smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCC#N)c1ccc(-c2c(C[NH3+])c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000019419535	522673603	/nfs/dbraw/zinc/67/36/03/522673603.db2.gz	YGZAJWLMLJCMAR-UHFFFAOYSA-N	1	0	393.451	0.690	40	30		GCEBRO
Cc1cc2ncc(C(=O)NCC(C)(C)[NH2+]CC(=O)N3CCC[C@H]3C#N)cn2n1	ZINC000070647144	525678779	/nfs/dbraw/zinc/67/87/79/525678779.db2.gz	LDXYBEHACFJIEL-HNNXBMFYSA-N	1	0	383.456	0.650	40	30	investigational	GCEBRO
CCOC(=O)C[N+]1(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)CCOCC1	ZINC000002692832	520902532	/nfs/dbraw/zinc/90/25/32/520902532.db2.gz	ANXDJYLOKHZOAX-IAGOWNOFSA-N	1	0	396.460	0.614	40	30		GCEBRO
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccccc3)CN21	ZINC000015708443	291098304	/nfs/dbraw/zinc/09/83/04/291098304.db2.gz	FQKJSAHIPSHNAC-BBWFWOEESA-N	1	0	383.452	0.279	40	30	biogenic,in-vitro	GCEBRO
N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)c1	ZINC000077264677	205035745	/nfs/dbraw/zinc/03/57/45/205035745.db2.gz	OQUWELAMJKLRDJ-QRVBRYPASA-N	1	0	387.461	0.755	40	30	biogenic,in-vitro	GCEBRO
COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O	ZINC000514288930	560033567	/nfs/dbraw/zinc/03/35/67/560033567.db2.gz	KFAHAFYICIVTQD-LAVFITLUSA-N	1	0	395.481	0.076	40	30	biogenic,in-vitro	GCEBRO
C[NH+](C)CCCN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387440	524055380	/nfs/dbraw/zinc/05/53/80/524055380.db2.gz	PBAWMIBXFCQBJU-UHFFFAOYSA-N	1	0	383.503	0.098	40	30		GCEBRO
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(O)cc2)[N@H+]1C	ZINC000022922443	291098595	/nfs/dbraw/zinc/09/85/95/291098595.db2.gz	OMQGMJBFGSYQQI-HQRMLTQVSA-N	1	0	384.480	0.295	40	30	biogenic,in-vitro	GCEBRO
O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(I)cc1	ZINC000019319363	204636462	/nfs/dbraw/zinc/63/64/62/204636462.db2.gz	DVOILQTZSKCADR-UHFFFAOYSA-N	1	0	385.229	0.983	40	30		GCEBRO
CC[N@@H+]1CCC[C@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	ZINC000040387180	570741950	/nfs/dbraw/zinc/74/19/50/570741950.db2.gz	RQWPWYXKRHKCQM-AWEZNQCLSA-N	1	0	381.502	0.634	40	30		GCEBRO
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)[N@H+]1C	ZINC000022923434	291098534	/nfs/dbraw/zinc/09/85/34/291098534.db2.gz	UACNCVARFPNXQI-NSHGMRRFSA-N	1	0	386.471	0.728	40	30	biogenic,in-vitro	GCEBRO
CCOC(=O)C[N+]1(C[C@H](O)COC[C@H]2COc3ccccc3O2)CCOCC1	ZINC000002692827	520902454	/nfs/dbraw/zinc/90/24/54/520902454.db2.gz	ANXDJYLOKHZOAX-IRXDYDNUSA-N	1	0	396.460	0.614	40	30		GCEBRO
CC[N@@H+]1CCC[C@@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	ZINC000040387178	521632786	/nfs/dbraw/zinc/63/27/86/521632786.db2.gz	RQWPWYXKRHKCQM-CQSZACIVSA-N	1	0	381.502	0.634	40	30		GCEBRO
CC1CC[NH+](C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(C#N)c3)[C@H]2O)CC1	ZINC000514288655	560034365	/nfs/dbraw/zinc/03/43/65/560034365.db2.gz	JWDQPFMGSTWJPW-OKZBNKHCSA-N	1	0	379.482	0.697	40	30	biogenic,in-vitro	GCEBRO
C[NH+](C)CCN1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	ZINC000096202833	1199898380	/nfs/dbraw/zinc/89/83/80/1199898380.db2.gz	JPFNDOAOWIZGPG-UHFFFAOYSA-N	1	0	376.482	0.733	40	30		GCEBRO
C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC	ZINC000000607703	212099544	/nfs/dbraw/zinc/09/95/44/212099544.db2.gz	QRQMZZNDJGHPHZ-GFCCVEGCSA-N	1	0	382.486	0.566	40	30	in-man	GCEBRO
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccccc3)CN21	ZINC000015708470	291098297	/nfs/dbraw/zinc/09/82/97/291098297.db2.gz	NTKDWQMSROQVKE-BBWFWOEESA-N	1	0	399.520	0.444	40	30	biogenic,in-vitro	GCEBRO
C=CCNC(=S)NCCCN1CC[NH+](CCCNC(=S)NCC=C)CC1	ZINC000019690753	570282698	/nfs/dbraw/zinc/28/26/98/570282698.db2.gz	PHHQSSFFLZNMTA-UHFFFAOYSA-N	1	0	398.646	0.684	40	30		GCEBRO
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)CN21	ZINC000015708409	291098288	/nfs/dbraw/zinc/09/82/88/291098288.db2.gz	NMFSYVQXAIOLAA-BBWFWOEESA-N	1	0	386.427	0.026	40	30	biogenic,in-vitro	GCEBRO
C=CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC	ZINC000001999471	212101668	/nfs/dbraw/zinc/10/16/68/212101668.db2.gz	QRQMZZNDJGHPHZ-LBPRGKRZSA-N	1	0	382.486	0.566	40	30	in-man	GCEBRO
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC[NH3+])C(C)C	ZINC000004899695	220785884	/nfs/dbraw/zinc/78/58/84/220785884.db2.gz	OTTJZKCAGFGFNW-ULQDDVLXSA-N	1	0	384.521	0.491	40	30		GCEBRO
CCOC(=O)C[N+]1(C[C@@H](O)COC[C@H]2COc3ccccc3O2)CCOCC1	ZINC000002692829	520903352	/nfs/dbraw/zinc/90/33/52/520903352.db2.gz	ANXDJYLOKHZOAX-SJORKVTESA-N	1	0	396.460	0.614	40	30		GCEBRO
C#CCNC(=O)[C@H]1O[C@H](CC[NH+]2CCN(Cc3ccccc3)CC2)CC[C@@H]1O	ZINC000030879142	560090031	/nfs/dbraw/zinc/09/00/31/560090031.db2.gz	WNNKOFDXHKQZFB-ACRUOGEOSA-N	1	0	385.508	0.852	40	30	biogenic,in-vitro	GCEBRO
C[NH+]1CCC(N=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1	ZINC000008091679	570522002	/nfs/dbraw/zinc/52/20/02/570522002.db2.gz	GEHKAVNLXLCQCL-UHFFFAOYSA-N	1	0	376.465	0.038	40	30		GCEBRO
C=C1C[C@]23C[C@H]4[C@@H]5[C@]6(C)C[N@H+]4[C@@H]4[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@H]3[C@]54C[C@@H](OC(C)=O)C6	ZINC000085902259	212149997	/nfs/dbraw/zinc/14/99/97/212149997.db2.gz	XGTNTUKODZZCGL-FARGTZJHSA-N	1	0	387.476	0.450	40	30		GCEBRO
CCOC(=O)C[N+]1(C[C@H](O)COC[C@@H]2COc3ccccc3O2)CCOCC1	ZINC000002692830	520902710	/nfs/dbraw/zinc/90/27/10/520902710.db2.gz	ANXDJYLOKHZOAX-DLBZAZTESA-N	1	0	396.460	0.614	40	30		GCEBRO
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C)cc2)[N@H+]1C	ZINC000022923460	291098580	/nfs/dbraw/zinc/09/85/80/291098580.db2.gz	HOADLWZAKRJASE-ZVDOUQERSA-N	1	0	382.508	0.898	40	30	biogenic,in-vitro	GCEBRO