smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O	ZINC000006193070	557148134	/nfs/dbraw/zinc/14/81/34/557148134.db2.gz	XOJJDBXQGPNGDC-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O	ZINC000006193073	557148179	/nfs/dbraw/zinc/14/81/79/557148179.db2.gz	PUGYSPVKFJEDRT-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
O[C@H]1[C@H](Oc2ccccc2)CCC[C@@H]1[NH2+]C[C@]1(O)CCN(c2cc[nH+]c3ccccc32)C1	ZINC000585289668	557226643	/nfs/dbraw/zinc/22/66/43/557226643.db2.gz	UKZJULZPAXMFRK-DZWGLGNASA-N	2	0	433.552	3.127	40	0		IGABRP
O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1)N1CCC([NH+]2CCCC2)CC1	ZINC000096284375	557837985	/nfs/dbraw/zinc/83/79/85/557837985.db2.gz	HIWUTKCNKODAMJ-UHFFFAOYSA-N	2	0	438.616	3.087	40	0		IGABRP
O[C@@]1(C[NH+]2CCC(F)(F)CC2)CCN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C1	ZINC000585271011	568617817	/nfs/dbraw/zinc/61/78/17/568617817.db2.gz	CWSNACDFKFEHRD-HSZRJFAPSA-N	2	0	437.575	3.219	40	0		IGABRP
O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCC[N@H+](Cc2ccccc2)C1	ZINC000019699941	556859750	/nfs/dbraw/zinc/85/97/50/556859750.db2.gz	PRAUDNOMJHBTPR-DEOSSOPVSA-N	2	0	446.595	3.280	40	0		IGABRP
CNc1nc(C2CC[NH+](C)CC2)nc2c1CCN(C(=O)CC1=CC(C)(C)[NH2+]C(C)(C)C1)C2	ZINC000072372413	556942862	/nfs/dbraw/zinc/94/28/62/556942862.db2.gz	JEPFTZHNBPTXME-UHFFFAOYSA-N	2	0	440.636	3.079	40	0		IGABRP
CC1(C(=O)N2CC[C@@](O)(C[N@@H+]3CCc4ccccc4C3)C2)CC[NH+](Cc2ccccc2)CC1	ZINC000257216899	568672887	/nfs/dbraw/zinc/67/28/87/568672887.db2.gz	CWOZKKHEWYPVKV-MUUNZHRXSA-N	2	0	447.623	3.310	40	0		IGABRP
Cc1nc(C2CC[NH2+]CC2)ncc1-c1nc(N2CC[NH+](C)CC2)ncc1-c1ccc(F)cc1	ZINC000019552669	556796537	/nfs/dbraw/zinc/79/65/37/556796537.db2.gz	BONJFNOEWGVZRZ-UHFFFAOYSA-N	2	0	447.562	3.267	40	0		IGABRP
O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccoc3)CC1)CC[N@@H+](Cc1ccccc1)C2	ZINC000306126075	568764233	/nfs/dbraw/zinc/76/42/33/568764233.db2.gz	DLQSBHZCWOSKQA-UHFFFAOYSA-N	2	0	430.552	3.233	40	0		IGABRP
CN1Cc2nnc(-c3ccc(F)cc3)n2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1	ZINC000306141546	568772208	/nfs/dbraw/zinc/77/22/08/568772208.db2.gz	VZWYQEZESZDXBZ-UHFFFAOYSA-N	2	0	435.503	3.250	40	0		IGABRP
C[N@H+](Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1	ZINC000257270684	556713693	/nfs/dbraw/zinc/71/36/93/556713693.db2.gz	MVFWFWYWPMWSLD-RUZDIDTESA-N	2	0	425.548	3.131	40	0		IGABRP
CNc1nc(C2CC[NH2+]CC2)nc2c1CN(C(=O)[C@H](c1ccccc1)[NH+]1CCCCC1)CC2	ZINC000019710503	556873804	/nfs/dbraw/zinc/87/38/04/556873804.db2.gz	XQMRTFKFMHZGGK-QHCPKHFHSA-N	2	0	448.615	3.097	40	0		IGABRP
CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCCC[NH+](C)C	ZINC000006193274	557148006	/nfs/dbraw/zinc/14/80/06/557148006.db2.gz	JZJDWTOPURWDIE-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
Cc1cccc(C[N@@H+]2CCC[C@@]3(CN(c4ncccn4)CC34C[NH+](CC3CC3)C4)CC2)n1	ZINC000306130399	568766075	/nfs/dbraw/zinc/76/60/75/568766075.db2.gz	JFAGABADKBINNO-VWLOTQADSA-N	2	0	432.616	3.385	40	0		IGABRP
C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@H]([NH3+])c2ccccc2)CC1	ZINC000248165690	569207481	/nfs/dbraw/zinc/20/74/81/569207481.db2.gz	ZPSVQAXTCNRZIN-WTIAFYNJSA-N	2	0	438.547	3.023	40	0		IGABRP
CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2c(C)ccc(C)c2[nH]c1=O	ZINC000006193071	193889601	/nfs/dbraw/zinc/88/96/01/193889601.db2.gz	XWXVZGHBRMTDEW-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(OC)cc2)CC3)C1=O	ZINC000096036471	557163424	/nfs/dbraw/zinc/16/34/24/557163424.db2.gz	GSYOGMNUIKGTHA-HHHXNRCGSA-N	2	0	448.611	3.427	40	0		IGABRP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@H]([N@H+]1C=CCC1)[C@@H]2O	ZINC000118912962	557404584	/nfs/dbraw/zinc/40/45/84/557404584.db2.gz	HONJGNADBNVCIU-LAIIJSNCSA-N	2	0	444.660	3.260	40	0		IGABRP
O[C@]1(C[NH+]2CCC(F)(F)CC2)CCN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C1	ZINC000585271015	568617848	/nfs/dbraw/zinc/61/78/48/568617848.db2.gz	CWSNACDFKFEHRD-QHCPKHFHSA-N	2	0	437.575	3.219	40	0		IGABRP
Cc1ccc(CNC(=O)[C@@H]2C[N@@H+](C)CC3(CC[NH+](Cc4ccc(F)cc4)CC3)O2)cc1	ZINC000306127106	568764650	/nfs/dbraw/zinc/76/46/50/568764650.db2.gz	FOMRUHZIWFLASA-QHCPKHFHSA-N	2	0	425.548	3.116	40	0		IGABRP
Cc1ccsc1C[NH+]1CCC2(CC1)C[N@H+](C)C[C@H](C(=O)NCc1ccc(C)cc1)O2	ZINC000306127871	568764944	/nfs/dbraw/zinc/76/49/44/568764944.db2.gz	GJQPBQFDFQAQFI-OAQYLSRUSA-N	2	0	427.614	3.347	40	0		IGABRP
CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC[NH+](C)C)Cc2cn(Cc3ccncc3)c3cccc1c23	ZINC000049171630	291354194	/nfs/dbraw/zinc/35/41/94/291354194.db2.gz	ICXPOMTUNMDLDB-GOTSBHOMSA-N	2	0	433.600	3.364	40	0	biogenic,in-vitro	IGABRP
CNc1nc(C2CC[NH2+]CC2)nc2c1CN(C(=O)[C@@H](c1ccccc1)[NH+]1CCCCC1)CC2	ZINC000019710504	556873737	/nfs/dbraw/zinc/87/37/37/556873737.db2.gz	XQMRTFKFMHZGGK-HSZRJFAPSA-N	2	0	448.615	3.097	40	0		IGABRP
COc1cc(C[N@H+](C)C[C@H](O)Cn2ccc3ccccc32)ccc1OCCC[NH+](C)C	ZINC000585270813	568617254	/nfs/dbraw/zinc/61/72/54/568617254.db2.gz	BFOPYVMCOUUUFB-QFIPXVFZSA-N	2	0	425.573	3.473	40	0		IGABRP
C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H]([NH3+])c2ccccc2)CC1	ZINC000036734320	556316688	/nfs/dbraw/zinc/31/66/88/556316688.db2.gz	ZPSVQAXTCNRZIN-UEVCKROQSA-N	2	0	438.547	3.023	40	0		IGABRP
CC(C)[NH+]1CCC(C[N@H+](C)CC(=O)N2C[C@@H](c3ccccc3)[C@H](c3csnn3)C2)CC1	ZINC000019447804	556756678	/nfs/dbraw/zinc/75/66/78/556756678.db2.gz	FUPJYQHMGZWXJM-FCHUYYIVSA-N	2	0	441.645	3.300	40	0		IGABRP
CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)[C@H](c1ccccc1)[NH+]1CCCCC1)C2	ZINC000019710694	556874399	/nfs/dbraw/zinc/87/43/99/556874399.db2.gz	MWFGULXDPDKBOU-QHCPKHFHSA-N	2	0	448.615	3.097	40	0		IGABRP
Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)NCC[NH+](C)C)C3)no1	ZINC000049171907	291360249	/nfs/dbraw/zinc/36/02/49/291360249.db2.gz	HWNFUAFYOHAJLP-VXKWHMMOSA-N	2	0	437.588	3.265	40	0	biogenic,in-vitro	IGABRP
C[NH+](C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1	ZINC000015673722	521777823	/nfs/dbraw/zinc/77/78/23/521777823.db2.gz	NDMQNLVHIDUJJG-PMACEKPBSA-N	2	0	426.605	3.475	40	0	biogenic,in-vitro	IGABRP
Cc1ccc(CNC(=O)[C@H]2C[N@@H+](C)CC3(CC[NH+](Cc4cccc(F)c4)CC3)O2)cc1	ZINC000306138878	568770914	/nfs/dbraw/zinc/77/09/14/568770914.db2.gz	SJYFJPKRHWFMJC-HSZRJFAPSA-N	2	0	425.548	3.116	40	0		IGABRP
Cc1ccc(CNC(=O)[C@H]2C[N@@H+](C)CC3(CC[NH+](Cc4ccc(F)cc4)CC3)O2)cc1	ZINC000306127105	568764480	/nfs/dbraw/zinc/76/44/80/568764480.db2.gz	FOMRUHZIWFLASA-HSZRJFAPSA-N	2	0	425.548	3.116	40	0		IGABRP
CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](Cc3ccsc3)C[C@H]2C1=O	ZINC000019526399	556784437	/nfs/dbraw/zinc/78/44/37/556784437.db2.gz	OGXKAQLVFUZXQY-RDPSFJRHSA-N	2	0	440.613	3.057	40	0		IGABRP
COc1ccc(OC[C@@H](O)C[N@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)cc1	ZINC000585273497	557215874	/nfs/dbraw/zinc/21/58/74/557215874.db2.gz	QCJVKACGZZRNJS-QFIPXVFZSA-N	2	0	428.573	3.432	40	0		IGABRP
Cc1ccsc1C[NH+]1CCC2(CC1)C[N@H+](C)C[C@@H](C(=O)NCc1ccc(C)cc1)O2	ZINC000306127870	568764913	/nfs/dbraw/zinc/76/49/13/568764913.db2.gz	GJQPBQFDFQAQFI-NRFANRHFSA-N	2	0	427.614	3.347	40	0		IGABRP
CNC(=[NH2+])c1ccc(NC(=[NH2+])c2ccc(NC(=O)c3ccc(C(=[NH2+])NC)cc3)cc2)cc1	ZINC000008616457	556192688	/nfs/dbraw/zinc/19/26/88/556192688.db2.gz	FKLZABYLJMAIGE-UHFFFAOYSA-N	3	0	427.512	3.466	40	0		IGABRP
O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccncc3)CC1)CC[N@@H+](Cc1ccccc1)C2	ZINC000306125762	568764024	/nfs/dbraw/zinc/76/40/24/568764024.db2.gz	DBRSSWCBFPUZJW-UHFFFAOYSA-N	2	0	441.579	3.035	40	0		IGABRP
C[N@@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C1	ZINC000306138190	568770488	/nfs/dbraw/zinc/77/04/88/568770488.db2.gz	RSBVXIWWDLDLQV-HXUWFJFHSA-N	2	0	434.005	3.383	40	0		IGABRP
CCOc1ccccc1OC[C@H](O)C[N@H+](C)Cc1ccc(OCCC[NH+](C)C)c(OC)c1	ZINC000585274370	568618562	/nfs/dbraw/zinc/61/85/62/568618562.db2.gz	VPZSOGMEXJLLFW-OAQYLSRUSA-N	2	0	446.588	3.296	40	0		IGABRP
O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3cccnc3)CC1)CC[N@@H+](Cc1ccccc1)C2	ZINC000306128586	568765203	/nfs/dbraw/zinc/76/52/03/568765203.db2.gz	HFOWDIPQDWKTLF-UHFFFAOYSA-N	2	0	441.579	3.035	40	0		IGABRP
C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@@H]([NH3+])c2ccccc2)CC1	ZINC000019587577	569227253	/nfs/dbraw/zinc/22/72/53/569227253.db2.gz	ZPSVQAXTCNRZIN-PTUXOGIPSA-N	2	0	438.547	3.023	40	0		IGABRP
O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](Cc2ccccc2)CC1	ZINC000019699304	569230398	/nfs/dbraw/zinc/23/03/98/569230398.db2.gz	IGQGJKWPUMNBRM-UHFFFAOYSA-N	2	0	446.595	3.280	40	0		IGABRP
C[N@@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C1	ZINC000306138189	568770504	/nfs/dbraw/zinc/77/05/04/568770504.db2.gz	RSBVXIWWDLDLQV-FQEVSTJZSA-N	2	0	434.005	3.383	40	0		IGABRP
CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CN(C(=O)c1ccc(C[NH+]3CCCCC3)cc1)CC2	ZINC000019710290	556872532	/nfs/dbraw/zinc/87/25/32/556872532.db2.gz	MWYBKNFQYZAABF-NRFANRHFSA-N	2	0	448.615	3.170	40	0		IGABRP
Cc1ccc(OC[C@]2(O)COCC[N@H+](Cc3ccc(OCC[NH+]4CCCC4)cc3)C2)cc1	ZINC000585271393	557214702	/nfs/dbraw/zinc/21/47/02/557214702.db2.gz	HQQXUZCPCMGNGD-AREMUKBSSA-N	2	0	440.584	3.112	40	0		IGABRP
O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccco3)CC1)CC[N@@H+](Cc1ccccc1)C2	ZINC000306139455	568771342	/nfs/dbraw/zinc/77/13/42/568771342.db2.gz	SXRUVBOWORUVTO-UHFFFAOYSA-N	2	0	430.552	3.233	40	0		IGABRP
CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC[NH+](C)C)Cc2cn(Cc3ccccn3)c3cccc1c23	ZINC000049171671	291354191	/nfs/dbraw/zinc/35/41/91/291354191.db2.gz	LFLAJRQBMUIXBC-GOTSBHOMSA-N	2	0	433.600	3.364	40	0	biogenic,in-vitro	IGABRP
CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](C[C@H]3CC=CCC3)C[C@H]2C1=O	ZINC000019526392	556784455	/nfs/dbraw/zinc/78/44/55/556784455.db2.gz	CAHPDTPHOVNFCL-YBXDKENTSA-N	2	0	438.616	3.152	40	0		IGABRP
COc1cccc(C[N@@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)c1OC	ZINC000072394963	556966398	/nfs/dbraw/zinc/96/63/98/556966398.db2.gz	HCIFCDIAXQTEAD-GOTSBHOMSA-N	2	0	439.600	3.493	40	0		IGABRP
CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCC[NH+](C)C	ZINC000006193418	557148354	/nfs/dbraw/zinc/14/83/54/557148354.db2.gz	YNVZWXKVVCGPQR-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
O[C@H]1[C@H](Oc2ccccc2)CCC[C@@H]1[NH2+]C[C@@]1(O)CCN(c2cc[nH+]c3ccccc32)C1	ZINC000585289665	557226618	/nfs/dbraw/zinc/22/66/18/557226618.db2.gz	UKZJULZPAXMFRK-CDCCBSOTSA-N	2	0	433.552	3.127	40	0		IGABRP
CC1(C(=O)N2CC[C@](O)(C[N@@H+]3CCc4ccccc4C3)C2)CC[NH+](Cc2ccccc2)CC1	ZINC000257216900	568672952	/nfs/dbraw/zinc/67/29/52/568672952.db2.gz	CWOZKKHEWYPVKV-NDEPHWFRSA-N	2	0	447.623	3.310	40	0		IGABRP
Cc1ccc(C[NH+]2CCC3(CC2)C[N@@H+](C)C[C@@H](C(=O)N(C)Cc2ccccc2)O3)s1	ZINC000306129066	568765502	/nfs/dbraw/zinc/76/55/02/568765502.db2.gz	HTKUCVKUGHCZNX-QFIPXVFZSA-N	2	0	427.614	3.380	40	0		IGABRP
CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](C[C@@H]3CC=CCC3)C[C@H]2C1=O	ZINC000019526393	556784616	/nfs/dbraw/zinc/78/46/16/556784616.db2.gz	CAHPDTPHOVNFCL-QTISVLPJSA-N	2	0	438.616	3.152	40	0		IGABRP
COc1cccc(OC[C@H](O)C[N@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c1	ZINC000585274635	568618407	/nfs/dbraw/zinc/61/84/07/568618407.db2.gz	YYFTVBQXTKPCED-JOCHJYFZSA-N	2	0	428.573	3.432	40	0		IGABRP
COc1cccc(C[N@@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)c1OC	ZINC000248098771	569206976	/nfs/dbraw/zinc/20/69/76/569206976.db2.gz	HCIFCDIAXQTEAD-DHIUTWEWSA-N	2	0	439.600	3.493	40	0		IGABRP
CC[NH+](CC)CCCNC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O	ZINC000006193072	557148028	/nfs/dbraw/zinc/14/80/28/557148028.db2.gz	CXULMYYJSJUGHQ-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@@H]([N@H+]1C=CCC1)[C@@H]2O	ZINC000118912963	557404994	/nfs/dbraw/zinc/40/49/94/557404994.db2.gz	HONJGNADBNVCIU-KJGDDJSISA-N	2	0	444.660	3.260	40	0		IGABRP
O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccccn3)CC1)CC[N@@H+](Cc1ccccc1)C2	ZINC000306137690	568770139	/nfs/dbraw/zinc/77/01/39/568770139.db2.gz	RDDUXRYQWLAUGI-UHFFFAOYSA-N	2	0	441.579	3.035	40	0		IGABRP
O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1	ZINC000008636246	291361632	/nfs/dbraw/zinc/36/16/32/291361632.db2.gz	FYNRVXULPGGACF-WRALFONMSA-N	2	0	433.600	3.341	40	0	biogenic,in-vitro	IGABRP
C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CC[NH2+]C[C@H](COCc3ccccc3)C2)CC1	ZINC000257332353	568725580	/nfs/dbraw/zinc/72/55/80/568725580.db2.gz	XWXZNDLCPHRBNQ-VWLOTQADSA-N	2	0	435.612	3.206	40	0		IGABRP
CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)CC2(CC[NH+](Cc3ccc(F)cc3)CC2)O1	ZINC000306143671	568773412	/nfs/dbraw/zinc/77/34/12/568773412.db2.gz	YIMZZRNANAEWEB-QHCPKHFHSA-N	2	0	425.548	3.150	40	0		IGABRP
C[NH+](C)CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC[NH+](C)C)[C@H]1c1ccccc1	ZINC000247999149	569206823	/nfs/dbraw/zinc/20/68/23/569206823.db2.gz	NHLVYTIDSRWCEA-ZWGSZDQZSA-N	2	0	438.568	3.010	40	0		IGABRP
Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000012602414	525578557	/nfs/dbraw/zinc/57/85/57/525578557.db2.gz	AGQMLUMCJDMVNW-OEMFJLHTSA-N	2	0	439.625	3.042	40	0	biogenic,in-vitro	IGABRP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@@H]([N@H+]1C=CCC1)[C@H]2O	ZINC000118912965	557404979	/nfs/dbraw/zinc/40/49/79/557404979.db2.gz	HONJGNADBNVCIU-MWSXYHNUSA-N	2	0	444.660	3.260	40	0		IGABRP
COc1cccc(OC[C@@H](O)C[N@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c1	ZINC000585274638	568618346	/nfs/dbraw/zinc/61/83/46/568618346.db2.gz	YYFTVBQXTKPCED-QFIPXVFZSA-N	2	0	428.573	3.432	40	0		IGABRP
Cc1ccc(CNC(=O)[C@@H]2C[N@@H+](C)CC3(CC[NH+](Cc4cccc(F)c4)CC3)O2)cc1	ZINC000306138879	568770957	/nfs/dbraw/zinc/77/09/57/568770957.db2.gz	SJYFJPKRHWFMJC-QHCPKHFHSA-N	2	0	425.548	3.116	40	0		IGABRP
COc1ccc(OC[C@H](O)C[N@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)cc1	ZINC000585273494	557215894	/nfs/dbraw/zinc/21/58/94/557215894.db2.gz	QCJVKACGZZRNJS-JOCHJYFZSA-N	2	0	428.573	3.432	40	0		IGABRP
Cc1cc(C)c(C)c(OC[C@]2(O)COCC[N@@H+](Cc3cccc(OCC[NH+](C)C)c3)C2)c1	ZINC000585284303	557223866	/nfs/dbraw/zinc/22/38/66/557223866.db2.gz	WRVCIQOYPYJBNK-AREMUKBSSA-N	2	0	442.600	3.195	40	0		IGABRP
C[NH+](C)CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC[NH+](C)C)[C@H]1c1ccccc1	ZINC000104030172	557319556	/nfs/dbraw/zinc/31/95/56/557319556.db2.gz	NHLVYTIDSRWCEA-WAPCQROESA-N	2	0	438.568	3.010	40	0		IGABRP
Cc1nccn1[C@@H]1CCCC[C@@H](N(C)C(=O)COc2ccc(C[NH+]3CCCC3)cc2)[C@H]1O	ZINC000257214916	568671916	/nfs/dbraw/zinc/67/19/16/568671916.db2.gz	CNYUPPYGGYOAME-VDKIKQQVSA-N	2	0	440.588	3.169	40	0		IGABRP
Cc1ccc(C[NH+]2CCC(N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)CC2)cc1C	ZINC000019701370	569231390	/nfs/dbraw/zinc/23/13/90/569231390.db2.gz	NSEXWBQWDHNVEN-UHFFFAOYSA-N	2	0	426.605	3.310	40	0		IGABRP
CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3C[NH+](C)C)c4=O)C2)CC1	ZINC000004260404	291352309	/nfs/dbraw/zinc/35/23/09/291352309.db2.gz	QVHOHUDBAQYGMR-RBBKRZOGSA-N	2	0	448.611	3.007	40	0	biogenic,in-vitro	IGABRP
C[N@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1	ZINC000257270685	556713803	/nfs/dbraw/zinc/71/38/03/556713803.db2.gz	MVFWFWYWPMWSLD-VWLOTQADSA-N	2	0	425.548	3.131	40	0		IGABRP
C[NH+]1CCC(NC(=O)[C@@H]2C[N@H+](Cc3ccccc3)C[C@]23CCc2ccccc2C3=O)CC1	ZINC000019588184	556824049	/nfs/dbraw/zinc/82/40/49/556824049.db2.gz	RFBQRPCPNJLUOH-RPLLCQBOSA-N	2	0	431.580	3.144	40	0		IGABRP
CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CC[NH+](Cc2ccc(OC)cc2)CC3)C1=O	ZINC000096036470	557163533	/nfs/dbraw/zinc/16/35/33/557163533.db2.gz	GSYOGMNUIKGTHA-MHZLTWQESA-N	2	0	448.611	3.427	40	0		IGABRP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1C[C@H]([N@H+]1C=CCC1)[C@H]2O	ZINC000118912964	557404911	/nfs/dbraw/zinc/40/49/11/557404911.db2.gz	HONJGNADBNVCIU-GHVCPIJJSA-N	2	0	444.660	3.260	40	0		IGABRP
Cc1ccc(C[NH+]2CCC3(CC2)C[N@@H+](C)C[C@H](C(=O)N(C)Cc2ccccc2)O3)s1	ZINC000306129065	568765439	/nfs/dbraw/zinc/76/54/39/568765439.db2.gz	HTKUCVKUGHCZNX-JOCHJYFZSA-N	2	0	427.614	3.380	40	0		IGABRP
CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)[C@@H](c1ccccc1)[NH+]1CCCCC1)C2	ZINC000019710695	556874296	/nfs/dbraw/zinc/87/42/96/556874296.db2.gz	MWFGULXDPDKBOU-HSZRJFAPSA-N	2	0	448.615	3.097	40	0		IGABRP
C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CC[NH2+]C[C@@H](COCc3ccccc3)C2)CC1	ZINC000257332352	568725519	/nfs/dbraw/zinc/72/55/19/568725519.db2.gz	XWXZNDLCPHRBNQ-RUZDIDTESA-N	2	0	435.612	3.206	40	0		IGABRP
CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)CC2(CC[NH+](Cc3cccc(F)c3)CC2)O1	ZINC000306131291	568766768	/nfs/dbraw/zinc/76/67/68/568766768.db2.gz	KAJKLXPCRUCPFF-QHCPKHFHSA-N	2	0	425.548	3.150	40	0		IGABRP
COc1cc(C[N@H+](C)C[C@@H](O)Cn2ccc3ccccc32)ccc1OCCC[NH+](C)C	ZINC000585270811	568617140	/nfs/dbraw/zinc/61/71/40/568617140.db2.gz	BFOPYVMCOUUUFB-JOCHJYFZSA-N	2	0	425.573	3.473	40	0		IGABRP
CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)CC2(CC[NH+](Cc3ccc(F)cc3)CC2)O1	ZINC000306143670	568773370	/nfs/dbraw/zinc/77/33/70/568773370.db2.gz	YIMZZRNANAEWEB-HSZRJFAPSA-N	2	0	425.548	3.150	40	0		IGABRP
C[N@@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@@H]([NH3+])c2ccccc2)CC1	ZINC000248165685	569207522	/nfs/dbraw/zinc/20/75/22/569207522.db2.gz	ZPSVQAXTCNRZIN-OIBXWCBGSA-N	2	0	438.547	3.023	40	0		IGABRP
CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCC[NH+](C)C	ZINC000006193258	193890047	/nfs/dbraw/zinc/89/00/47/193890047.db2.gz	ANWJIWFZIHPETD-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCC[N@H+](Cc2ccccc2)C1	ZINC000019699940	556859736	/nfs/dbraw/zinc/85/97/36/556859736.db2.gz	PRAUDNOMJHBTPR-XMMPIXPASA-N	2	0	446.595	3.280	40	0		IGABRP
COc1cccc(C[N@@H+]2CCC[C@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)c1OC	ZINC000072394962	556966447	/nfs/dbraw/zinc/96/64/47/556966447.db2.gz	HCIFCDIAXQTEAD-XZOQPEGZSA-N	2	0	439.600	3.493	40	0		IGABRP
CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCCC[NH+](C)C	ZINC000006193322	557148474	/nfs/dbraw/zinc/14/84/74/557148474.db2.gz	KRYBDQHAPLDORV-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
Cc1cccc(C[N@@H+]2CCC[C@]3(CN(c4ncccn4)CC34C[NH+](CC3CC3)C4)CC2)n1	ZINC000306130398	568766086	/nfs/dbraw/zinc/76/60/86/568766086.db2.gz	JFAGABADKBINNO-RUZDIDTESA-N	2	0	432.616	3.385	40	0		IGABRP
CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCCC[NH+](C)C	ZINC000006193292	193889875	/nfs/dbraw/zinc/88/98/75/193889875.db2.gz	JYPFGZXAMLYOPK-UHFFFAOYSA-N	2	0	445.677	3.115	40	0		IGABRP
Cc1ccc(OC[C@@]2(O)COCC[N@H+](Cc3ccc(OCC[NH+]4CCCC4)cc3)C2)cc1	ZINC000585271398	557214650	/nfs/dbraw/zinc/21/46/50/557214650.db2.gz	HQQXUZCPCMGNGD-SANMLTNESA-N	2	0	440.584	3.112	40	0		IGABRP
CCOc1ccccc1OC[C@@H](O)C[N@H+](C)Cc1ccc(OCCC[NH+](C)C)c(OC)c1	ZINC000585274361	568618711	/nfs/dbraw/zinc/61/87/11/568618711.db2.gz	VPZSOGMEXJLLFW-NRFANRHFSA-N	2	0	446.588	3.296	40	0		IGABRP
CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CN(C(=O)c1ccc(C[NH+]3CCCCC3)cc1)CC2	ZINC000019710289	556872493	/nfs/dbraw/zinc/87/24/93/556872493.db2.gz	MWYBKNFQYZAABF-OAQYLSRUSA-N	2	0	448.615	3.170	40	0		IGABRP
Cc1cc(C)c(C)c(OC[C@@]2(O)COCC[N@@H+](Cc3cccc(OCC[NH+](C)C)c3)C2)c1	ZINC000585284309	557224102	/nfs/dbraw/zinc/22/41/02/557224102.db2.gz	WRVCIQOYPYJBNK-SANMLTNESA-N	2	0	442.600	3.195	40	0		IGABRP
Cn1cc(C[NH+]2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC[NH+]2CCCC2)cn1	ZINC000306135067	568769001	/nfs/dbraw/zinc/76/90/01/568769001.db2.gz	OGQBTGMTLAAPIU-UHFFFAOYSA-N	2	0	432.572	3.263	40	0		IGABRP
COc1cccc(C[N@@H+]2CCC[C@@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)c1OC	ZINC000248098774	569206984	/nfs/dbraw/zinc/20/69/84/569206984.db2.gz	HCIFCDIAXQTEAD-PKTZIBPZSA-N	2	0	439.600	3.493	40	0		IGABRP
NC(=[NH2+])Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(CC(N)=[NH2+])cc3)cc2)cc1	ZINC000001685586	555709595	/nfs/dbraw/zinc/70/95/95/555709595.db2.gz	APLDXVHTOUGARW-UHFFFAOYSA-N	2	0	428.496	3.148	40	0		IGABRP
C[NH+]1CCN(c2cc(C3CC[NH+](Cc4ccccc4F)CC3)nc(-c3cnccn3)n2)CC1	ZINC000072352939	556925441	/nfs/dbraw/zinc/92/54/41/556925441.db2.gz	VWRZNJLCZBKPED-UHFFFAOYSA-N	2	0	447.562	3.204	40	0		IGABRP
CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)CC2(CC[NH+](Cc3cccc(F)c3)CC2)O1	ZINC000306131290	568766784	/nfs/dbraw/zinc/76/67/84/568766784.db2.gz	KAJKLXPCRUCPFF-HSZRJFAPSA-N	2	0	425.548	3.150	40	0		IGABRP