smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCC[n+]1ccc(CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	ZINC000001758941	520070466	/nfs/dbraw/zinc/07/04/66/520070466.db2.gz	VDKOTFFGNXIULS-UHFFFAOYSA-O	1	0	403.568	3.919	40	30		HHEBRO
CC(=NNc1cc(C)[nH+]c2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O	ZINC000017127094	558823469	/nfs/dbraw/zinc/82/34/69/558823469.db2.gz	HRKIWEVPYGRBLN-MFKUBSTISA-N	1	0	415.453	3.597	40	30		HHEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)cc1	ZINC000024672207	568512380	/nfs/dbraw/zinc/51/23/80/568512380.db2.gz	AOXUZUCUUZBYGU-NRFANRHFSA-N	1	0	402.535	3.969	40	30		HHEBRO
C#CCOc1cccc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccncc4)n3)CC2)c1	ZINC000072392733	568920133	/nfs/dbraw/zinc/92/01/33/568920133.db2.gz	SDRQYCOKNZHXCK-UHFFFAOYSA-N	1	0	400.482	3.636	40	30		HHEBRO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CC#CCC2(O)c3ccccc3-c3ccccc32)C1	ZINC000217454698	569038943	/nfs/dbraw/zinc/03/89/43/569038943.db2.gz	BCVJJUMCRYRDLD-LEWJYISDSA-N	1	0	422.528	3.577	40	30		HHEBRO
Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	ZINC000082051440	558827641	/nfs/dbraw/zinc/82/76/41/558827641.db2.gz	WXTWEPYEQCZEHU-WCQONYCWSA-N	1	0	424.585	3.644	40	30		HHEBRO
CC(=NNC(N)=S)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000102948956	559153776	/nfs/dbraw/zinc/15/37/76/559153776.db2.gz	NDZYRJXOFCMJRG-NKCAYDTJSA-N	1	0	424.570	3.519	40	30		HHEBRO
C=CCn1ncc(C[NH+]2CCC([C@H](NC(=O)C3CCC3)c3ccccn3)CC2)c1C	ZINC000019554433	569018108	/nfs/dbraw/zinc/01/81/08/569018108.db2.gz	QZDVQMLDADNLNK-QHCPKHFHSA-N	1	0	407.562	3.642	40	30		HHEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)[C@H]3C[C@@H]12	ZINC000217430348	569038867	/nfs/dbraw/zinc/03/88/67/569038867.db2.gz	DEJVPOYJWFGKEG-OGZOIISWSA-N	1	0	422.569	3.582	40	30		HHEBRO
C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c(C#N)cc2C1	ZINC000019683182	569428361	/nfs/dbraw/zinc/42/83/61/569428361.db2.gz	JESFKAOWNNEQMN-UHFFFAOYSA-N	1	0	407.326	3.979	40	30		HHEBRO
C#CCN(C)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1	ZINC000015673739	560230755	/nfs/dbraw/zinc/23/07/55/560230755.db2.gz	JEQDWYNDUXMVFU-PMACEKPBSA-N	1	0	407.558	3.889	40	30	biogenic,in-vitro	HHEBRO
Cc1cccc(C)c1OC[C@@H](O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1	ZINC000003068083	568853452	/nfs/dbraw/zinc/85/34/52/568853452.db2.gz	UMZTYUKRDUIAEM-IBGZPJMESA-N	1	0	421.355	3.765	40	30		HHEBRO
C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@@H](O)c3nccs3)CC2)cc1	ZINC000012143975	568993844	/nfs/dbraw/zinc/99/38/44/568993844.db2.gz	RCIHZRLNRIJHQO-HSZRJFAPSA-N	1	0	419.550	3.559	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccccn2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019015286	569017670	/nfs/dbraw/zinc/01/76/70/569017670.db2.gz	MRYRTUJLBYXBQC-XMMPIXPASA-N	1	0	412.537	3.833	40	30		HHEBRO
CC(C)[N@@H+]1CC=C2[C@@H](C1)[C@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	ZINC000012401579	569400901	/nfs/dbraw/zinc/40/09/01/569400901.db2.gz	UUBHLAIHZMVPPW-AEFFLSMTSA-N	1	0	422.330	3.521	40	30		HHEBRO
C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)c(C#N)cc2C1	ZINC000019683176	569428428	/nfs/dbraw/zinc/42/84/28/569428428.db2.gz	QIJUEOULNHCJTO-UHFFFAOYSA-N	1	0	407.326	3.979	40	30		HHEBRO
CC(NNC(N)=S)=C(C[NH+](CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	ZINC000005824143	557676443	/nfs/dbraw/zinc/67/64/43/557676443.db2.gz	KKRQNXAZTCJKAZ-ZVSYKFGMSA-N	1	0	419.639	3.681	40	30		HHEBRO
CC[NH+](CC)CCNC(=O)c1ccc(/N=C\c2cc(Br)ccc2O)cc1	ZINC000017023333	558812034	/nfs/dbraw/zinc/81/20/34/558812034.db2.gz	CBIPVPUIEFIXSX-UCQKPKSFSA-N	1	0	418.335	3.977	40	30		HHEBRO
C=CCn1cc(C[NH+]2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)c(C)n1	ZINC000012120861	568993900	/nfs/dbraw/zinc/99/39/00/568993900.db2.gz	UDUAWVSJPRFHGE-UHFFFAOYSA-N	1	0	407.566	3.680	40	30		HHEBRO
C=CCc1cc(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)cc(OC)c1O	ZINC000012344202	568994695	/nfs/dbraw/zinc/99/46/95/568994695.db2.gz	SCIQZIMHWJBRHB-UHFFFAOYSA-N	1	0	412.505	3.896	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015368	569017676	/nfs/dbraw/zinc/01/76/76/569017676.db2.gz	RABBPMQJZLUHRP-VWLOTQADSA-N	1	0	412.537	3.833	40	30		HHEBRO
C=CCc1cc(C[NH+]2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cc(OC)c1O	ZINC000012344206	519130641	/nfs/dbraw/zinc/13/06/41/519130641.db2.gz	NGEONBCGVPMWDA-UHFFFAOYSA-N	1	0	412.505	3.896	40	30		HHEBRO
Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)c1	ZINC000082051443	558827593	/nfs/dbraw/zinc/82/75/93/558827593.db2.gz	WXTWEPYEQCZEHU-FAXZPQNASA-N	1	0	424.585	3.644	40	30		HHEBRO
C=CCn1ncc(C[NH+]2CCC([C@@H](NC(=O)C3CCC3)c3ccccn3)CC2)c1C	ZINC000019554430	569018186	/nfs/dbraw/zinc/01/81/86/569018186.db2.gz	QZDVQMLDADNLNK-HSZRJFAPSA-N	1	0	407.562	3.642	40	30		HHEBRO
CC(NNC(N)=S)=C(C[NH+](CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	ZINC000006486861	557704975	/nfs/dbraw/zinc/70/49/75/557704975.db2.gz	KKRQNXAZTCJKAZ-YSRPOPIVSA-N	1	0	419.639	3.681	40	30		HHEBRO
Cc1cccc(N2C(=O)C[C@@H](SC(=[NH2+])Nc3ccc(Br)cc3)C2=O)c1	ZINC000017994648	559124079	/nfs/dbraw/zinc/12/40/79/559124079.db2.gz	DMAZSRUKIHSDNM-OAHLLOKOSA-N	1	0	418.316	3.769	40	30		HHEBRO
CC[NH+](CC)CC(C)(C)CN1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585293456	568746400	/nfs/dbraw/zinc/74/64/00/568746400.db2.gz	HQXXCSMRKOXZDV-NRFANRHFSA-N	1	0	407.566	3.992	40	30		HHEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCc1c[nH]c2ccccc12	ZINC000004085119	560598610	/nfs/dbraw/zinc/59/86/10/560598610.db2.gz	QKDHNIHOHJXFFG-FZRSBBGESA-N	1	0	408.542	3.827	40	30		HHEBRO
C=C[C@H]1C[N@+]2(Cc3ccccc3)CCN1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000263620180	569059573	/nfs/dbraw/zinc/05/95/73/569059573.db2.gz	PQTWFOVCEJRZFG-DHWVSJRKSA-N	1	0	416.545	3.546	40	30		HHEBRO
N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3CCOCc3ccccc3)n2)s1	ZINC000585294397	571305334	/nfs/dbraw/zinc/30/53/34/571305334.db2.gz	QNTONSPEEZHLMR-HXUWFJFHSA-N	1	0	405.527	4.507	40	30		HHEBRO
N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3CCOCc3ccccc3)n2)s1	ZINC000585294396	571305375	/nfs/dbraw/zinc/30/53/75/571305375.db2.gz	QNTONSPEEZHLMR-FQEVSTJZSA-N	1	0	405.527	4.507	40	30		HHEBRO
C#CCNC(=O)[C@@H]1Cc2cn(Cc3c(C)noc3C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171817	518283652	/nfs/dbraw/zinc/28/36/52/518283652.db2.gz	PKQMUQHZRFXTOD-VXKWHMMOSA-N	1	0	418.541	3.645	40	30	biogenic,in-vitro	HHEBRO
CCN(CC)C(=O)[C@@H]1CCCN(CN2c3ccccc3/C(=N/c3ccccc3)C2=O)C1	ZINC000100187291	560723866	/nfs/dbraw/zinc/72/38/66/560723866.db2.gz	CKDQWADAOFNASG-YXKKDJNZSA-N	1	0	418.541	3.692	40	30		HHEBRO
N#Cc1ccc(Nc2nccc([C@H]3CCC[N@@H+]3CCOCc3ccccc3)n2)cn1	ZINC000585294687	568747267	/nfs/dbraw/zinc/74/72/67/568747267.db2.gz	UBELLCIALNDDQS-JOCHJYFZSA-N	1	0	400.486	3.841	40	30		HHEBRO
C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OCC	ZINC000012117020	568993524	/nfs/dbraw/zinc/99/35/24/568993524.db2.gz	RPYMZDVJDSKHQL-VXMMSVGHSA-N	1	0	411.546	3.571	40	30		HHEBRO
CC(NNC(N)=S)=C(C[NH+](CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	ZINC000016958068	558810270	/nfs/dbraw/zinc/81/02/70/558810270.db2.gz	KKRQNXAZTCJKAZ-VWBBVOOFSA-N	1	0	419.639	3.681	40	30		HHEBRO
N#Cc1ccc(Nc2nccc([C@@H]3CCC[N@@H+]3CCOCc3ccccc3)n2)cn1	ZINC000585294690	568746015	/nfs/dbraw/zinc/74/60/15/568746015.db2.gz	UBELLCIALNDDQS-QFIPXVFZSA-N	1	0	400.486	3.841	40	30		HHEBRO
C=CCOc1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC	ZINC000007541330	568969098	/nfs/dbraw/zinc/96/90/98/568969098.db2.gz	PNDLZSCBUFMNMV-UHFFFAOYSA-N	1	0	411.531	3.508	40	30		HHEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1	ZINC000024672213	568512580	/nfs/dbraw/zinc/51/25/80/568512580.db2.gz	AOXUZUCUUZBYGU-OAQYLSRUSA-N	1	0	402.535	3.969	40	30		HHEBRO
CC[NH+](CC)CC(C)(C)CN1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585293460	568747233	/nfs/dbraw/zinc/74/72/33/568747233.db2.gz	HQXXCSMRKOXZDV-OAQYLSRUSA-N	1	0	407.566	3.992	40	30		HHEBRO
Cc1ccc(CCC[N@@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	ZINC000585293384	571308189	/nfs/dbraw/zinc/30/81/89/571308189.db2.gz	GJLOHMSDWMCRHK-JOCHJYFZSA-N	1	0	402.502	4.548	40	30		HHEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1	ZINC000008300682	291247036	/nfs/dbraw/zinc/24/70/36/291247036.db2.gz	YTTNNSPLYYRXOI-FCEUIQTBSA-N	1	0	421.589	3.597	40	30	biogenic,in-vitro	HHEBRO
Cn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4cc(C#N)ccc4[nH]3)C2)c2ccccc21	ZINC000096112290	291257670	/nfs/dbraw/zinc/25/76/70/291257670.db2.gz	JRMSMJRIEZDBIQ-GCJKJVERSA-N	1	0	403.461	3.665	40	30	biogenic,in-vitro	HHEBRO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCC(N)=O)c(OC)c1	ZINC000105342685	560738243	/nfs/dbraw/zinc/73/82/43/560738243.db2.gz	QIOKKQIARBKAQB-UHFFFAOYSA-N	1	0	401.345	3.772	40	30		HHEBRO
Cn1cc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2ccccc21	ZINC000585293383	571310556	/nfs/dbraw/zinc/31/05/56/571310556.db2.gz	GEDLSZJEMOADQY-QHCPKHFHSA-N	1	0	409.497	4.316	40	30		HHEBRO
Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)CC2)c1	ZINC000004000279	132269499	/nfs/dbraw/zinc/26/94/99/132269499.db2.gz	JMGOFRBCTALPQQ-RXUMLTCKSA-N	1	0	424.585	3.642	40	30		HHEBRO
CC(NNC(N)=S)=C(C[NH+](CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	ZINC000005824144	557676479	/nfs/dbraw/zinc/67/64/79/557676479.db2.gz	KKRQNXAZTCJKAZ-ZZMKYJANSA-N	1	0	419.639	3.681	40	30		HHEBRO
CCOC(=O)C=C(NC(=O)Nc1ccccc1)[NH2+]Nc1cc(Cl)ccc1[N+](=O)[O-]	ZINC000016682250	558799502	/nfs/dbraw/zinc/79/95/02/558799502.db2.gz	SXGACZNAHBIQNT-UHFFFAOYSA-N	1	0	419.825	3.749	40	30		HHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1OC	ZINC000012667769	568995876	/nfs/dbraw/zinc/99/58/76/568995876.db2.gz	WSWQHBNOMCQREV-LJQANCHMSA-N	1	0	421.545	3.745	40	30		HHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OCC)c1O	ZINC000019531820	569018100	/nfs/dbraw/zinc/01/81/00/569018100.db2.gz	YFYBSIJREZMZLH-IBGZPJMESA-N	1	0	421.545	3.832	40	30		HHEBRO
C#CCOc1ccc(C[N@@H+]2C[C@@H]3CCC[C@](O)(c4ccc(C)cn4)[C@H]3C2)cc1OC	ZINC000036740045	568415804	/nfs/dbraw/zinc/41/58/04/568415804.db2.gz	ZFJGSNFRBQEIEP-STWLZBDKSA-N	1	0	406.526	3.530	40	30		HHEBRO
COCc1ccc(C[NH+]2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)o1	ZINC000585294424	568746683	/nfs/dbraw/zinc/74/66/83/568746683.db2.gz	FCEINUGKPOGSCR-UHFFFAOYSA-N	1	0	418.501	3.914	40	30		HHEBRO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)[C@H]3C[C@H]12	ZINC000217430426	569038915	/nfs/dbraw/zinc/03/89/15/569038915.db2.gz	DEJVPOYJWFGKEG-FWYPTFGPSA-N	1	0	422.569	3.582	40	30		HHEBRO
CC(=NNC(N)=S)[C@H](C[NH+](C)C)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000102948958	559153799	/nfs/dbraw/zinc/15/37/99/559153799.db2.gz	NDZYRJXOFCMJRG-PZMZNECKSA-N	1	0	424.570	3.519	40	30		HHEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCc1c[nH]c2ccccc12	ZINC000004085121	560598585	/nfs/dbraw/zinc/59/85/85/560598585.db2.gz	QKDHNIHOHJXFFG-FETPMKPHSA-N	1	0	408.542	3.827	40	30		HHEBRO
CC(=O)Nc1ccc(Nc2cc(-c3ccncc3)nc(NCCC[NH+](C)C)n2)cc1	ZINC000328963480	571306667	/nfs/dbraw/zinc/30/66/67/571306667.db2.gz	BORZFFFATLNGKD-UHFFFAOYSA-N	1	0	405.506	4.254	40	30		HHEBRO
Cc1ccc(CCC[N@@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	ZINC000585293387	571308142	/nfs/dbraw/zinc/30/81/42/571308142.db2.gz	GJLOHMSDWMCRHK-QFIPXVFZSA-N	1	0	402.502	4.548	40	30		HHEBRO
C=CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171565	518920850	/nfs/dbraw/zinc/92/08/50/518920850.db2.gz	DGADBDJBBXYLAD-VXKWHMMOSA-N	1	0	402.542	3.988	40	30	biogenic,in-vitro	HHEBRO
CCOC(=O)c1ccc(CC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1	ZINC000027028370	521473085	/nfs/dbraw/zinc/47/30/85/521473085.db2.gz	LAYLOZLHSQRRGY-UHFFFAOYSA-N	1	0	407.465	3.516	40	30		HHEBRO
CC(=NNC(N)=S)[C@H](C[NH+](C)C)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000104296189	559159972	/nfs/dbraw/zinc/15/99/72/559159972.db2.gz	NDZYRJXOFCMJRG-MKQXIXSSSA-N	1	0	424.570	3.519	40	30		HHEBRO
CCN(CC)C(=O)[C@H]1CCCN(CN2c3ccccc3/C(=N/c3ccccc3)C2=O)C1	ZINC000100187296	560723885	/nfs/dbraw/zinc/72/38/85/560723885.db2.gz	CKDQWADAOFNASG-HGFVNXKRSA-N	1	0	418.541	3.692	40	30		HHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OCC)c1O	ZINC000019531818	569018081	/nfs/dbraw/zinc/01/80/81/569018081.db2.gz	YFYBSIJREZMZLH-LJQANCHMSA-N	1	0	421.545	3.832	40	30		HHEBRO
C#CCOc1ccc(C[N@@H+]2C[C@@H]3CCC[C@](O)(c4ccc(C)cn4)[C@@H]3C2)cc1OC	ZINC000247953723	569315789	/nfs/dbraw/zinc/31/57/89/569315789.db2.gz	ZFJGSNFRBQEIEP-BPYKYCOYSA-N	1	0	406.526	3.530	40	30		HHEBRO
Cc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2	ZINC000585293750	568746669	/nfs/dbraw/zinc/74/66/69/568746669.db2.gz	LTVQWSYRMAUAHL-FQEVSTJZSA-N	1	0	414.469	3.861	40	30		HHEBRO
C#CCOc1cccc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)c1	ZINC000072392873	568920272	/nfs/dbraw/zinc/92/02/72/568920272.db2.gz	JYJJRWONDVCQDU-UHFFFAOYSA-N	1	0	400.482	3.636	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccncc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015366	569017638	/nfs/dbraw/zinc/01/76/38/569017638.db2.gz	RABBPMQJZLUHRP-RUZDIDTESA-N	1	0	412.537	3.833	40	30		HHEBRO
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	ZINC000005275370	960692235	/nfs/dbraw/zinc/69/22/35/960692235.db2.gz	PVWMMVOTZCKSID-UEVCKROQSA-O	1	0	409.550	3.908	40	30		HHEBRO
CCOc1cc([C@@H]2NC(=[NH2+])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408729506	557784985	/nfs/dbraw/zinc/78/49/85/557784985.db2.gz	BVBBIJFUZGFZRL-NRFANRHFSA-N	1	0	424.457	3.604	40	30		HHEBRO
C=CC[NH2+]C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000104264789	559159631	/nfs/dbraw/zinc/15/96/31/559159631.db2.gz	UCNLHYNVNGKYBV-RXMQYKEDSA-N	1	0	419.181	3.862	40	30		HHEBRO
N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1ccc(Cl)cc1	ZINC000225872153	568783735	/nfs/dbraw/zinc/78/37/35/568783735.db2.gz	QELHRFFVOURYHG-UHFFFAOYSA-N	1	0	405.933	3.966	40	30		HHEBRO
C=CCc1c(C)nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O	ZINC000013611859	569000318	/nfs/dbraw/zinc/00/03/18/569000318.db2.gz	YVRZQNJYFSORLM-UHFFFAOYSA-N	1	0	400.526	3.718	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccncc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019015293	569017606	/nfs/dbraw/zinc/01/76/06/569017606.db2.gz	MZVHLWAXRDSOEV-RUZDIDTESA-N	1	0	412.537	3.833	40	30		HHEBRO
CC(=O)Nc1ccc(Nc2cc(-c3ccccn3)nc(NCCC[NH+](C)C)n2)cc1	ZINC000329037610	571306680	/nfs/dbraw/zinc/30/66/80/571306680.db2.gz	RPJJDJWNRIOIRS-UHFFFAOYSA-N	1	0	405.506	4.254	40	30		HHEBRO
C=CC[NH2+]C[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000104264785	559159633	/nfs/dbraw/zinc/15/96/33/559159633.db2.gz	UCNLHYNVNGKYBV-YFKPBYRVSA-N	1	0	419.181	3.862	40	30		HHEBRO
C#CCN(C)Cc1nc(C2(O)CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cs1	ZINC000225469986	560043191	/nfs/dbraw/zinc/04/31/91/560043191.db2.gz	XCYYYLUYRHXEGO-UHFFFAOYSA-N	1	0	423.504	3.711	40	30	biogenic,in-vitro	HHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3nnsc3-c3cc(C)no3)C2)cc1OC	ZINC000072396695	568920144	/nfs/dbraw/zinc/92/01/44/568920144.db2.gz	NZDKSCXNQCNYHX-KRWDZBQOSA-N	1	0	424.526	3.902	40	30		HHEBRO
C#CCOc1ccc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc1OC	ZINC000012345238	568994982	/nfs/dbraw/zinc/99/49/82/568994982.db2.gz	SSORAFCGEFCJDX-KEVCNVLYSA-N	1	0	407.510	3.730	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2cccnc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019015291	569017655	/nfs/dbraw/zinc/01/76/55/569017655.db2.gz	GEWGNJBRJWQQOE-VWLOTQADSA-N	1	0	412.537	3.833	40	30		HHEBRO
CC(C)[N@@H+]1CC=C2[C@H](C1)[C@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	ZINC000008768276	569390258	/nfs/dbraw/zinc/39/02/58/569390258.db2.gz	UUBHLAIHZMVPPW-WMZOPIPTSA-N	1	0	422.330	3.521	40	30		HHEBRO
CC(=O)Nc1ccc(Nc2cc(-c3cccnc3)nc(NCCC[NH+](C)C)n2)cc1	ZINC000329065996	571306700	/nfs/dbraw/zinc/30/67/00/571306700.db2.gz	XWEVNKLRBFYCGV-UHFFFAOYSA-N	1	0	405.506	4.254	40	30		HHEBRO
C=CCNC(=O)[C@@H]1Cc2cn(Cc3ccncc3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171609	518921414	/nfs/dbraw/zinc/92/14/14/518921414.db2.gz	GHANWJWQSAOOSQ-VXKWHMMOSA-N	1	0	402.542	3.988	40	30	biogenic,in-vitro	HHEBRO
Cc1cccc(C)c1OC[C@H](O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1	ZINC000003068082	568853431	/nfs/dbraw/zinc/85/34/31/568853431.db2.gz	UMZTYUKRDUIAEM-LJQANCHMSA-N	1	0	421.355	3.765	40	30		HHEBRO
C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1OC	ZINC000012667775	568995862	/nfs/dbraw/zinc/99/58/62/568995862.db2.gz	WSWQHBNOMCQREV-IBGZPJMESA-N	1	0	421.545	3.745	40	30		HHEBRO
Cc1cccc(C)c1NC(=O)C[N+](C)(C)C[C@@H](O)COc1cccc2ccccc21	ZINC000002017819	569151305	/nfs/dbraw/zinc/15/13/05/569151305.db2.gz	GZSASUMGAPLBNA-OAQYLSRUSA-O	1	0	407.534	3.911	40	30		HHEBRO
Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@H]2C[NH2+]Cc1cccc(C#N)c1	ZINC000096111588	969042008	/nfs/dbraw/zinc/04/20/08/969042008.db2.gz	PRMLUBMXQCQUAV-ACRUOGEOSA-N	1	0	401.514	3.519	40	30	biogenic,in-vitro	HHEBRO
C=CCN(C)C(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171994	518742556	/nfs/dbraw/zinc/74/25/56/518742556.db2.gz	OUYIPTBGZYEPDD-SFTDATJTSA-N	1	0	419.573	3.669	40	30	biogenic,in-vitro	HHEBRO
CCOc1cc([C@H]2NC(=[NH2+])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408729507	557785074	/nfs/dbraw/zinc/78/50/74/557785074.db2.gz	BVBBIJFUZGFZRL-OAQYLSRUSA-N	1	0	424.457	3.604	40	30		HHEBRO
C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@H](O)c3nccs3)CC2)cc1	ZINC000012143976	568993715	/nfs/dbraw/zinc/99/37/15/568993715.db2.gz	RCIHZRLNRIJHQO-QHCPKHFHSA-N	1	0	419.550	3.559	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccccn2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015358	569017727	/nfs/dbraw/zinc/01/77/27/569017727.db2.gz	ULFZQAXXHDINRZ-XMMPIXPASA-N	1	0	412.537	3.833	40	30		HHEBRO
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	ZINC000026479004	519803233	/nfs/dbraw/zinc/80/32/33/519803233.db2.gz	PVWMMVOTZCKSID-OIBXWCBGSA-O	1	0	409.550	3.908	40	30		HHEBRO
C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCC[NH+]2CCC(C)CC2)CC1	ZINC000012116484	568993740	/nfs/dbraw/zinc/99/37/40/568993740.db2.gz	GPOFUVOMZHOLPA-UHFFFAOYSA-N	1	0	423.605	3.677	40	30		HHEBRO
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2ccccc2)C1	ZINC000019014218	569017641	/nfs/dbraw/zinc/01/76/41/569017641.db2.gz	RAAAYGDEBXODIY-MHZLTWQESA-N	1	0	409.533	3.933	40	30		HHEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1	ZINC000008300680	961511723	/nfs/dbraw/zinc/51/17/23/961511723.db2.gz	YTTNNSPLYYRXOI-NNWRFLSQSA-N	1	0	421.589	3.597	40	30	biogenic,in-vitro	HHEBRO
C=CCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)C[N@@H+]2Cc1ccccc1	ZINC000585176331	559069394	/nfs/dbraw/zinc/06/93/94/559069394.db2.gz	OYWMIXXSTWWYQO-UBFVSLLYSA-N	1	0	420.553	3.714	40	30		HHEBRO
C#CCOc1ccc(C[N@@H+]2C[C@@H]3CCC[C@@](O)(c4ccc(C)cn4)[C@H]3C2)cc1OC	ZINC000036740044	568415752	/nfs/dbraw/zinc/41/57/52/568415752.db2.gz	ZFJGSNFRBQEIEP-WATLYSKOSA-N	1	0	406.526	3.530	40	30		HHEBRO
CC(C)[N@@H+]1CC=C2[C@H](C1)[C@@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	ZINC000017610967	569294004	/nfs/dbraw/zinc/29/40/04/569294004.db2.gz	UUBHLAIHZMVPPW-FUHWJXTLSA-N	1	0	422.330	3.521	40	30		HHEBRO
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccccn1)C2	ZINC000049171735	519347339	/nfs/dbraw/zinc/34/73/39/519347339.db2.gz	MPRGOQOIMCXEBA-GOTSBHOMSA-N	1	0	414.553	3.978	40	30	biogenic,in-vitro	HHEBRO
C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5c(c4)NC(=C4C=CC(=O)C=C4)N5)nc3c2)CC1	ZINC000022912997	523926917	/nfs/dbraw/zinc/92/69/17/523926917.db2.gz	ADHLSOGCYJHJBG-UHFFFAOYSA-N	1	0	424.508	3.726	40	30		HHEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(O)c1	ZINC000024672191	568512386	/nfs/dbraw/zinc/51/23/86/568512386.db2.gz	JIUWRZRDYBDWBW-NRFANRHFSA-N	1	0	402.535	3.969	40	30		HHEBRO
Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	ZINC000061997762	568711385	/nfs/dbraw/zinc/71/13/85/568711385.db2.gz	WXTWEPYEQCZEHU-WJXVZKHPSA-N	1	0	424.585	3.644	40	30		HHEBRO
C#CCOc1cccc(C[NH+]2CCC(c3nc(-c4ccccn4)cc(=O)[nH]3)CC2)c1	ZINC000012219330	568994300	/nfs/dbraw/zinc/99/43/00/568994300.db2.gz	KDUHOXJBYPCOAM-UHFFFAOYSA-N	1	0	400.482	3.636	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2cccnc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015364	569017660	/nfs/dbraw/zinc/01/76/60/569017660.db2.gz	BPJJLGJNIFLQKI-VWLOTQADSA-N	1	0	412.537	3.833	40	30		HHEBRO
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@H+](Cc2ccccc2)C1	ZINC000019014216	569017666	/nfs/dbraw/zinc/01/76/66/569017666.db2.gz	RAAAYGDEBXODIY-HHHXNRCGSA-N	1	0	409.533	3.933	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccncc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019015295	569017751	/nfs/dbraw/zinc/01/77/51/569017751.db2.gz	MZVHLWAXRDSOEV-VWLOTQADSA-N	1	0	412.537	3.833	40	30		HHEBRO
Cc1noc(C)c1C(=O)N1CCC[C@]2(CCC[N@@H+]2Cc2ccc(F)cc2C#N)CC1	ZINC000585100103	568742113	/nfs/dbraw/zinc/74/21/13/568742113.db2.gz	FTNNJMNHRIPLOD-QHCPKHFHSA-N	1	0	410.493	3.963	40	30		HHEBRO
Cc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2	ZINC000585293752	568745806	/nfs/dbraw/zinc/74/58/06/568745806.db2.gz	LTVQWSYRMAUAHL-HXUWFJFHSA-N	1	0	414.469	3.861	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2cccnc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015362	569017646	/nfs/dbraw/zinc/01/76/46/569017646.db2.gz	BPJJLGJNIFLQKI-RUZDIDTESA-N	1	0	412.537	3.833	40	30		HHEBRO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CC#CCC(O)(c2ccccc2)c2ccccc2)C1	ZINC000217386622	569038746	/nfs/dbraw/zinc/03/87/46/569038746.db2.gz	ASNBZJPFGFZHSK-XZOQPEGZSA-N	1	0	424.544	3.597	40	30		HHEBRO
C=CCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1	ZINC000049171890	518921283	/nfs/dbraw/zinc/92/12/83/518921283.db2.gz	GQGIPQCMXUUPNI-SFTDATJTSA-N	1	0	406.530	3.890	40	30	biogenic,in-vitro	HHEBRO
Cc1c(C=NNc2cc(C)[nH+]c3cc4c(cc23)OCO4)c(=O)n(-c2ccccc2)n1C	ZINC000005552533	557661444	/nfs/dbraw/zinc/66/14/44/557661444.db2.gz	KDOGTBIAIRUFRD-WYMPLXKRSA-N	1	0	415.453	3.516	40	30		HHEBRO
Cc1cccc(C)c1NC(=O)C[N+](C)(C)C[C@H](O)COc1cccc2ccccc21	ZINC000002017818	569151299	/nfs/dbraw/zinc/15/12/99/569151299.db2.gz	GZSASUMGAPLBNA-NRFANRHFSA-O	1	0	407.534	3.911	40	30		HHEBRO
Cn1cc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2ccccc21	ZINC000585293382	571310586	/nfs/dbraw/zinc/31/05/86/571310586.db2.gz	GEDLSZJEMOADQY-HSZRJFAPSA-N	1	0	409.497	4.316	40	30		HHEBRO
CC(=NNC(N)=S)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000104296184	559159945	/nfs/dbraw/zinc/15/99/45/559159945.db2.gz	NDZYRJXOFCMJRG-ZPCWFPIVSA-N	1	0	424.570	3.519	40	30		HHEBRO
Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCC[N@@H+]2Cc2ccc(F)cc2C#N)CC1	ZINC000585100102	568742236	/nfs/dbraw/zinc/74/22/36/568742236.db2.gz	FTNNJMNHRIPLOD-HSZRJFAPSA-N	1	0	410.493	3.963	40	30		HHEBRO
C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3nnsc3-c3cc(C)no3)C2)cc1OC	ZINC000072396694	568920165	/nfs/dbraw/zinc/92/01/65/568920165.db2.gz	NZDKSCXNQCNYHX-QGZVFWFLSA-N	1	0	424.526	3.902	40	30		HHEBRO
Cc1cccc(N2C(=O)C[C@H](SC(=[NH2+])Nc3ccc(Br)cc3)C2=O)c1	ZINC000001055892	568930282	/nfs/dbraw/zinc/93/02/82/568930282.db2.gz	DMAZSRUKIHSDNM-HNNXBMFYSA-N	1	0	418.316	3.769	40	30		HHEBRO
N#Cc1ccc(Nc2nc(C3CC[NH+](CCOCc4ccccc4)CC3)cs2)cn1	ZINC000585295427	571305315	/nfs/dbraw/zinc/30/53/15/571305315.db2.gz	ZBMMSCALZQVNNZ-UHFFFAOYSA-N	1	0	419.554	4.550	40	30		HHEBRO
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	ZINC000005275386	960692593	/nfs/dbraw/zinc/69/25/93/960692593.db2.gz	PVWMMVOTZCKSID-WTIAFYNJSA-O	1	0	409.550	3.908	40	30		HHEBRO
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	ZINC000026479020	519825681	/nfs/dbraw/zinc/82/56/81/519825681.db2.gz	PVWMMVOTZCKSID-PTUXOGIPSA-O	1	0	409.550	3.908	40	30		HHEBRO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(O)c1	ZINC000024672198	568512362	/nfs/dbraw/zinc/51/23/62/568512362.db2.gz	JIUWRZRDYBDWBW-OAQYLSRUSA-N	1	0	402.535	3.969	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015360	569017663	/nfs/dbraw/zinc/01/76/63/569017663.db2.gz	ULFZQAXXHDINRZ-DEOSSOPVSA-N	1	0	412.537	3.833	40	30		HHEBRO
C#CCOc1ccc(C[NH+]2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)cc1	ZINC000019014249	569017695	/nfs/dbraw/zinc/01/76/95/569017695.db2.gz	YUAGMWNYBCVIQY-UHFFFAOYSA-N	1	0	415.419	3.535	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2ccccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019015287	569017704	/nfs/dbraw/zinc/01/77/04/569017704.db2.gz	MRYRTUJLBYXBQC-DEOSSOPVSA-N	1	0	412.537	3.833	40	30		HHEBRO
Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)c1	ZINC000061997763	568711349	/nfs/dbraw/zinc/71/13/49/568711349.db2.gz	WXTWEPYEQCZEHU-SDLUQVTBSA-N	1	0	424.585	3.644	40	30		HHEBRO
N#Cc1cc(N)c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1ccccc1Cl	ZINC000225872132	568783709	/nfs/dbraw/zinc/78/37/09/568783709.db2.gz	NPZXTZYYUGWSPP-UHFFFAOYSA-N	1	0	405.933	3.966	40	30		HHEBRO
CCCCCCC[NH2+]Cc1cc(Br)c(OCC(N)=O)c(OCC)c1	ZINC000098046254	568940613	/nfs/dbraw/zinc/94/06/13/568940613.db2.gz	MNUFORXVJNUVPR-UHFFFAOYSA-N	1	0	401.345	3.772	40	30		HHEBRO
C=CCN1CC[N@H+](Cc2cccnc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019015289	569017631	/nfs/dbraw/zinc/01/76/31/569017631.db2.gz	GEWGNJBRJWQQOE-RUZDIDTESA-N	1	0	412.537	3.833	40	30		HHEBRO
C#CCOc1ccc(C[N@@H+]2C[C@@H]3CCC[C@@](O)(c4ccc(C)cn4)[C@@H]3C2)cc1OC	ZINC000019215950	569345273	/nfs/dbraw/zinc/34/52/73/569345273.db2.gz	ZFJGSNFRBQEIEP-BKSPAHHJSA-N	1	0	406.526	3.530	40	30		HHEBRO
CC(=NNc1cc(C)[nH+]c2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O	ZINC000005392938	557650319	/nfs/dbraw/zinc/65/03/19/557650319.db2.gz	HRKIWEVPYGRBLN-MYYYXRDXSA-N	1	0	415.453	3.597	40	30		HHEBRO
Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)CC2)c1	ZINC000061999315	568711257	/nfs/dbraw/zinc/71/12/57/568711257.db2.gz	JMGOFRBCTALPQQ-UHXFHOALSA-N	1	0	424.585	3.642	40	30		HHEBRO
CC(C)[N@@H+]1CC=C2[C@@H](C1)[C@@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	ZINC000017610964	569293989	/nfs/dbraw/zinc/29/39/89/569293989.db2.gz	UUBHLAIHZMVPPW-SJLPKXTDSA-N	1	0	422.330	3.521	40	30		HHEBRO