smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccco5)c43)C2)CC1	ZINC000008300409	291202617	/nfs/dbraw/zinc/20/26/17/291202617.db2.gz	JCWZBLPRULQXSM-DLBZAZTESA-N	1	1	424.501	2.124	10	0	biogenic	HEAEMO
CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1cc(C)cc(C)c1	ZINC000035421913	558791525	/nfs/dbraw/zinc/79/15/25/558791525.db2.gz	WCACYQHNAGAOFC-NRFANRHFSA-N	1	1	400.567	2.052	10	0		HEAEMO
CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1cc(C)cc(C)c1	ZINC000035421913	558791526	/nfs/dbraw/zinc/79/15/26/558791526.db2.gz	WCACYQHNAGAOFC-NRFANRHFSA-N	1	1	400.567	2.052	10	0		HEAEMO
COCCN(C)c1cnn([C@H]2CCC[N@H+](Cc3cccc(OC)c3OC)C2)c(=O)c1	ZINC000583621932	560777411	/nfs/dbraw/zinc/77/74/11/560777411.db2.gz	VGZLECLBYQQXTG-SFHVURJKSA-N	1	1	416.522	2.180	10	0		HEAEMO
COCCN(C)c1cnn([C@H]2CCC[N@@H+](Cc3cccc(OC)c3OC)C2)c(=O)c1	ZINC000583621932	560777413	/nfs/dbraw/zinc/77/74/13/560777413.db2.gz	VGZLECLBYQQXTG-SFHVURJKSA-N	1	1	416.522	2.180	10	0		HEAEMO
COC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207420	569109736	/nfs/dbraw/zinc/10/97/36/569109736.db2.gz	TZKARFSORKHPEO-ZDUSSCGKSA-N	1	1	411.524	2.076	10	0		HEAEMO
COC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207420	569109737	/nfs/dbraw/zinc/10/97/37/569109737.db2.gz	TZKARFSORKHPEO-ZDUSSCGKSA-N	1	1	411.524	2.076	10	0		HEAEMO
COCCN(C)c1cnn([C@@H]2CCC[N@@H+](CCOc3cccc(OC)c3)C2)c(=O)c1	ZINC000328608101	569419299	/nfs/dbraw/zinc/41/92/99/569419299.db2.gz	XYXSDOISHDSHAJ-GOSISDBHSA-N	1	1	416.522	2.050	10	0		HEAEMO
Cc1cccc(NC(=O)c2coc(CN3CC[NH+](C[C@@H](O)COC(C)C)CC3)n2)c1	ZINC000034677317	557364921	/nfs/dbraw/zinc/36/49/21/557364921.db2.gz	IMTCQOQDDKNPMM-LJQANCHMSA-N	1	1	416.522	2.139	10	0		HEAEMO
COc1ccc(C[N@@H+](CCN2CCOCC2)C[C@@H](O)COc2ccccc2)cc1	ZINC000036032111	569081103	/nfs/dbraw/zinc/08/11/03/569081103.db2.gz	DLKJYQDWMINWRF-OAQYLSRUSA-N	1	1	400.519	2.269	10	0		HEAEMO
Cn1cc(C[NH+]2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)c2ccccc21	ZINC000065330085	569225038	/nfs/dbraw/zinc/22/50/38/569225038.db2.gz	URYMRBYCLNFYQH-UHFFFAOYSA-N	1	1	418.497	2.248	10	0		HEAEMO
Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCCC[N@@H+]1C[C@H](C)C[C@H](C)C1	ZINC000015727692	571262046	/nfs/dbraw/zinc/26/20/46/571262046.db2.gz	WQPLDGSNAZVPTF-IYBDPMFKSA-N	1	1	415.538	2.466	10	0		HEAEMO
COc1ccc2nccc([C@@H](OC(C)=O)[C@@H]3C[C@@H]4CC[N@H+]3C[C@]4(O)[C@H](C)O)c2c1	ZINC000077270109	559000133	/nfs/dbraw/zinc/00/01/33/559000133.db2.gz	DGPBLFZAYXMSRB-ZKTGKHNDSA-N	1	1	400.475	2.054	10	0	in-vitro	HEAEMO
CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1cc(C)cc(C)c1	ZINC000035421912	558791576	/nfs/dbraw/zinc/79/15/76/558791576.db2.gz	WCACYQHNAGAOFC-OAQYLSRUSA-N	1	1	400.567	2.052	10	0		HEAEMO
CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)C(=O)c1cc(C)cc(C)c1	ZINC000035421912	558791579	/nfs/dbraw/zinc/79/15/79/558791579.db2.gz	WCACYQHNAGAOFC-OAQYLSRUSA-N	1	1	400.567	2.052	10	0		HEAEMO
Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CC[NH2+]CC1)Cc1ccc(F)cc1	ZINC000046140923	558839670	/nfs/dbraw/zinc/83/96/70/558839670.db2.gz	SJDDDHGYQQYQOZ-UHFFFAOYSA-N	1	1	419.522	2.012	10	0		HEAEMO
C[C@@H](CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1)c1ccccc1	ZINC000046140948	558839711	/nfs/dbraw/zinc/83/97/11/558839711.db2.gz	DGAULQYQDOXEAI-IBGZPJMESA-N	1	1	415.559	2.168	10	0		HEAEMO
O=C(c1cccc(Cl)c1)N(CCS(=O)(=O)N1CC[NH2+]CC1)C1CCCCC1	ZINC000064605602	558964745	/nfs/dbraw/zinc/96/47/45/558964745.db2.gz	HMNQXJPRRRFIBJ-UHFFFAOYSA-N	1	1	413.971	2.350	10	0		HEAEMO
CN(C)S(=O)(=O)NC[C@H]1CCC[N@H+](Cc2coc3ccc(Cl)cc3c2=O)C1	ZINC000011839098	559261540	/nfs/dbraw/zinc/26/15/40/559261540.db2.gz	IHPVKFRQKMYNJA-CYBMUJFWSA-N	1	1	413.927	2.054	10	0		HEAEMO
CN(C)S(=O)(=O)NC[C@H]1CCC[N@@H+](Cc2coc3ccc(Cl)cc3c2=O)C1	ZINC000011839098	559261541	/nfs/dbraw/zinc/26/15/41/559261541.db2.gz	IHPVKFRQKMYNJA-CYBMUJFWSA-N	1	1	413.927	2.054	10	0		HEAEMO
CC[N@H+]1CCC[C@H]1CNC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O	ZINC000005109197	568979042	/nfs/dbraw/zinc/97/90/42/568979042.db2.gz	AWKRZAGVTRCSMV-HNNXBMFYSA-N	1	1	401.536	2.400	10	0		HEAEMO
CCC[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@@H](O)COCC	ZINC000036206694	569109554	/nfs/dbraw/zinc/10/95/54/569109554.db2.gz	FHOPGFAOMLIGOM-CYBMUJFWSA-N	1	1	411.524	2.079	10	0		HEAEMO
CCC[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@@H](O)COCC	ZINC000036206694	569109556	/nfs/dbraw/zinc/10/95/56/569109556.db2.gz	FHOPGFAOMLIGOM-CYBMUJFWSA-N	1	1	411.524	2.079	10	0		HEAEMO
COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C)CC1)n(Cc1ccc(F)cc1)c2=O	ZINC000065306692	569220640	/nfs/dbraw/zinc/22/06/40/569220640.db2.gz	AZXRIICDQBJEDL-UHFFFAOYSA-N	1	1	410.449	2.122	10	0		HEAEMO
O=C1C=c2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)c(Cl)cc2=N1	ZINC000085343611	569284958	/nfs/dbraw/zinc/28/49/58/569284958.db2.gz	JBEPTYAAQBNKJW-UHFFFAOYSA-N	1	1	410.930	2.255	10	0		HEAEMO
CN(C(=O)c1ccc(Cn2cnnn2)cc1)[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1	ZINC000012002710	558308738	/nfs/dbraw/zinc/30/87/38/558308738.db2.gz	DHEBWMGFWLORSL-JOCHJYFZSA-N	1	1	416.529	2.425	10	0		HEAEMO
COC1(c2nc(-c3cnccn3)no2)CC[NH+]([C@H](C)C(=O)Nc2ccccc2)CC1	ZINC000583615946	560776438	/nfs/dbraw/zinc/77/64/38/560776438.db2.gz	UCCYQGOEOKAYOZ-OAHLLOKOSA-N	1	1	408.462	2.491	10	0		HEAEMO
CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C	ZINC000036206664	569109676	/nfs/dbraw/zinc/10/96/76/569109676.db2.gz	KJGIGCBRERECBV-CYBMUJFWSA-N	1	1	411.524	2.078	10	0		HEAEMO
CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C	ZINC000036206664	569109678	/nfs/dbraw/zinc/10/96/78/569109678.db2.gz	KJGIGCBRERECBV-CYBMUJFWSA-N	1	1	411.524	2.078	10	0		HEAEMO
CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3ccco3)c4=O)C2)CC1	ZINC000004260322	291202699	/nfs/dbraw/zinc/20/26/99/291202699.db2.gz	FTPKWONYYPZYRT-DLBZAZTESA-N	1	1	424.501	2.124	10	0	biogenic	HEAEMO
COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4ccoc4)CC3)nc(N)c2cc1OC	ZINC000027414059	536895140	/nfs/dbraw/zinc/89/51/40/536895140.db2.gz	NNMCIWBYFKCLHG-ONEGZZNKSA-N	1	1	409.446	2.184	10	0		HEAEMO
CC[C@H](C)[N@H+]1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1	ZINC000014740395	560756778	/nfs/dbraw/zinc/75/67/78/560756778.db2.gz	PXSBJJKEEJRTMC-SFHVURJKSA-N	1	1	423.561	2.245	10	0		HEAEMO
O[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CNC1CC[NH2+]CC1	ZINC000077262995	291213916	/nfs/dbraw/zinc/21/39/16/291213916.db2.gz	JMSKFVGWXPIWCZ-ILWGZMRPSA-N	1	1	401.507	2.046	10	0		HEAEMO
CC[N@H+]1CCC[C@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1	ZINC000103581351	559156398	/nfs/dbraw/zinc/15/63/98/559156398.db2.gz	SUTKUKCHSDEOJS-SBUREZEXSA-N	1	1	424.501	2.493	10	0		HEAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1	ZINC000103581346	559156433	/nfs/dbraw/zinc/15/64/33/559156433.db2.gz	SUTKUKCHSDEOJS-HXOBKFHXSA-N	1	1	424.501	2.493	10	0		HEAEMO
Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nc(-c4cncnc4)no3)[C@H](C)C2)c1	ZINC000029043100	568815623	/nfs/dbraw/zinc/81/56/23/568815623.db2.gz	ZPDYUPGYNGOZNZ-QGZVFWFLSA-N	1	1	421.505	2.166	10	0		HEAEMO
COCCN(C)c1cnn([C@H]2CCC[N@@H+](CCOc3cccc(OC)c3)C2)c(=O)c1	ZINC000328608102	569419303	/nfs/dbraw/zinc/41/93/03/569419303.db2.gz	XYXSDOISHDSHAJ-SFHVURJKSA-N	1	1	416.522	2.050	10	0		HEAEMO
CC(C)CCNC(=O)c1coc(CN2CC[NH+](C[C@H](O)c3ccccc3)CC2)n1	ZINC000034677432	557364952	/nfs/dbraw/zinc/36/49/52/557364952.db2.gz	WKQRQQSSXXKXTR-FQEVSTJZSA-N	1	1	400.523	2.302	10	0		HEAEMO
COC(=O)N1c2ccccc2[C@@]23[C@@H]4C[N@H+]5CCC[C@@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53	ZINC000096023666	559089706	/nfs/dbraw/zinc/08/97/06/559089706.db2.gz	WLIDZKOEMWHMRI-UYUNAAPYSA-N	1	1	410.470	2.270	10	0	biogenic	HEAEMO
COCCN(C)c1cnn([C@@H]2CCC[N@H+](Cc3cccc(OC)c3OC)C2)c(=O)c1	ZINC000583621931	560777322	/nfs/dbraw/zinc/77/73/22/560777322.db2.gz	VGZLECLBYQQXTG-GOSISDBHSA-N	1	1	416.522	2.180	10	0		HEAEMO
COCCN(C)c1cnn([C@@H]2CCC[N@@H+](Cc3cccc(OC)c3OC)C2)c(=O)c1	ZINC000583621931	560777324	/nfs/dbraw/zinc/77/73/24/560777324.db2.gz	VGZLECLBYQQXTG-GOSISDBHSA-N	1	1	416.522	2.180	10	0		HEAEMO
Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3nc(-c4cncnc4)no3)[C@@H](C)C2)c1	ZINC000029043102	568815702	/nfs/dbraw/zinc/81/57/02/568815702.db2.gz	ZPDYUPGYNGOZNZ-KRWDZBQOSA-N	1	1	421.505	2.166	10	0		HEAEMO
CCC[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@H](O)COCC	ZINC000036206693	569109601	/nfs/dbraw/zinc/10/96/01/569109601.db2.gz	FHOPGFAOMLIGOM-ZDUSSCGKSA-N	1	1	411.524	2.079	10	0		HEAEMO
CCC[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@H](O)COCC	ZINC000036206693	569109603	/nfs/dbraw/zinc/10/96/03/569109603.db2.gz	FHOPGFAOMLIGOM-ZDUSSCGKSA-N	1	1	411.524	2.079	10	0		HEAEMO
COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccco2)n1	ZINC000005433967	291209687	/nfs/dbraw/zinc/20/96/87/291209687.db2.gz	LPNHSFNKLCWQAO-FMWKFLBASA-N	1	1	408.458	2.482	10	0		HEAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1	ZINC000003670163	535566574	/nfs/dbraw/zinc/56/65/74/535566574.db2.gz	SUTKUKCHSDEOJS-UZUQRXQVSA-N	1	1	424.501	2.493	10	0		HEAEMO
COC(=O)[C@@H](C)NC(=O)C1CC[NH+](C2CCN(CCCc3ccccc3)CC2)CC1	ZINC000011874178	558291772	/nfs/dbraw/zinc/29/17/72/558291772.db2.gz	QQXQZCLSZVXKSJ-LJQANCHMSA-N	1	1	415.578	2.473	10	0		HEAEMO
COc1ccc(C[N@@H+](CCN2CCOCC2)C[C@H](O)COc2ccccc2)cc1	ZINC000036032109	569081011	/nfs/dbraw/zinc/08/10/11/569081011.db2.gz	DLKJYQDWMINWRF-NRFANRHFSA-N	1	1	400.519	2.269	10	0		HEAEMO
O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@@H+](CCOc2cccc(F)c2)C1	ZINC000328608103	569419223	/nfs/dbraw/zinc/41/92/23/569419223.db2.gz	XYXXYGKGRQCFTP-GOSISDBHSA-N	1	1	416.497	2.059	10	0		HEAEMO
O=C(c1c[nH]nc1[C@@H]1CCC[N@@H+](CCc2ccc3c(c2)CCO3)C1)N1CCOCC1	ZINC000328602698	569416607	/nfs/dbraw/zinc/41/66/07/569416607.db2.gz	CGJIEBDBCOYJLK-LJQANCHMSA-N	1	1	410.518	2.239	10	0		HEAEMO
CCOC(=O)C1CCN(Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCC3)c2)CC1	ZINC000011817826	559260552	/nfs/dbraw/zinc/26/05/52/559260552.db2.gz	QROMGYROCUDSMO-HXUWFJFHSA-N	1	1	420.550	2.306	10	0		HEAEMO
CC[C@@H](C)[N@H+]1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1	ZINC000014740394	560756811	/nfs/dbraw/zinc/75/68/11/560756811.db2.gz	PXSBJJKEEJRTMC-GOSISDBHSA-N	1	1	423.561	2.245	10	0		HEAEMO
CC(C)Cc1ncc(C[N@@H+]2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1	ZINC000328604874	569417815	/nfs/dbraw/zinc/41/78/15/569417815.db2.gz	LRHAASSRSXRUJY-AEFFLSMTSA-N	1	1	417.579	2.306	10	0		HEAEMO
CC(C)Cc1ncc(C[N@H+]2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1	ZINC000328604874	569417816	/nfs/dbraw/zinc/41/78/16/569417816.db2.gz	LRHAASSRSXRUJY-AEFFLSMTSA-N	1	1	417.579	2.306	10	0		HEAEMO
CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)[N@H+]1C	ZINC000035442523	291203998	/nfs/dbraw/zinc/20/39/98/291203998.db2.gz	XZILMXAXOBURBI-ZVDOUQERSA-N	1	1	420.985	2.362	10	0	biogenic	HEAEMO
CN1CC[NH+](CCCNC(=O)[C@H]2Cc3ccccc3N2C(=O)c2ccccc2)CC1	ZINC000022937713	558725920	/nfs/dbraw/zinc/72/59/20/558725920.db2.gz	ICYJWBPVXSSIQB-JOCHJYFZSA-N	1	1	406.530	2.012	10	0		HEAEMO
O=C(NC[C@H]1CCCO1)c1csc(CN2CC[NH+](Cc3ccccc3)CC2)n1	ZINC000034685175	571313621	/nfs/dbraw/zinc/31/36/21/571313621.db2.gz	GKHQKBVZBXOEBE-GOSISDBHSA-N	1	1	400.548	2.370	10	0		HEAEMO
CC1CCN(c2nc3c(c(N4CC[NH+](C)CC4)n2)CN(C(=O)c2ccco2)CC3)CC1	ZINC000034676674	132794275	/nfs/dbraw/zinc/79/42/75/132794275.db2.gz	RDYOXSYGEQHVGV-UHFFFAOYSA-N	1	1	424.549	2.256	10	0		HEAEMO
O[C@H](COCc1ccco1)C[N@H+](CCN1CCOCC1)Cc1ccc(F)cc1F	ZINC000036104010	569092324	/nfs/dbraw/zinc/09/23/24/569092324.db2.gz	IEJTYLVMQTUDLU-IBGZPJMESA-N	1	1	410.461	2.270	10	0		HEAEMO
O[C@H](COCc1ccco1)C[N@@H+](CCN1CCOCC1)Cc1ccc(F)cc1F	ZINC000036104010	569092327	/nfs/dbraw/zinc/09/23/27/569092327.db2.gz	IEJTYLVMQTUDLU-IBGZPJMESA-N	1	1	410.461	2.270	10	0		HEAEMO
O[C@@H](COCc1ccco1)C[N@H+](CCN1CCOCC1)Cc1ccc(F)cc1F	ZINC000036104009	569092337	/nfs/dbraw/zinc/09/23/37/569092337.db2.gz	IEJTYLVMQTUDLU-LJQANCHMSA-N	1	1	410.461	2.270	10	0		HEAEMO
O[C@@H](COCc1ccco1)C[N@@H+](CCN1CCOCC1)Cc1ccc(F)cc1F	ZINC000036104009	569092338	/nfs/dbraw/zinc/09/23/38/569092338.db2.gz	IEJTYLVMQTUDLU-LJQANCHMSA-N	1	1	410.461	2.270	10	0		HEAEMO
O=C(c1c[nH]nc1[C@H]1CCC[N@@H+](CCc2ccc3c(c2)CCO3)C1)N1CCOCC1	ZINC000328602697	569416557	/nfs/dbraw/zinc/41/65/57/569416557.db2.gz	CGJIEBDBCOYJLK-IBGZPJMESA-N	1	1	410.518	2.239	10	0		HEAEMO
CN(C(=O)c1ccc(Cn2cnnn2)cc1)[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1	ZINC000012002720	558308650	/nfs/dbraw/zinc/30/86/50/558308650.db2.gz	DHEBWMGFWLORSL-QFIPXVFZSA-N	1	1	416.529	2.425	10	0		HEAEMO
CCN(CC)C(=O)[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O	ZINC000003830280	568736865	/nfs/dbraw/zinc/73/68/65/568736865.db2.gz	JSZILQVIPPROJI-FHWLQOOXSA-N	1	1	404.507	2.423	10	0	world	HEAEMO
O=c1cc(N2CC[C@H](O)C2)cnn1[C@H]1CCC[N@@H+](Cc2cccc3cnccc32)C1	ZINC000328604220	569417363	/nfs/dbraw/zinc/41/73/63/569417363.db2.gz	IZYABHHCFHMPLF-FPOVZHCZSA-N	1	1	405.502	2.200	10	0		HEAEMO
CC(C)Cc1ncc(C[N@@H+]2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1	ZINC000328604875	569417837	/nfs/dbraw/zinc/41/78/37/569417837.db2.gz	LRHAASSRSXRUJY-WMZOPIPTSA-N	1	1	417.579	2.306	10	0		HEAEMO
CC(C)Cc1ncc(C[N@H+]2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1	ZINC000328604875	569417838	/nfs/dbraw/zinc/41/78/38/569417838.db2.gz	LRHAASSRSXRUJY-WMZOPIPTSA-N	1	1	417.579	2.306	10	0		HEAEMO
CCOC(=O)C1CCN(Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCC3)c2)CC1	ZINC000011817825	559260520	/nfs/dbraw/zinc/26/05/20/559260520.db2.gz	QROMGYROCUDSMO-FQEVSTJZSA-N	1	1	420.550	2.306	10	0		HEAEMO
COc1ccc(OC[C@@H](O)C[N@@H+](CCN2CCOCC2)Cc2ccc(F)cc2)cc1	ZINC000036102460	569091935	/nfs/dbraw/zinc/09/19/35/569091935.db2.gz	KEIQMPAJNALFRX-NRFANRHFSA-N	1	1	418.509	2.408	10	0		HEAEMO
COCCC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C	ZINC000036204710	569109537	/nfs/dbraw/zinc/10/95/37/569109537.db2.gz	NBLMJVNUNNFPPI-INIZCTEOSA-N	1	1	411.568	2.473	10	0		HEAEMO
COCCC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C	ZINC000036204710	569109539	/nfs/dbraw/zinc/10/95/39/569109539.db2.gz	NBLMJVNUNNFPPI-INIZCTEOSA-N	1	1	411.568	2.473	10	0		HEAEMO
O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@@H+](CCOc2cccc(F)c2)C1	ZINC000328608104	569419318	/nfs/dbraw/zinc/41/93/18/569419318.db2.gz	XYXXYGKGRQCFTP-SFHVURJKSA-N	1	1	416.497	2.059	10	0		HEAEMO
CN(C)CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2C[NH+](C)C)c1=O	ZINC000004237219	291204946	/nfs/dbraw/zinc/20/49/46/291204946.db2.gz	STCVQLMTRRJTIL-PKOBYXMFSA-N	1	1	408.546	2.084	10	0	biogenic	HEAEMO
Cc1ccc(C[N@@H+]2CCN(Cc3cnc(N4CCOCC4)s3)C[C@H]2CCO)cc1	ZINC000036385657	524457672	/nfs/dbraw/zinc/45/76/72/524457672.db2.gz	JFTQDJZGLSNDMT-HXUWFJFHSA-N	1	1	416.591	2.357	10	0		HEAEMO
Cc1ccc(C[N@H+]2CCN(Cc3cnc(N4CCOCC4)s3)C[C@H]2CCO)cc1	ZINC000036385657	524457680	/nfs/dbraw/zinc/45/76/80/524457680.db2.gz	JFTQDJZGLSNDMT-HXUWFJFHSA-N	1	1	416.591	2.357	10	0		HEAEMO
Cc1cccc(NC(=O)c2coc(CN3CC[NH+](C[C@H](O)COC(C)C)CC3)n2)c1	ZINC000034677316	557364889	/nfs/dbraw/zinc/36/48/89/557364889.db2.gz	IMTCQOQDDKNPMM-IBGZPJMESA-N	1	1	416.522	2.139	10	0		HEAEMO
COC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207421	569109567	/nfs/dbraw/zinc/10/95/67/569109567.db2.gz	TZKARFSORKHPEO-CYBMUJFWSA-N	1	1	411.524	2.076	10	0		HEAEMO
COC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207421	569109568	/nfs/dbraw/zinc/10/95/68/569109568.db2.gz	TZKARFSORKHPEO-CYBMUJFWSA-N	1	1	411.524	2.076	10	0		HEAEMO
Cc1cc(C[N@H+]2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F	ZINC000328602759	569416667	/nfs/dbraw/zinc/41/66/67/569416667.db2.gz	CVEWIFQNIOGJGN-SFHVURJKSA-N	1	1	400.498	2.489	10	0		HEAEMO
COc1cc2[nH+]c(N3CCN(C(=O)C4=C[C@H]5C=C[C@@H]4CC5)CC3)nc(N)c2cc1OC	ZINC000002558658	536895513	/nfs/dbraw/zinc/89/55/13/536895513.db2.gz	MXXRJJCMLRPJOF-LSDHHAIUSA-N	1	1	421.501	2.400	10	0	in-vitro	HEAEMO
COC(=O)c1ccccc1NC(=O)N1CCC[N@@H+]([C@H]2CCN(CC3CC3)C2=O)CC1	ZINC000097097783	568714064	/nfs/dbraw/zinc/71/40/64/568714064.db2.gz	MSWFPRYLMDZEHJ-IBGZPJMESA-N	1	1	414.506	2.024	10	0		HEAEMO
COC(=O)c1ccccc1NC(=O)N1CCC[N@H+]([C@H]2CCN(CC3CC3)C2=O)CC1	ZINC000097097783	568714068	/nfs/dbraw/zinc/71/40/68/568714068.db2.gz	MSWFPRYLMDZEHJ-IBGZPJMESA-N	1	1	414.506	2.024	10	0		HEAEMO
CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C	ZINC000036206665	569109716	/nfs/dbraw/zinc/10/97/16/569109716.db2.gz	KJGIGCBRERECBV-ZDUSSCGKSA-N	1	1	411.524	2.078	10	0		HEAEMO
CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C	ZINC000036206665	569109718	/nfs/dbraw/zinc/10/97/18/569109718.db2.gz	KJGIGCBRERECBV-ZDUSSCGKSA-N	1	1	411.524	2.078	10	0		HEAEMO
COc1ccc(OC[C@H](O)C[N@@H+](CCN2CCOCC2)Cc2ccc(F)cc2)cc1	ZINC000036102458	569091992	/nfs/dbraw/zinc/09/19/92/569091992.db2.gz	KEIQMPAJNALFRX-OAQYLSRUSA-N	1	1	418.509	2.408	10	0		HEAEMO
CC(C)CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Cl)cc1	ZINC000046140855	558839674	/nfs/dbraw/zinc/83/96/74/558839674.db2.gz	LNTGQILEBBHNIY-UHFFFAOYSA-N	1	1	401.960	2.063	10	0		HEAEMO
CN(C)S(=O)(=O)NC[C@@H]1CCC[N@H+](Cc2coc3ccc(Cl)cc3c2=O)C1	ZINC000011839096	559261385	/nfs/dbraw/zinc/26/13/85/559261385.db2.gz	IHPVKFRQKMYNJA-ZDUSSCGKSA-N	1	1	413.927	2.054	10	0		HEAEMO
CN(C)S(=O)(=O)NC[C@@H]1CCC[N@@H+](Cc2coc3ccc(Cl)cc3c2=O)C1	ZINC000011839096	559261386	/nfs/dbraw/zinc/26/13/86/559261386.db2.gz	IHPVKFRQKMYNJA-ZDUSSCGKSA-N	1	1	413.927	2.054	10	0		HEAEMO
Cc1cc(C[N@H+]2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F	ZINC000328602758	569416580	/nfs/dbraw/zinc/41/65/80/569416580.db2.gz	CVEWIFQNIOGJGN-GOSISDBHSA-N	1	1	400.498	2.489	10	0		HEAEMO
CCNC(=O)N1CCc2nc(N3CC[NH+](C)CC3)nc(Oc3cccc(F)c3)c2C1	ZINC000034757058	557458982	/nfs/dbraw/zinc/45/89/82/557458982.db2.gz	WFTRNHXVOQERLU-UHFFFAOYSA-N	1	1	414.485	2.247	10	0		HEAEMO
COC(=O)CC[C@H]1C[N@@H+](Cc2coc3ccccc3c2=O)CC[C@H]1N1CCOCC1	ZINC000020776535	558412193	/nfs/dbraw/zinc/41/21/93/558412193.db2.gz	PGIHJEZSTBCQSF-FXAWDEMLSA-N	1	1	414.502	2.269	10	0		HEAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O	ZINC000005109192	568979427	/nfs/dbraw/zinc/97/94/27/568979427.db2.gz	AWKRZAGVTRCSMV-OAHLLOKOSA-N	1	1	401.536	2.400	10	0		HEAEMO
CC[N@H+]1CCC[C@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1	ZINC000004575593	132279098	/nfs/dbraw/zinc/27/90/98/132279098.db2.gz	SUTKUKCHSDEOJS-GAJHUEQPSA-N	1	1	424.501	2.493	10	0		HEAEMO
Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@H+](Cc2cccc(F)c2)C1	ZINC000011784505	558275601	/nfs/dbraw/zinc/27/56/01/558275601.db2.gz	ZRDPTRDYGSPABA-MSOLQXFVSA-N	1	1	404.511	2.153	10	0		HEAEMO
Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)[N@@H+](Cc2cccc(F)c2)C1	ZINC000011784505	558275604	/nfs/dbraw/zinc/27/56/04/558275604.db2.gz	ZRDPTRDYGSPABA-MSOLQXFVSA-N	1	1	404.511	2.153	10	0		HEAEMO
Nc1c[nH+]c2cc(I)cc(I)c2c1N	ZINC000584881853	558627395	/nfs/dbraw/zinc/62/73/95/558627395.db2.gz	FIMBSEXGGTXQKY-UHFFFAOYSA-N	1	1	410.984	2.439	10	0		HEAEMO
C[C@H](CN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccccc1)c1ccccc1	ZINC000046140949	558839715	/nfs/dbraw/zinc/83/97/15/558839715.db2.gz	DGAULQYQDOXEAI-LJQANCHMSA-N	1	1	415.559	2.168	10	0		HEAEMO
CC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1cccn1Cc1cccc(OC)c1	ZINC000022468949	568768657	/nfs/dbraw/zinc/76/86/57/568768657.db2.gz	LWOUOSDEDJXHJY-JOCHJYFZSA-N	1	1	401.551	2.450	10	0		HEAEMO
O=C(NC[C@@H]1CCCO1)c1csc(CN2CC[NH+](Cc3ccccc3)CC2)n1	ZINC000034685174	571313588	/nfs/dbraw/zinc/31/35/88/571313588.db2.gz	GKHQKBVZBXOEBE-SFHVURJKSA-N	1	1	400.548	2.370	10	0		HEAEMO
CN1CC[NH+](CCCNC(=O)[C@@H]2Cc3ccccc3N2C(=O)c2ccccc2)CC1	ZINC000022937711	558725770	/nfs/dbraw/zinc/72/57/70/558725770.db2.gz	ICYJWBPVXSSIQB-QFIPXVFZSA-N	1	1	406.530	2.012	10	0		HEAEMO
COC1(c2nc(-c3cnccn3)no2)CC[NH+]([C@@H](C)C(=O)Nc2ccccc2)CC1	ZINC000583615945	560776408	/nfs/dbraw/zinc/77/64/08/560776408.db2.gz	UCCYQGOEOKAYOZ-HNNXBMFYSA-N	1	1	408.462	2.491	10	0		HEAEMO
CC(C)CCNC(=O)c1coc(CN2CC[NH+](C[C@@H](O)c3ccccc3)CC2)n1	ZINC000034677433	557365005	/nfs/dbraw/zinc/36/50/05/557365005.db2.gz	WKQRQQSSXXKXTR-HXUWFJFHSA-N	1	1	400.523	2.302	10	0		HEAEMO
CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1cc3ccccc3o1)CC2	ZINC000023337341	558549739	/nfs/dbraw/zinc/54/97/39/558549739.db2.gz	RAAMJKHKZPZUSO-LJQANCHMSA-N	1	1	417.535	2.329	10	0		HEAEMO
COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CC[N@H+](C1CCOCC1)CC2	ZINC000014974839	568502841	/nfs/dbraw/zinc/50/28/41/568502841.db2.gz	LYOVUDANHYKJCG-UHFFFAOYSA-N	1	1	412.486	2.251	10	0		HEAEMO
COC(=O)c1ccccc1NC(=O)N1CCC[N@@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1	ZINC000097097780	568713950	/nfs/dbraw/zinc/71/39/50/568713950.db2.gz	MSWFPRYLMDZEHJ-LJQANCHMSA-N	1	1	414.506	2.024	10	0		HEAEMO
COC(=O)c1ccccc1NC(=O)N1CCC[N@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1	ZINC000097097780	568713952	/nfs/dbraw/zinc/71/39/52/568713952.db2.gz	MSWFPRYLMDZEHJ-LJQANCHMSA-N	1	1	414.506	2.024	10	0		HEAEMO
CC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1cccn1Cc1cccc(OC)c1	ZINC000022468943	568768817	/nfs/dbraw/zinc/76/88/17/568768817.db2.gz	LWOUOSDEDJXHJY-QFIPXVFZSA-N	1	1	401.551	2.450	10	0		HEAEMO
CCOC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1	ZINC000036340187	569141512	/nfs/dbraw/zinc/14/15/12/569141512.db2.gz	WXBBNBNXZFOAAO-FQEVSTJZSA-N	1	1	402.514	2.343	10	0		HEAEMO
COCCC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C	ZINC000036204713	569109561	/nfs/dbraw/zinc/10/95/61/569109561.db2.gz	NBLMJVNUNNFPPI-MRXNPFEDSA-N	1	1	411.568	2.473	10	0		HEAEMO
COCCC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C	ZINC000036204713	569109562	/nfs/dbraw/zinc/10/95/62/569109562.db2.gz	NBLMJVNUNNFPPI-MRXNPFEDSA-N	1	1	411.568	2.473	10	0		HEAEMO
O=c1cc(N2CC[C@H](O)C2)cnn1[C@@H]1CCC[N@@H+](Cc2cccc3cnccc32)C1	ZINC000328604219	569417372	/nfs/dbraw/zinc/41/73/72/569417372.db2.gz	IZYABHHCFHMPLF-CTNGQTDRSA-N	1	1	405.502	2.200	10	0		HEAEMO
CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1cc3ccccc3o1)CC2	ZINC000023337343	558549764	/nfs/dbraw/zinc/54/97/64/558549764.db2.gz	RAAMJKHKZPZUSO-IBGZPJMESA-N	1	1	417.535	2.329	10	0		HEAEMO
CC(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314	ZINC000072180724	558930618	/nfs/dbraw/zinc/93/06/18/558930618.db2.gz	HULCZJLVCAMAJD-QOFIPBISSA-N	1	1	411.498	2.381	10	0	in-vitro	HEAEMO
CCOC[C@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1	ZINC000036340186	569141494	/nfs/dbraw/zinc/14/14/94/569141494.db2.gz	WXBBNBNXZFOAAO-HXUWFJFHSA-N	1	1	402.514	2.343	10	0		HEAEMO
COc1cc(CNCCC[NH2+]CCO)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000013733366	558587529	/nfs/dbraw/zinc/58/75/29/558587529.db2.gz	WJVXXWDIXREMIJ-UHFFFAOYSA-N	1	1	401.507	2.083	10	0		HEAEMO