smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O	ZINC000036613158	520782630	/nfs/dbraw/zinc/78/26/30/520782630.db2.gz	KBKUTXNDFUPYCE-FQEVSTJZSA-N	1	0	428.460	3.070	40	30		IGEBRO
C=CCN(Cc1ccc(C(=O)NCC[NH+](C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000224482686	556629844	/nfs/dbraw/zinc/62/98/44/556629844.db2.gz	RPLSROQOAJBGKW-UHFFFAOYSA-N	1	0	435.977	3.008	40	30		IGEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000100201828	557294423	/nfs/dbraw/zinc/29/44/23/557294423.db2.gz	GJGMEQXVOWSZFX-NAZDKBRTSA-N	1	0	447.922	3.352	40	30		IGEBRO
C=CCN1CCN(C(=O)[C@@H](C)[NH+]2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000257302869	568922106	/nfs/dbraw/zinc/92/21/06/568922106.db2.gz	SESYVLMXNLCXRV-YKSBVNFPSA-N	1	0	432.568	3.001	40	30		IGEBRO
CC(=O)N1CC[NH+]([C@@H]2CC[C@@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@@H]3C2)CC1	ZINC000306135200	569286641	/nfs/dbraw/zinc/28/66/41/569286641.db2.gz	OKQRVGTUIPLKAY-MZKUHISZSA-N	1	0	429.568	3.187	40	30		IGEBRO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCC[N@@H+]12	ZINC000012363555	518877687	/nfs/dbraw/zinc/87/76/87/518877687.db2.gz	JNHADTJUPUDAGI-BILGYAHESA-N	1	0	427.504	3.088	40	30		IGEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@@H](CC(=O)Nc3ccccc3C(F)(F)F)C(=O)N2)cc1	ZINC000022607467	525965523	/nfs/dbraw/zinc/96/55/23/525965523.db2.gz	BSBCNNNMCBGVEY-HNNXBMFYSA-N	1	0	432.406	3.273	40	30		IGEBRO
NC(=[NH2+])N/N=C(\CC[NH+]1CCCC1)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000016958097	556650920	/nfs/dbraw/zinc/65/09/20/556650920.db2.gz	XGQSYUAFOQZKLH-CLCAUBNZSA-N	1	0	447.539	3.346	40	30		IGEBRO
COc1cccc(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	ZINC000061991217	557829696	/nfs/dbraw/zinc/82/96/96/557829696.db2.gz	SGDNDBSJHXDOKR-WCQONYCWSA-N	1	0	440.584	3.344	40	30		IGEBRO
C=CCN1CCN(C(=O)[C@@H](C)[NH+]2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000257302867	568922093	/nfs/dbraw/zinc/92/20/93/568922093.db2.gz	SESYVLMXNLCXRV-HYBUGGRVSA-N	1	0	432.568	3.001	40	30		IGEBRO
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCC[NH+](CC)CC)o2)cc1	ZINC000036627643	569124959	/nfs/dbraw/zinc/12/49/59/569124959.db2.gz	RWRQPNLOOSXSCE-UHFFFAOYSA-N	1	0	433.578	3.388	40	30		IGEBRO
Cc1ccc(NC(=[NH2+])NC2=N[C@H](CC(=O)Nc3ccccc3C(F)(F)F)C(=O)N2)cc1	ZINC000022607469	525968898	/nfs/dbraw/zinc/96/88/98/525968898.db2.gz	BSBCNNNMCBGVEY-OAHLLOKOSA-N	1	0	432.406	3.273	40	30		IGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(C)cc2)OCO3)C1	ZINC000009334283	555557345	/nfs/dbraw/zinc/55/73/45/555557345.db2.gz	RXSQHEKHLDMIDP-MDZDMXLPSA-N	1	0	438.500	3.304	40	30		IGEBRO
O=C1O[C@@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000004722212	527100684	/nfs/dbraw/zinc/10/06/84/527100684.db2.gz	CFHDOHIVNHALCZ-HSGPEQJXSA-N	1	0	448.412	3.045	40	30		IGEBRO
COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@H]([NH3+])CS)cc1-c1ccccc1	ZINC000090186114	569173912	/nfs/dbraw/zinc/17/39/12/569173912.db2.gz	GKFPROVOIQKYTO-JXFKEZNVSA-N	1	0	447.626	3.047	40	30		IGEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCC[N@@H+]12	ZINC000012363557	518878774	/nfs/dbraw/zinc/87/87/74/518878774.db2.gz	JNHADTJUPUDAGI-PIXQIBFHSA-N	1	0	427.504	3.088	40	30		IGEBRO
Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc1C	ZINC000020477868	524912187	/nfs/dbraw/zinc/91/21/87/524912187.db2.gz	FAOUEIVZTJPIHN-UHFFFAOYSA-N	1	0	447.528	3.125	40	30		IGEBRO
C=CCN(Cc1ccc(C(=O)NC2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224480249	556629897	/nfs/dbraw/zinc/62/98/97/556629897.db2.gz	GETYWPHTPWIECN-UHFFFAOYSA-N	1	0	441.597	3.196	40	30		IGEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000100162630	568842408	/nfs/dbraw/zinc/84/24/08/568842408.db2.gz	CKBGXXAFTSIZQL-OJHRKZRYSA-N	1	0	435.911	3.256	40	30		IGEBRO
COC(=O)[C@@H](CCSC)NC(=O)c1ccc(NC[C@H]([NH3+])CS)cc1-c1ccccc1	ZINC000146983990	568885405	/nfs/dbraw/zinc/88/54/05/568885405.db2.gz	GKFPROVOIQKYTO-OXJNMPFZSA-N	1	0	447.626	3.047	40	30		IGEBRO
C#CCOc1ccccc1C[NH+]1CCC(O)(Cn2nc(-c3cccs3)ccc2=O)CC1	ZINC000012186619	518333396	/nfs/dbraw/zinc/33/33/96/518333396.db2.gz	USELTPCIKGFJQQ-UHFFFAOYSA-N	1	0	435.549	3.011	40	30		IGEBRO
CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)ccc1O	ZINC000036613157	520773989	/nfs/dbraw/zinc/77/39/89/520773989.db2.gz	KBKUTXNDFUPYCE-HXUWFJFHSA-N	1	0	428.460	3.070	40	30		IGEBRO
C=CCN(Cc1ccc(C(=O)N2CCN(CC)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224479490	556628983	/nfs/dbraw/zinc/62/89/83/556628983.db2.gz	QXXLJKQQYBZEEI-UHFFFAOYSA-N	1	0	441.597	3.150	40	30		IGEBRO
C[N+](C)(CCCNC(=O)c1ccc(/C=N/[O-])[n+](Cc2ccccc2)c1)Cc1ccccc1	ZINC000001838788	556757956	/nfs/dbraw/zinc/75/79/56/556757956.db2.gz	LPUDKTVHQLCPJS-UHFFFAOYSA-P	1	0	432.568	3.227	40	30		IGEBRO
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCN(CCOC)CC1)C2	ZINC000049171881	519282160	/nfs/dbraw/zinc/28/21/60/519282160.db2.gz	UVDIBTKJUCOEFZ-GOTSBHOMSA-N	1	0	438.616	3.219	40	30	biogenic,in-vitro	IGEBRO
C=C(C)CN(CC)C(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@H+](Cc2ccccc2)CC1	ZINC000019526137	568854513	/nfs/dbraw/zinc/85/45/13/568854513.db2.gz	YKFUDBDSCGERGK-UHFFFAOYSA-N	1	0	430.552	3.493	40	30		IGEBRO
COc1ccc(NC(=O)Cn2c[n+](CC(=O)Nc3ccc(OC)cc3)c3ccccc32)cc1	ZINC000006136682	557146084	/nfs/dbraw/zinc/14/60/84/557146084.db2.gz	XFLRHGYXFZZAQX-UHFFFAOYSA-O	1	0	445.499	3.223	40	30		IGEBRO
C=CCN1CCN(C(=O)[C@H](C)[NH+]2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000257302866	568922142	/nfs/dbraw/zinc/92/21/42/568922142.db2.gz	SESYVLMXNLCXRV-GBXCKJPGSA-N	1	0	432.568	3.001	40	30		IGEBRO
C=CCN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1)S(C)(=O)=O	ZINC000224772989	556650368	/nfs/dbraw/zinc/65/03/68/556650368.db2.gz	RFZLINYDOYMLMW-UHFFFAOYSA-N	1	0	427.570	3.164	40	30		IGEBRO
[NH3+]C[C@@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100237336	557384732	/nfs/dbraw/zinc/38/47/32/557384732.db2.gz	BVTUUDLPKOHAOV-RXMQYKEDSA-N	1	0	437.196	3.452	40	30		IGEBRO
C=CCc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)c1O	ZINC000019291277	568853601	/nfs/dbraw/zinc/85/36/01/568853601.db2.gz	UYQSQVAKOUSRIS-XMMPIXPASA-N	1	0	436.531	3.397	40	30		IGEBRO
COC(=O)[C@@H](CCSC)NC(=O)c1ccc(NC[C@@H]([NH3+])CS)cc1-c1ccccc1	ZINC000146984203	568885293	/nfs/dbraw/zinc/88/52/93/568885293.db2.gz	GKFPROVOIQKYTO-OXQOHEQNSA-N	1	0	447.626	3.047	40	30		IGEBRO
C[NH+]1CCN(c2ccc([N+](=O)[O-])c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2)CC1	ZINC000409036709	556928752	/nfs/dbraw/zinc/92/87/52/556928752.db2.gz	LQGMGVOVJNHDHW-AQHIEDMUSA-N	1	0	431.312	3.061	40	30		IGEBRO
COc1cccc(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	ZINC000061991221	557829801	/nfs/dbraw/zinc/82/98/01/557829801.db2.gz	SGDNDBSJHXDOKR-SDLUQVTBSA-N	1	0	440.584	3.344	40	30		IGEBRO
Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)c(C)c1	ZINC000020477910	524912440	/nfs/dbraw/zinc/91/24/40/524912440.db2.gz	NGQWSTQHSMJENJ-UHFFFAOYSA-N	1	0	447.528	3.125	40	30		IGEBRO
C=CCN(c1ccc(C(=O)NCCC[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224376228	556621924	/nfs/dbraw/zinc/62/19/24/556621924.db2.gz	KLNNIRHJZLFJIY-UHFFFAOYSA-N	1	0	427.570	3.284	40	30		IGEBRO
COc1cccc(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	ZINC000061991218	557829781	/nfs/dbraw/zinc/82/97/81/557829781.db2.gz	SGDNDBSJHXDOKR-WJXVZKHPSA-N	1	0	440.584	3.344	40	30		IGEBRO
C#CCN(CC(C)C)C(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@@H+](Cc2ccccc2)CC1	ZINC000019447053	568853985	/nfs/dbraw/zinc/85/39/85/568853985.db2.gz	WTKRFIBWADDOJN-UHFFFAOYSA-N	1	0	442.563	3.186	40	30		IGEBRO
O=C1O[C@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000004722211	527102402	/nfs/dbraw/zinc/10/24/02/527102402.db2.gz	CFHDOHIVNHALCZ-OBLBUWMUSA-N	1	0	448.412	3.045	40	30		IGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(F)cc2)OCO3)C1	ZINC000008964494	556852018	/nfs/dbraw/zinc/85/20/18/556852018.db2.gz	SULZKVHSVVGWNR-RMKNXTFCSA-N	1	0	442.463	3.135	40	30		IGEBRO
C=CC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043119705	518784248	/nfs/dbraw/zinc/78/42/48/518784248.db2.gz	FZMWGFNRTRITGY-NRFANRHFSA-N	1	0	429.427	3.041	40	30		IGEBRO
NC(=[NH2+])NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1	ZINC000016997606	557077054	/nfs/dbraw/zinc/07/70/54/557077054.db2.gz	IKWSULXYCUQIIT-OAQYLSRUSA-N	1	0	433.512	3.127	40	30		IGEBRO
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH+](Cc3cnc(N(C)C)nc3)CC2)n1	ZINC000585294915	568633120	/nfs/dbraw/zinc/63/31/20/568633120.db2.gz	LKTCWMXZBCTGAH-UHFFFAOYSA-N	1	0	429.532	3.031	40	30		IGEBRO
N#Cc1ccc(C[N@H+]2CC[C@@]3(C2)CCc2nnc(C(=O)NC4CCCCC4)n2CC3)cc1	ZINC000306135552	569286558	/nfs/dbraw/zinc/28/65/58/569286558.db2.gz	OUQINYYZZDVWQK-VWLOTQADSA-N	1	0	432.572	3.441	40	30		IGEBRO
Cc1nc2n(c(=O)c1CC[NH+]1CCC(/C(=N\O)c3ccc(F)cc3F)CC1)CCCC2	ZINC000100071556	557227198	/nfs/dbraw/zinc/22/71/98/557227198.db2.gz	BRCINVRBDDVLDW-HPNDGRJYSA-N	1	0	430.499	3.299	40	30	in-vitro	IGEBRO
[NH3+]C[C@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100237338	557384686	/nfs/dbraw/zinc/38/46/86/557384686.db2.gz	BVTUUDLPKOHAOV-YFKPBYRVSA-N	1	0	437.196	3.452	40	30		IGEBRO
COc1cccc(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	ZINC000061991220	557829797	/nfs/dbraw/zinc/82/97/97/557829797.db2.gz	SGDNDBSJHXDOKR-FAXZPQNASA-N	1	0	440.584	3.344	40	30		IGEBRO
N#Cc1ccc(C[N@H+]2CC[C@]3(C2)CCc2nnc(C(=O)NC4CCCCC4)n2CC3)cc1	ZINC000306135551	569286744	/nfs/dbraw/zinc/28/67/44/569286744.db2.gz	OUQINYYZZDVWQK-RUZDIDTESA-N	1	0	432.572	3.441	40	30		IGEBRO
C[NH+](C)CCCNc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1	ZINC000328973621	569582806	/nfs/dbraw/zinc/58/28/06/569582806.db2.gz	FBGVQMYVSDPJNW-UHFFFAOYSA-N	1	0	426.340	3.854	40	30		IGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(F)c2)OCO3)C1	ZINC000008964478	556851917	/nfs/dbraw/zinc/85/19/17/556851917.db2.gz	WOVDDYSZXORFOD-BQYQJAHWSA-N	1	0	442.463	3.135	40	30		IGEBRO
C=CCN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)S(C)(=O)=O	ZINC000044871662	518807188	/nfs/dbraw/zinc/80/71/88/518807188.db2.gz	AWKUIBSDPUURTC-UHFFFAOYSA-N	1	0	427.570	3.164	40	30		IGEBRO
C[NH+](C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329045999	569322213	/nfs/dbraw/zinc/32/22/13/569322213.db2.gz	TYUPDCNLLSYAML-UHFFFAOYSA-N	1	0	442.445	3.475	40	30		IGEBRO
COc1ccc(/C(C)=N/OCc2nc3c4c(C)c(C)n(CC[NH+](C)C)c4ncn3n2)cc1	ZINC000059721114	523365535	/nfs/dbraw/zinc/36/55/35/523365535.db2.gz	RMYRIYWSHIYGPH-JVWAILMASA-N	1	0	435.532	3.207	40	30		IGEBRO
NC(=[NH2+])N/N=C(/CC[NH+]1CCCC1)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005824346	556067022	/nfs/dbraw/zinc/06/70/22/556067022.db2.gz	XGQSYUAFOQZKLH-VFGJUVTHSA-N	1	0	447.539	3.346	40	30		IGEBRO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000014944805	557126820	/nfs/dbraw/zinc/12/68/20/557126820.db2.gz	GJGMEQXVOWSZFX-YCFYUYSTSA-N	1	0	447.922	3.352	40	30		IGEBRO
CC(=O)N1CC[NH+]([C@@H]2CC[C@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@H]3C2)CC1	ZINC000306135201	569286655	/nfs/dbraw/zinc/28/66/55/569286655.db2.gz	OKQRVGTUIPLKAY-RMTZWNOUSA-N	1	0	429.568	3.187	40	30		IGEBRO
C#CCOc1ccc(C[NH+]2CCC(c3cc(=O)[nH]c(N4CCCC4)n3)CC2)cc1OCC	ZINC000057760560	518324550	/nfs/dbraw/zinc/32/45/50/518324550.db2.gz	GSSSCCYOGLTEHO-UHFFFAOYSA-N	1	0	436.556	3.160	40	30		IGEBRO
C=CCc1cccc(C[NH+]2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c1O	ZINC000019291276	568853722	/nfs/dbraw/zinc/85/37/22/568853722.db2.gz	UYQSQVAKOUSRIS-DEOSSOPVSA-N	1	0	436.531	3.397	40	30		IGEBRO
C[NH+](C)CCNc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329017893	569321853	/nfs/dbraw/zinc/32/18/53/569321853.db2.gz	NNPJLYRAIHRMJS-UHFFFAOYSA-N	1	0	442.445	3.475	40	30		IGEBRO
C=CCn1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(Cn2nc(C)ccc2=O)C3)c2ccc(F)cc21	ZINC000072394819	519280227	/nfs/dbraw/zinc/28/02/27/519280227.db2.gz	KGROOVCAWUGKPI-KEVCNVLYSA-N	1	0	436.531	3.390	40	30		IGEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000012363554	518878839	/nfs/dbraw/zinc/87/88/39/518878839.db2.gz	GJGMEQXVOWSZFX-QTDDQOEGSA-N	1	0	447.922	3.352	40	30		IGEBRO
C=CCN1c2ccccc2[C@@]2([NH2+][C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000015276064	568754271	/nfs/dbraw/zinc/75/42/71/568754271.db2.gz	AAPFVZOGMOQGDV-XUTUTRJZSA-N	1	0	443.547	3.234	40	30		IGEBRO
C=CCN(Cc1ccc(C(=O)NCCC[NH+]2CCCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224473716	556628306	/nfs/dbraw/zinc/62/83/06/556628306.db2.gz	WELMZLGUOQHMTH-UHFFFAOYSA-N	1	0	441.597	3.279	40	30		IGEBRO
C#CCOc1cccc(C[N@H+]2C[C@@H](c3ccc(OC)cc3)[C@H](c3cc(=O)[nH]c(C)n3)C2)c1	ZINC000019285510	568853543	/nfs/dbraw/zinc/85/35/43/568853543.db2.gz	RVQSAIAUIAHWDC-BJKOFHAPSA-N	1	0	429.520	3.482	40	30		IGEBRO
C=CCN(c1ccc(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1)S(C)(=O)=O	ZINC000216939931	568871236	/nfs/dbraw/zinc/87/12/36/568871236.db2.gz	FYQSVSZRSLWNHH-UHFFFAOYSA-N	1	0	443.569	3.364	40	30		IGEBRO
Cc1nc2n(c(=O)c1CC[NH+]1CCC(/C(=N/O)c3ccc(F)cc3F)CC1)CCCC2	ZINC000022066454	527182494	/nfs/dbraw/zinc/18/24/94/527182494.db2.gz	BRCINVRBDDVLDW-QYQHSDTDSA-N	1	0	430.499	3.299	40	30	in-vitro	IGEBRO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCC[N@@H+]12	ZINC000100206600	555702499	/nfs/dbraw/zinc/70/24/99/555702499.db2.gz	JNHADTJUPUDAGI-ZUVQJFRASA-N	1	0	427.504	3.088	40	30		IGEBRO
CC[NH+](CC)C[C@H](O)CNc1cc(C)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1	ZINC000031947281	556528140	/nfs/dbraw/zinc/52/81/40/556528140.db2.gz	DLWJVDVBUUTTRM-CQSZACIVSA-N	1	0	440.379	3.265	40	30		IGEBRO
COc1cccc(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	ZINC000061991223	557829787	/nfs/dbraw/zinc/82/97/87/557829787.db2.gz	BWCCPKOGNYJWSN-JVMIVFNJSA-N	1	0	440.584	3.343	40	30		IGEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000015319956	568758189	/nfs/dbraw/zinc/75/81/89/568758189.db2.gz	CKBGXXAFTSIZQL-ULYLSQCDSA-N	1	0	435.911	3.256	40	30		IGEBRO
CC(=O)N1CC[NH+]([C@@H]2CC[C@@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@H]3C2)CC1	ZINC000306135202	569286512	/nfs/dbraw/zinc/28/65/12/569286512.db2.gz	OKQRVGTUIPLKAY-USZFVNFHSA-N	1	0	429.568	3.187	40	30		IGEBRO
C=CC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043119700	518783372	/nfs/dbraw/zinc/78/33/72/518783372.db2.gz	FZMWGFNRTRITGY-OAQYLSRUSA-N	1	0	429.427	3.041	40	30		IGEBRO
CC(=[NH+]CCN1CC[NH2+]CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1	ZINC000104032054	557319523	/nfs/dbraw/zinc/31/95/23/557319523.db2.gz	AUQDYURJIBONCM-YZSQISJMSA-N	1	0	446.580	3.157	40	30		IGEBRO
C=CCN1CCN(C(=O)[C@H](C)[NH+]2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000257302868	568922030	/nfs/dbraw/zinc/92/20/30/568922030.db2.gz	SESYVLMXNLCXRV-RDPSFJRHSA-N	1	0	432.568	3.001	40	30		IGEBRO
C=CCN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1)S(C)(=O)=O	ZINC000224607376	518807813	/nfs/dbraw/zinc/80/78/13/518807813.db2.gz	CRUVQESQUWAMFP-UHFFFAOYSA-N	1	0	427.570	3.164	40	30		IGEBRO
C=CCN(Cc1ccc(C(=O)NCCC[NH+](C)C)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224479711	556628964	/nfs/dbraw/zinc/62/89/64/556628964.db2.gz	YRNDIADASVVCAL-UHFFFAOYSA-N	1	0	429.586	3.053	40	30		IGEBRO
CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CC[NH+](C)CC1	ZINC000059489985	557826115	/nfs/dbraw/zinc/82/61/15/557826115.db2.gz	AQTMRGJKFYNEEW-UHFFFAOYSA-N	1	0	439.582	3.391	40	30		IGEBRO
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(C#N)cc1	ZINC000015676464	560095667	/nfs/dbraw/zinc/09/56/67/560095667.db2.gz	XAPJDYWPORSZTM-FQEVSTJZSA-N	1	0	434.883	3.197	40	30	biogenic,in-vitro	IGEBRO
COc1ccc(OC)c2c1[C@H]1C(=O)C=C[C@@]23[C@H]2Cc4ccc(OC)c(OC)c4[C@@]13CC[N@@H+]2C	ZINC000001699864	555709913	/nfs/dbraw/zinc/70/99/13/555709913.db2.gz	DQTBOURYFPQWFJ-YVAZPRMJSA-N	1	0	447.531	3.393	40	30		IGEBRO
O=C1O[C@@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000016991375	556652018	/nfs/dbraw/zinc/65/20/18/556652018.db2.gz	CFHDOHIVNHALCZ-OVEPSTSESA-N	1	0	448.412	3.045	40	30		IGEBRO
O=C1O[C@H](C[N+]2(Cc3ccc([N+](=O)[O-])o3)CCCCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000017313406	556675301	/nfs/dbraw/zinc/67/53/01/556675301.db2.gz	CFHDOHIVNHALCZ-UWSDUSPXSA-N	1	0	448.412	3.045	40	30		IGEBRO
CCCCCCCCCCCC[NH+](CCOCCOCCO)CCOCCOCCO	ZINC000100071522	557239970	/nfs/dbraw/zinc/23/99/70/557239970.db2.gz	WUIKFHFMLNWBKR-UHFFFAOYSA-N	1	0	449.673	3.260	40	30		IGEBRO
CC[NH+](CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N	ZINC000036627734	569125158	/nfs/dbraw/zinc/12/51/58/569125158.db2.gz	RMJJKBVSFXMROA-UHFFFAOYSA-N	1	0	431.562	3.142	40	30		IGEBRO
CC(=O)N1CC[NH+]([C@@H]2CC[C@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@@H]3C2)CC1	ZINC000306135199	569286659	/nfs/dbraw/zinc/28/66/59/569286659.db2.gz	OKQRVGTUIPLKAY-DGWZTRNLSA-N	1	0	429.568	3.187	40	30		IGEBRO