smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	ZINC000102568226	534987915	/nfs/dbraw/zinc/98/79/15/534987915.db2.gz	QOBJBNDHTFIDEC-UHFFFAOYSA-N	0	3	459.255	7.395	40	30		JKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C1=O)CCCC2	ZINC000008741622	554643972	/nfs/dbraw/zinc/64/39/72/554643972.db2.gz	HZEMEAFFKBPSFH-ZLNRFVROSA-N	0	3	489.984	5.203	40	30		JKEBHN
C=C[C@@H]1C[C@]23C[C@H]([C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc54)N2CC[C@H]13	ZINC000008863614	554760890	/nfs/dbraw/zinc/76/08/90/554760890.db2.gz	PDOFQGBTKHOAJN-GPEGXQJRSA-N	0	3	498.667	6.083	40	30		JKEBHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000035147492	569676160	/nfs/dbraw/zinc/67/61/60/569676160.db2.gz	UNEOLCCLFSNAMU-RUZDIDTESA-N	0	3	481.508	5.206	40	30		JKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@@H]3C1=O)CCCC2	ZINC000101125928	569783676	/nfs/dbraw/zinc/78/36/76/569783676.db2.gz	HZEMEAFFKBPSFH-ZRBLBEILSA-N	0	3	489.984	5.203	40	30		JKEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1	ZINC000102863164	569825284	/nfs/dbraw/zinc/82/52/84/569825284.db2.gz	TWFMEZWEOBBCSZ-CCDWMCETSA-N	0	3	483.593	5.167	40	30		JKEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2C)cc1	ZINC000102863164	569825285	/nfs/dbraw/zinc/82/52/85/569825285.db2.gz	TWFMEZWEOBBCSZ-CCDWMCETSA-N	0	3	483.593	5.167	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2cccc(OC)c2)C(=C([O-])c2ccc(F)cc2)C(=O)[C@@H]1O	ZINC000112010233	569861128	/nfs/dbraw/zinc/86/11/28/569861128.db2.gz	KMHLNAYHHFCQPG-UHSQPCAPSA-N	0	3	498.639	5.497	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2cccc(OC)c2)C(C(=O)c2ccc(F)cc2)=C([O-])[C@@H]1O	ZINC000112010233	569861129	/nfs/dbraw/zinc/86/11/29/569861129.db2.gz	KMHLNAYHHFCQPG-UHSQPCAPSA-N	0	3	498.639	5.497	40	30		JKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918672	569863449	/nfs/dbraw/zinc/86/34/49/569863449.db2.gz	SKYIWOGZYIRINV-MVTMNHJVSA-N	0	3	483.737	6.578	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@H]1c1cccc(OC)c1	ZINC000408702579	570022659	/nfs/dbraw/zinc/02/26/59/570022659.db2.gz	KMHLNAYHHFCQPG-GGXMVOPNSA-N	0	3	498.639	5.497	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1	ZINC000408702579	570022661	/nfs/dbraw/zinc/02/26/61/570022661.db2.gz	KMHLNAYHHFCQPG-GGXMVOPNSA-N	0	3	498.639	5.497	40	30		JKEBHN
C=CC[C@@H]1Cc2c(Br)cc(Br)c(Br)c2[C@H](CC=C)N1	ZINC000022529157	519109657	/nfs/dbraw/zinc/10/96/57/519109657.db2.gz	NYJWXZCVBOZRFZ-RNCFNFMXSA-N	0	3	450.012	5.682	40	30		JKEBHN
CN(C)C[C@@H](C(=O)c1ccccc1)[C@@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1	ZINC000009380269	521824119	/nfs/dbraw/zinc/82/41/19/521824119.db2.gz	LJSDVNGNHSUNGO-FCEKVYKBSA-N	0	3	463.581	5.383	40	30		JKEBHN
Cc1cc(C(c2ccc(Nc3ccccc3)cc2)=C2C=CC(=Nc3ccccc3)C=C2)ccc1N	ZINC000004261931	524209894	/nfs/dbraw/zinc/20/98/94/524209894.db2.gz	LBLFVSANTXZPEX-UHFFFAOYSA-N	0	3	453.589	8.021	40	30		JKEBHN
CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(N3CCNCC3)cc2)cc1	ZINC000059663625	569607329	/nfs/dbraw/zinc/60/73/29/569607329.db2.gz	GBEKTENRFXPXFW-UHFFFAOYSA-N	0	3	466.666	6.615	40	30		JKEBHN
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@H]12	ZINC000063250183	569615150	/nfs/dbraw/zinc/61/51/50/569615150.db2.gz	JPGONSRADJKPOD-GAQRMDFMSA-N	0	3	462.556	5.142	40	30		JKEBHN
CCCCCCCCCC1CCN(C(c2ccc(NC(C)=O)cc2)c2ccc(NC(C)=O)cc2)CC1	ZINC000104040667	569839999	/nfs/dbraw/zinc/83/99/99/569839999.db2.gz	HEHJNJLVHWNVNM-UHFFFAOYSA-N	0	3	491.720	7.546	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1cccs1	ZINC000112010096	569861142	/nfs/dbraw/zinc/86/11/42/569861142.db2.gz	TZTLZNBDIPWFAL-SQHAQQRYSA-N	0	3	486.678	5.419	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C([O-])=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1	ZINC000112010096	569861143	/nfs/dbraw/zinc/86/11/43/569861143.db2.gz	TZTLZNBDIPWFAL-SQHAQQRYSA-N	0	3	486.678	5.419	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccccc1F	ZINC000112009649	569861157	/nfs/dbraw/zinc/86/11/57/569861157.db2.gz	QVLUVRLSWSGFQR-UHSQPCAPSA-N	0	3	482.640	5.797	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F	ZINC000112009649	569861158	/nfs/dbraw/zinc/86/11/58/569861158.db2.gz	QVLUVRLSWSGFQR-UHSQPCAPSA-N	0	3	482.640	5.797	40	30		JKEBHN
Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(C)n1-c1ccncc1	ZINC000409307921	570198448	/nfs/dbraw/zinc/19/84/48/570198448.db2.gz	VLFZPPGHBYGWIY-UHFFFAOYSA-N	0	3	459.509	5.494	40	30		JKEBHN
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C	ZINC000409314103	570199776	/nfs/dbraw/zinc/19/97/76/570199776.db2.gz	FCYBDSLRISOWCH-HNNXBMFYSA-N	0	3	478.394	5.357	40	30		JKEBHN
CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O	ZINC000102407424	534982954	/nfs/dbraw/zinc/98/29/54/534982954.db2.gz	LDPHZJKWACMHNZ-HXUWFJFHSA-N	0	3	484.422	5.434	40	30		JKEBHN
CN(C)C[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@@H](CC(C#N)C#N)C(=O)c1ccccc1	ZINC000013598017	555529530	/nfs/dbraw/zinc/52/95/30/555529530.db2.gz	LJSDVNGNHSUNGO-JCYYIGJDSA-N	0	3	463.581	5.383	40	30		JKEBHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000035147494	569676147	/nfs/dbraw/zinc/67/61/47/569676147.db2.gz	UNEOLCCLFSNAMU-VWLOTQADSA-N	0	3	481.508	5.206	40	30		JKEBHN
CCCCCCCOc1ccccc1NC(=O)OC(CN1CCCCC1)CN1CCCCC1	ZINC000095828102	569728875	/nfs/dbraw/zinc/72/88/75/569728875.db2.gz	SWGCRQXFUXPBBK-UHFFFAOYSA-N	0	3	459.675	5.925	40	30		JKEBHN
CCCCCCCNCc1cc(OCC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br	ZINC000098046118	569749994	/nfs/dbraw/zinc/74/99/94/569749994.db2.gz	DQELNKLADXKPQK-UHFFFAOYSA-N	0	3	491.470	6.234	40	30		JKEBHN
C=C(F)Cc1cc(-c2cc(CC(=C)F)c([O-])c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1[O-]	ZINC000098174851	569750731	/nfs/dbraw/zinc/75/07/31/569750731.db2.gz	KCUMUBYBMGHRMY-UHFFFAOYSA-N	0	3	472.620	6.500	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](c2ccccc2F)C(=C([O-])c2ccc(C)cc2)C(=O)[C@@H]1O	ZINC000112009652	569861135	/nfs/dbraw/zinc/86/11/35/569861135.db2.gz	QVLUVRLSWSGFQR-WNJJXGMVSA-N	0	3	482.640	5.797	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](c2ccccc2F)C(C(=O)c2ccc(C)cc2)=C([O-])[C@@H]1O	ZINC000112009652	569861136	/nfs/dbraw/zinc/86/11/36/569861136.db2.gz	QVLUVRLSWSGFQR-WNJJXGMVSA-N	0	3	482.640	5.797	40	30		JKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918671	569863469	/nfs/dbraw/zinc/86/34/69/569863469.db2.gz	SKYIWOGZYIRINV-OLAQNHNWSA-N	0	3	483.737	6.578	40	30		JKEBHN
Cc1cc(C=[NH+][N-]c2nc3ccccc3n2C)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000408665470	570003946	/nfs/dbraw/zinc/00/39/46/570003946.db2.gz	TYRVNUHYAZVCLQ-OGLMXYFKSA-N	0	3	464.529	6.002	40	30		JKEBHN
CCn1c2ccccc2nc1N=NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	ZINC000408692029	570015174	/nfs/dbraw/zinc/01/51/74/570015174.db2.gz	BSPWESQWIXEEOM-AFUMVMLFSA-N	0	3	494.349	5.752	40	30		JKEBHN
C(=NN(c1ccccc1)c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	ZINC000255003993	570106395	/nfs/dbraw/zinc/10/63/95/570106395.db2.gz	IRKBOPBCDTWDDY-UHFFFAOYSA-N	0	3	467.616	8.066	40	30		JKEBHN
Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=NN(c3ccccc3)c3ccccc3)cc2)cc1	ZINC000256081117	570107145	/nfs/dbraw/zinc/10/71/45/570107145.db2.gz	WCVWLLLVYFDRTB-UHFFFAOYSA-N	0	3	467.616	8.945	40	30		JKEBHN
Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c(C)n1-c1ccncc1	ZINC000409278834	570190571	/nfs/dbraw/zinc/19/05/71/570190571.db2.gz	FIOHPOHQFMDMFO-UHFFFAOYSA-N	0	3	493.954	6.148	40	30		JKEBHN
Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(C)n1-c1ccncc1	ZINC000409287434	570192886	/nfs/dbraw/zinc/19/28/86/570192886.db2.gz	VGUWBLAVXLDINL-UHFFFAOYSA-N	0	3	478.394	5.141	40	30		JKEBHN
CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O	ZINC000102407427	534983345	/nfs/dbraw/zinc/98/33/45/534983345.db2.gz	LDPHZJKWACMHNZ-FQEVSTJZSA-N	0	3	484.422	5.434	40	30		JKEBHN
Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=N\N(c3ccccc3)c3ccccc3)cc2)cc1	ZINC000026895218	556265508	/nfs/dbraw/zinc/26/55/08/556265508.db2.gz	WCVWLLLVYFDRTB-NQUVTRGKSA-N	0	3	467.616	8.945	40	30		JKEBHN
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc21	ZINC000065336745	569675311	/nfs/dbraw/zinc/67/53/11/569675311.db2.gz	CEEKKKKVGBEIOA-UPJGTUFESA-N	0	3	486.729	5.605	40	30		JKEBHN
COc1ccc2c(c1)NC1(CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC1)c1cccn1-2	ZINC000072336304	569703415	/nfs/dbraw/zinc/70/34/15/569703415.db2.gz	VSQPFQJPIZKSNX-UHFFFAOYSA-N	0	3	488.635	6.102	40	30		JKEBHN
CCCCCCCCOCCOCCN(CCO)CCOCCOCCCCCCCC	ZINC000100923496	569776012	/nfs/dbraw/zinc/77/60/12/569776012.db2.gz	IGUDWJSENWKUNF-UHFFFAOYSA-N	0	3	461.728	5.068	40	30		JKEBHN
Cc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=NN(c1ccccc1)c1ccccc1	ZINC000255004299	570106409	/nfs/dbraw/zinc/10/64/09/570106409.db2.gz	YHSHLDSZGSBCPB-UHFFFAOYSA-N	0	3	481.643	8.374	40	30		JKEBHN
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C	ZINC000409314105	570199787	/nfs/dbraw/zinc/19/97/87/570199787.db2.gz	FCYBDSLRISOWCH-OAHLLOKOSA-N	0	3	478.394	5.357	40	30		JKEBHN
N#Cc1c([N-]C(=O)C[NH+](C2CCCCC2)C2CCCCC2)oc(-c2ccccc2)c1-c1ccccc1	ZINC000408582677	570207088	/nfs/dbraw/zinc/20/70/88/570207088.db2.gz	OUVZCLFQCAVMDS-UHFFFAOYSA-N	0	3	481.640	7.391	40	30		JKEBHN
CCCCCCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	ZINC000102561958	130210149	/nfs/dbraw/zinc/21/01/49/130210149.db2.gz	DXSGGULWDDZULP-UHFFFAOYSA-N	0	3	473.282	7.785	40	30		JKEBHN
CC(C)N(CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)S/C1=N\c1ccccc1)C(C)C	ZINC000102925394	130395439	/nfs/dbraw/zinc/39/54/39/130395439.db2.gz	NRDSURRMBMIWQV-JCYYTGCGSA-N	0	3	473.589	6.011	40	30		JKEBHN
C=CC[C@H]1N[C@@H](CC=C)Cc2c(Br)cc(Br)c(Br)c21	ZINC000022529170	519121303	/nfs/dbraw/zinc/12/13/03/519121303.db2.gz	NYJWXZCVBOZRFZ-TVQRCGJNSA-N	0	3	450.012	5.682	40	30		JKEBHN
CCN(CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=S)Nc2ccccc2)cc1	ZINC000008645072	520692467	/nfs/dbraw/zinc/69/24/67/520692467.db2.gz	POGKRNLMYQLFOI-URGPHPNLSA-N	0	3	486.641	5.570	40	30		JKEBHN
C=C[C@@H]1C[C@]23C[C@H]([C@@H](OC(=O)C45CC6CC(CC(C6)C4)C5)c4ccnc5ccc(OC)cc54)N2CC[C@H]13	ZINC000008863612	554760879	/nfs/dbraw/zinc/76/08/79/554760879.db2.gz	PDOFQGBTKHOAJN-JEMZJHHSSA-N	0	3	498.667	6.083	40	30		JKEBHN
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\CN(C)C	ZINC000011524396	555785812	/nfs/dbraw/zinc/78/58/12/555785812.db2.gz	WVUNYSQLFKLYNI-WAYWQWQTSA-N	0	3	467.932	5.098	40	30	in-vitro	JKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@@H]3C1=O)CCCC2	ZINC000011666626	555797257	/nfs/dbraw/zinc/79/72/57/555797257.db2.gz	HZEMEAFFKBPSFH-VABKMULXSA-N	0	3	489.984	5.203	40	30		JKEBHN
COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@H](c2ccccc2)N(C)C)cc1	ZINC000015979942	556099138	/nfs/dbraw/zinc/09/91/38/556099138.db2.gz	DXICONBHDIVFPD-UWNFMWQXSA-N	0	3	492.044	6.256	40	30		JKEBHN
CC1(C)CN=C(N=NC(C=Cc2ccc(C(F)(F)F)cc2)=CCc2ccc(C(F)(F)F)cc2)NC1	ZINC000017142769	556224796	/nfs/dbraw/zinc/22/47/96/556224796.db2.gz	IQVNEKKDSLOHHK-YOSJDDIJSA-N	0	3	494.483	6.382	40	30		JKEBHN
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000035147503	569676125	/nfs/dbraw/zinc/67/61/25/569676125.db2.gz	WBHMGDHVSSIWLH-DEOSSOPVSA-N	0	3	485.471	5.036	40	30		JKEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2C)cc1	ZINC000090443184	569720786	/nfs/dbraw/zinc/72/07/86/569720786.db2.gz	TWFMEZWEOBBCSZ-DSITVLBTSA-N	0	3	483.593	5.167	40	30		JKEBHN
CC(N=C1C=CC(=NNc2ccccc2)C(C)=C1C)=C1C(=O)c2ccccc2N(c2ccccc2)C1=O	ZINC000100643616	569766045	/nfs/dbraw/zinc/76/60/45/569766045.db2.gz	ADTYCGVDEKCDLS-VJIMYQDWSA-N	0	3	486.575	7.869	40	30		JKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@H]3C1=O)CCCC2	ZINC000101125927	569783672	/nfs/dbraw/zinc/78/36/72/569783672.db2.gz	HZEMEAFFKBPSFH-VJBWXMMDSA-N	0	3	489.984	5.203	40	30		JKEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1	ZINC000102863166	569825259	/nfs/dbraw/zinc/82/52/59/569825259.db2.gz	TWFMEZWEOBBCSZ-DSNGMDLFSA-N	0	3	483.593	5.167	40	30		JKEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2C)cc1	ZINC000102863166	569825260	/nfs/dbraw/zinc/82/52/60/569825260.db2.gz	TWFMEZWEOBBCSZ-DSNGMDLFSA-N	0	3	483.593	5.167	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	ZINC000112010237	569861132	/nfs/dbraw/zinc/86/11/32/569861132.db2.gz	KMHLNAYHHFCQPG-WNJJXGMVSA-N	0	3	498.639	5.497	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C([O-])=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	ZINC000112010237	569861133	/nfs/dbraw/zinc/86/11/33/569861133.db2.gz	KMHLNAYHHFCQPG-WNJJXGMVSA-N	0	3	498.639	5.497	40	30		JKEBHN
C=CCSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1	ZINC000225448564	569997358	/nfs/dbraw/zinc/99/73/58/569997358.db2.gz	YRMAXUOXFISHFY-UHFFFAOYSA-N	0	3	464.660	5.523	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1cccs1	ZINC000408702838	570022870	/nfs/dbraw/zinc/02/28/70/570022870.db2.gz	TZTLZNBDIPWFAL-RPLLCQBOSA-N	0	3	486.678	5.419	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1	ZINC000408702838	570022872	/nfs/dbraw/zinc/02/28/72/570022872.db2.gz	TZTLZNBDIPWFAL-RPLLCQBOSA-N	0	3	486.678	5.419	40	30		JKEBHN
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc21	ZINC000253612078	570104736	/nfs/dbraw/zinc/10/47/36/570104736.db2.gz	NSNOOXWSDJFPSY-FVWSQTCHSA-N	0	3	486.656	5.941	40	30		JKEBHN
CCCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1	ZINC000004215166	194385087	/nfs/dbraw/zinc/38/50/87/194385087.db2.gz	MQWDTXAOPTYTLC-UHFFFAOYSA-N	0	3	480.652	6.263	40	30	in-man	JKEBHN
Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	ZINC000012602816	565103168	/nfs/dbraw/zinc/10/31/68/565103168.db2.gz	FQOPQKNVOLQCBM-RNJDCESWSA-N	0	3	490.611	5.111	40	30	biogenic,in-vitro	JKEBHN
CCCCCCCN1CCN(c2nc3ccc(Br)cc3c(-c3ccccc3)n2)CC1	ZINC000101136747	569784123	/nfs/dbraw/zinc/78/41/23/569784123.db2.gz	HTVSCPMOASFFQA-UHFFFAOYSA-N	0	3	467.455	6.152	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](c2cccs2)C(=C([O-])c2ccc(OC)cc2)C(=O)[C@@H]1O	ZINC000112010099	569861147	/nfs/dbraw/zinc/86/11/47/569861147.db2.gz	TZTLZNBDIPWFAL-IGKIAQTJSA-N	0	3	486.678	5.419	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](c2cccs2)C(C(=O)c2ccc(OC)cc2)=C([O-])[C@@H]1O	ZINC000112010099	569861148	/nfs/dbraw/zinc/86/11/48/569861148.db2.gz	TZTLZNBDIPWFAL-IGKIAQTJSA-N	0	3	486.678	5.419	40	30		JKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918544	569863370	/nfs/dbraw/zinc/86/33/70/569863370.db2.gz	GFSADSWYLWESJW-YVBNVJAJSA-N	0	3	453.667	5.862	40	30		JKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918583	569863475	/nfs/dbraw/zinc/86/34/75/569863475.db2.gz	PCQOCZFRNWALDD-YVRYDIAESA-N	0	3	455.683	5.942	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccccc1F	ZINC000408702790	570022845	/nfs/dbraw/zinc/02/28/45/570022845.db2.gz	QVLUVRLSWSGFQR-LITSAYRRSA-N	0	3	482.640	5.797	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F	ZINC000408702790	570022847	/nfs/dbraw/zinc/02/28/47/570022847.db2.gz	QVLUVRLSWSGFQR-LITSAYRRSA-N	0	3	482.640	5.797	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1cccs1	ZINC000408702839	570022905	/nfs/dbraw/zinc/02/29/05/570022905.db2.gz	TZTLZNBDIPWFAL-SHQCIBLASA-N	0	3	486.678	5.419	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1	ZINC000408702839	570022907	/nfs/dbraw/zinc/02/29/07/570022907.db2.gz	TZTLZNBDIPWFAL-SHQCIBLASA-N	0	3	486.678	5.419	40	30		JKEBHN
Cc1ccc([N-][NH+]=C2C=CC(=O)C(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)=C2)cc1C	ZINC000408725258	570028002	/nfs/dbraw/zinc/02/80/02/570028002.db2.gz	DSEPUJOWJMVYKE-GADOICFASA-N	0	3	485.596	5.256	40	30		JKEBHN
Cc1cc(C=NN(c2ccccc2)c2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1	ZINC000299888619	570177850	/nfs/dbraw/zinc/17/78/50/570177850.db2.gz	QQOZOGAXTACGLB-UHFFFAOYSA-N	0	3	481.643	8.374	40	30		JKEBHN
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(-c4ccncc4)c3C)cc21	ZINC000409279862	570190852	/nfs/dbraw/zinc/19/08/52/570190852.db2.gz	ISKKFWPQCWWRMW-UHFFFAOYSA-N	0	3	489.535	5.503	40	30		JKEBHN
Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccncc1	ZINC000009259032	526088932	/nfs/dbraw/zinc/08/89/32/526088932.db2.gz	GOWXGRJGWQFIKV-BUWHHMLQSA-N	0	3	450.567	6.298	40	30		JKEBHN
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1	ZINC000035147502	569676211	/nfs/dbraw/zinc/67/62/11/569676211.db2.gz	WBHMGDHVSSIWLH-XMMPIXPASA-N	0	3	485.471	5.036	40	30		JKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918582	569863430	/nfs/dbraw/zinc/86/34/30/569863430.db2.gz	PCQOCZFRNWALDD-NBUHJOLHSA-N	0	3	455.683	5.942	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	ZINC000408702585	570022669	/nfs/dbraw/zinc/02/26/69/570022669.db2.gz	KMHLNAYHHFCQPG-LITSAYRRSA-N	0	3	498.639	5.497	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1	ZINC000408702585	570022670	/nfs/dbraw/zinc/02/26/70/570022670.db2.gz	KMHLNAYHHFCQPG-LITSAYRRSA-N	0	3	498.639	5.497	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccccc1F	ZINC000408702781	570022924	/nfs/dbraw/zinc/02/29/24/570022924.db2.gz	QVLUVRLSWSGFQR-GGXMVOPNSA-N	0	3	482.640	5.797	40	30		JKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F	ZINC000408702781	570022925	/nfs/dbraw/zinc/02/29/25/570022925.db2.gz	QVLUVRLSWSGFQR-GGXMVOPNSA-N	0	3	482.640	5.797	40	30		JKEBHN
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccc(OC)cc21	ZINC000253612079	570104742	/nfs/dbraw/zinc/10/47/42/570104742.db2.gz	NSNOOXWSDJFPSY-JWVBXVKDSA-N	0	3	486.656	5.941	40	30		JKEBHN
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C	ZINC000409321240	570201203	/nfs/dbraw/zinc/20/12/03/570201203.db2.gz	HBNXJSWISABINV-UHFFFAOYSA-N	0	3	478.394	5.186	40	30		JKEBHN
C=CC[C@@H]1Cc2c(Br)cc(Br)c(Br)c2[C@@H](CC=C)N1	ZINC000022529163	519108922	/nfs/dbraw/zinc/10/89/22/519108922.db2.gz	NYJWXZCVBOZRFZ-NOZJJQNGSA-N	0	3	450.012	5.682	40	30		JKEBHN
CC1(C)CN=C(N=NC(C=Cc2ccc(C(F)(F)F)cc2)=CCc2ccc(C(F)(F)F)cc2)NC1	ZINC000008655614	520495798	/nfs/dbraw/zinc/49/57/98/520495798.db2.gz	IQVNEKKDSLOHHK-PVRNWPCDSA-N	0	3	494.483	6.382	40	30		JKEBHN
COc1ccc(/N=C2\S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@@H](c2ccccc2)N(C)C)cc1	ZINC000102925378	536614429	/nfs/dbraw/zinc/61/44/29/536614429.db2.gz	DXICONBHDIVFPD-OGBMJBGNSA-N	0	3	492.044	6.256	40	30		JKEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccccc2C)cc1	ZINC000012017568	555885299	/nfs/dbraw/zinc/88/52/99/555885299.db2.gz	TWFMEZWEOBBCSZ-SDHOMARFSA-N	0	3	483.593	5.167	40	30		JKEBHN
CN1CCc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)c(-c3ccsc3)c2C1	ZINC000016189202	556128287	/nfs/dbraw/zinc/12/82/87/556128287.db2.gz	ARZKLNHZFUBUHP-UHFFFAOYSA-N	0	3	488.560	5.419	40	30		JKEBHN
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C[C@@H]12	ZINC000063250181	569615138	/nfs/dbraw/zinc/61/51/38/569615138.db2.gz	JPGONSRADJKPOD-ABMICEGHSA-N	0	3	462.556	5.142	40	30		JKEBHN
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc21	ZINC000065336747	569675265	/nfs/dbraw/zinc/67/52/65/569675265.db2.gz	CEEKKKKVGBEIOA-IBCKNBQWSA-N	0	3	486.729	5.605	40	30		JKEBHN
CCN(CC)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	ZINC000100604191	569765404	/nfs/dbraw/zinc/76/54/04/569765404.db2.gz	GRWCSHLMMBJFNK-DBSKITMISA-N	0	3	488.997	5.203	40	30		JKEBHN
CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O	ZINC000100936185	569776584	/nfs/dbraw/zinc/77/65/84/569776584.db2.gz	ALZXWBKJJOMNHK-MHWRWJLKSA-N	0	3	476.323	5.486	40	30		JKEBHN
C/C(=N\c1ccc(S(=O)(=O)c2ccc(/N=C(/C)N3CCCCC3)cc2)cc1)N1CCCCC1	ZINC000104265518	569844361	/nfs/dbraw/zinc/84/43/61/569844361.db2.gz	LFCXHSXPKZYWBT-KKTFQPMKSA-N	0	3	466.651	5.591	40	30		JKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918545	569863393	/nfs/dbraw/zinc/86/33/93/569863393.db2.gz	GFSADSWYLWESJW-RXSZULPSSA-N	0	3	453.667	5.862	40	30		JKEBHN
Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(C)n1-c1ccncc1	ZINC000409293925	570194700	/nfs/dbraw/zinc/19/47/00/570194700.db2.gz	MIXNYZUQVGWDOA-UHFFFAOYSA-N	0	3	487.485	5.767	40	30		JKEBHN