smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Oc1ccccc1C[N@@H+](C[C@@H](O)COCc1ccccc1Cl)C1CCCCC1	ZINC000006082943	557016314	/nfs/dbraw/zinc/01/63/14/557016314.db2.gz	BXSMBQCDJIYWMS-OAQYLSRUSA-N	1	0	403.950	4.758	50	10		HJCARO
CCOc1cccc(C[N@@H+]2CCC[C@@H](C(=O)c3cc(Cl)ccc3OC)C2)c1O	ZINC000011933943	558298364	/nfs/dbraw/zinc/29/83/64/558298364.db2.gz	GAFKQFLCDDGVJP-OAHLLOKOSA-N	1	0	403.906	4.548	50	10		HJCARO
Cc1oc2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2c1C(=O)OCCOc1ccccc1	ZINC000005182588	559289881	/nfs/dbraw/zinc/28/98/81/559289881.db2.gz	QFIQTLSFSRSEMM-QGZVFWFLSA-N	1	0	423.509	4.915	50	10		HJCARO
CCOc1ccc(-n2c(C)cc(C[NH2+]C3CCN(Cc4ccccn4)CC3)c2C)cc1	ZINC000048367950	568442146	/nfs/dbraw/zinc/44/21/46/568442146.db2.gz	FTXKKXVOMYNGBM-UHFFFAOYSA-N	1	0	418.585	4.642	50	10		HJCARO
C[C@@H]([NH2+]Cc1cccc(NC(=O)C2CCC2)c1)c1cc(Br)ccc1O	ZINC000095469446	568625487	/nfs/dbraw/zinc/62/54/87/568625487.db2.gz	PEFZSHDMSPPCNO-CYBMUJFWSA-N	1	0	403.320	4.744	50	10		HJCARO
Oc1ccccc1C[N@@H+](Cc1ccco1)C[C@H](O)COc1cc(Cl)ccc1Cl	ZINC000002626799	568789425	/nfs/dbraw/zinc/78/94/25/568789425.db2.gz	ONRBXXSMQNRJMC-KRWDZBQOSA-N	1	0	422.308	4.734	50	10		HJCARO
CC1CCN(c2cc(NCCC[NH+](C)C)c3c4c2noc4-c2ccccc2C3=O)CC1	ZINC000006738037	132314311	/nfs/dbraw/zinc/31/43/11/132314311.db2.gz	CYNHZDFLWHWSSS-UHFFFAOYSA-N	1	0	418.541	4.639	50	10		HJCARO
COc1ccc(N2CC[NH+]([C@H](C)c3cccc(NC(=O)c4ccccc4)c3)CC2)cc1	ZINC000058168057	558907480	/nfs/dbraw/zinc/90/74/80/558907480.db2.gz	HOSSECIRQHNFRG-HXUWFJFHSA-N	1	0	415.537	4.831	50	10		HJCARO
C[NH+](C)CCCNc1cc(NCc2ccco2)c2noc3c2c1C(=O)c1ccccc1-3	ZINC000020322474	568598720	/nfs/dbraw/zinc/59/87/20/568598720.db2.gz	WWVDPOHZQPMVPV-UHFFFAOYSA-N	1	0	416.481	4.608	50	10		HJCARO
CN1CCCc2cc([C@@H](CNC(=O)c3cccc(Cl)c3)[NH+]3CCCCC3)ccc21	ZINC000009137781	536397675	/nfs/dbraw/zinc/39/76/75/536397675.db2.gz	SHOWQSRDMDAMQY-HSZRJFAPSA-N	1	0	411.977	4.679	50	10		HJCARO
CCCC(=O)N(c1ccc(C)c(F)c1)C1CC[NH+](Cc2ccc(N(C)C)cc2)CC1	ZINC000034682737	557384596	/nfs/dbraw/zinc/38/45/96/557384596.db2.gz	DSKUSAIVRRTREV-UHFFFAOYSA-N	1	0	411.565	4.998	50	10		HJCARO
COc1ccccc1[C@H](CNC(=O)c1ccc(-n2c(C)ccc2C)cc1)[NH+]1CCCC1	ZINC000005699499	560789776	/nfs/dbraw/zinc/78/97/76/560789776.db2.gz	KMNSLEBPTRCABL-DEOSSOPVSA-N	1	0	417.553	4.670	50	10		HJCARO
Cc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1	ZINC000035349246	569033360	/nfs/dbraw/zinc/03/33/60/569033360.db2.gz	CKYDKWNJWTXZBC-AREMUKBSSA-N	1	0	413.565	4.590	50	10		HJCARO
CN1CCCc2cc([C@@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3CCCC3)ccc21	ZINC000013008209	569406751	/nfs/dbraw/zinc/40/67/51/569406751.db2.gz	MXNSDSSOVBONFJ-XTOQWRRBSA-N	1	0	421.629	4.539	50	10		HJCARO
CCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1O	ZINC000042986330	521336464	/nfs/dbraw/zinc/33/64/64/521336464.db2.gz	WINVFDPJCYHEFQ-OAHLLOKOSA-N	1	0	413.468	4.839	50	10		HJCARO
CCOCc1cc(C[NH2+][C@H](C)c2cnn(-c3ccc(OC)cc3)c2C)ccc1OC	ZINC000011720657	558272281	/nfs/dbraw/zinc/27/22/81/558272281.db2.gz	LOIDWKFZEGHYQF-QGZVFWFLSA-N	1	0	409.530	4.585	50	10		HJCARO
Oc1c([C@@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)ccc2cccnc21	ZINC000019791698	558283009	/nfs/dbraw/zinc/28/30/09/558283009.db2.gz	RPHVVIUFERTCNZ-QHCPKHFHSA-N	1	0	401.535	4.914	50	10	aggregator	HJCARO
COc1ccc2ccc(O)c([C@@H](c3ccc(C(F)(F)F)cc3)[NH+]3CCOCC3)c2c1	ZINC000025571503	558644083	/nfs/dbraw/zinc/64/40/83/558644083.db2.gz	LTCLAVKNXNCOSS-JOCHJYFZSA-N	1	0	417.427	4.994	50	10		HJCARO
COc1ccc(N2CC[NH+]([C@@H](C)c3cccc(NC(=O)c4ccccc4)c3)CC2)cc1	ZINC000058168056	558907501	/nfs/dbraw/zinc/90/75/01/558907501.db2.gz	HOSSECIRQHNFRG-FQEVSTJZSA-N	1	0	415.537	4.831	50	10		HJCARO
CN1CCc2cc([C@@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3CCCCC3)ccc21	ZINC000013007696	569406630	/nfs/dbraw/zinc/40/66/30/569406630.db2.gz	WVFFBVUHNSZYBT-XTOQWRRBSA-N	1	0	421.629	4.539	50	10		HJCARO
CN1CCc2cc([C@@H](CNC(=O)c3cc(Cl)ccc3Cl)[NH+]3CCCC3)ccc21	ZINC000008963299	571190421	/nfs/dbraw/zinc/19/04/21/571190421.db2.gz	KYZYTZXEHOHWKA-OAQYLSRUSA-N	1	0	418.368	4.553	50	10		HJCARO
CCOc1ccc(C[NH2+][C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1CO	ZINC000011879028	558293657	/nfs/dbraw/zinc/29/36/57/558293657.db2.gz	OLPZTKJBNJIRSC-JOCHJYFZSA-N	1	0	423.532	4.706	50	10		HJCARO
COc1ccc(C[NH2+]Cc2cc(-c3nc4ccccc4s3)ccc2O)cc1OC	ZINC000299776105	568874831	/nfs/dbraw/zinc/87/48/31/568874831.db2.gz	KESZQCGYAOTPIY-UHFFFAOYSA-N	1	0	406.507	4.976	50	10		HJCARO
CN(C)c1ccc([C@@H](CNC(=O)C2CCCCC2)[N@@H+]2CCc3ccccc3C2)cc1	ZINC000016914019	569267182	/nfs/dbraw/zinc/26/71/82/569267182.db2.gz	BSMXCZKGEJGUMT-RUZDIDTESA-N	1	0	405.586	4.549	50	10		HJCARO
O=C1c2ccccc2-c2onc3c2c1c(NCC[NH+]1CCCC1)cc3N1CCCCC1	ZINC000006737848	132314070	/nfs/dbraw/zinc/31/40/70/132314070.db2.gz	MMSYVEFXRAMWBA-UHFFFAOYSA-N	1	0	416.525	4.537	50	10		HJCARO
CC(C)C(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1	ZINC000034683525	557386609	/nfs/dbraw/zinc/38/66/09/557386609.db2.gz	HEUDDPLACUPPQS-UHFFFAOYSA-N	1	0	404.913	4.838	50	10		HJCARO
O=C1CCCN1Cc1ccc(C[NH2+][C@@H](CCc2ccccc2)c2ccccc2O)cc1	ZINC000097164431	558998446	/nfs/dbraw/zinc/99/84/46/558998446.db2.gz	LKOYXTHEUNQLEQ-VWLOTQADSA-N	1	0	414.549	4.978	50	10		HJCARO
CCOc1cccc([C@H]2CC(c3ccccc3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O	ZINC000065298343	569219189	/nfs/dbraw/zinc/21/91/89/569219189.db2.gz	MLKSBBFTUVYMFN-JOCHJYFZSA-N	1	0	407.558	4.515	50	10	biogenic	HJCARO
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)NCc1ccc(C[NH+]2CCCC2)cc1	ZINC000012754146	132366609	/nfs/dbraw/zinc/36/66/09/132366609.db2.gz	ARFAITGDEBXABK-UHFFFAOYSA-N	1	0	420.601	4.614	50	10		HJCARO
CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC[NH+](Cc2ccccc2O)CC1	ZINC000012441743	558412295	/nfs/dbraw/zinc/41/22/95/558412295.db2.gz	QIDDODPADGSMNP-UHFFFAOYSA-N	1	0	421.459	4.799	50	10		HJCARO
C[NH+](C)CCNC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1	ZINC000033114824	558876668	/nfs/dbraw/zinc/87/66/68/558876668.db2.gz	YKAVGIZXIKHEHV-UHFFFAOYSA-N	1	0	419.544	4.844	50	10		HJCARO
O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CC[NH+](Cc1ccccc1O)CC2	ZINC000014881322	558676105	/nfs/dbraw/zinc/67/61/05/558676105.db2.gz	AEHRPOXNAUASAB-QHCPKHFHSA-N	1	0	418.581	4.623	50	10		HJCARO
CCOc1ccc(C[NH2+][C@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1CO	ZINC000014960766	558683840	/nfs/dbraw/zinc/68/38/40/558683840.db2.gz	MIBUXPIGTOMPCZ-QHCPKHFHSA-N	1	0	405.542	4.547	50	10		HJCARO
O=C1C[C@@H]([NH2+]CCc2ccccc2F)C(=O)N1c1ccc(N=Nc2ccccc2)cc1	ZINC000100712853	559259449	/nfs/dbraw/zinc/25/94/49/559259449.db2.gz	UWQKTQPNNGCQKX-MWHYSOGASA-N	1	0	416.456	4.705	50	10		HJCARO
CCN1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1	ZINC000021673375	568737021	/nfs/dbraw/zinc/73/70/21/568737021.db2.gz	NGAPBLRRJSKIRT-OAQYLSRUSA-N	1	0	415.459	4.686	50	10		HJCARO
C=CCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]1C	ZINC000013800124	569361578	/nfs/dbraw/zinc/36/15/78/569361578.db2.gz	LDHOBSYIOMEWGH-PIYXRGFCSA-N	1	0	407.602	4.784	50	10		HJCARO
CCOc1ccc(C[NH2+][C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1CO	ZINC000011879029	558293729	/nfs/dbraw/zinc/29/37/29/558293729.db2.gz	OLPZTKJBNJIRSC-QFIPXVFZSA-N	1	0	423.532	4.706	50	10		HJCARO
CCOCc1cc(C[NH2+][C@@H]2CCCc3c2cnn3-c2ccccc2F)ccc1OC	ZINC000012197031	558350045	/nfs/dbraw/zinc/35/00/45/558350045.db2.gz	PGVNNQBJPXXTLY-OAQYLSRUSA-N	1	0	409.505	4.724	50	10		HJCARO
CCOc1ccc(-c2c[nH+]c(NCc3cc(Cl)ccc3O)n2CCOC)cc1	ZINC000004679109	558890092	/nfs/dbraw/zinc/89/00/92/558890092.db2.gz	SJNMKUGBNPGWAH-UHFFFAOYSA-N	1	0	401.894	4.566	50	10		HJCARO
C[C@H](c1ccccc1)[N@H+](Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1ccccc1O	ZINC000095410939	568606734	/nfs/dbraw/zinc/60/67/34/568606734.db2.gz	NDINBQQBQWOCIT-QGZVFWFLSA-N	1	0	419.912	4.817	50	10		HJCARO
CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@H](c1cc(Cl)ccc1O)N2	ZINC000065298048	569219295	/nfs/dbraw/zinc/21/92/95/569219295.db2.gz	LUGXQWOGKRQNDT-JOCHJYFZSA-N	1	0	411.977	4.998	50	10	biogenic	HJCARO
Cc1cnc(C)c(-c2ccc(O)c(C[NH2+]CC3(N4CCCCC4)CCCCC3)c2)n1	ZINC000045371729	558836878	/nfs/dbraw/zinc/83/68/78/558836878.db2.gz	CTKQBQBYWHSEAI-UHFFFAOYSA-N	1	0	408.590	4.744	50	10		HJCARO
COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCCC4)c32)cc1Cl	ZINC000005182475	559290003	/nfs/dbraw/zinc/29/00/03/559290003.db2.gz	MQZITLCBAPTNOO-UHFFFAOYSA-N	1	0	414.889	4.957	50	10		HJCARO
Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)cc1)CC[C@@H](C)C2	ZINC000020532490	568628082	/nfs/dbraw/zinc/62/80/82/568628082.db2.gz	PLSRPPVQVLLGCZ-UXHICEINSA-N	1	0	407.602	4.905	50	10		HJCARO
CCOc1ccccc1NC(=O)C[N@H+](Cc1ccccc1O)[C@@H](C)c1ccccc1	ZINC000058171391	568896363	/nfs/dbraw/zinc/89/63/63/568896363.db2.gz	NVVRMUQJDMMGNK-IBGZPJMESA-N	1	0	404.510	4.993	50	10		HJCARO
CN1CCc2cc([C@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3CCCCC3)ccc21	ZINC000013007699	569406628	/nfs/dbraw/zinc/40/66/28/569406628.db2.gz	WVFFBVUHNSZYBT-KSUQMOORSA-N	1	0	421.629	4.539	50	10		HJCARO
CC[N@H+](CCOC(C)=O)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O	ZINC000071767098	558910689	/nfs/dbraw/zinc/91/06/89/558910689.db2.gz	ISJKZHTYUPOZRU-UHFFFAOYSA-N	1	0	413.905	4.722	50	10		HJCARO
C[C@H]([NH2+]Cc1cccc(NC(=O)C2CCC2)c1)c1cc(Br)ccc1O	ZINC000095469445	568625493	/nfs/dbraw/zinc/62/54/93/568625493.db2.gz	PEFZSHDMSPPCNO-ZDUSSCGKSA-N	1	0	403.320	4.744	50	10		HJCARO
O=C(C1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1)N1CCCCCC1	ZINC000008338778	568993265	/nfs/dbraw/zinc/99/32/65/568993265.db2.gz	SQUAMDXIQMXEHC-UHFFFAOYSA-N	1	0	400.950	4.813	50	10		HJCARO
CCc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1	ZINC000034683071	557385870	/nfs/dbraw/zinc/38/58/70/557385870.db2.gz	FKJZEXLTWKPMKY-UHFFFAOYSA-N	1	0	407.602	4.969	50	10		HJCARO
COc1ccc(-n2c(C)cc(C[NH2+]C3CCN(Cc4ccccc4)CC3)c2C)cc1	ZINC000023409443	559173917	/nfs/dbraw/zinc/17/39/17/559173917.db2.gz	VTLIXCCOMYMDGW-UHFFFAOYSA-N	1	0	403.570	4.857	50	10		HJCARO
COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCC(C)CC4)c32)cc1	ZINC000005182619	559289985	/nfs/dbraw/zinc/28/99/85/559289985.db2.gz	YPPFIRBISOCBSY-UHFFFAOYSA-N	1	0	408.498	4.940	50	10		HJCARO
Oc1ccccc1[C@H]1CC(c2ccccc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1	ZINC000080324983	568601499	/nfs/dbraw/zinc/60/14/99/568601499.db2.gz	IWKRSAZVEIOCSU-RUZDIDTESA-N	1	0	411.549	4.908	50	10		HJCARO
Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)cc1)CC[C@H](C)C2	ZINC000006877980	569164826	/nfs/dbraw/zinc/16/48/26/569164826.db2.gz	PLSRPPVQVLLGCZ-PMACEKPBSA-N	1	0	407.602	4.905	50	10		HJCARO
CC[N@H+](Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2O)CC1	ZINC000004703476	557584295	/nfs/dbraw/zinc/58/42/95/557584295.db2.gz	HSRJUIYSYAXNIE-UHFFFAOYSA-N	1	0	403.364	4.641	50	10		HJCARO
Oc1ccc(Br)cc1CN1CC[NH+](Cc2cccc3ccccc32)CC1	ZINC000019792297	558282989	/nfs/dbraw/zinc/28/29/89/558282989.db2.gz	NVQVFTGUTIPQLR-UHFFFAOYSA-N	1	0	411.343	4.626	50	10		HJCARO
CCOc1cccc(C[NH2+]CCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)c1O	ZINC000019848724	558295109	/nfs/dbraw/zinc/29/51/09/558295109.db2.gz	WFCHEVYYVMSHAF-UHFFFAOYSA-N	1	0	408.420	4.812	50	10		HJCARO
COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3c(O)ccc4ccccc43)C2)c(OC)c1	ZINC000012072374	558317753	/nfs/dbraw/zinc/31/77/53/558317753.db2.gz	DHUQVYCEJLWCIF-GOSISDBHSA-N	1	0	405.494	4.658	50	10		HJCARO
Cc1cc(C[NH2+][C@H](C[S@](C)=O)c2ccccc2)c(C)n1-c1ccc(F)c(F)c1F	ZINC000096003640	568681898	/nfs/dbraw/zinc/68/18/98/568681898.db2.gz	NRPQGFVILKDEBD-SONOPUAISA-N	1	0	420.500	4.721	50	10		HJCARO
COc1ccc(C[N@H+](C)Cc2c(O)ccc3cc(Br)ccc32)cc1OC	ZINC000003405934	568897134	/nfs/dbraw/zinc/89/71/34/568897134.db2.gz	FNYWYXXHXCTCHN-UHFFFAOYSA-N	1	0	416.315	4.957	50	10		HJCARO
Oc1ccc2ccccc2c1CNc1nc2ccccc2n1CC[NH+]1CCCCC1	ZINC000004618666	568934187	/nfs/dbraw/zinc/93/41/87/568934187.db2.gz	DQWHCOXMAXWGGV-UHFFFAOYSA-N	1	0	400.526	4.993	50	10		HJCARO
CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3ccccc3O)C2)cc1	ZINC000065297901	569219097	/nfs/dbraw/zinc/21/90/97/569219097.db2.gz	QRCFJSJMKMPVNY-HSZRJFAPSA-N	1	0	407.558	4.515	50	10	biogenic	HJCARO
CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@@H](c1cc(Cl)ccc1O)N2	ZINC000065298047	569219299	/nfs/dbraw/zinc/21/92/99/569219299.db2.gz	LUGXQWOGKRQNDT-QFIPXVFZSA-N	1	0	411.977	4.998	50	10	biogenic	HJCARO
CCOC(=O)[C@H]1CCC[N@H+](Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)C1	ZINC000023280744	558547622	/nfs/dbraw/zinc/54/76/22/558547622.db2.gz	VDLIAGAZJQQHCH-KRWDZBQOSA-N	1	0	408.464	4.888	50	10		HJCARO
COc1ccc2ccc(O)c([C@H](c3ccc(C(F)(F)F)cc3)[NH+]3CCOCC3)c2c1	ZINC000025571499	558644111	/nfs/dbraw/zinc/64/41/11/558644111.db2.gz	LTCLAVKNXNCOSS-QFIPXVFZSA-N	1	0	417.427	4.994	50	10		HJCARO
CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(C)cc4)ccc3n2)CC1	ZINC000020108637	568588330	/nfs/dbraw/zinc/58/83/30/568588330.db2.gz	GJEWCNLRHIRFBV-FMIVXFBMSA-N	1	0	414.553	4.645	50	10		HJCARO
O=C(N=N/C=C1/SC(=O)N=C1N1C=CC(=C2C=C[NH2+]C=C2)C=C1)c1ccccc1	ZINC000334141691	568862405	/nfs/dbraw/zinc/86/24/05/568862405.db2.gz	GRYAHISAUSLYBZ-GCYWLKIKSA-N	1	0	401.451	4.656	50	10		HJCARO
CN1CCCc2cc([C@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)[NH+]3CCCC3)ccc21	ZINC000013008212	569406890	/nfs/dbraw/zinc/40/68/90/569406890.db2.gz	MXNSDSSOVBONFJ-KSUQMOORSA-N	1	0	421.629	4.539	50	10		HJCARO
COc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3O)CC2)cc1	ZINC000034683228	557386181	/nfs/dbraw/zinc/38/61/81/557386181.db2.gz	MNAHFNUBUPTUGL-UHFFFAOYSA-N	1	0	416.521	4.712	50	10		HJCARO
Cc1cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C)n1-c1ccccc1F	ZINC000025464972	558641979	/nfs/dbraw/zinc/64/19/79/558641979.db2.gz	FMVLYSRFAMWOAV-UHFFFAOYSA-N	1	0	405.517	4.628	50	10		HJCARO
CN(C)c1ccc(/C=C/C[NH+]2CCC(O)(c3ccc(Br)cc3)CC2)cc1	ZINC000023281781	558781906	/nfs/dbraw/zinc/78/19/06/558781906.db2.gz	XSQQMGSQMVQGIX-ONEGZZNKSA-N	1	0	415.375	4.512	50	10		HJCARO
Oc1ccc2ccccc2c1C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1	ZINC000016875789	558808737	/nfs/dbraw/zinc/80/87/37/558808737.db2.gz	OTLQYCBEBRKDBC-UHFFFAOYSA-N	1	0	401.432	4.672	50	10		HJCARO
CCN1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1	ZINC000021673371	568737028	/nfs/dbraw/zinc/73/70/28/568737028.db2.gz	NGAPBLRRJSKIRT-NRFANRHFSA-N	1	0	415.459	4.686	50	10		HJCARO
COc1ccc(C[N@H+](C)Cc2cc(Cl)c3ccccc3c2O)c(OC)c1OC	ZINC000013073724	569056415	/nfs/dbraw/zinc/05/64/15/569056415.db2.gz	CJOXGOLWRCERMQ-UHFFFAOYSA-N	1	0	401.890	4.857	50	10		HJCARO
CCc1cc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c(O)c(C(C)(C)C)c1	ZINC000039996935	571137299	/nfs/dbraw/zinc/13/72/99/571137299.db2.gz	BRLREKPCKCFAJW-UHFFFAOYSA-N	1	0	408.586	4.781	50	10		HJCARO
CN1CCCc2cc([C@H](CNC(=O)c3ccc(Cl)cc3)[NH+]3CCCCC3)ccc21	ZINC000009137356	536397260	/nfs/dbraw/zinc/39/72/60/536397260.db2.gz	LBDVCLPLWWOOHR-QHCPKHFHSA-N	1	0	411.977	4.679	50	10		HJCARO
CCOCc1cc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccc2F)ccc1OC	ZINC000012197037	558350068	/nfs/dbraw/zinc/35/00/68/558350068.db2.gz	PGVNNQBJPXXTLY-NRFANRHFSA-N	1	0	409.505	4.724	50	10		HJCARO
COc1ccc(O)c(CN(Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000012205902	558352787	/nfs/dbraw/zinc/35/27/87/558352787.db2.gz	IRBSOAQUNMNREX-QFIPXVFZSA-N	1	0	423.601	4.843	50	10		HJCARO
O=C(CCC1CC[NH+](Cc2ccccc2O)CC1)NCc1cccc(C(F)(F)F)c1	ZINC000012313806	558377236	/nfs/dbraw/zinc/37/72/36/558377236.db2.gz	WCWQMHMUHIXFCH-UHFFFAOYSA-N	1	0	420.475	4.720	50	10		HJCARO
O=C1C[C@H]([NH2+]CCc2ccccc2F)C(=O)N1c1ccc(N=Nc2ccccc2)cc1	ZINC000100712850	559259421	/nfs/dbraw/zinc/25/94/21/559259421.db2.gz	UWQKTQPNNGCQKX-HEIIZWRGSA-N	1	0	416.456	4.705	50	10		HJCARO
COc1ccccc1[C@@H](CNC(=O)c1ccc(-n2c(C)ccc2C)cc1)[NH+]1CCCC1	ZINC000005699513	560789800	/nfs/dbraw/zinc/78/98/00/560789800.db2.gz	KMNSLEBPTRCABL-XMMPIXPASA-N	1	0	417.553	4.670	50	10		HJCARO
Oc1ccccc1C[N@@H+](Cc1ccco1)C[C@@H](O)COc1cc(Cl)ccc1Cl	ZINC000002626801	568789498	/nfs/dbraw/zinc/78/94/98/568789498.db2.gz	ONRBXXSMQNRJMC-QGZVFWFLSA-N	1	0	422.308	4.734	50	10		HJCARO
COc1ccc2ccc(O)c(C[N@H+](C)CC(=O)Nc3ccccc3C(F)(F)F)c2c1	ZINC000008280020	568987320	/nfs/dbraw/zinc/98/73/20/568987320.db2.gz	MIZOKZFSDDJHPA-UHFFFAOYSA-N	1	0	418.415	4.643	50	10		HJCARO
CC[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@H](c1cc(Cl)ccc1O)N2	ZINC000065297987	569219286	/nfs/dbraw/zinc/21/92/86/569219286.db2.gz	YJAPQRWKRBAUDS-HXUWFJFHSA-N	1	0	401.913	4.520	50	10	biogenic	HJCARO
Cc1c([O-])c(C[N@H+](C)C[C@@H]2CCC[NH+]3CCCC[C@H]23)cc2c3ccccc3c(=O)oc12	ZINC000524730425	569393734	/nfs/dbraw/zinc/39/37/34/569393734.db2.gz	IUHFXUKQOWDGLR-FDDCHVKYSA-N	1	0	420.553	4.657	50	10	biogenic	HJCARO
CCOc1cccc([C@@H]2[NH2+]Cc3cc(OCC)c(OCC)cc3-n3cccc32)c1O	ZINC000055211426	569394032	/nfs/dbraw/zinc/39/40/32/569394032.db2.gz	GENKECVRPZLRAE-QHCPKHFHSA-N	1	0	408.498	4.572	50	10		HJCARO
Cc1ccc(C)n1-c1ccsc1-c1cc2[nH]c(C[NH+]3CCCCC3)cc(=O)n2n1	ZINC000012955293	569405215	/nfs/dbraw/zinc/40/52/15/569405215.db2.gz	QEFVWNCOOVAQBC-UHFFFAOYSA-N	1	0	407.543	4.557	50	10		HJCARO
Cc1cc(C[NH2+][C@@H](C)c2ccc(-n3ccnc3)cc2)c(C)n1-c1ccc2c(c1)OCO2	ZINC000008720011	571106730	/nfs/dbraw/zinc/10/67/30/571106730.db2.gz	FWHNWKCHDNILSU-SFHVURJKSA-N	1	0	414.509	4.859	50	10		HJCARO
CC(C)(C)c1cc(O)c(O)c(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1	ZINC000012636294	132365510	/nfs/dbraw/zinc/36/55/10/132365510.db2.gz	XRNLMSSXRXMBGG-UHFFFAOYSA-N	1	0	408.464	4.736	50	10		HJCARO
COc1cccc(C[NH+]2CCC(N(C(=O)CC(C)C)c3ccc(C)cc3)CC2)c1O	ZINC000034683306	557386160	/nfs/dbraw/zinc/38/61/60/557386160.db2.gz	BCRSQLOEDHGIQY-UHFFFAOYSA-N	1	0	410.558	4.753	50	10		HJCARO
COc1ccc(CN(Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c(O)c1	ZINC000055211942	558876288	/nfs/dbraw/zinc/87/62/88/558876288.db2.gz	RHYDFXQAFGOKRW-JOCHJYFZSA-N	1	0	423.601	4.843	50	10		HJCARO
O=C1CCCN1Cc1ccc(C[NH2+][C@H](CCc2ccccc2)c2ccccc2O)cc1	ZINC000097164432	558998427	/nfs/dbraw/zinc/99/84/27/558998427.db2.gz	LKOYXTHEUNQLEQ-RUZDIDTESA-N	1	0	414.549	4.978	50	10		HJCARO
O=C1C[C@@H]([NH2+]CCc2cccc(F)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1	ZINC000100712883	559259441	/nfs/dbraw/zinc/25/94/41/559259441.db2.gz	FGBFDENOBACPAM-MWHYSOGASA-N	1	0	416.456	4.705	50	10		HJCARO
Oc1ccccc1C[N@@H+](Cc1ccco1)C[C@@H](O)COc1ccc(Cl)cc1Cl	ZINC000003425880	568900440	/nfs/dbraw/zinc/90/04/40/568900440.db2.gz	CZBLHLGOEJTEML-QGZVFWFLSA-N	1	0	422.308	4.734	50	10		HJCARO
CN1CCc2cc([C@H](CNC(=O)c3cc(Cl)ccc3Cl)[NH+]3CCCC3)ccc21	ZINC000008963300	571190381	/nfs/dbraw/zinc/19/03/81/571190381.db2.gz	KYZYTZXEHOHWKA-NRFANRHFSA-N	1	0	418.368	4.553	50	10		HJCARO
O=C(c1cccs1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2O)CC1	ZINC000034683529	557386505	/nfs/dbraw/zinc/38/65/05/557386505.db2.gz	BXSYBYMLICDQPE-UHFFFAOYSA-N	1	0	410.514	4.904	50	10		HJCARO
CCNc1cc(NCC[NH2+]Cc2ccccc2)c2noc3c2c1C(=O)c1ccccc1-3	ZINC000020322362	568598913	/nfs/dbraw/zinc/59/89/13/568598913.db2.gz	AKJHCFMMMTULAK-UHFFFAOYSA-N	1	0	412.493	4.673	50	10		HJCARO
C[C@@H](c1ccccc1)[N@H+](Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1ccccc1O	ZINC000095410938	568606746	/nfs/dbraw/zinc/60/67/46/568606746.db2.gz	NDINBQQBQWOCIT-KRWDZBQOSA-N	1	0	419.912	4.817	50	10		HJCARO
Cc1c(C[NH+](C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2	ZINC000000978648	569025342	/nfs/dbraw/zinc/02/53/42/569025342.db2.gz	DGDOAYXAWGZZMH-UHFFFAOYSA-N	1	0	409.327	4.880	50	10		HJCARO
Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1	ZINC000035349277	569033374	/nfs/dbraw/zinc/03/33/74/569033374.db2.gz	NQLPCWUBVLNAGO-SANMLTNESA-N	1	0	413.565	4.590	50	10		HJCARO
C[NH+](C)CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1	ZINC000006782116	569120505	/nfs/dbraw/zinc/12/05/05/569120505.db2.gz	WXRXGLALWSAWSR-UHFFFAOYSA-N	1	0	401.554	4.705	50	10	aggregator	HJCARO
COCc1cc(C[NH2+][C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)ccc1OC	ZINC000011879396	558293895	/nfs/dbraw/zinc/29/38/95/558293895.db2.gz	BWPSYYGZBOKNGL-QFIPXVFZSA-N	1	0	423.532	4.970	50	10		HJCARO
O=C1C[C@H]([NH2+]CCc2ccc(F)cc2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1	ZINC000100712968	559259432	/nfs/dbraw/zinc/25/94/32/559259432.db2.gz	KRPHFEWQRAYFDB-HEIIZWRGSA-N	1	0	416.456	4.705	50	10		HJCARO
CN1c2ccccc2S/C1=C\c1cc(-c2ccccc2)[n+](C)c2ccc(C(N)=O)cc12	ZINC000685944292	568722406	/nfs/dbraw/zinc/72/24/06/568722406.db2.gz	BMALGRYIGFRHHJ-UHFFFAOYSA-O	1	0	424.549	4.971	50	10		HJCARO
Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)cc1	ZINC000035349278	569033384	/nfs/dbraw/zinc/03/33/84/569033384.db2.gz	NQLPCWUBVLNAGO-AREMUKBSSA-N	1	0	413.565	4.590	50	10		HJCARO
CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1c(O)ccc2ccccc21	ZINC000006430195	569048791	/nfs/dbraw/zinc/04/87/91/569048791.db2.gz	LFIUBUYJHDWZQW-UHFFFAOYSA-N	1	0	402.416	4.813	50	10		HJCARO
Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)cc1)CC[C@@H](C)C2	ZINC000169680976	569127008	/nfs/dbraw/zinc/12/70/08/569127008.db2.gz	PLSRPPVQVLLGCZ-WOJBJXKFSA-N	1	0	407.602	4.905	50	10		HJCARO
Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1C	ZINC000009137799	132336394	/nfs/dbraw/zinc/33/63/94/132336394.db2.gz	NFQNDSXMCFHBDQ-RUZDIDTESA-N	1	0	405.586	4.643	50	10		HJCARO
COc1ccc(OC)c(-c2ccc(O)c(CN3CC[NH+](C4CCCCC4)CC3)c2)c1	ZINC000019866045	558298848	/nfs/dbraw/zinc/29/88/48/558298848.db2.gz	LMSUYSJBVPQSIH-UHFFFAOYSA-N	1	0	410.558	4.527	50	10		HJCARO
COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3c(O)ccc4ccccc43)C2)c(OC)c1	ZINC000012072375	558317823	/nfs/dbraw/zinc/31/78/23/558317823.db2.gz	DHUQVYCEJLWCIF-SFHVURJKSA-N	1	0	405.494	4.658	50	10		HJCARO
CCOC(=O)C1(CCCc2ccccc2)CC[NH+](Cc2ccc(OC)cc2O)CC1	ZINC000012454883	558416830	/nfs/dbraw/zinc/41/68/30/558416830.db2.gz	QSZVXSINBHOBET-UHFFFAOYSA-N	1	0	411.542	4.569	50	10		HJCARO
COc1ccc(-c2cc(=O)c3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)o2)cc1	ZINC000001321154	568914430	/nfs/dbraw/zinc/91/44/30/568914430.db2.gz	YXMVZNCUHKKFII-UHFFFAOYSA-N	1	0	401.462	4.806	50	10		HJCARO
CCOc1cccc([C@H]2[NH2+]Cc3cc(OCC)c(OCC)cc3-n3cccc32)c1O	ZINC000055211425	569393994	/nfs/dbraw/zinc/39/39/94/569393994.db2.gz	GENKECVRPZLRAE-HSZRJFAPSA-N	1	0	408.498	4.572	50	10		HJCARO
Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1C	ZINC000009137794	132336337	/nfs/dbraw/zinc/33/63/37/132336337.db2.gz	NFQNDSXMCFHBDQ-VWLOTQADSA-N	1	0	405.586	4.643	50	10		HJCARO
CCC[NH+]1CCN(c2cc(NCC(C)C)c3c4c2noc4-c2ccccc2C3=O)CC1	ZINC000006737911	534933072	/nfs/dbraw/zinc/93/30/72/534933072.db2.gz	BUNRVMCJTLGMHZ-UHFFFAOYSA-N	1	0	418.541	4.639	50	10		HJCARO
CCN(CC)c1ccc(CNc2nc3ccccc3n2CC[NH+]2CCCCC2)cc1	ZINC000004149049	557520551	/nfs/dbraw/zinc/52/05/51/557520551.db2.gz	UBXVEORGGYZAAZ-UHFFFAOYSA-N	1	0	405.590	4.981	50	10		HJCARO
CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CC[NH+](Cc2ccccc2O)CC1	ZINC000015077103	558716895	/nfs/dbraw/zinc/71/68/95/558716895.db2.gz	GQMLNSNLKGFYPK-UHFFFAOYSA-N	1	0	421.459	4.799	50	10		HJCARO
COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c(O)c1	ZINC000055211941	558876171	/nfs/dbraw/zinc/87/61/71/558876171.db2.gz	RHYDFXQAFGOKRW-QFIPXVFZSA-N	1	0	423.601	4.843	50	10		HJCARO
Oc1ccccc1[C@H](CCc1ccccc1)[NH2+]Cc1cccc(CN2CCOCC2)c1	ZINC000097101308	558994141	/nfs/dbraw/zinc/99/41/41/558994141.db2.gz	IFLVBXMFTAGEEU-SANMLTNESA-N	1	0	416.565	4.688	50	10		HJCARO
Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc1)CCCC2	ZINC000006877900	569164823	/nfs/dbraw/zinc/16/48/23/569164823.db2.gz	QNAGLTYLBNZYBR-WOJBJXKFSA-N	1	0	407.602	4.762	50	10		HJCARO
O=C(N=N/C=C1\SC(=O)N=C1N1C=CC(=C2C=C[NH2+]C=C2)C=C1)c1ccccc1	ZINC000263591718	527449234	/nfs/dbraw/zinc/44/92/34/527449234.db2.gz	GRYAHISAUSLYBZ-QKVVDXATSA-N	1	0	401.451	4.656	50	10		HJCARO
COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[N@@H+]4CCC[C@@H](C)C4)c32)cc1	ZINC000005182578	559289737	/nfs/dbraw/zinc/28/97/37/559289737.db2.gz	XRHVQJPPJUQOQO-OAHLLOKOSA-N	1	0	408.498	4.940	50	10		HJCARO
Cc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)OCCOc1ccccc1	ZINC000005182626	559289955	/nfs/dbraw/zinc/28/99/55/559289955.db2.gz	HJDATNARMZXSEA-UHFFFAOYSA-N	1	0	423.509	4.915	50	10		HJCARO
COc1ccccc1C(=O)Nc1cccc(N2CCC([NH2+]Cc3ccsc3)CC2)c1	ZINC000299759764	568873159	/nfs/dbraw/zinc/87/31/59/568873159.db2.gz	OXNLICVQQWTFDA-UHFFFAOYSA-N	1	0	421.566	4.768	50	10		HJCARO
CC[NH+]1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@H](c1cc(Cl)ccc1O)N2	ZINC000065298067	569219305	/nfs/dbraw/zinc/21/93/05/569219305.db2.gz	FPFIRITYNQILFX-JOCHJYFZSA-N	1	0	411.977	4.998	50	10	biogenic	HJCARO
COc1cccc(C[NH+]2CCC(N(C(=O)C(C)C)c3ccc(C)c(F)c3)CC2)c1O	ZINC000034683631	557387004	/nfs/dbraw/zinc/38/70/04/557387004.db2.gz	CDZOPFCJIDNWJD-UHFFFAOYSA-N	1	0	414.521	4.502	50	10		HJCARO
COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[N@@H+]4CCC[C@H](C)C4)c32)cc1	ZINC000005182575	559289748	/nfs/dbraw/zinc/28/97/48/559289748.db2.gz	XRHVQJPPJUQOQO-HNNXBMFYSA-N	1	0	408.498	4.940	50	10		HJCARO
Cc1cc(C[NH2+][C@@H](C[S@](C)=O)c2ccccc2)c(C)n1-c1ccc(F)c(F)c1F	ZINC000096003639	568681914	/nfs/dbraw/zinc/68/19/14/568681914.db2.gz	NRPQGFVILKDEBD-ADXZGYQBSA-N	1	0	420.500	4.721	50	10		HJCARO
CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1	ZINC000057646788	568857022	/nfs/dbraw/zinc/85/70/22/568857022.db2.gz	LIQIDXSPOKZLKZ-GOEBONIOSA-N	1	0	417.884	4.599	50	10		HJCARO
Cc1cc(C[NH2+][C@H](C)c2ccc(-n3ccnc3)cc2)c(C)n1-c1ccc2c(c1)OCO2	ZINC000008720012	571106715	/nfs/dbraw/zinc/10/67/15/571106715.db2.gz	FWHNWKCHDNILSU-GOSISDBHSA-N	1	0	414.509	4.859	50	10		HJCARO
Cc1cccc(Nc2cc(N3CC[NH2+]CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1	ZINC000002303170	132251941	/nfs/dbraw/zinc/25/19/41/132251941.db2.gz	ROJCFVCLTFAFMB-UHFFFAOYSA-N	1	0	410.477	4.501	50	10		HJCARO
CCOCc1cc(C[NH2+][C@@H](C)c2cnn(-c3ccc(OC)cc3)c2C)ccc1OC	ZINC000011720650	558272012	/nfs/dbraw/zinc/27/20/12/558272012.db2.gz	LOIDWKFZEGHYQF-KRWDZBQOSA-N	1	0	409.530	4.585	50	10		HJCARO
Oc1ccccc1C[N@@H+](Cc1ccco1)C[C@H](O)COc1ccc(Cl)cc1Cl	ZINC000003425874	568900413	/nfs/dbraw/zinc/90/04/13/568900413.db2.gz	CZBLHLGOEJTEML-KRWDZBQOSA-N	1	0	422.308	4.734	50	10		HJCARO
Oc1ccccc1C[N@@H+](C[C@H](O)COCc1ccccc1Cl)C1CCCCC1	ZINC000006082940	568996500	/nfs/dbraw/zinc/99/65/00/568996500.db2.gz	BXSMBQCDJIYWMS-NRFANRHFSA-N	1	0	403.950	4.758	50	10		HJCARO
CCOC(=O)c1c(C)sc2c1N(C(=O)C[NH+](CC)CC)c1ccccc1S2	ZINC000000978743	521404944	/nfs/dbraw/zinc/40/49/44/521404944.db2.gz	GTVRFNQJFDOHIH-UHFFFAOYSA-N	1	0	404.557	4.704	50	10		HJCARO
Cc1cc(C[NH2+]C2CCN(C(=O)C3CC3)CC2)c(C)n1-c1cccc2ccccc21	ZINC000048235997	568432952	/nfs/dbraw/zinc/43/29/52/568432952.db2.gz	QHGIPTMIKIVUSM-UHFFFAOYSA-N	1	0	401.554	4.738	50	10		HJCARO
Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1	ZINC000009137629	132336375	/nfs/dbraw/zinc/33/63/75/132336375.db2.gz	PLEKNYDCRZHGIR-VWLOTQADSA-N	1	0	405.586	4.643	50	10		HJCARO
CCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1O	ZINC000042986327	521342588	/nfs/dbraw/zinc/34/25/88/521342588.db2.gz	WINVFDPJCYHEFQ-HNNXBMFYSA-N	1	0	413.468	4.839	50	10		HJCARO
CCc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3cccc(OC)c3O)CC2)cc1	ZINC000034683396	557386124	/nfs/dbraw/zinc/38/61/24/557386124.db2.gz	IWZUNXALOUKVQF-UHFFFAOYSA-N	1	0	410.558	4.617	50	10		HJCARO
CC1(C)CC([NH2+]Cc2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)CC(C)(C)[NH2+]1	ZINC000009184048	557825473	/nfs/dbraw/zinc/82/54/73/557825473.db2.gz	KFGUHQITACFVFM-UHFFFAOYSA-N	1	0	406.526	4.564	50	10		HJCARO
COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3O)C2)cc1	ZINC000011878854	558293298	/nfs/dbraw/zinc/29/32/98/558293298.db2.gz	QFWYOOAZRFCTQX-OAQYLSRUSA-N	1	0	416.521	4.919	50	10		HJCARO
CCOc1cccc(C[N@@H+]2CCC[C@H](C(=O)c3cc(Cl)ccc3OC)C2)c1O	ZINC000011933944	558298299	/nfs/dbraw/zinc/29/82/99/558298299.db2.gz	GAFKQFLCDDGVJP-HNNXBMFYSA-N	1	0	403.906	4.548	50	10		HJCARO
CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1	ZINC000057646791	568857108	/nfs/dbraw/zinc/85/71/08/568857108.db2.gz	LIQIDXSPOKZLKZ-HOCLYGCPSA-N	1	0	417.884	4.599	50	10		HJCARO
C[NH+](C)CCCNc1cc(N2CCCCCC2)c2noc3c2c1C(=O)c1ccccc1-3	ZINC000006738034	569106366	/nfs/dbraw/zinc/10/63/66/569106366.db2.gz	DMKKUIZYTQCYNH-UHFFFAOYSA-N	1	0	418.541	4.783	50	10		HJCARO
Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc1)CCCC2	ZINC000006877898	569164882	/nfs/dbraw/zinc/16/48/82/569164882.db2.gz	QNAGLTYLBNZYBR-BGYRXZFFSA-N	1	0	407.602	4.762	50	10		HJCARO
CCOCCOc1ccc(Br)cc1C[NH2+]Cc1ccc(N(C)C)c(C)c1	ZINC000089987019	569270960	/nfs/dbraw/zinc/27/09/60/569270960.db2.gz	SBKNTRNBXKBRMR-UHFFFAOYSA-N	1	0	421.379	4.529	50	10		HJCARO
Cc1oc2ccc(O)c(CN3CC[NH+](C)CC3)c2c1C(=O)Nc1ccc(C(C)C)cc1	ZINC000019794015	569430034	/nfs/dbraw/zinc/43/00/34/569430034.db2.gz	VUDMBYBVTRDPRT-UHFFFAOYSA-N	1	0	421.541	4.570	50	10		HJCARO
CC(=O)c1ccc(N2CC[NH+](Cc3c4c(ccc3O)oc3c4CCCC3)CC2)cc1	ZINC000032932623	518351868	/nfs/dbraw/zinc/35/18/68/518351868.db2.gz	ZGQKHNRYDFKAPM-UHFFFAOYSA-N	1	0	404.510	4.542	50	10		HJCARO
CCOc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1CO	ZINC000014960762	558683804	/nfs/dbraw/zinc/68/38/04/558683804.db2.gz	MIBUXPIGTOMPCZ-HSZRJFAPSA-N	1	0	405.542	4.547	50	10		HJCARO
O=C1C[C@H]([NH2+]CCc2cccc(F)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1	ZINC000100712880	559259461	/nfs/dbraw/zinc/25/94/61/559259461.db2.gz	FGBFDENOBACPAM-HEIIZWRGSA-N	1	0	416.456	4.705	50	10		HJCARO
Cc1oc2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2c1C(=O)OCCOc1ccccc1	ZINC000005182585	559289714	/nfs/dbraw/zinc/28/97/14/559289714.db2.gz	QFIQTLSFSRSEMM-KRWDZBQOSA-N	1	0	423.509	4.915	50	10		HJCARO
C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1cc2c(cc1O)OCO2	ZINC000008196989	568982379	/nfs/dbraw/zinc/98/23/79/568982379.db2.gz	FTIQESXSIGYRGE-UHFFFAOYSA-N	1	0	413.477	4.606	50	10		HJCARO
CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3ccccc3O)C2)cc1	ZINC000065297900	569219099	/nfs/dbraw/zinc/21/90/99/569219099.db2.gz	QRCFJSJMKMPVNY-QHCPKHFHSA-N	1	0	407.558	4.515	50	10	biogenic	HJCARO
CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Cl)cc3)[NH+]3CCCCC3)ccc21	ZINC000009137352	536397272	/nfs/dbraw/zinc/39/72/72/536397272.db2.gz	LBDVCLPLWWOOHR-HSZRJFAPSA-N	1	0	411.977	4.679	50	10		HJCARO
CN1CCCc2cc([C@H](CNC(=O)c3cccc(Cl)c3)[NH+]3CCCCC3)ccc21	ZINC000009137788	536397384	/nfs/dbraw/zinc/39/73/84/536397384.db2.gz	SHOWQSRDMDAMQY-QHCPKHFHSA-N	1	0	411.977	4.679	50	10		HJCARO
CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)C1	ZINC000023280741	558547546	/nfs/dbraw/zinc/54/75/46/558547546.db2.gz	VDLIAGAZJQQHCH-QGZVFWFLSA-N	1	0	408.464	4.888	50	10		HJCARO
COc1ccc(OC)c(-c2ccc(O)c(C[NH+]3CCN(c4ccccc4F)CC3)c2)c1	ZINC000055358526	558879822	/nfs/dbraw/zinc/87/98/22/558879822.db2.gz	FUFIEZCARHEDSB-UHFFFAOYSA-N	1	0	422.500	4.538	50	10		HJCARO
Cc1cc2c(n1-c1ccc(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)cc1)CC[C@H](C)C2	ZINC000006877981	569164844	/nfs/dbraw/zinc/16/48/44/569164844.db2.gz	PLSRPPVQVLLGCZ-VQTJNVASSA-N	1	0	407.602	4.905	50	10		HJCARO
CN(C)c1ccc([C@H](CNC(=O)C2CCCCC2)[N@@H+]2CCc3ccccc3C2)cc1	ZINC000016914022	569267290	/nfs/dbraw/zinc/26/72/90/569267290.db2.gz	BSMXCZKGEJGUMT-VWLOTQADSA-N	1	0	405.586	4.549	50	10		HJCARO
O=C(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2O)CC1	ZINC000034683503	557386556	/nfs/dbraw/zinc/38/65/56/557386556.db2.gz	BHDMTULDARBJHP-UHFFFAOYSA-N	1	0	422.475	4.982	50	10		HJCARO
Oc1c([C@H](c2cccs2)[NH+]2CCN(c3ccccc3)CC2)ccc2cccnc21	ZINC000019791697	558283002	/nfs/dbraw/zinc/28/30/02/558283002.db2.gz	RPHVVIUFERTCNZ-HSZRJFAPSA-N	1	0	401.535	4.914	50	10	aggregator	HJCARO
COCc1cc(C[NH2+][C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)ccc1OC	ZINC000011879395	558293979	/nfs/dbraw/zinc/29/39/79/558293979.db2.gz	BWPSYYGZBOKNGL-JOCHJYFZSA-N	1	0	423.532	4.970	50	10		HJCARO
Oc1ccccc1[C@@H](CCc1ccccc1)[NH2+]Cc1cccc(CN2CCOCC2)c1	ZINC000097101310	558994153	/nfs/dbraw/zinc/99/41/53/558994153.db2.gz	IFLVBXMFTAGEEU-AREMUKBSSA-N	1	0	416.565	4.688	50	10		HJCARO
Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc12	ZINC000020114377	568589130	/nfs/dbraw/zinc/58/91/30/568589130.db2.gz	GQWRCNJAHPBIRB-RMKNXTFCSA-N	1	0	420.944	4.600	50	10		HJCARO
Cc1cc(C[NH2+][C@H](C[S@@](C)=O)c2ccccc2)c(C)n1-c1ccc(F)c(F)c1F	ZINC000096003642	568682074	/nfs/dbraw/zinc/68/20/74/568682074.db2.gz	NRPQGFVILKDEBD-XBBWARJSSA-N	1	0	420.500	4.721	50	10		HJCARO
CN(C)c1ccc([C@H]2[NH2+]C[C@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1	ZINC000057646785	568857003	/nfs/dbraw/zinc/85/70/03/568857003.db2.gz	LIQIDXSPOKZLKZ-ZBFHGGJFSA-N	1	0	417.884	4.599	50	10		HJCARO
CCOc1ccccc1NC(=O)C[N@H+](Cc1ccccc1O)[C@H](C)c1ccccc1	ZINC000058171392	568896234	/nfs/dbraw/zinc/89/62/34/568896234.db2.gz	NVVRMUQJDMMGNK-LJQANCHMSA-N	1	0	404.510	4.993	50	10		HJCARO
Cc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1	ZINC000035349245	569033394	/nfs/dbraw/zinc/03/33/94/569033394.db2.gz	CKYDKWNJWTXZBC-SANMLTNESA-N	1	0	413.565	4.590	50	10		HJCARO
CC[NH+]1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1cc(Cl)ccc1O)N2	ZINC000065298064	569219289	/nfs/dbraw/zinc/21/92/89/569219289.db2.gz	FPFIRITYNQILFX-QFIPXVFZSA-N	1	0	411.977	4.998	50	10	biogenic	HJCARO
CC[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@@H](c1cc(Cl)ccc1O)N2	ZINC000065297985	569219307	/nfs/dbraw/zinc/21/93/07/569219307.db2.gz	YJAPQRWKRBAUDS-FQEVSTJZSA-N	1	0	401.913	4.520	50	10	biogenic	HJCARO
COc1ccc(O)c(CN(Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1	ZINC000012205910	558352832	/nfs/dbraw/zinc/35/28/32/558352832.db2.gz	IRBSOAQUNMNREX-JOCHJYFZSA-N	1	0	423.601	4.843	50	10		HJCARO
O=C1C[C@@H]([NH2+]CCc2ccc(F)cc2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1	ZINC000100712971	559259445	/nfs/dbraw/zinc/25/94/45/559259445.db2.gz	KRPHFEWQRAYFDB-MWHYSOGASA-N	1	0	416.456	4.705	50	10		HJCARO
Cc1cc(C[NH2+][C@@H](C[S@@](C)=O)c2ccccc2)c(C)n1-c1ccc(F)c(F)c1F	ZINC000096003641	568681816	/nfs/dbraw/zinc/68/18/16/568681816.db2.gz	NRPQGFVILKDEBD-SLQAJWMNSA-N	1	0	420.500	4.721	50	10		HJCARO
CN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3ncc(C(F)(F)F)cc3Cl)O2)cc1	ZINC000057646780	568856995	/nfs/dbraw/zinc/85/69/95/568856995.db2.gz	LIQIDXSPOKZLKZ-GDBMZVCRSA-N	1	0	417.884	4.599	50	10		HJCARO
COc1cc(C[NH2+]Cc2cc(-c3nc4ccccc4s3)ccc2O)cc(OC)c1	ZINC000299802829	568876646	/nfs/dbraw/zinc/87/66/46/568876646.db2.gz	WXFJLEHDKFYVRC-UHFFFAOYSA-N	1	0	406.507	4.976	50	10		HJCARO
CCOc1cccc([C@@H]2CC(c3ccccc3)=NC3(CC[NH+](C(C)C)CC3)N2)c1O	ZINC000065298340	569219185	/nfs/dbraw/zinc/21/91/85/569219185.db2.gz	MLKSBBFTUVYMFN-QFIPXVFZSA-N	1	0	407.558	4.515	50	10	biogenic	HJCARO
FC(F)(F)C1CCN(c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)CC1	ZINC000263639952	571043604	/nfs/dbraw/zinc/04/36/04/571043604.db2.gz	PPOYNPRWDCMTLD-UHFFFAOYSA-N	1	0	417.519	4.783	50	10		HJCARO
Cc1cc(C)cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)c1	ZINC000009137633	132336333	/nfs/dbraw/zinc/33/63/33/132336333.db2.gz	PLEKNYDCRZHGIR-RUZDIDTESA-N	1	0	405.586	4.643	50	10		HJCARO
O=C(c1ccccc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2O)CC1	ZINC000034683560	557386591	/nfs/dbraw/zinc/38/65/91/557386591.db2.gz	NPHZQBLZEWKQDQ-UHFFFAOYSA-N	1	0	404.485	4.843	50	10		HJCARO
COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3O)C2)cc1	ZINC000011878855	558293437	/nfs/dbraw/zinc/29/34/37/558293437.db2.gz	QFWYOOAZRFCTQX-NRFANRHFSA-N	1	0	416.521	4.919	50	10		HJCARO
Cc1[nH]c2ccc(NC=C3C(=O)N(c4ccc(Br)c(C)c4)N=C3C)cc2[nH+]1	ZINC000020036793	558325189	/nfs/dbraw/zinc/32/51/89/558325189.db2.gz	MTINYVBCOFVANO-YBEGLDIGSA-N	1	0	424.302	4.661	50	10		HJCARO
O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CC[NH+](Cc1ccccc1O)CC2	ZINC000014881321	558676194	/nfs/dbraw/zinc/67/61/94/558676194.db2.gz	AEHRPOXNAUASAB-HSZRJFAPSA-N	1	0	418.581	4.623	50	10		HJCARO
Oc1ccccc1[C@@H]1CC(c2ccccc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1	ZINC000080324980	568601629	/nfs/dbraw/zinc/60/16/29/568601629.db2.gz	IWKRSAZVEIOCSU-VWLOTQADSA-N	1	0	411.549	4.908	50	10		HJCARO
Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc1)CCCC2	ZINC000006877899	569164897	/nfs/dbraw/zinc/16/48/97/569164897.db2.gz	QNAGLTYLBNZYBR-PMACEKPBSA-N	1	0	407.602	4.762	50	10		HJCARO