smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccccc3F)co2)CC1	ZINC000034677587	518717546	/nfs/dbraw/zinc/71/75/46/518717546.db2.gz	RODRWOXRFTUKRF-GOSISDBHSA-N	0	1	416.497	2.188	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	ZINC000025177932	523560507	/nfs/dbraw/zinc/56/05/07/523560507.db2.gz	OTBFEAKPXOCXJV-HXUWFJFHSA-N	0	1	423.469	2.001	50	30		HEEAMN
Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1cccs1)O2	ZINC000020591190	525314467	/nfs/dbraw/zinc/31/44/67/525314467.db2.gz	RAQKZANCTCEKAS-PDGQHHTCSA-N	0	1	400.500	2.488	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(OC)c1	ZINC000013691329	558855763	/nfs/dbraw/zinc/85/57/63/558855763.db2.gz	NCMOMQYWDPVSNL-IBGZPJMESA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000102751451	560825613	/nfs/dbraw/zinc/82/56/13/560825613.db2.gz	XGONWBGTPFCYPO-LFVOPCPISA-N	0	1	412.490	2.029	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1OC	ZINC000102925457	560834373	/nfs/dbraw/zinc/83/43/73/560834373.db2.gz	LZFKPCQXWOCABY-WOOAAIBNSA-N	0	1	411.458	2.082	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC	ZINC000104239409	560849936	/nfs/dbraw/zinc/84/99/36/560849936.db2.gz	SKSPRRKZPINXCG-SELCWUDQSA-N	0	1	400.431	2.280	50	30		HEEAMN
N#Cc1ccc(NC(=O)CCN2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1	ZINC000025051443	568739799	/nfs/dbraw/zinc/73/97/99/568739799.db2.gz	BCLUUGLGJZCQIV-UHFFFAOYSA-N	0	1	412.515	2.330	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000004039806	568880000	/nfs/dbraw/zinc/88/00/00/568880000.db2.gz	FIRWVKCMAHZNJB-IBGZPJMESA-N	0	1	419.485	2.486	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000004039806	568880001	/nfs/dbraw/zinc/88/00/01/568880001.db2.gz	FIRWVKCMAHZNJB-IBGZPJMESA-N	0	1	419.485	2.486	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	ZINC000004039301	568880024	/nfs/dbraw/zinc/88/00/24/568880024.db2.gz	MAMOXQWWQNHBGJ-LJQANCHMSA-N	0	1	405.458	2.178	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	ZINC000004039301	568880025	/nfs/dbraw/zinc/88/00/25/568880025.db2.gz	MAMOXQWWQNHBGJ-LJQANCHMSA-N	0	1	405.458	2.178	50	30		HEEAMN
COC(=O)c1cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1	ZINC000013063003	569408401	/nfs/dbraw/zinc/40/84/01/569408401.db2.gz	QOEVQDSQKMIWKQ-CYBMUJFWSA-N	0	1	403.372	2.180	50	30		HEEAMN
COC(=O)c1cc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1	ZINC000013063003	569408402	/nfs/dbraw/zinc/40/84/02/569408402.db2.gz	QOEVQDSQKMIWKQ-CYBMUJFWSA-N	0	1	403.372	2.180	50	30		HEEAMN
Cc1nn(CCC#N)c(C)c1CCC(=O)NCC1(N2CCOCC2)CCCCC1	ZINC000024049805	558586725	/nfs/dbraw/zinc/58/67/25/558586725.db2.gz	MYXZKOKAPQKWNO-UHFFFAOYSA-N	0	1	401.555	2.498	50	30		HEEAMN
NC(=NN=Cc1cccs1)Sc1cc(O)n(-c2cccc([N+](=O)[O-])c2)c1O	ZINC000015919628	558761903	/nfs/dbraw/zinc/76/19/03/558761903.db2.gz	WVZIEZPMQHHEDM-VVSAQIQQSA-N	0	1	403.445	2.370	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000013693426	558856260	/nfs/dbraw/zinc/85/62/60/558856260.db2.gz	PBIGIMUXXQOUIJ-IBGZPJMESA-N	0	1	412.490	2.185	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c(OC)c1	ZINC000102744211	560823810	/nfs/dbraw/zinc/82/38/10/560823810.db2.gz	RUURTNPZEKEOTH-GHNGSUTGSA-N	0	1	400.431	2.280	50	30		HEEAMN
CN1CCN(c2ncccc2CNC(=O)[C@H](C#N)c2ccc3ccccc3n2)CC1	ZINC000095453897	568615836	/nfs/dbraw/zinc/61/58/36/568615836.db2.gz	CCSUBAALAGNKAL-LJQANCHMSA-N	0	1	400.486	2.305	50	30		HEEAMN
C/C(Cl)=C/Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000253531576	569382713	/nfs/dbraw/zinc/38/27/13/569382713.db2.gz	PPTYIGKHTOOGDJ-TWXBRFKNSA-N	0	1	417.813	2.332	50	30		HEEAMN
O=C1N=C(NN=C2NC(=O)[C@H](C=C(O)c3ccc4c(c3)CCCC4)S2)CS1	ZINC000009914750	569394474	/nfs/dbraw/zinc/39/44/74/569394474.db2.gz	AIVNVINPMSAWAC-AWEZNQCLSA-N	0	1	402.501	2.496	50	30		HEEAMN
O=C1N=C(NN=C2NC(=O)C(C=C(O)c3ccc4c(c3)CCCC4)S2)CS1	ZINC000009914750	569394476	/nfs/dbraw/zinc/39/44/76/569394476.db2.gz	AIVNVINPMSAWAC-AWEZNQCLSA-N	0	1	402.501	2.496	50	30		HEEAMN
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	ZINC000082051437	569403197	/nfs/dbraw/zinc/40/31/97/569403197.db2.gz	BUWIFPKVTZBSPO-LVDXXPOPSA-N	0	1	412.534	2.126	50	30	biogenic	HEEAMN
C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)CC)ncc2Cl)s1	ZINC000008868066	571129693	/nfs/dbraw/zinc/12/96/93/571129693.db2.gz	ZRLKXEHBIHZRRI-UHFFFAOYSA-N	0	1	405.914	2.306	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	ZINC000005135281	557637833	/nfs/dbraw/zinc/63/78/33/557637833.db2.gz	YERVUXCUVBERMZ-HXUWFJFHSA-N	0	1	407.470	2.301	50	30		HEEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	ZINC000008740961	557803693	/nfs/dbraw/zinc/80/36/93/557803693.db2.gz	UVISHWXQJCACBW-IBGZPJMESA-N	0	1	411.433	2.131	50	30		HEEAMN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccccc1	ZINC000020028363	558322833	/nfs/dbraw/zinc/32/28/33/558322833.db2.gz	UGFIWYJCCQLTSL-HXUWFJFHSA-N	0	1	408.454	2.303	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c(OC)c1	ZINC000102744206	560823779	/nfs/dbraw/zinc/82/37/79/560823779.db2.gz	RUURTNPZEKEOTH-SELCWUDQSA-N	0	1	400.431	2.280	50	30		HEEAMN
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN(C)C	ZINC000102748040	560824262	/nfs/dbraw/zinc/82/42/62/560824262.db2.gz	NERGUCRQURIBHF-LFVOPCPISA-N	0	1	412.490	2.029	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102878712	560833547	/nfs/dbraw/zinc/83/35/47/560833547.db2.gz	JTRZRXSXYGFEEV-JBCNATCCSA-N	0	1	422.481	2.449	50	30		HEEAMN
Cc1csc([C@@H](C#N)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)n1	ZINC000006606159	569071238	/nfs/dbraw/zinc/07/12/38/569071238.db2.gz	RDWIYYGTUCIMTO-HNNXBMFYSA-N	0	1	406.485	2.343	50	30		HEEAMN
Cc1csc(C(C#N)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)n1	ZINC000006606159	569071239	/nfs/dbraw/zinc/07/12/39/569071239.db2.gz	RDWIYYGTUCIMTO-HNNXBMFYSA-N	0	1	406.485	2.343	50	30		HEEAMN
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)o1	ZINC000009357406	571251227	/nfs/dbraw/zinc/25/12/27/571251227.db2.gz	ATAPBRRUCMARFS-WOOAAIBNSA-N	0	1	412.442	2.343	50	30		HEEAMN
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)o1	ZINC000009357403	571251247	/nfs/dbraw/zinc/25/12/47/571251247.db2.gz	ATAPBRRUCMARFS-LFVOPCPISA-N	0	1	412.442	2.343	50	30		HEEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	ZINC000008740962	557803765	/nfs/dbraw/zinc/80/37/65/557803765.db2.gz	UVISHWXQJCACBW-LJQANCHMSA-N	0	1	411.433	2.131	50	30		HEEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	ZINC000019884520	558301809	/nfs/dbraw/zinc/30/18/09/558301809.db2.gz	IIXZPROPBDIPLR-IBGZPJMESA-N	0	1	411.433	2.131	50	30		HEEAMN
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)o1	ZINC000020219253	558348459	/nfs/dbraw/zinc/34/84/59/558348459.db2.gz	SBZVSXCOWOHGNI-LJQANCHMSA-N	0	1	412.442	2.499	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1OC	ZINC000013123260	558517908	/nfs/dbraw/zinc/51/79/08/558517908.db2.gz	BEEYEJORAHPGAW-LJQANCHMSA-N	0	1	411.458	2.239	50	30		HEEAMN
Cc1ncc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1	ZINC000013692365	558856216	/nfs/dbraw/zinc/85/62/16/558856216.db2.gz	SEOKPLRBMWIESM-HXUWFJFHSA-N	0	1	422.485	2.004	50	30		HEEAMN
CCOC(=O)c1[nH]cnc1N=C1SC(=CC(=O)OC)C(=O)N1c1ccccc1	ZINC000004817894	559115647	/nfs/dbraw/zinc/11/56/47/559115647.db2.gz	WHFGLUPIZLGLSC-LPRUQQNVSA-N	0	1	400.416	2.411	50	30		HEEAMN
O=C1c2ccccc2C(=O)C(N2CCOCC2)C1=NS(=O)(=O)c1cccs1	ZINC000004940405	559212678	/nfs/dbraw/zinc/21/26/78/559212678.db2.gz	PHJVSDBJGGOOKQ-CYVLTUHYSA-N	0	1	404.469	2.333	50	30		HEEAMN
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NC[C@H]2CCC[N@@H+]2CC)c1=O	ZINC000101351084	560793383	/nfs/dbraw/zinc/79/33/83/560793383.db2.gz	WFLQHZCLARWZPG-CQSZACIVSA-N	0	1	415.490	2.124	50	30		HEEAMN
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCN[C@H](C)C3)nc2c1=O	ZINC000072432838	568920313	/nfs/dbraw/zinc/92/03/13/568920313.db2.gz	KJZWWKLUGZCHFX-CQSZACIVSA-N	0	1	411.893	2.436	50	30		HEEAMN
O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccccc1	ZINC000006424064	569048447	/nfs/dbraw/zinc/04/84/47/569048447.db2.gz	BIGSYVOYUKTKHP-SFHVURJKSA-N	0	1	412.398	2.182	50	30		HEEAMN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	ZINC000006812692	569136586	/nfs/dbraw/zinc/13/65/86/569136586.db2.gz	BPNPJSXPHOUMMH-SELCWUDQSA-N	0	1	400.431	2.280	50	30		HEEAMN
C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCC3CCCCC3)co2)CC1	ZINC000034677484	518728855	/nfs/dbraw/zinc/72/88/55/518728855.db2.gz	ZLFXCQCGKVYWAI-IBGZPJMESA-N	0	1	404.555	2.429	50	30		HEEAMN
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	ZINC000020029285	524173711	/nfs/dbraw/zinc/17/37/11/524173711.db2.gz	MWTGHGXXOATNGX-KRWDZBQOSA-N	0	1	400.431	2.437	50	30		HEEAMN
N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	ZINC000002284748	557685577	/nfs/dbraw/zinc/68/55/77/557685577.db2.gz	LURXONOAEQVTAK-SFHVURJKSA-N	0	1	401.470	2.432	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1OC	ZINC000009312574	557836360	/nfs/dbraw/zinc/83/63/60/557836360.db2.gz	BCSBRPFNYIXNED-FQEVSTJZSA-N	0	1	424.453	2.418	50	30		HEEAMN
C[N@H+]1CC=C2C(C(=O)[O-])=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Br)[C@@H]2C1	ZINC000004457793	558590180	/nfs/dbraw/zinc/59/01/80/558590180.db2.gz	GFFQYXYPBWSFTC-CJNGLKHVSA-N	0	1	413.275	2.365	50	30		HEEAMN
CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)CCC#N)cc2c1=O	ZINC000004660958	558873656	/nfs/dbraw/zinc/87/36/56/558873656.db2.gz	CVQZZDUAEKJCHB-UHFFFAOYSA-N	0	1	418.519	2.324	50	30		HEEAMN
C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1	ZINC000004811589	559069204	/nfs/dbraw/zinc/06/92/04/559069204.db2.gz	CEHLCZYUDBHVIG-MRXNPFEDSA-N	0	1	407.474	2.319	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(OC)c1	ZINC000102741748	560823644	/nfs/dbraw/zinc/82/36/44/560823644.db2.gz	JUAZSVVXPFUAOA-WOOAAIBNSA-N	0	1	411.458	2.082	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(OC)c1	ZINC000102741746	560823662	/nfs/dbraw/zinc/82/36/62/560823662.db2.gz	JUAZSVVXPFUAOA-LFVOPCPISA-N	0	1	411.458	2.082	50	30		HEEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	ZINC000102871896	560830194	/nfs/dbraw/zinc/83/01/94/560830194.db2.gz	WGCAIBSULWKLMI-WOOAAIBNSA-N	0	1	411.410	2.232	50	30		HEEAMN
O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccccc1	ZINC000102885730	560834137	/nfs/dbraw/zinc/83/41/37/560834137.db2.gz	XXPGXDOOUDWQJC-GHNGSUTGSA-N	0	1	412.398	2.025	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	ZINC000004039295	568880006	/nfs/dbraw/zinc/88/00/06/568880006.db2.gz	MAMOXQWWQNHBGJ-IBGZPJMESA-N	0	1	405.458	2.178	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	ZINC000004039295	568880007	/nfs/dbraw/zinc/88/00/07/568880007.db2.gz	MAMOXQWWQNHBGJ-IBGZPJMESA-N	0	1	405.458	2.178	50	30		HEEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000006658869	569083628	/nfs/dbraw/zinc/08/36/28/569083628.db2.gz	XWRRBLYOSOBOPC-LCJLFDQKSA-N	0	1	403.407	2.220	50	30		HEEAMN
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(CC)cc3)NC(=O)N2)CC1	ZINC000067286595	571064671	/nfs/dbraw/zinc/06/46/71/571064671.db2.gz	BJTQIYDZDLBKCO-NRFANRHFSA-N	0	1	412.534	2.224	50	30		HEEAMN
C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCC3CCCCC3)co2)CC1	ZINC000034677485	518718803	/nfs/dbraw/zinc/71/88/03/518718803.db2.gz	ZLFXCQCGKVYWAI-LJQANCHMSA-N	0	1	404.555	2.429	50	30		HEEAMN
C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1	ZINC000034677366	518727274	/nfs/dbraw/zinc/72/72/74/518727274.db2.gz	SCKATCOPESMHRG-IBGZPJMESA-N	0	1	416.497	2.188	50	30		HEEAMN
COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CCN(CCO)CC3)C2=O)cc1	ZINC000020590151	523419837	/nfs/dbraw/zinc/41/98/37/523419837.db2.gz	AQDXZIWWJRVFSF-STZFKDTASA-N	0	1	424.497	2.435	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	ZINC000020533586	558384957	/nfs/dbraw/zinc/38/49/57/558384957.db2.gz	GAWGLYNHWZHVHA-HXUWFJFHSA-N	0	1	424.453	2.303	50	30		HEEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2cccnc2)cc1	ZINC000013127548	558519406	/nfs/dbraw/zinc/51/94/06/558519406.db2.gz	ITAUPAKDRDKYLC-IBGZPJMESA-N	0	1	412.442	2.068	50	30		HEEAMN
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ncccn2)CC1	ZINC000061999356	560565268	/nfs/dbraw/zinc/56/52/68/560565268.db2.gz	BUWIFPKVTZBSPO-PLFDUVPRSA-N	0	1	412.534	2.126	50	30	biogenic	HEEAMN
CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1	ZINC000005574980	560623387	/nfs/dbraw/zinc/62/33/87/560623387.db2.gz	VATXDPFNBCOQSF-UHFFFAOYSA-N	0	1	401.444	2.162	50	30		HEEAMN
CCOC(=O)c1ccc(N=Cc2c(=O)[nH]c(=O)n(-c3ccc(OC)cc3)c2O)cc1	ZINC000101601653	560797433	/nfs/dbraw/zinc/79/74/33/560797433.db2.gz	YBACIXRVYUBUSM-WSDLNYQXSA-N	0	1	409.398	2.167	50	30		HEEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O	ZINC000217610720	569039093	/nfs/dbraw/zinc/03/90/93/569039093.db2.gz	CYDWTTIPFAIBSY-YECIBEDOSA-N	0	1	419.868	2.313	50	30		HEEAMN
C=CCN1C(=O)N[C@@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCN(CC)CC1	ZINC000035991754	518841532	/nfs/dbraw/zinc/84/15/32/518841532.db2.gz	JTEAABCMOGOIRT-IBGZPJMESA-N	0	1	418.563	2.455	50	30		HEEAMN
C=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCN(CC)CC1	ZINC000035991755	518841597	/nfs/dbraw/zinc/84/15/97/518841597.db2.gz	JTEAABCMOGOIRT-LJQANCHMSA-N	0	1	418.563	2.455	50	30		HEEAMN
COc1ccc(C(=N)NOC(=O)CCNC(=O)c2ccccc2Br)cc1	ZINC000040227670	523368442	/nfs/dbraw/zinc/36/84/42/523368442.db2.gz	DCRMDYDREZZPQS-UHFFFAOYSA-N	0	1	420.263	2.441	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000020714062	525223897	/nfs/dbraw/zinc/22/38/97/525223897.db2.gz	CRJKEWYKAIUBIC-LJQANCHMSA-N	0	1	410.474	2.242	50	30		HEEAMN
CCOc1ccc(NC(=N)NC(=N)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	ZINC000004643115	558780768	/nfs/dbraw/zinc/78/07/68/558780768.db2.gz	GOYLQXDOPUKJQO-UHFFFAOYSA-N	0	1	407.478	2.466	50	30		HEEAMN
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1c(O)coc1Nc1ccccc1	ZINC000100719362	559259786	/nfs/dbraw/zinc/25/97/86/559259786.db2.gz	OMAUASVWTHGXSX-UHFFFAOYSA-N	0	1	412.354	2.428	50	30		HEEAMN
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C1=C(Nc2ccccc2)OCC1=O	ZINC000100719362	559259787	/nfs/dbraw/zinc/25/97/87/559259787.db2.gz	OMAUASVWTHGXSX-UHFFFAOYSA-N	0	1	412.354	2.428	50	30		HEEAMN
C#CC[C@]1(C(=O)NC[C@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747782	559272366	/nfs/dbraw/zinc/27/23/66/559272366.db2.gz	CDIHPOCCCVKTMW-PGRDOPGGSA-N	0	1	407.555	2.252	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	ZINC000102741812	560823619	/nfs/dbraw/zinc/82/36/19/560823619.db2.gz	KYYHIZXAKMDWGC-LFVOPCPISA-N	0	1	403.442	2.449	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	ZINC000102872870	560830306	/nfs/dbraw/zinc/83/03/06/560830306.db2.gz	PIWQHXZIUYXHFK-WENBPLFZSA-N	0	1	419.485	2.329	50	30		HEEAMN
Cc1csc([C@H](C#N)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)n1	ZINC000006606156	569071261	/nfs/dbraw/zinc/07/12/61/569071261.db2.gz	RDWIYYGTUCIMTO-OAHLLOKOSA-N	0	1	406.485	2.343	50	30		HEEAMN
Cc1csc(C(C#N)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)n1	ZINC000006606156	569071262	/nfs/dbraw/zinc/07/12/62/569071262.db2.gz	RDWIYYGTUCIMTO-OAHLLOKOSA-N	0	1	406.485	2.343	50	30		HEEAMN
Cn1c2c([nH]c1=NN=Cc1ccco1)n(C)c(=O)n(Cc1ccc(Cl)cc1)c2=O	ZINC000008655028	571098896	/nfs/dbraw/zinc/09/88/96/571098896.db2.gz	VPUPAWAPHRAYNK-UFFVCSGVSA-N	0	1	412.837	2.174	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1OC	ZINC000020219531	523556904	/nfs/dbraw/zinc/55/69/04/523556904.db2.gz	OIMKABKKOOZTSM-LJQANCHMSA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1ccc(C(=O)C(C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1	ZINC000032682225	523777477	/nfs/dbraw/zinc/77/74/77/523777477.db2.gz	YDMUHDKJWQYEOW-QGZVFWFLSA-N	0	1	422.466	2.454	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)c(OC)c1	ZINC000013731251	558861141	/nfs/dbraw/zinc/86/11/41/558861141.db2.gz	RVFPIUYMLZBCNE-IBGZPJMESA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN(C)C	ZINC000102748037	560824198	/nfs/dbraw/zinc/82/41/98/560824198.db2.gz	NERGUCRQURIBHF-WOOAAIBNSA-N	0	1	412.490	2.029	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102878715	560833562	/nfs/dbraw/zinc/83/35/62/560833562.db2.gz	JTRZRXSXYGFEEV-MRJHHRETSA-N	0	1	422.481	2.449	50	30		HEEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c1C	ZINC000004040157	568880009	/nfs/dbraw/zinc/88/00/09/568880009.db2.gz	CGOWAJMRKZSERN-KRWDZBQOSA-N	0	1	415.446	2.151	50	30		HEEAMN
Cc1nn(-c2ncnc3nc[nH]c32)c2c1[C@@H](c1ccc(C#N)cc1)SCC(=O)N2	ZINC000031809782	568932297	/nfs/dbraw/zinc/93/22/97/568932297.db2.gz	XVHBGKGDPYFRMV-MRXNPFEDSA-N	0	1	402.443	2.493	50	30		HEEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009450544	571259914	/nfs/dbraw/zinc/25/99/14/571259914.db2.gz	CPHOCKDEGAQCIH-YDGRJCAWSA-N	0	1	419.406	2.100	50	30		HEEAMN
C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1	ZINC000034678411	518718249	/nfs/dbraw/zinc/71/82/49/518718249.db2.gz	IPUOPMHQEIGXPC-GOSISDBHSA-N	0	1	414.506	2.380	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	ZINC000102650571	525944755	/nfs/dbraw/zinc/94/47/55/525944755.db2.gz	DJINHFQVLWSMNF-YDJIHCHBSA-N	0	1	407.470	2.144	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	ZINC000013690445	558855596	/nfs/dbraw/zinc/85/55/96/558855596.db2.gz	GALMACUIZDIDHL-GOSISDBHSA-N	0	1	400.454	2.316	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(OC)c1	ZINC000013691328	558855838	/nfs/dbraw/zinc/85/58/38/558855838.db2.gz	NCMOMQYWDPVSNL-LJQANCHMSA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1cccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1	ZINC000019564090	558924038	/nfs/dbraw/zinc/92/40/38/558924038.db2.gz	GIYQLRHFRACIHC-FQEVSTJZSA-N	0	1	423.469	2.001	50	30		HEEAMN
C#CC[C@@]1(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747860	559272350	/nfs/dbraw/zinc/27/23/50/559272350.db2.gz	CDIHPOCCCVKTMW-GCJKJVERSA-N	0	1	407.555	2.252	50	30		HEEAMN
C#CC[C@@]1(C(=O)NC[C@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747805	559272392	/nfs/dbraw/zinc/27/23/92/559272392.db2.gz	CDIHPOCCCVKTMW-AVRDEDQJSA-N	0	1	407.555	2.252	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F	ZINC000102735684	560822866	/nfs/dbraw/zinc/82/28/66/560822866.db2.gz	PSLDOHDOYHOSLJ-GHNGSUTGSA-N	0	1	400.454	2.159	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	ZINC000102751857	560825581	/nfs/dbraw/zinc/82/55/81/560825581.db2.gz	LNPPBXRGOODVKL-SELCWUDQSA-N	0	1	400.454	2.159	50	30		HEEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O	ZINC000103012436	560836577	/nfs/dbraw/zinc/83/65/77/560836577.db2.gz	CYDWTTIPFAIBSY-OEBNWMLRSA-N	0	1	419.868	2.313	50	30		HEEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c1C	ZINC000004040161	568880014	/nfs/dbraw/zinc/88/00/14/568880014.db2.gz	CGOWAJMRKZSERN-QGZVFWFLSA-N	0	1	415.446	2.151	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1	ZINC000006160438	569015518	/nfs/dbraw/zinc/01/55/18/569015518.db2.gz	BBHMKCCOCKYZNC-NHFXJNLRSA-N	0	1	408.454	2.441	50	30		HEEAMN
C=CCOc1ccccc1CN1CCc2nnc(CCNC(=O)c3ccco3)n2CC1	ZINC000020118855	569018697	/nfs/dbraw/zinc/01/86/97/569018697.db2.gz	KLCIGHRKNMWPMJ-UHFFFAOYSA-N	0	1	421.501	2.467	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1OC	ZINC000006294699	569038235	/nfs/dbraw/zinc/03/82/35/569038235.db2.gz	ALJDVWXNULXVRM-SELCWUDQSA-N	0	1	400.431	2.280	50	30		HEEAMN
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	ZINC000006812715	569136638	/nfs/dbraw/zinc/13/66/38/569136638.db2.gz	PQRUBURHFQREJI-HVESIFNPSA-N	0	1	400.431	2.280	50	30		HEEAMN
C=CCOc1ccccc1CN1CCc2nnc(CCNC(=O)C3CCC3)n2CC1	ZINC000020911199	519070318	/nfs/dbraw/zinc/07/03/18/519070318.db2.gz	IPIKNIIUUYXTSH-UHFFFAOYSA-N	0	1	409.534	2.360	50	30		HEEAMN
N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	ZINC000002284749	557685496	/nfs/dbraw/zinc/68/54/96/557685496.db2.gz	LURXONOAEQVTAK-GOSISDBHSA-N	0	1	401.470	2.432	50	30		HEEAMN
CC(=NN=c1nc(N2CCCC2)[nH]c(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1	ZINC000012343326	558386329	/nfs/dbraw/zinc/38/63/29/558386329.db2.gz	NGCUIHSSBDGQCS-OEAKJJBVSA-N	0	1	412.454	2.053	50	30		HEEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccn2)cc1	ZINC000013127439	558519066	/nfs/dbraw/zinc/51/90/66/558519066.db2.gz	CLDDGNXOTYBOHN-IBGZPJMESA-N	0	1	412.442	2.068	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1OC	ZINC000102730458	560822353	/nfs/dbraw/zinc/82/23/53/560822353.db2.gz	DYEQJJDGKNGZHE-WOOAAIBNSA-N	0	1	411.458	2.082	50	30		HEEAMN
COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN(C)C	ZINC000102742467	560823599	/nfs/dbraw/zinc/82/35/99/560823599.db2.gz	ZTUHMUCIKBHNMX-LFVOPCPISA-N	0	1	410.474	2.085	50	30		HEEAMN
CC(=O)C1=CCC(=NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)C=C1	ZINC000334158231	568862920	/nfs/dbraw/zinc/86/29/20/568862920.db2.gz	ZZYJKWCLPFZYFR-SFHVURJKSA-N	0	1	421.496	2.187	50	30		HEEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000009580584	571270427	/nfs/dbraw/zinc/27/04/27/571270427.db2.gz	HCZLFVSLOQCRIH-LCJLFDQKSA-N	0	1	403.407	2.220	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F	ZINC000013719318	558859364	/nfs/dbraw/zinc/85/93/64/558859364.db2.gz	GALJLPHNNRWDBF-SFHVURJKSA-N	0	1	400.454	2.316	50	30		HEEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000100162499	559167384	/nfs/dbraw/zinc/16/73/84/559167384.db2.gz	CYDWTTIPFAIBSY-HFZRNFMZSA-N	0	1	419.868	2.313	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1OC	ZINC000102486947	560811946	/nfs/dbraw/zinc/81/19/46/560811946.db2.gz	YVMYQBJEHXINQZ-YDJIHCHBSA-N	0	1	424.453	2.262	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000004039812	568879991	/nfs/dbraw/zinc/87/99/91/568879991.db2.gz	FIRWVKCMAHZNJB-LJQANCHMSA-N	0	1	419.485	2.486	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000004039812	568879992	/nfs/dbraw/zinc/87/99/92/568879992.db2.gz	FIRWVKCMAHZNJB-LJQANCHMSA-N	0	1	419.485	2.486	50	30		HEEAMN
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1c(F)cccc1F)C2	ZINC000014533992	569002999	/nfs/dbraw/zinc/00/29/99/569002999.db2.gz	XKJGHXQEMFQYGO-OAHLLOKOSA-N	0	1	416.472	2.467	50	30		HEEAMN
COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)c1ccc(OC)cc1O	ZINC000004861421	569012589	/nfs/dbraw/zinc/01/25/89/569012589.db2.gz	AGSSSXPKNBFAAT-ZHACJKMWSA-N	0	1	418.490	2.064	50	30		HEEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000008816619	571121234	/nfs/dbraw/zinc/12/12/34/571121234.db2.gz	ABKCJFUHPHEPQI-LSHDLFTRSA-N	0	1	424.848	2.277	50	30		HEEAMN
C=CCN1C(=O)c2ccc(C(=O)Nc3ccccc3N3CCN(C)CC3)cc2C1=O	ZINC000032675955	518850984	/nfs/dbraw/zinc/85/09/84/518850984.db2.gz	FUWKSYRBXJRGHK-UHFFFAOYSA-N	0	1	404.470	2.473	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@]12c1ccccc1N(C)C2=O	ZINC000024147392	521754584	/nfs/dbraw/zinc/75/45/84/521754584.db2.gz	XWEBBMPMFYQCHS-QHCPKHFHSA-N	0	1	423.444	2.096	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@]12c1ccccc1N(C)C2=O	ZINC000024147396	521755815	/nfs/dbraw/zinc/75/58/15/521755815.db2.gz	XWEBBMPMFYQCHS-HSZRJFAPSA-N	0	1	423.444	2.096	50	30		HEEAMN
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	ZINC000020029286	558323633	/nfs/dbraw/zinc/32/36/33/558323633.db2.gz	MWTGHGXXOATNGX-QGZVFWFLSA-N	0	1	400.431	2.437	50	30		HEEAMN
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000013682734	558854714	/nfs/dbraw/zinc/85/47/14/558854714.db2.gz	LSLKIZJAMUMVGS-IBGZPJMESA-N	0	1	412.490	2.185	50	30		HEEAMN
Cn1c2nc(NN=Cc3cccnc3)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O	ZINC000585158437	559063975	/nfs/dbraw/zinc/06/39/75/559063975.db2.gz	KSVJOFPKHFAZLQ-OEAKJJBVSA-N	0	1	419.445	2.146	50	30		HEEAMN
N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c(O)cn3Cc3ccco3)c12	ZINC000023936772	559185869	/nfs/dbraw/zinc/18/58/69/559185869.db2.gz	MWSVDTZOLDWUPM-UHFFFAOYSA-N	0	1	403.446	2.452	50	30		HEEAMN
COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN(C)C	ZINC000102742465	560823640	/nfs/dbraw/zinc/82/36/40/560823640.db2.gz	ZTUHMUCIKBHNMX-WOOAAIBNSA-N	0	1	410.474	2.085	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1	ZINC000006160436	569015492	/nfs/dbraw/zinc/01/54/92/569015492.db2.gz	BBHMKCCOCKYZNC-YDJIHCHBSA-N	0	1	408.454	2.441	50	30		HEEAMN
N#Cc1ccc(CN2CCCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)cc1	ZINC000012916629	569022389	/nfs/dbraw/zinc/02/23/89/569022389.db2.gz	ZYKXMBJBXJTUIM-UHFFFAOYSA-N	0	1	418.497	2.408	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000006786590	569061153	/nfs/dbraw/zinc/06/11/53/569061153.db2.gz	VHLUVHVBYMDJFH-LJQANCHMSA-N	0	1	413.426	2.283	50	30	biogenic	HEEAMN
COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)ccc1O	ZINC000006781109	569120402	/nfs/dbraw/zinc/12/04/02/569120402.db2.gz	KQQRITCBGUBADK-LJQANCHMSA-N	0	1	410.426	2.115	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	ZINC000009380576	571253728	/nfs/dbraw/zinc/25/37/28/571253728.db2.gz	WUQRSTULLQPQMW-HXUWFJFHSA-N	0	1	424.453	2.418	50	30		HEEAMN
C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccccc3F)co2)CC1	ZINC000034677586	518728235	/nfs/dbraw/zinc/72/82/35/518728235.db2.gz	RODRWOXRFTUKRF-SFHVURJKSA-N	0	1	416.497	2.188	50	30		HEEAMN
COc1ccccc1/C=C1\Oc2c(c(C)cc(O)c2CN2CCN(CCO)CC2)C1=O	ZINC000020590598	524322387	/nfs/dbraw/zinc/32/23/87/524322387.db2.gz	ORHKCYAKEHKGPY-STZFKDTASA-N	0	1	424.497	2.435	50	30		HEEAMN
NC(=NN=Cc1ccc(O)cc1)Sc1cc(O)n(-c2cccc([N+](=O)[O-])c2)c1O	ZINC000002053016	557301604	/nfs/dbraw/zinc/30/16/04/557301604.db2.gz	MCGRXWIRNHOURY-VYXQJKENSA-N	0	1	413.415	2.014	50	30		HEEAMN
Cn1nnnc1-c1cccc(NS(=O)(=O)c2cccc(Br)c2C#N)c1	ZINC000328589874	559166197	/nfs/dbraw/zinc/16/61/97/559166197.db2.gz	MBQAIUFWPLWFEP-UHFFFAOYSA-N	0	1	419.264	2.312	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000100450250	559202851	/nfs/dbraw/zinc/20/28/51/559202851.db2.gz	AJSVBOSBWQDHMA-WENBPLFZSA-N	0	1	419.485	2.329	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000102546482	560814717	/nfs/dbraw/zinc/81/47/17/560814717.db2.gz	YOWQMTOHIMNYJS-HVESIFNPSA-N	0	1	403.456	2.187	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c(OC)c1	ZINC000102748931	560824377	/nfs/dbraw/zinc/82/43/77/560824377.db2.gz	ZQQBTZWKXGRUQV-LFVOPCPISA-N	0	1	411.458	2.082	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000102926390	560834324	/nfs/dbraw/zinc/83/43/24/560834324.db2.gz	LSJMWFBYZYHLDC-ZMESVYRVSA-N	0	1	405.458	2.021	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1OC	ZINC000102925453	560834357	/nfs/dbraw/zinc/83/43/57/560834357.db2.gz	LZFKPCQXWOCABY-LFVOPCPISA-N	0	1	411.458	2.082	50	30		HEEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000102928693	560834589	/nfs/dbraw/zinc/83/45/89/560834589.db2.gz	MGJGTGROALJGEM-LFVOPCPISA-N	0	1	413.426	2.478	50	30		HEEAMN
NC(=O)[C@H]1CC(C(=O)Nc2nc(-c3ccc(F)cc3)n[nH]2)=NN1c1ccc(F)cc1	ZINC000012920965	569023150	/nfs/dbraw/zinc/02/31/50/569023150.db2.gz	ICZUSYKCFMZULX-OAHLLOKOSA-N	0	1	411.372	2.458	50	30		HEEAMN
CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	ZINC000002274217	569327660	/nfs/dbraw/zinc/32/76/60/569327660.db2.gz	NGBVENJXVZRGIZ-MRXNPFEDSA-N	0	1	424.505	2.432	50	30		HEEAMN
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(CC)cc3)NC(=O)N2)CC1	ZINC000067286592	571064530	/nfs/dbraw/zinc/06/45/30/571064530.db2.gz	BJTQIYDZDLBKCO-OAQYLSRUSA-N	0	1	412.534	2.224	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	ZINC000025177940	523559833	/nfs/dbraw/zinc/55/98/33/523559833.db2.gz	OTBFEAKPXOCXJV-FQEVSTJZSA-N	0	1	423.469	2.001	50	30		HEEAMN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	ZINC000020264397	558352458	/nfs/dbraw/zinc/35/24/58/558352458.db2.gz	MYRFJNNQQBKLCR-SFHVURJKSA-N	0	1	400.431	2.437	50	30		HEEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccnc2)cc1	ZINC000013127546	558519419	/nfs/dbraw/zinc/51/94/19/558519419.db2.gz	ITAUPAKDRDKYLC-LJQANCHMSA-N	0	1	412.442	2.068	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000013693427	558856311	/nfs/dbraw/zinc/85/63/11/558856311.db2.gz	PBIGIMUXXQOUIJ-LJQANCHMSA-N	0	1	412.490	2.185	50	30		HEEAMN
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000013724225	558860257	/nfs/dbraw/zinc/86/02/57/558860257.db2.gz	AISDZLJYXFODAM-LJQANCHMSA-N	0	1	410.474	2.242	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1OC	ZINC000005576895	560624758	/nfs/dbraw/zinc/62/47/58/560624758.db2.gz	HAHKPTAUTXGZPA-WOOAAIBNSA-N	0	1	411.458	2.082	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1OC	ZINC000102486958	560811916	/nfs/dbraw/zinc/81/19/16/560811916.db2.gz	YVMYQBJEHXINQZ-NHFXJNLRSA-N	0	1	424.453	2.262	50	30		HEEAMN
COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000102742437	560823659	/nfs/dbraw/zinc/82/36/59/560823659.db2.gz	QJOBIZRZDCRLQV-LFVOPCPISA-N	0	1	410.474	2.085	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	ZINC000102892057	560833064	/nfs/dbraw/zinc/83/30/64/560833064.db2.gz	YKIIIZSLVXWTQD-NHFXJNLRSA-N	0	1	424.453	2.262	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	ZINC000104204031	560849802	/nfs/dbraw/zinc/84/98/02/560849802.db2.gz	LFGXJKXMLLVNTK-NHFXJNLRSA-N	0	1	407.470	2.144	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1OC	ZINC000020219440	568594863	/nfs/dbraw/zinc/59/48/63/568594863.db2.gz	YOBVWQDBPZDZRD-SFHVURJKSA-N	0	1	400.431	2.437	50	30		HEEAMN
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(c4ncccn4)CC3)C(=O)O[C@@H]1C2	ZINC000082051435	569403220	/nfs/dbraw/zinc/40/32/20/569403220.db2.gz	BUWIFPKVTZBSPO-SWHURZOJSA-N	0	1	412.534	2.126	50	30	biogenic	HEEAMN
C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1	ZINC000034678412	518728581	/nfs/dbraw/zinc/72/85/81/518728581.db2.gz	IPUOPMHQEIGXPC-SFHVURJKSA-N	0	1	414.506	2.380	50	30		HEEAMN
C=CCN1C(=O)N[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCN(C)CC1	ZINC000035991419	518839418	/nfs/dbraw/zinc/83/94/18/518839418.db2.gz	YZWIBYSTWNRNEZ-FQEVSTJZSA-N	0	1	416.497	2.143	50	30		HEEAMN
COc1ccc(C(=O)C(C#N)c2ccccn2)cc1S(=O)(=O)NCc1ccccn1	ZINC000032682223	523775986	/nfs/dbraw/zinc/77/59/86/523775986.db2.gz	YDMUHDKJWQYEOW-KRWDZBQOSA-N	0	1	422.466	2.454	50	30		HEEAMN
COc1ccc(NC(=[NH2+])Nc2nc(CSc3nnc(C)s3)cc(=O)[n-]2)cc1	ZINC000003770907	557498587	/nfs/dbraw/zinc/49/85/87/557498587.db2.gz	ZSPLVCOBGUAUGK-UHFFFAOYSA-N	0	1	403.493	2.289	50	30		HEEAMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccn2)cc1	ZINC000013127438	558519098	/nfs/dbraw/zinc/51/90/98/558519098.db2.gz	CLDDGNXOTYBOHN-LJQANCHMSA-N	0	1	412.442	2.068	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c(OC)c1	ZINC000013718687	558859440	/nfs/dbraw/zinc/85/94/40/558859440.db2.gz	VUWXHBHQXPFFFG-SFHVURJKSA-N	0	1	400.431	2.437	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	ZINC000102484748	560811744	/nfs/dbraw/zinc/81/17/44/560811744.db2.gz	QSZYTHVCIJAMGE-ZMESVYRVSA-N	0	1	405.458	2.021	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	ZINC000102484748	560811745	/nfs/dbraw/zinc/81/17/45/560811745.db2.gz	QSZYTHVCIJAMGE-ZMESVYRVSA-N	0	1	405.458	2.021	50	30		HEEAMN
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000102751449	560825575	/nfs/dbraw/zinc/82/55/75/560825575.db2.gz	XGONWBGTPFCYPO-WOOAAIBNSA-N	0	1	412.490	2.029	50	30		HEEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	ZINC000102871894	560830161	/nfs/dbraw/zinc/83/01/61/560830161.db2.gz	WGCAIBSULWKLMI-LFVOPCPISA-N	0	1	411.410	2.232	50	30		HEEAMN
Cn1c2ccccc2nc1C1=C(N)N(c2ccc(N3CCN(C)CC3)cc2)CC1=O	ZINC000015859748	569015346	/nfs/dbraw/zinc/01/53/46/569015346.db2.gz	XXIDKMNQAINUDC-UHFFFAOYSA-N	0	1	402.502	2.042	50	30		HEEAMN
NC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3ccc(F)cc3)n[nH]2)=NN1c1ccc(F)cc1	ZINC000012920962	569023143	/nfs/dbraw/zinc/02/31/43/569023143.db2.gz	ICZUSYKCFMZULX-HNNXBMFYSA-N	0	1	411.372	2.458	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000006786531	569061179	/nfs/dbraw/zinc/06/11/79/569061179.db2.gz	VHLUVHVBYMDJFH-IBGZPJMESA-N	0	1	413.426	2.283	50	30	biogenic	HEEAMN
COc1cc(C=NN2C(=S)N=NC2c2cc(C)n[nH]2)cc(OC)c1OC(C)=O	ZINC000009242494	571240943	/nfs/dbraw/zinc/24/09/43/571240943.db2.gz	JLZAWZLTSWRGMA-QGMBQPNBSA-N	0	1	402.436	2.090	50	30		HEEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009450548	571259905	/nfs/dbraw/zinc/25/99/05/571259905.db2.gz	CPHOCKDEGAQCIH-LCJLFDQKSA-N	0	1	419.406	2.100	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000020714058	525393034	/nfs/dbraw/zinc/39/30/34/525393034.db2.gz	CRJKEWYKAIUBIC-IBGZPJMESA-N	0	1	410.474	2.242	50	30		HEEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(CCCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000004730115	558986790	/nfs/dbraw/zinc/98/67/90/558986790.db2.gz	CPQCLDJXBAJNCY-OEAKJJBVSA-N	0	1	418.457	2.208	50	30		HEEAMN
COc1cccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1	ZINC000005045394	559236475	/nfs/dbraw/zinc/23/64/75/559236475.db2.gz	HLBIGFNDTZVHOL-HXUWFJFHSA-N	0	1	423.469	2.001	50	30		HEEAMN
O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1	ZINC000102544741	560814550	/nfs/dbraw/zinc/81/45/50/560814550.db2.gz	MNKXQHZEBOCBLJ-SELCWUDQSA-N	0	1	412.398	2.025	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000102749634	560824388	/nfs/dbraw/zinc/82/43/88/560824388.db2.gz	TXZAOVYBDCEXIO-LFVOPCPISA-N	0	1	412.490	2.029	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000102737570	560824633	/nfs/dbraw/zinc/82/46/33/560824633.db2.gz	NTCJSKRPQGPOAE-WOOAAIBNSA-N	0	1	410.474	2.085	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC	ZINC000104239414	560849922	/nfs/dbraw/zinc/84/99/22/560849922.db2.gz	SKSPRRKZPINXCG-GHNGSUTGSA-N	0	1	400.431	2.280	50	30		HEEAMN
N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[N@H+]3CCCN(c4ncccn4)CC3)c2c1	ZINC000105827530	560877677	/nfs/dbraw/zinc/87/76/77/560877677.db2.gz	BYMSUJVSZHQVQG-LJQANCHMSA-N	0	1	406.446	2.198	50	30		HEEAMN
Cc1nn(-c2ncnc3nc[nH]c32)c2c1[C@H](c1ccc(C#N)cc1)SCC(=O)N2	ZINC000031809777	568932287	/nfs/dbraw/zinc/93/22/87/568932287.db2.gz	XVHBGKGDPYFRMV-INIZCTEOSA-N	0	1	402.443	2.493	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1OC	ZINC000006294702	569038206	/nfs/dbraw/zinc/03/82/06/569038206.db2.gz	ALJDVWXNULXVRM-GHNGSUTGSA-N	0	1	400.431	2.280	50	30		HEEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000006658868	569083644	/nfs/dbraw/zinc/08/36/44/569083644.db2.gz	XWRRBLYOSOBOPC-ZGNYSXHWSA-N	0	1	403.407	2.220	50	30		HEEAMN
COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)cc1	ZINC000002248793	569324454	/nfs/dbraw/zinc/32/44/54/569324454.db2.gz	SUNOPUJUUCVHIZ-SFHVURJKSA-N	0	1	417.469	2.399	50	30		HEEAMN
N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	ZINC000002284540	569364401	/nfs/dbraw/zinc/36/44/01/569364401.db2.gz	ZARNIAJBXGUBFV-QGZVFWFLSA-N	0	1	420.517	2.388	50	30		HEEAMN
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCC3)ccc21	ZINC000008964076	571190735	/nfs/dbraw/zinc/19/07/35/571190735.db2.gz	KAJYPKCEBPMHNX-QFIPXVFZSA-N	0	1	417.513	2.442	50	30		HEEAMN
Cc1nc(N2CCN(C(=O)CN3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000006755107	132315003	/nfs/dbraw/zinc/31/50/03/132315003.db2.gz	VTYDAWPZFSJUOI-UHFFFAOYSA-N	0	1	411.550	2.248	50	30		HEEAMN
COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN(C)C	ZINC000020676101	524747060	/nfs/dbraw/zinc/74/70/60/524747060.db2.gz	HESIETIKSLESBN-LJQANCHMSA-N	0	1	410.474	2.242	50	30		HEEAMN
COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN(C)C	ZINC000020676097	524805748	/nfs/dbraw/zinc/80/57/48/524805748.db2.gz	HESIETIKSLESBN-IBGZPJMESA-N	0	1	410.474	2.242	50	30		HEEAMN
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1CCN(Cc2ccccn2)CC1	ZINC000053991150	527091958	/nfs/dbraw/zinc/09/19/58/527091958.db2.gz	PGYOOKJMBQNJRP-UHFFFAOYSA-N	0	1	417.517	2.326	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC	ZINC000019883059	558301588	/nfs/dbraw/zinc/30/15/88/558301588.db2.gz	MJAOHXLMNDIZRK-SFHVURJKSA-N	0	1	400.431	2.437	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1	ZINC000019138817	558846382	/nfs/dbraw/zinc/84/63/82/558846382.db2.gz	CBAHBNDGYYARGB-FQEVSTJZSA-N	0	1	407.470	2.301	50	30		HEEAMN
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000013682738	558854662	/nfs/dbraw/zinc/85/46/62/558854662.db2.gz	LSLKIZJAMUMVGS-LJQANCHMSA-N	0	1	412.490	2.185	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	ZINC000013732120	558861120	/nfs/dbraw/zinc/86/11/20/558861120.db2.gz	JQVOYVRJJMDXST-SFHVURJKSA-N	0	1	400.454	2.316	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)c(OC)c1	ZINC000102745169	560823930	/nfs/dbraw/zinc/82/39/30/560823930.db2.gz	IPOYGDRGJFWKBW-LFVOPCPISA-N	0	1	411.458	2.082	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000102926392	560834320	/nfs/dbraw/zinc/83/43/20/560834320.db2.gz	LSJMWFBYZYHLDC-WENBPLFZSA-N	0	1	405.458	2.021	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1OC	ZINC000020219439	568594979	/nfs/dbraw/zinc/59/49/79/568594979.db2.gz	YOBVWQDBPZDZRD-GOSISDBHSA-N	0	1	400.431	2.437	50	30		HEEAMN
N#Cc1cc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)ccc1Cl	ZINC000028242355	568783371	/nfs/dbraw/zinc/78/33/71/568783371.db2.gz	JSFVPTVJPXFFDW-UHFFFAOYSA-N	0	1	411.892	2.453	50	30		HEEAMN
Cc1c(NC(=O)CSc2[nH]c(=O)cc(C)c2C#N)c(=O)n(-c2ccccc2)n1C	ZINC000003264517	568869787	/nfs/dbraw/zinc/86/97/87/568869787.db2.gz	MYQSONWYTKUPEW-UHFFFAOYSA-N	0	1	409.471	2.496	50	30		HEEAMN
COC(=O)c1cc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1	ZINC000009634389	571275137	/nfs/dbraw/zinc/27/51/37/571275137.db2.gz	QOEVQDSQKMIWKQ-ZDUSSCGKSA-N	0	1	403.372	2.180	50	30		HEEAMN
COC(=O)c1cc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1	ZINC000009634389	571275138	/nfs/dbraw/zinc/27/51/38/571275138.db2.gz	QOEVQDSQKMIWKQ-ZDUSSCGKSA-N	0	1	403.372	2.180	50	30		HEEAMN
C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C)CC1	ZINC000035991321	518840785	/nfs/dbraw/zinc/84/07/85/518840785.db2.gz	XRFZGUUVMKHHRS-NRFANRHFSA-N	0	1	412.534	2.312	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	ZINC000000905785	557115426	/nfs/dbraw/zinc/11/54/26/557115426.db2.gz	CUCJKEPGZFEMJM-FQEVSTJZSA-N	0	1	407.470	2.301	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000009242360	557832370	/nfs/dbraw/zinc/83/23/70/557832370.db2.gz	APGSZBDDLOCFDY-QGZVFWFLSA-N	0	1	403.456	2.344	50	30		HEEAMN
N#Cc1c2c(c(N3CCOCC3)nc1N1CCOCC1)CN(C1CCCCC1)CC2	ZINC000013511283	558835250	/nfs/dbraw/zinc/83/52/50/558835250.db2.gz	NWJIJYKFDLDNEY-UHFFFAOYSA-N	0	1	411.550	2.317	50	30		HEEAMN
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ncccn2)CC1	ZINC000061999354	560565264	/nfs/dbraw/zinc/56/52/64/560565264.db2.gz	BUWIFPKVTZBSPO-FXSVLNLJSA-N	0	1	412.534	2.126	50	30	biogenic	HEEAMN
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NC[C@@H]2CCC[N@@H+]2CC)c1=O	ZINC000101351086	560793366	/nfs/dbraw/zinc/79/33/66/560793366.db2.gz	WFLQHZCLARWZPG-AWEZNQCLSA-N	0	1	415.490	2.124	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000102749632	560824398	/nfs/dbraw/zinc/82/43/98/560824398.db2.gz	TXZAOVYBDCEXIO-WOOAAIBNSA-N	0	1	412.490	2.029	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000102737573	560824670	/nfs/dbraw/zinc/82/46/70/560824670.db2.gz	NTCJSKRPQGPOAE-LFVOPCPISA-N	0	1	410.474	2.085	50	30		HEEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000102928695	560834601	/nfs/dbraw/zinc/83/46/01/560834601.db2.gz	MGJGTGROALJGEM-WOOAAIBNSA-N	0	1	413.426	2.478	50	30		HEEAMN
Cn1c(NN=Cc2cccs2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C	ZINC000009328500	571248417	/nfs/dbraw/zinc/24/84/17/571248417.db2.gz	ZEAQGOYGHFKZNK-UFFVCSGVSA-N	0	1	412.450	2.129	50	30		HEEAMN
CS(=O)(=O)NC1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	ZINC000010043174	571294399	/nfs/dbraw/zinc/29/43/99/571294399.db2.gz	KFSYVSQRBSJBLJ-UHFFFAOYSA-N	0	1	424.592	2.231	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c(OC)c1	ZINC000013718686	523555565	/nfs/dbraw/zinc/55/55/65/523555565.db2.gz	VUWXHBHQXPFFFG-GOSISDBHSA-N	0	1	400.431	2.437	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1	ZINC000000905792	557115434	/nfs/dbraw/zinc/11/54/34/557115434.db2.gz	CUCJKEPGZFEMJM-HXUWFJFHSA-N	0	1	407.470	2.301	50	30		HEEAMN
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3[C@H]3O[C@@]312	ZINC000061999396	560565298	/nfs/dbraw/zinc/56/52/98/560565298.db2.gz	DJKXKXACTBROJG-REVDCZTESA-N	0	1	412.534	2.124	50	30	biogenic	HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1	ZINC000102650568	560819062	/nfs/dbraw/zinc/81/90/62/560819062.db2.gz	DJINHFQVLWSMNF-NHFXJNLRSA-N	0	1	407.470	2.144	50	30		HEEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCS)C1=O)O2	ZINC000103147035	560839016	/nfs/dbraw/zinc/83/90/16/560839016.db2.gz	XFCRHLAFTSXJIP-SQSZOCELSA-N	0	1	403.456	2.088	50	30	biogenic	HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1OC	ZINC000020219532	568594889	/nfs/dbraw/zinc/59/48/89/568594889.db2.gz	OIMKABKKOOZTSM-IBGZPJMESA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)cc1	ZINC000002248794	569324487	/nfs/dbraw/zinc/32/44/87/569324487.db2.gz	SUNOPUJUUCVHIZ-GOSISDBHSA-N	0	1	417.469	2.399	50	30		HEEAMN
N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	ZINC000002284541	569364336	/nfs/dbraw/zinc/36/43/36/569364336.db2.gz	ZARNIAJBXGUBFV-KRWDZBQOSA-N	0	1	420.517	2.388	50	30		HEEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(CCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000253532394	569382816	/nfs/dbraw/zinc/38/28/16/569382816.db2.gz	GCJOOAVFCMLNLB-UHFFFAOYSA-N	0	1	404.430	2.230	50	30		HEEAMN
CN1CC[C@@H](N2CCC(NC(=O)CN3CCOc4ccc(Cl)cc43)CC2)C1=O	ZINC000328591990	569415212	/nfs/dbraw/zinc/41/52/12/569415212.db2.gz	KZBZUFGOUMWVLM-MRXNPFEDSA-N	0	1	406.914	2.190	50	30		HEEAMN
O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1	ZINC000009244084	571240960	/nfs/dbraw/zinc/24/09/60/571240960.db2.gz	GBWUMTBPUKLVEG-GOSISDBHSA-N	0	1	412.398	2.182	50	30		HEEAMN
O=[N+]([O-])c1ccc(N2CCCC2)c(C=[NH+][N-]c2ncc(F)c(N3CCOCC3)n2)c1	ZINC000021345426	527361556	/nfs/dbraw/zinc/36/15/56/527361556.db2.gz	KYRQOSGNCDYILQ-WSDLNYQXSA-N	0	1	415.429	2.407	50	30		HEEAMN
COc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1	ZINC000009310978	557836075	/nfs/dbraw/zinc/83/60/75/557836075.db2.gz	DXLXOBUIZQUZSW-LFIBNONCSA-N	0	1	423.450	2.437	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1OC	ZINC000019883062	558301564	/nfs/dbraw/zinc/30/15/64/558301564.db2.gz	MJAOHXLMNDIZRK-GOSISDBHSA-N	0	1	400.431	2.437	50	30		HEEAMN
COc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	ZINC000005489989	560597950	/nfs/dbraw/zinc/59/79/50/560597950.db2.gz	JKLPOAIAGLNQAB-MRJHHRETSA-N	0	1	422.481	2.449	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1OC	ZINC000102730457	560822360	/nfs/dbraw/zinc/82/23/60/560822360.db2.gz	DYEQJJDGKNGZHE-LFVOPCPISA-N	0	1	411.458	2.082	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000103918100	560845058	/nfs/dbraw/zinc/84/50/58/560845058.db2.gz	CLNQAVONTQMAAY-WOOAAIBNSA-N	0	1	413.426	2.126	50	30		HEEAMN
Cc1nnc(=O)[nH]c1NN=Cc1cc(Br)cc(Br)c1O	ZINC000003947096	568839081	/nfs/dbraw/zinc/83/90/81/568839081.db2.gz	DDIOHSWBQXZHTQ-LNKIKWGQSA-N	0	1	403.034	2.150	50	30		HEEAMN
COc1cccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c1	ZINC000104411732	569008688	/nfs/dbraw/zinc/00/86/88/569008688.db2.gz	PZWOKFQLZJDTHB-XMMPIXPASA-N	0	1	408.542	2.498	50	30		HEEAMN
COc1cccc(CN(CCC(=O)N2CCNCC2)C(=O)c2ccc(C#N)cc2)c1	ZINC000035421847	569036225	/nfs/dbraw/zinc/03/62/25/569036225.db2.gz	NRGUXPNPEKILEA-UHFFFAOYSA-N	0	1	406.486	2.031	50	30		HEEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000169693122	569139341	/nfs/dbraw/zinc/13/93/41/569139341.db2.gz	GSOBDHZUUAHYTL-OCAQFLDPSA-N	0	1	401.466	2.208	50	30		HEEAMN
CC(=O)NCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004870729	557608598	/nfs/dbraw/zinc/60/85/98/557608598.db2.gz	NFNDFYVNDUYUKZ-GOSISDBHSA-N	0	1	409.398	2.309	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	ZINC000005135284	557637766	/nfs/dbraw/zinc/63/77/66/557637766.db2.gz	YERVUXCUVBERMZ-FQEVSTJZSA-N	0	1	407.470	2.301	50	30		HEEAMN
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2cc(Cl)ccc2OC)[nH]c1=O	ZINC000016995452	558811304	/nfs/dbraw/zinc/81/13/04/558811304.db2.gz	YQONOIQZJOHZIW-UHFFFAOYSA-N	0	1	407.858	2.294	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)c(OC)c1	ZINC000013731248	558861175	/nfs/dbraw/zinc/86/11/75/558861175.db2.gz	RVFPIUYMLZBCNE-LJQANCHMSA-N	0	1	411.458	2.239	50	30		HEEAMN
C#CC[C@]1(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747830	559272180	/nfs/dbraw/zinc/27/21/80/559272180.db2.gz	CDIHPOCCCVKTMW-XMSQKQJNSA-N	0	1	407.555	2.252	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	ZINC000102611246	560818028	/nfs/dbraw/zinc/81/80/28/560818028.db2.gz	JATPAXKHGKXHNY-YDJIHCHBSA-N	0	1	424.453	2.147	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	ZINC000102748192	560824260	/nfs/dbraw/zinc/82/42/60/560824260.db2.gz	NLCXWRNPGLONQM-SELCWUDQSA-N	0	1	400.454	2.159	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	ZINC000102872866	560830281	/nfs/dbraw/zinc/83/02/81/560830281.db2.gz	PIWQHXZIUYXHFK-ZMESVYRVSA-N	0	1	419.485	2.329	50	30		HEEAMN
N#Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)[nH]n3)CC2)c(F)c1	ZINC000096324955	568734665	/nfs/dbraw/zinc/73/46/65/568734665.db2.gz	NRYCLYPZOYSXIY-UHFFFAOYSA-N	0	1	404.405	2.081	50	30		HEEAMN
CN1CCN(c2ccc([N+](=O)[O-])c(/C=N/NC(=S)NCc3ccccc3)c2)CC1	ZINC000005879276	568827772	/nfs/dbraw/zinc/82/77/72/568827772.db2.gz	PGAXNBZOJNLPRP-PXLXIMEGSA-N	0	1	412.519	2.345	50	30		HEEAMN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCO)cc1	ZINC000008771415	571117225	/nfs/dbraw/zinc/11/72/25/571117225.db2.gz	KJCIAUIPFLUVAV-GOSISDBHSA-N	0	1	411.410	2.052	50	30		HEEAMN
CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1	ZINC000002195384	132249253	/nfs/dbraw/zinc/24/92/53/132249253.db2.gz	ZDBMQVYNRNQFGI-LJQANCHMSA-N	0	1	407.499	2.420	50	30		HEEAMN
C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C1CN1CCN(C)CC1	ZINC000035991418	518841135	/nfs/dbraw/zinc/84/11/35/518841135.db2.gz	YZWIBYSTWNRNEZ-HXUWFJFHSA-N	0	1	416.497	2.143	50	30		HEEAMN
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	ZINC000019884518	558301784	/nfs/dbraw/zinc/30/17/84/558301784.db2.gz	IIXZPROPBDIPLR-LJQANCHMSA-N	0	1	411.433	2.131	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c(OC)c1	ZINC000013693232	558856323	/nfs/dbraw/zinc/85/63/23/558856323.db2.gz	FYRZGNXXNQNIPX-LJQANCHMSA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1OC	ZINC000005576845	560624745	/nfs/dbraw/zinc/62/47/45/560624745.db2.gz	HAHKPTAUTXGZPA-LFVOPCPISA-N	0	1	411.458	2.082	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	ZINC000102706657	560820589	/nfs/dbraw/zinc/82/05/89/560820589.db2.gz	ZULPEKOKCHCSDP-YDJIHCHBSA-N	0	1	407.470	2.144	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1	ZINC000102751143	560825578	/nfs/dbraw/zinc/82/55/78/560825578.db2.gz	JLUQITNRAFXBNM-LFVOPCPISA-N	0	1	403.442	2.449	50	30		HEEAMN
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1c(F)cccc1F)C2	ZINC000014533993	569003004	/nfs/dbraw/zinc/00/30/04/569003004.db2.gz	XKJGHXQEMFQYGO-HNNXBMFYSA-N	0	1	416.472	2.467	50	30		HEEAMN
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN(C)C)Cc1cccc(C#N)c1	ZINC000065975205	569307452	/nfs/dbraw/zinc/30/74/52/569307452.db2.gz	OSXUFPCWUOUQAK-UHFFFAOYSA-N	0	1	418.475	2.228	50	30		HEEAMN
O=C1N=C(NN=C2NC(=O)[C@@H](C=C(O)c3ccc4c(c3)CCCC4)S2)CS1	ZINC000009914747	569394485	/nfs/dbraw/zinc/39/44/85/569394485.db2.gz	AIVNVINPMSAWAC-CQSZACIVSA-N	0	1	402.501	2.496	50	30		HEEAMN
O=C1N=C(NN=C2NC(=O)C(C=C(O)c3ccc4c(c3)CCCC4)S2)CS1	ZINC000009914747	569394487	/nfs/dbraw/zinc/39/44/87/569394487.db2.gz	AIVNVINPMSAWAC-CQSZACIVSA-N	0	1	402.501	2.496	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	ZINC000009380577	571253738	/nfs/dbraw/zinc/25/37/38/571253738.db2.gz	WUQRSTULLQPQMW-FQEVSTJZSA-N	0	1	424.453	2.418	50	30		HEEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009450550	571259948	/nfs/dbraw/zinc/25/99/48/571259948.db2.gz	CPHOCKDEGAQCIH-LSDAEQDQSA-N	0	1	419.406	2.100	50	30		HEEAMN
C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1	ZINC000034677367	518719551	/nfs/dbraw/zinc/71/95/51/518719551.db2.gz	SCKATCOPESMHRG-LJQANCHMSA-N	0	1	416.497	2.188	50	30		HEEAMN
COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CCN(CCO)CC3)C2=O)c1	ZINC000020589935	525765474	/nfs/dbraw/zinc/76/54/74/525765474.db2.gz	BGDXILJSYATIMW-STZFKDTASA-N	0	1	424.497	2.435	50	30		HEEAMN
COc1ccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(OC)c1	ZINC000004574619	557569117	/nfs/dbraw/zinc/56/91/17/557569117.db2.gz	PHRIPJOFITZAOT-UHFFFAOYSA-N	0	1	406.552	2.427	50	30		HEEAMN
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCc3cnc[nH]3)nc2c1=O	ZINC000072476301	568920614	/nfs/dbraw/zinc/92/06/14/568920614.db2.gz	XBHNVWCFANKKGH-UHFFFAOYSA-N	0	1	406.446	2.254	50	30		HEEAMN
C=CCN1C(=O)[C@H]2[C@H](C(C)C)N[C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O	ZINC000015972003	569005170	/nfs/dbraw/zinc/00/51/70/569005170.db2.gz	RAZNWGIJQLTTON-BKEDOTJMSA-N	0	1	418.291	2.012	50	30		HEEAMN
O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1	ZINC000006424059	569048442	/nfs/dbraw/zinc/04/84/42/569048442.db2.gz	BIGSYVOYUKTKHP-GOSISDBHSA-N	0	1	412.398	2.182	50	30		HEEAMN
COc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)ccc1O	ZINC000006781112	569120411	/nfs/dbraw/zinc/12/04/11/569120411.db2.gz	KQQRITCBGUBADK-IBGZPJMESA-N	0	1	410.426	2.115	50	30		HEEAMN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	ZINC000006812711	569136553	/nfs/dbraw/zinc/13/65/53/569136553.db2.gz	BPNPJSXPHOUMMH-GHNGSUTGSA-N	0	1	400.431	2.280	50	30		HEEAMN
CC(=NN=c1nc(N2CCCC2)[nH]c(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1	ZINC000252621756	569307708	/nfs/dbraw/zinc/30/77/08/569307708.db2.gz	NGCUIHSSBDGQCS-UHFFFAOYSA-N	0	1	412.454	2.053	50	30		HEEAMN
C[NH+]1CCN(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)CC1	ZINC000004741410	557590824	/nfs/dbraw/zinc/59/08/24/557590824.db2.gz	ZDIDOUSOYMVBIP-UFFVCSGVSA-N	0	1	410.425	2.375	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	ZINC000102611251	560818080	/nfs/dbraw/zinc/81/80/80/560818080.db2.gz	JATPAXKHGKXHNY-NHFXJNLRSA-N	0	1	424.453	2.147	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)c(OC)c1	ZINC000102745173	560823937	/nfs/dbraw/zinc/82/39/37/560823937.db2.gz	IPOYGDRGJFWKBW-WOOAAIBNSA-N	0	1	411.458	2.082	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(OC)c1	ZINC000102748933	560824319	/nfs/dbraw/zinc/82/43/19/560824319.db2.gz	ZQQBTZWKXGRUQV-WOOAAIBNSA-N	0	1	411.458	2.082	50	30		HEEAMN
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCN1CCc2ccccc2C1	ZINC000025115368	568750103	/nfs/dbraw/zinc/75/01/03/568750103.db2.gz	IKOUQJBVSATTTH-UHFFFAOYSA-N	0	1	402.502	2.325	50	30		HEEAMN
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCCC3)ccc21	ZINC000008964075	571190742	/nfs/dbraw/zinc/19/07/42/571190742.db2.gz	KAJYPKCEBPMHNX-JOCHJYFZSA-N	0	1	417.513	2.442	50	30		HEEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	ZINC000009359601	571251469	/nfs/dbraw/zinc/25/14/69/571251469.db2.gz	ACSONINHPJMHJX-IBGZPJMESA-N	0	1	411.410	2.388	50	30		HEEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009450545	571259931	/nfs/dbraw/zinc/25/99/31/571259931.db2.gz	CPHOCKDEGAQCIH-ZGNYSXHWSA-N	0	1	419.406	2.100	50	30		HEEAMN
COc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000009242361	557832377	/nfs/dbraw/zinc/83/23/77/557832377.db2.gz	APGSZBDDLOCFDY-KRWDZBQOSA-N	0	1	403.456	2.344	50	30		HEEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000100118960	559156013	/nfs/dbraw/zinc/15/60/13/559156013.db2.gz	GSOBDHZUUAHYTL-DRKJMRBYSA-N	0	1	401.466	2.208	50	30		HEEAMN
CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	ZINC000005573573	560623277	/nfs/dbraw/zinc/62/32/77/560623277.db2.gz	RCMJHEMKAOFYBR-UHFFFAOYSA-N	0	1	407.835	2.379	50	30		HEEAMN
O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccccc1	ZINC000102544747	560814630	/nfs/dbraw/zinc/81/46/30/560814630.db2.gz	MNKXQHZEBOCBLJ-GHNGSUTGSA-N	0	1	412.398	2.025	50	30		HEEAMN
COc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)c1	ZINC000102925116	560834171	/nfs/dbraw/zinc/83/41/71/560834171.db2.gz	JKLPOAIAGLNQAB-JBCNATCCSA-N	0	1	422.481	2.449	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000103918106	560845065	/nfs/dbraw/zinc/84/50/65/560845065.db2.gz	CLNQAVONTQMAAY-LFVOPCPISA-N	0	1	413.426	2.126	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1OC	ZINC000020229404	568595265	/nfs/dbraw/zinc/59/52/65/568595265.db2.gz	HRHMGHORAZOLOQ-IBGZPJMESA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1cc(C#N)ccc1OCCCC(=O)N1CCC[C@H](CN2CCOCC2)C1	ZINC000225757859	568780747	/nfs/dbraw/zinc/78/07/47/568780747.db2.gz	PRIZTYZCZGQGQI-LJQANCHMSA-N	0	1	401.507	2.297	50	30		HEEAMN
C#CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000015319857	569004734	/nfs/dbraw/zinc/00/47/34/569004734.db2.gz	CYDWTTIPFAIBSY-KKIPCARGSA-N	0	1	419.868	2.313	50	30		HEEAMN
Cn1c2nc(NN=Cc3cccs3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O	ZINC000004469494	571310564	/nfs/dbraw/zinc/31/05/64/571310564.db2.gz	HTSOQKFRNJPOJF-UFFVCSGVSA-N	0	1	412.450	2.129	50	30		HEEAMN
Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(C)CC3=O)cc2)n1	ZINC000002543466	557355804	/nfs/dbraw/zinc/35/58/04/557355804.db2.gz	XOSDTTJDDAMSNC-UHFFFAOYSA-N	0	1	400.460	2.450	50	30		HEEAMN
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)o1	ZINC000020219251	558348356	/nfs/dbraw/zinc/34/83/56/558348356.db2.gz	SBZVSXCOWOHGNI-IBGZPJMESA-N	0	1	412.442	2.499	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1OC	ZINC000013123261	558517843	/nfs/dbraw/zinc/51/78/43/558517843.db2.gz	BEEYEJORAHPGAW-IBGZPJMESA-N	0	1	411.458	2.239	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	ZINC000013690444	558855536	/nfs/dbraw/zinc/85/55/36/558855536.db2.gz	GALMACUIZDIDHL-SFHVURJKSA-N	0	1	400.454	2.316	50	30		HEEAMN
Cc1ncc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1	ZINC000013692366	558856172	/nfs/dbraw/zinc/85/61/72/558856172.db2.gz	SEOKPLRBMWIESM-FQEVSTJZSA-N	0	1	422.485	2.004	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c(OC)c1	ZINC000013693233	558856349	/nfs/dbraw/zinc/85/63/49/558856349.db2.gz	FYRZGNXXNQNIPX-IBGZPJMESA-N	0	1	411.458	2.239	50	30		HEEAMN
COc1cccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1	ZINC000019564086	558924109	/nfs/dbraw/zinc/92/41/09/558924109.db2.gz	GIYQLRHFRACIHC-HXUWFJFHSA-N	0	1	423.469	2.001	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	ZINC000102484755	560811777	/nfs/dbraw/zinc/81/17/77/560811777.db2.gz	QSZYTHVCIJAMGE-WENBPLFZSA-N	0	1	405.458	2.021	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	ZINC000102484755	560811779	/nfs/dbraw/zinc/81/17/79/560811779.db2.gz	QSZYTHVCIJAMGE-WENBPLFZSA-N	0	1	405.458	2.021	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000102546474	560814752	/nfs/dbraw/zinc/81/47/52/560814752.db2.gz	YOWQMTOHIMNYJS-GROYHEBESA-N	0	1	403.456	2.187	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1	ZINC000102751140	560825594	/nfs/dbraw/zinc/82/55/94/560825594.db2.gz	JLUQITNRAFXBNM-WOOAAIBNSA-N	0	1	403.442	2.449	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)c(OC)c1	ZINC000102892055	560833107	/nfs/dbraw/zinc/83/31/07/560833107.db2.gz	YKIIIZSLVXWTQD-YDJIHCHBSA-N	0	1	424.453	2.262	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	ZINC000104204035	560849751	/nfs/dbraw/zinc/84/97/51/560849751.db2.gz	LFGXJKXMLLVNTK-YDJIHCHBSA-N	0	1	407.470	2.144	50	30		HEEAMN
CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cccs2)CC1	ZINC000002415660	569397264	/nfs/dbraw/zinc/39/72/64/569397264.db2.gz	DAIRIPIHNAQBLO-MRXNPFEDSA-N	0	1	413.528	2.482	50	30		HEEAMN
CCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000254417018	569430688	/nfs/dbraw/zinc/43/06/88/569430688.db2.gz	ONZSERNDCRMJFW-UHFFFAOYSA-N	0	1	421.255	2.073	50	30		HEEAMN
O=C(c1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1ccccc1	ZINC000009244085	571240926	/nfs/dbraw/zinc/24/09/26/571240926.db2.gz	GBWUMTBPUKLVEG-SFHVURJKSA-N	0	1	412.398	2.182	50	30		HEEAMN
CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1	ZINC000002195386	132249282	/nfs/dbraw/zinc/24/92/82/132249282.db2.gz	ZDBMQVYNRNQFGI-IBGZPJMESA-N	0	1	407.499	2.420	50	30		HEEAMN
C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C)CC1	ZINC000035991320	518840447	/nfs/dbraw/zinc/84/04/47/518840447.db2.gz	XRFZGUUVMKHHRS-OAQYLSRUSA-N	0	1	412.534	2.312	50	30		HEEAMN
CCCCCCn1c(NN=Cc2cccc(OC)c2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004312505	557539749	/nfs/dbraw/zinc/53/97/49/557539749.db2.gz	CMSLEIDUJSARDQ-CIAFOILYSA-N	0	1	414.466	2.164	50	30		HEEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1	ZINC000020533585	558384853	/nfs/dbraw/zinc/38/48/53/558384853.db2.gz	GAWGLYNHWZHVHA-FQEVSTJZSA-N	0	1	424.453	2.303	50	30		HEEAMN
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3[C@@H]3O[C@]312	ZINC000061999394	560565301	/nfs/dbraw/zinc/56/53/01/560565301.db2.gz	DJKXKXACTBROJG-AHSSOFPSSA-N	0	1	412.534	2.124	50	30	biogenic	HEEAMN
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000102742433	560823630	/nfs/dbraw/zinc/82/36/30/560823630.db2.gz	QJOBIZRZDCRLQV-WOOAAIBNSA-N	0	1	410.474	2.085	50	30		HEEAMN
C=CCc1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)ccc1OC	ZINC000091974247	568928830	/nfs/dbraw/zinc/92/88/30/568928830.db2.gz	RIHAMUJHEMDQHJ-RTWAWAEBSA-N	0	1	402.535	2.359	50	30		HEEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000015276057	569004624	/nfs/dbraw/zinc/00/46/24/569004624.db2.gz	GSOBDHZUUAHYTL-OKFIXCSWSA-N	0	1	401.466	2.208	50	30		HEEAMN
N#Cc1cccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)c1	ZINC000090504342	569040429	/nfs/dbraw/zinc/04/04/29/569040429.db2.gz	BLPNJTKFXMOTLI-UHFFFAOYSA-N	0	1	401.470	2.294	50	30		HEEAMN
CC(=O)C1=CCC(=NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)C=C1	ZINC000334158230	569051509	/nfs/dbraw/zinc/05/15/09/569051509.db2.gz	ZZYJKWCLPFZYFR-GOSISDBHSA-N	0	1	421.496	2.187	50	30		HEEAMN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccccc1	ZINC000020028364	526268006	/nfs/dbraw/zinc/26/80/06/526268006.db2.gz	UGFIWYJCCQLTSL-FQEVSTJZSA-N	0	1	408.454	2.303	50	30		HEEAMN
[NH2+]=C(Nc1ccccc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1	ZINC000001869127	557293276	/nfs/dbraw/zinc/29/32/76/557293276.db2.gz	REBKNJAARCSCLL-UHFFFAOYSA-N	0	1	419.474	2.096	50	30		HEEAMN
CC(=O)NCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004870730	557608697	/nfs/dbraw/zinc/60/86/97/557608697.db2.gz	NFNDFYVNDUYUKZ-SFHVURJKSA-N	0	1	409.398	2.309	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	ZINC000102748189	560824241	/nfs/dbraw/zinc/82/42/41/560824241.db2.gz	NLCXWRNPGLONQM-GHNGSUTGSA-N	0	1	400.454	2.159	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	ZINC000102751855	560825636	/nfs/dbraw/zinc/82/56/36/560825636.db2.gz	LNPPBXRGOODVKL-GHNGSUTGSA-N	0	1	400.454	2.159	50	30		HEEAMN
O=C(c1cccc([N+](=O)[O-])c1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1	ZINC000102885728	560834101	/nfs/dbraw/zinc/83/41/01/560834101.db2.gz	XXPGXDOOUDWQJC-SELCWUDQSA-N	0	1	412.398	2.025	50	30		HEEAMN
C=CCN1c2ccccc2[C@@]2(N[C@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000103000851	560836397	/nfs/dbraw/zinc/83/63/97/560836397.db2.gz	GSOBDHZUUAHYTL-QTHROWRDSA-N	0	1	401.466	2.208	50	30		HEEAMN
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000019834839	569363386	/nfs/dbraw/zinc/36/33/86/569363386.db2.gz	IUHOWFVMZUHIQA-UHFFFAOYSA-N	0	1	416.547	2.005	50	30		HEEAMN
CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cccs2)CC1	ZINC000002415661	569397234	/nfs/dbraw/zinc/39/72/34/569397234.db2.gz	DAIRIPIHNAQBLO-INIZCTEOSA-N	0	1	413.528	2.482	50	30		HEEAMN
CN1CC[C@H](N2CCC(NC(=O)CN3CCOc4ccc(Cl)cc43)CC2)C1=O	ZINC000328591989	569415189	/nfs/dbraw/zinc/41/51/89/569415189.db2.gz	KZBZUFGOUMWVLM-INIZCTEOSA-N	0	1	406.914	2.190	50	30		HEEAMN
N#Cc1ccccc1CN1CCCC[C@@H]1CCn1cc(C(=O)N2CCOCC2)nn1	ZINC000581818785	1078789042	/nfs/dbraw/zinc/78/90/42/1078789042.db2.gz	PQKCUYUQJVNWFY-HXUWFJFHSA-N	0	1	408.506	2.067	50	30		HEEAMN
CCOC(=O)C(CO)(CC#CCN1CCCC[C@@H]1c1cccnc1)C(=O)OCC	ZINC000055243886	520426558	/nfs/dbraw/zinc/42/65/58/520426558.db2.gz	YRLZARYOUVERIR-LJQANCHMSA-N	0	1	402.491	2.107	50	30		HEEAMN
CCOC(=O)C(CO)(CC#CCN1CCCC[C@H]1c1cccnc1)C(=O)OCC	ZINC000055243890	520427594	/nfs/dbraw/zinc/42/75/94/520427594.db2.gz	YRLZARYOUVERIR-IBGZPJMESA-N	0	1	402.491	2.107	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000102711660	523374190	/nfs/dbraw/zinc/37/41/90/523374190.db2.gz	BGDCXYQVUYTCBG-MRJHHRETSA-N	0	1	422.481	2.449	50	30		HEEAMN
N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@H+]3CCCN(c4ncccn4)CC3)c2c1	ZINC000040267319	526475160	/nfs/dbraw/zinc/47/51/60/526475160.db2.gz	BYMSUJVSZHQVQG-IBGZPJMESA-N	0	1	406.446	2.198	50	30		HEEAMN
CC(=O)NCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000005562659	557662277	/nfs/dbraw/zinc/66/22/77/557662277.db2.gz	XDJKSGXGDANPPR-GOSISDBHSA-N	0	1	409.398	2.309	50	30		HEEAMN
C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1	ZINC000004811590	559069182	/nfs/dbraw/zinc/06/91/82/559069182.db2.gz	CEHLCZYUDBHVIG-INIZCTEOSA-N	0	1	407.474	2.319	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	ZINC000102706653	560820678	/nfs/dbraw/zinc/82/06/78/560820678.db2.gz	ZULPEKOKCHCSDP-NHFXJNLRSA-N	0	1	407.470	2.144	50	30		HEEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCS)C1=O)O2	ZINC000221831083	560873940	/nfs/dbraw/zinc/87/39/40/560873940.db2.gz	XFCRHLAFTSXJIP-CWUFLNSKSA-N	0	1	403.456	2.088	50	30	biogenic	HEEAMN
C=CCOc1ccccc1CN1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1	ZINC000020109935	569018714	/nfs/dbraw/zinc/01/87/14/569018714.db2.gz	MQVWRNSITODEAS-UHFFFAOYSA-N	0	1	421.501	2.467	50	30		HEEAMN
N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1nnc[nH]1	ZINC000007111857	569221541	/nfs/dbraw/zinc/22/15/41/569221541.db2.gz	VHMZWHBHACEMTK-UHFFFAOYSA-N	0	1	403.427	2.106	50	30		HEEAMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCO)cc1	ZINC000008771411	571117213	/nfs/dbraw/zinc/11/72/13/571117213.db2.gz	KJCIAUIPFLUVAV-SFHVURJKSA-N	0	1	411.410	2.052	50	30		HEEAMN
COc1cccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c1	ZINC000022918839	525946157	/nfs/dbraw/zinc/94/61/57/525946157.db2.gz	PZWOKFQLZJDTHB-DEOSSOPVSA-N	0	1	408.542	2.498	50	30		HEEAMN
CC(=O)NCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000005562661	557662156	/nfs/dbraw/zinc/66/21/56/557662156.db2.gz	XDJKSGXGDANPPR-SFHVURJKSA-N	0	1	409.398	2.309	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	ZINC000017146620	558824070	/nfs/dbraw/zinc/82/40/70/558824070.db2.gz	WHANDJPZRNYIID-IBGZPJMESA-N	0	1	419.485	2.486	50	30		HEEAMN
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN(C)C	ZINC000013721917	558858983	/nfs/dbraw/zinc/85/89/83/558858983.db2.gz	VMMLMJBUNDJFNH-LJQANCHMSA-N	0	1	412.490	2.185	50	30		HEEAMN
COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN(C)C)c1	ZINC000013724222	558860249	/nfs/dbraw/zinc/86/02/49/558860249.db2.gz	AISDZLJYXFODAM-IBGZPJMESA-N	0	1	410.474	2.242	50	30		HEEAMN
CN(CCC#N)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1	ZINC000004687669	558898436	/nfs/dbraw/zinc/89/84/36/558898436.db2.gz	PNTVRTKMVPCHNC-UHFFFAOYSA-N	0	1	416.503	2.125	50	30		HEEAMN
CN1CCN(c2ncccc2CNC(=O)[C@@H](C#N)c2ccc3ccccc3n2)CC1	ZINC000095453896	568615971	/nfs/dbraw/zinc/61/59/71/568615971.db2.gz	CCSUBAALAGNKAL-IBGZPJMESA-N	0	1	400.486	2.305	50	30		HEEAMN
CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	ZINC000002274216	569327672	/nfs/dbraw/zinc/32/76/72/569327672.db2.gz	NGBVENJXVZRGIZ-INIZCTEOSA-N	0	1	424.505	2.432	50	30		HEEAMN
COC(=O)Cc1cc(=O)[nH]c(N=C(NC(=O)c2ccccc2)Nc2ccc(C)cc2)n1	ZINC000002393473	557344197	/nfs/dbraw/zinc/34/41/97/557344197.db2.gz	JAZBKJKOMWZDGH-UHFFFAOYSA-N	0	1	419.441	2.323	50	30		HEEAMN
CCCCCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006149669	557692102	/nfs/dbraw/zinc/69/21/02/557692102.db2.gz	OJNZODOKCRRGCR-UDWIEESQSA-N	0	1	413.438	2.358	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000006812761	557724361	/nfs/dbraw/zinc/72/43/61/557724361.db2.gz	ZCHLTXFYBNXJDL-IBGZPJMESA-N	0	1	405.458	2.178	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000006812761	557724364	/nfs/dbraw/zinc/72/43/64/557724364.db2.gz	ZCHLTXFYBNXJDL-IBGZPJMESA-N	0	1	405.458	2.178	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000006812766	557724454	/nfs/dbraw/zinc/72/44/54/557724454.db2.gz	ZCHLTXFYBNXJDL-LJQANCHMSA-N	0	1	405.458	2.178	50	30		HEEAMN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	ZINC000006812766	557724455	/nfs/dbraw/zinc/72/44/55/557724455.db2.gz	ZCHLTXFYBNXJDL-LJQANCHMSA-N	0	1	405.458	2.178	50	30		HEEAMN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1OC	ZINC000009313150	557836429	/nfs/dbraw/zinc/83/64/29/557836429.db2.gz	BCSBRPFNYIXNED-HXUWFJFHSA-N	0	1	424.453	2.418	50	30		HEEAMN
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN(C)C	ZINC000013721912	558859011	/nfs/dbraw/zinc/85/90/11/558859011.db2.gz	VMMLMJBUNDJFNH-IBGZPJMESA-N	0	1	412.490	2.185	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F	ZINC000013719321	558859456	/nfs/dbraw/zinc/85/94/56/558859456.db2.gz	GALJLPHNNRWDBF-GOSISDBHSA-N	0	1	400.454	2.316	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	ZINC000013732123	558861222	/nfs/dbraw/zinc/86/12/22/558861222.db2.gz	JQVOYVRJJMDXST-GOSISDBHSA-N	0	1	400.454	2.316	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	ZINC000100450244	559202778	/nfs/dbraw/zinc/20/27/78/559202778.db2.gz	AJSVBOSBWQDHMA-ZMESVYRVSA-N	0	1	419.485	2.329	50	30		HEEAMN
COc1cccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1	ZINC000005045395	559236417	/nfs/dbraw/zinc/23/64/17/559236417.db2.gz	HLBIGFNDTZVHOL-FQEVSTJZSA-N	0	1	423.469	2.001	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F	ZINC000102735687	560822848	/nfs/dbraw/zinc/82/28/48/560822848.db2.gz	PSLDOHDOYHOSLJ-SELCWUDQSA-N	0	1	400.454	2.159	50	30		HEEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000102711665	560822936	/nfs/dbraw/zinc/82/29/36/560822936.db2.gz	BGDCXYQVUYTCBG-JBCNATCCSA-N	0	1	422.481	2.449	50	30		HEEAMN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1OC	ZINC000020229402	568595188	/nfs/dbraw/zinc/59/51/88/568595188.db2.gz	HRHMGHORAZOLOQ-LJQANCHMSA-N	0	1	411.458	2.239	50	30		HEEAMN
CN(C)CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000058224534	568901510	/nfs/dbraw/zinc/90/15/10/568901510.db2.gz	YYRPUWCUUMEOML-UHFFFAOYSA-N	0	1	401.916	2.106	50	30		HEEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000006658870	569083624	/nfs/dbraw/zinc/08/36/24/569083624.db2.gz	XWRRBLYOSOBOPC-LSDAEQDQSA-N	0	1	403.407	2.220	50	30		HEEAMN
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1OC	ZINC000006812696	569136662	/nfs/dbraw/zinc/13/66/62/569136662.db2.gz	PQRUBURHFQREJI-GROYHEBESA-N	0	1	400.431	2.280	50	30		HEEAMN
COCCCNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000253412393	569366539	/nfs/dbraw/zinc/36/65/39/569366539.db2.gz	QWJDHYGTNBAXBW-QMUTUGEISA-N	0	1	415.442	2.195	50	30	biogenic	HEEAMN
COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1[nH]nc2c1CCC2	ZINC000009009239	571210097	/nfs/dbraw/zinc/21/00/97/571210097.db2.gz	XUZGIJOJIPNNBW-DJKKODMXSA-N	0	1	400.464	2.354	50	30		HEEAMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000009487200	571262483	/nfs/dbraw/zinc/26/24/83/571262483.db2.gz	HCZLFVSLOQCRIH-LSDAEQDQSA-N	0	1	403.407	2.220	50	30		HEEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000009580583	571270439	/nfs/dbraw/zinc/27/04/39/571270439.db2.gz	HCZLFVSLOQCRIH-ZGNYSXHWSA-N	0	1	403.407	2.220	50	30		HEEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1	ZINC000019138811	526025591	/nfs/dbraw/zinc/02/55/91/526025591.db2.gz	CBAHBNDGYYARGB-HXUWFJFHSA-N	0	1	407.470	2.301	50	30		HEEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000009487198	526442036	/nfs/dbraw/zinc/44/20/36/526442036.db2.gz	HCZLFVSLOQCRIH-YDGRJCAWSA-N	0	1	403.407	2.220	50	30		HEEAMN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	ZINC000020264400	558352521	/nfs/dbraw/zinc/35/25/21/558352521.db2.gz	MYRFJNNQQBKLCR-GOSISDBHSA-N	0	1	400.431	2.437	50	30		HEEAMN
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	ZINC000017146623	558824053	/nfs/dbraw/zinc/82/40/53/558824053.db2.gz	WHANDJPZRNYIID-LJQANCHMSA-N	0	1	419.485	2.486	50	30		HEEAMN
Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	ZINC000102741809	560823672	/nfs/dbraw/zinc/82/36/72/560823672.db2.gz	KYYHIZXAKMDWGC-WOOAAIBNSA-N	0	1	403.442	2.449	50	30		HEEAMN
CN1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1	ZINC000020131547	568589649	/nfs/dbraw/zinc/58/96/49/568589649.db2.gz	XDHILMUPVKDJAZ-SILNSSARSA-N	0	1	417.512	2.248	50	30		HEEAMN
COc1ccc(CNC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC	ZINC000028961002	568813703	/nfs/dbraw/zinc/81/37/03/568813703.db2.gz	HFTRKZHCXQULHO-UHFFFAOYSA-N	0	1	422.529	2.400	50	30		HEEAMN
C=CCOc1ccccc1CN1CCc2nnc(CNC(=O)c3ccccn3)n2CC1	ZINC000019798651	569018371	/nfs/dbraw/zinc/01/83/71/569018371.db2.gz	CBMVSVMDNIOOLF-UHFFFAOYSA-N	0	1	418.501	2.226	50	30		HEEAMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000006658867	569083598	/nfs/dbraw/zinc/08/35/98/569083598.db2.gz	XWRRBLYOSOBOPC-YDGRJCAWSA-N	0	1	403.407	2.220	50	30		HEEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1	ZINC000009359600	571251445	/nfs/dbraw/zinc/25/14/45/571251445.db2.gz	ACSONINHPJMHJX-LJQANCHMSA-N	0	1	411.410	2.388	50	30		HEEAMN