	-1.285	10	0		CAAERP
C[C@H](CN1CCOCC1)NC(=O)C(=O)NCC[NH3+]	ZINC000049503915	524351757	/nfs/dbraw/zinc/35/17/57/524351757.db2.gz	YCIDSJMIQHISAB-SECBINFHSA-N	2	0	258.322	-2.102	10	0		CAAERP
COC[C@H]([NH3+])C(=O)NC[C@H]1C[N@@H+]2CCN1CCC2	ZINC000394383130	545498694	/nfs/dbraw/zinc/49/86/94/545498694.db2.gz	WJYJPRLJMQTLAQ-QWRGUYRKSA-N	2	0	256.350	-1.534	10	0		CAAERP
[NH3+][C@@H]1COC[C@@H]1C(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725258635	545503287	/nfs/dbraw/zinc/50/32/87/545503287.db2.gz	VNDIUNVITRQPSW-DTWKUNHWSA-N	2	0	251.290	-1.060	10	0		CAAERP
O=C(Nc1ccnn1C1C[NH2+]C1)[C@H]1C[C@@H](O)C[NH2+]1	ZINC000725258301	545502131	/nfs/dbraw/zinc/50/21/31/545502131.db2.gz	NQILINOAMDFKDQ-RKDXNWHRSA-N	2	0	251.290	-1.311	10	0		CAAERP
O=C(Nc1ccnn1C1C[NH2+]C1)[C@@H]1C[C@@H](O)C[NH2+]1	ZINC000725258298	545502146	/nfs/dbraw/zinc/50/21/46/545502146.db2.gz	NQILINOAMDFKDQ-BDAKNGLRSA-N	2	0	251.290	-1.311	10	0		CAAERP
[NH3+]CC(=O)NCC(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725257992	545502299	/nfs/dbraw/zinc/50/22/99/545502299.db2.gz	CBQKDTXIQGJFKX-UHFFFAOYSA-N	2	0	252.278	-1.959	10	0		CAAERP
O=C(Nc1ccnn1C1C[NH2+]C1)[C@@H]1C[NH2+]CCN1	ZINC000725258510	545503024	/nfs/dbraw/zinc/50/30/24/545503024.db2.gz	QZJBVASUKCGQHI-VIFPVBQESA-N	2	0	250.306	-1.473	10	0		CAAERP
[NH3+]CCNC(=O)C(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725259224	545503113	/nfs/dbraw/zinc/50/31/13/545503113.db2.gz	PVSPZTSPRSODQK-UHFFFAOYSA-N	2	0	252.278	-1.959	10	0		CAAERP
COC[C@@H]([NH3+])C(=O)NC[C@H]1C[N@@H+]2CCN1CCC2	ZINC000394383131	545498501	/nfs/dbraw/zinc/49/85/01/545498501.db2.gz	WJYJPRLJMQTLAQ-WDEREUQCSA-N	2	0	256.350	-1.534	10	0		CAAERP
O=C(NC[C@H]1C[N@@H+]2CCN1CCC2)[C@@H]1C[NH2+]CCOC1	ZINC000662905990	545581000	/nfs/dbraw/zinc/58/10/00/545581000.db2.gz	HBYWBFZLKXRDIJ-OLZOCXBDSA-N	2	0	282.388	-1.272	10	0		CAAERP
C[NH+](C)[C@@H]1CCN(S(=O)(=O)N2CC[NH2+]CC2)C1	ZINC000062966180	656322521	/nfs/dbraw/zinc/32/25/21/656322521.db2.gz	MBPVFWDYQAXXDK-SNVBAGLBSA-N	2	0	262.379	-1.228	10	0		CAAERP
O=C(C(=O)N1CC[N@@H+]2CCC[C@@H]2C1)N1CC[NH2+]CC1	ZINC000094463778	230165618	/nfs/dbraw/zinc/16/56/18/230165618.db2.gz	PUQPGVSSORKWMC-LLVKDONJSA-N	2	0	266.345	-1.275	10	0		CAAERP
C[NH+](C)CCN1C[C@H](C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)CC1=O	ZINC000262209264	230225768	/nfs/dbraw/zinc/22/57/68/230225768.db2.gz	ISMUTFOYVBAATJ-UTUOFQBUSA-N	2	0	298.387	-1.907	10	0		CAAERP
[NH3+]C[C@@H](O)C[NH2+]CCCCCCC[NH2+]C[C@H](O)C[NH3+]	ZINC000013650055	372805395	/nfs/dbraw/zinc/80/53/95/372805395.db2.gz	FMUSVMSNYAEIMZ-CHWSQXEVSA-N	4	0	276.425	-1.245	10	0		CAAERP
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH3+])[C@@H]([NH3+])[C@H]1O	ZINC000036460877	372817615	/nfs/dbraw/zinc/81/76/15/372817615.db2.gz	FQHJZHJYUXSQIT-QYYRPYCUSA-N	2	0	265.277	-2.047	10	0		CAAERP
C[NH+](C)CCOCCNC(=O)[C@@H]1C[NH2+]CCOC1	ZINC000643784313	372926239	/nfs/dbraw/zinc/92/62/39/372926239.db2.gz	QMZCSZJSDOWVEJ-LLVKDONJSA-N	2	0	259.350	-1.083	10	0		CAAERP
CN1CCO[C@@H](CNC(=O)NC[C@@H]2C[N@H+](C)CCN2C)C1	ZINC000332826001	373006764	/nfs/dbraw/zinc/00/67/64/373006764.db2.gz	KMLMROMERSGTJN-OLZOCXBDSA-N	2	0	299.419	-1.138	10	0		CAAERP
[NH3+]CCCCNC(=O)CC([NH3+])CC(=O)NCCCC[NH3+]	ZINC000225811302	373660797	/nfs/dbraw/zinc/66/07/97/373660797.db2.gz	XYQNLGJPOJEBCE-UHFFFAOYSA-N	2	0	287.408	-1.196	10	0		CAAERP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000004899736	170037725	/nfs/dbraw/zinc/03/77/25/170037725.db2.gz	JRIQNVRLTYGIHN-WDSKDSINSA-N	2	0	287.324	-3.578	10	0		CAAERP
C[NH+]1CCC(NC(=O)C(=O)N2CC[NH2+]CC2)CC1	ZINC000037267897	173078712	/nfs/dbraw/zinc/07/87/12/173078712.db2.gz	MUDXOVYWBXDCDP-UHFFFAOYSA-N	2	0	254.334	-1.371	10	0		CAAERP
C[NH+]1CCC(N(CCO)C(=O)[C@H]2C[C@@H](O)C[NH2+]2)CC1	ZINC000037824933	173779637	/nfs/dbraw/zinc/77/96/37/173779637.db2.gz	CZYGTLDWMMUKRJ-VXGBXAGGSA-N	2	0	271.361	-1.376	10	0		CAAERP
C[NH+](C)CCN1CCN(CCC[NH3+])S1(=O)=O	ZINC000077432312	177267974	/nfs/dbraw/zinc/26/79/74/177267974.db2.gz	DWCUKYSDBQYIHJ-UHFFFAOYSA-N	2	0	250.368	-1.241	10	0		CAAERP
C[C@H]1CN(C(=O)C(=O)N2CC[NH2+]CC2)C[C@@H]1[NH+](C)C	ZINC000124719352	278391922	/nfs/dbraw/zinc/39/19/22/278391922.db2.gz	QFFVDQQDDOZFLQ-QWRGUYRKSA-N	2	0	268.361	-1.173	10	0		CAAERP
C[C@@H]1CN(C(=O)C(=O)N2CC[NH2+]CC2)C[C@@H]1[NH+](C)C	ZINC000124719173	534287637	/nfs/dbraw/zinc/28/76/37/534287637.db2.gz	QFFVDQQDDOZFLQ-MNOVXSKESA-N	2	0	268.361	-1.173	10	0		CAAERP
NC(=O)[C@H]1CCC[N@@H+]1CCC(=O)N1CC[NH2+]CC1	ZINC000053298553	534453627	/nfs/dbraw/zinc/45/36/27/534453627.db2.gz	ZPXZTWNPKDVJHJ-SNVBAGLBSA-N	2	0	254.334	-1.242	10	0		CAAERP
C[NH+](C)CCNS(=O)(=O)CCN1CC[NH2+]CC1	ZINC000049632038	521787208	/nfs/dbraw/zinc/78/72/08/521787208.db2.gz	HXCRKYJUDRPKRO-UHFFFAOYSA-N	2	0	264.395	-1.627	10	0		CAAERP
C[NH2+][C@@H](CN1CCN(CC[NH+](C)C)CC1)C(N)=O	ZINC000061653089	522354649	/nfs/dbraw/zinc/35/46/49/522354649.db2.gz	QKWNOHGLJRPFTH-NSHDSACASA-N	2	0	257.382	-1.761	10	0		CAAERP
COCCNC(=O)C[N@H+](C)CC1(O)CC[NH2+]CC1	ZINC000051016163	523891571	/nfs/dbraw/zinc/89/15/71/523891571.db2.gz	DCPUFFQDNGZYLJ-UHFFFAOYSA-N	2	0	259.350	-1.205	10	0		CAAERP
C[N@@H+]1CC[C@@H](NS(=O)(=O)CCN2CC[NH2+]CC2)C1	ZINC000049645300	523968431	/nfs/dbraw/zinc/96/84/31/523968431.db2.gz	FEJIXDSRYSECQZ-LLVKDONJSA-N	2	0	276.406	-1.485	10	0		CAAERP
[NH3+]CCNC(=O)C(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12	ZINC000049562957	527186820	/nfs/dbraw/zinc/18/68/20/527186820.db2.gz	IORFBQHSLQCVCJ-UWVGGRQHSA-N	2	0	254.334	-1.196	10	0		CAAERP
O=S(=O)(Nc1ccnn1C1C[NH2+]C1)C1C[NH2+]C1	ZINC000725257999	545502100	/nfs/dbraw/zinc/50/21/00/545502100.db2.gz	CNJHJLZZOYFCLB-UHFFFAOYSA-N	2	0	257.319	-1.259	10	0		CAAERP
C[NH2+]CCS(=O)(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725258605	545502738	/nfs/dbraw/zinc/50/27/38/545502738.db2.gz	UZEAZLSAZWLAOH-UHFFFAOYSA-N	2	0	259.335	-1.012	10	0		CAAERP
COCC[N@H+](C)CCNC(=O)[C@@H]1C[NH2+]CCOC1	ZINC000649314296	656992812	/nfs/dbraw/zinc/99/28/12/656992812.db2.gz	YPKUSPPJXAPBCM-LLVKDONJSA-N	2	0	259.350	-1.083	10	0		CAAERP
COCC[N@H+](C)CCNC(=O)[C@H]1C[NH2+]CCOC1	ZINC000649314297	656993152	/nfs/dbraw/zinc/99/31/52/656993152.db2.gz	YPKUSPPJXAPBCM-NSHDSACASA-N	2	0	259.350	-1.083	10	0		CAAERP
NC(=O)[C@@H]1CCC[N@@H+]1CCC(=O)N1CC[NH2+]CC1	ZINC000053298555	230160330	/nfs/dbraw/zinc/16/03/30/230160330.db2.gz	ZPXZTWNPKDVJHJ-JTQLQIEISA-N	2	0	254.334	-1.242	10	0		CAAERP
O=C(C(=O)N1CC[N@@H+]2CCC[C@H]2C1)N1CC[NH2+]CC1	ZINC000094463779	230167208	/nfs/dbraw/zinc/16/72/08/230167208.db2.gz	PUQPGVSSORKWMC-NSHDSACASA-N	2	0	266.345	-1.275	10	0		CAAERP
C[NH+](C)CCN1C[C@H](C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)CC1=O	ZINC000262209265	230225642	/nfs/dbraw/zinc/22/56/42/230225642.db2.gz	ISMUTFOYVBAATJ-WOPDTQHZSA-N	2	0	298.387	-1.907	10	0		CAAERP
[NH3+]CCn1c(=O)n(CC[NH3+])c(=O)n(CC[NH3+])c1=O	ZINC000143845174	372750421	/nfs/dbraw/zinc/75/04/21/372750421.db2.gz	ITBRGMNAQSDPCP-UHFFFAOYSA-N	3	0	258.282	-3.952	10	0		CAAERP
CC[N@H+](C)C[C@@H](O)CN1CCC[C@@](O)(C(N)=O)C1	ZINC000311028998	373037047	/nfs/dbraw/zinc/03/70/47/373037047.db2.gz	MZGXYDYDMNQITQ-PWSUYJOCSA-N	2	0	259.350	-1.389	10	0		CAAERP
CC[N@H+](C)C[C@H](O)CN1CCC[C@@](O)(C(N)=O)C1	ZINC000311028996	373037871	/nfs/dbraw/zinc/03/78/71/373037871.db2.gz	MZGXYDYDMNQITQ-JQWIXIFHSA-N	2	0	259.350	-1.389	10	0		CAAERP
C[NH+](C)[C@@H]1CCN(S(=O)(=O)C[C@H]2C[NH2+]CCO2)C1	ZINC000310919690	373256243	/nfs/dbraw/zinc/25/62/43/373256243.db2.gz	GZLRNYQIVFRUHS-GHMZBOCLSA-N	2	0	277.390	-1.060	10	0		CAAERP
CN1CCOC[C@@H]1CNC(=O)[C@@H]1C[NH2+]CCOC1	ZINC000638610118	373442321	/nfs/dbraw/zinc/44/23/21/373442321.db2.gz	IOTBFODTXBHKKX-MNOVXSKESA-N	2	0	257.334	-1.331	10	0		CAAERP
C[NH2+]CC(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1	ZINC000193133352	373499246	/nfs/dbraw/zinc/49/92/46/373499246.db2.gz	HIHDCKMINMGZLO-LLVKDONJSA-N	2	0	268.361	-1.029	10	0		CAAERP
C[NH2+]CC(=O)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1	ZINC000193133341	373501349	/nfs/dbraw/zinc/50/13/49/373501349.db2.gz	HIHDCKMINMGZLO-NSHDSACASA-N	2	0	268.361	-1.029	10	0		CAAERP
NC(=[NH2+])NCCCN(CCC[NH3+])CCCNC(N)=[NH2+]	ZINC000584660790	373660984	/nfs/dbraw/zinc/66/09/84/373660984.db2.gz	DLUCMQBFGNHETE-UHFFFAOYSA-N	4	0	272.401	-1.616	10	0		CAAERP
CS(=O)(=O)CC[C@@H]([NH3+])C(=O)N1CCC[NH2+]CC1	ZINC000035738348	172391329	/nfs/dbraw/zinc/39/13/29/172391329.db2.gz	YANXYRSBMDAYOX-SECBINFHSA-N	2	0	263.363	-1.430	10	0		CAAERP
[NH3+]CC(=O)NCC(=O)N(C[C@@H]1CCC[NH2+]1)C1CC1	ZINC000190743254	295217060	/nfs/dbraw/zinc/21/70/60/295217060.db2.gz	LJGZCFNNEPLNHB-VIFPVBQESA-N	2	0	254.334	-1.196	10	0		CAAERP
[NH3+]CC(=O)NCC(=O)N(C[C@H]1CCC[NH2+]1)C1CC1	ZINC000190743234	303366833	/nfs/dbraw/zinc/36/68/33/303366833.db2.gz	LJGZCFNNEPLNHB-SECBINFHSA-N	2	0	254.334	-1.196	10	0		CAAERP
C[NH+](C)CCN1CCN(C(=O)C(=O)NCC[NH3+])CC1	ZINC000061642277	521760101	/nfs/dbraw/zinc/76/01/01/521760101.db2.gz	OFOSCJQWRNZZIR-UHFFFAOYSA-N	2	0	271.365	-2.233	10	0		CAAERP
C[NH+](C)C[C@@H]1CCCN1C(=O)C(=O)N1CC[NH2+]CC1	ZINC000061654456	521827945	/nfs/dbraw/zinc/82/79/45/521827945.db2.gz	OCURVOZYYQNMGX-NSHDSACASA-N	2	0	268.361	-1.029	10	0		CAAERP
C[NH+](C)C[C@H]1CCCN1C(=O)C(=O)N1CC[NH2+]CC1	ZINC000061654457	521860721	/nfs/dbraw/zinc/86/07/21/521860721.db2.gz	OCURVOZYYQNMGX-LLVKDONJSA-N	2	0	268.361	-1.029	10	0		CAAERP
[NH3+][C@H]1COC[C@H]1C(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725258634	545503277	/nfs/dbraw/zinc/50/32/77/545503277.db2.gz	VNDIUNVITRQPSW-BDAKNGLRSA-N	2	0	251.290	-1.060	10	0		CAAERP
O=C(Nc1ccnn1C1C[NH2+]C1)[C@H]1C[NH2+]CCN1	ZINC000725258509	545503284	/nfs/dbraw/zinc/50/32/84/545503284.db2.gz	QZJBVASUKCGQHI-SECBINFHSA-N	2	0	250.306	-1.473	10	0		CAAERP
O=C(Nc1ccnn1C1C[NH2+]C1)[C@H]1C[C@H](O)C[NH2+]1	ZINC000725258299	545502276	/nfs/dbraw/zinc/50/22/76/545502276.db2.gz	NQILINOAMDFKDQ-DTWKUNHWSA-N	2	0	251.290	-1.311	10	0		CAAERP
O=C(Nc1ccnn1C1C[NH2+]C1)[C@@H]1C[C@H](O)C[NH2+]1	ZINC000725258300	545502287	/nfs/dbraw/zinc/50/22/87/545502287.db2.gz	NQILINOAMDFKDQ-IUCAKERBSA-N	2	0	251.290	-1.311	10	0		CAAERP
O=C(NC[C@@H]1C[N@@H+]2CCN1CCC2)[C@@H]1C[NH2+]CCOC1	ZINC000662905989	545581457	/nfs/dbraw/zinc/58/14/57/545581457.db2.gz	HBYWBFZLKXRDIJ-CHWSQXEVSA-N	2	0	282.388	-1.272	10	0		CAAERP
C[NH+](C)CCN1C[C@H](C(=O)NC[C@H]2C[NH2+]C[C@H]2O)CC1=O	ZINC000262209263	230226220	/nfs/dbraw/zinc/22/62/20/230226220.db2.gz	ISMUTFOYVBAATJ-IJLUTSLNSA-N	2	0	298.387	-1.907	10	0		CAAERP
C[NH+](C)CCOCCNC(=O)[C@H]1C[NH2+]CCOC1	ZINC000643784314	372926304	/nfs/dbraw/zinc/92/63/04/372926304.db2.gz	QMZCSZJSDOWVEJ-NSHDSACASA-N	2	0	259.350	-1.083	10	0		CAAERP
CN1CCO[C@@H](CNC(=O)NC[C@H]2C[N@H+](C)CCN2C)C1	ZINC000332826002	373007837	/nfs/dbraw/zinc/00/78/37/373007837.db2.gz	KMLMROMERSGTJN-STQMWFEESA-N	2	0	299.419	-1.138	10	0		CAAERP
C[NH+](C)[C@H]1CCN(S(=O)(=O)C[C@@H]2C[NH2+]CCO2)C1	ZINC000310919692	373256519	/nfs/dbraw/zinc/25/65/19/373256519.db2.gz	GZLRNYQIVFRUHS-QWRGUYRKSA-N	2	0	277.390	-1.060	10	0		CAAERP
C[NH+](C)[C@@H]1CCN(S(=O)(=O)C[C@@H]2C[NH2+]CCO2)C1	ZINC000310919691	373256696	/nfs/dbraw/zinc/25/66/96/373256696.db2.gz	GZLRNYQIVFRUHS-MNOVXSKESA-N	2	0	277.390	-1.060	10	0		CAAERP
CN1CCOC[C@@H]1CNC(=O)[C@H]1C[NH2+]CCOC1	ZINC000638610120	373443595	/nfs/dbraw/zinc/44/35/95/373443595.db2.gz	IOTBFODTXBHKKX-QWRGUYRKSA-N	2	0	257.334	-1.331	10	0		CAAERP
NC(=O)OC[C@H]1NC(=[NH2+])N2CCC(O)(O)[C@@]23NC(=[NH2+])N[C@@H]13	ZINC000002504754	409475009	/nfs/dbraw/zinc/47/50/09/409475009.db2.gz	RPQXVSUAYFXFJA-JUVKHROJSA-N	2	0	299.291	-3.852	10	0	in-vitro	CAAERP
NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCC[NH2+]1	ZINC000005134637	170069612	/nfs/dbraw/zinc/06/96/12/170069612.db2.gz	IJBDKIOLZUIJJH-UWVGGRQHSA-N	2	0	299.375	-2.046	10	0		CAAERP
[NH3+]CCNCC[NH2+]CCNCC[NH2+]CCNCC[NH3+]	ZINC000022591086	171393522	/nfs/dbraw/zinc/39/35/22/171393522.db2.gz	AQGNVWRYTKPRMR-UHFFFAOYSA-N	4	0	275.445	-3.148	10	0		CAAERP
C[NH+](C)CCCN1CCN(CC[NH3+])S1(=O)=O	ZINC000077432314	177268480	/nfs/dbraw/zinc/26/84/80/177268480.db2.gz	UHDZVLVGQCGSKI-UHFFFAOYSA-N	2	0	250.368	-1.241	10	0		CAAERP
C[NH+](C)CCN1CCN(C[C@@](C)([NH3+])C(N)=O)CC1	ZINC000061653121	521764325	/nfs/dbraw/zinc/76/43/25/521764325.db2.gz	HCUNNIMJCGVMDW-GFCCVEGCSA-N	2	0	257.382	-1.632	10	0		CAAERP
C[NH2+][C@H](CN1CCN(CC[NH+](C)C)CC1)C(N)=O	ZINC000061653090	522468539	/nfs/dbraw/zinc/46/85/39/522468539.db2.gz	QKWNOHGLJRPFTH-LLVKDONJSA-N	2	0	257.382	-1.761	10	0		CAAERP
[NH3+]CCNC(=O)C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12	ZINC000049562958	527185470	/nfs/dbraw/zinc/18/54/70/527185470.db2.gz	IORFBQHSLQCVCJ-ZJUUUORDSA-N	2	0	254.334	-1.196	10	0		CAAERP
COC[C@H]([NH3+])C(=O)NC[C@@H]1C[N@@H+]2CCN1CCC2	ZINC000394383129	545498599	/nfs/dbraw/zinc/49/85/99/545498599.db2.gz	WJYJPRLJMQTLAQ-MNOVXSKESA-N	2	0	256.350	-1.534	10	0		CAAERP
COC[C@@H]([NH3+])C(=O)NC[C@@H]1C[N@@H+]2CCN1CCC2	ZINC000394383127	545498641	/nfs/dbraw/zinc/49/86/41/545498641.db2.gz	WJYJPRLJMQTLAQ-GHMZBOCLSA-N	2	0	256.350	-1.534	10	0		CAAERP
C[NH+](C)C[C@@H](N)C(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725260665	545502525	/nfs/dbraw/zinc/50/25/25/545502525.db2.gz	XRGXAOWQYDIEJJ-SECBINFHSA-N	2	0	252.322	-1.145	10	0		CAAERP
C[NH+](C)C[C@H](N)C(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725260666	545502572	/nfs/dbraw/zinc/50/25/72/545502572.db2.gz	XRGXAOWQYDIEJJ-VIFPVBQESA-N	2	0	252.322	-1.145	10	0		CAAERP
[NH3+][C@@H]1COC[C@H]1C(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725258637	545502615	/nfs/dbraw/zinc/50/26/15/545502615.db2.gz	VNDIUNVITRQPSW-RKDXNWHRSA-N	2	0	251.290	-1.060	10	0		CAAERP
[NH3+][C@H]1COC[C@@H]1C(=O)Nc1ccnn1C1C[NH2+]C1	ZINC000725258636	545502989	/nfs/dbraw/zinc/50/29/89/545502989.db2.gz	VNDIUNVITRQPSW-IUCAKERBSA-N	2	0	251.290	-1.060	10	0		CAAERP
C[NH+](C)[C@H]1CCN(S(=O)(=O)N2CC[NH2+]CC2)C1	ZINC000062966181	656322098	/nfs/dbraw/zinc/32/20/98/656322098.db2.gz	MBPVFWDYQAXXDK-JTQLQIEISA-N	2	0	262.379	-1.228	10	0		CAAERP