smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[N@@H+]1CC[C@H](CNC(=[NH2+])N2CCCCCC2)C1	ZINC000097015441	185152281	/nfs/dbraw/zinc/15/22/81/185152281.db2.gz	TVFKSWNISKUVRD-OAHLLOKOSA-N	2	0	280.460	2.155	50	30		CEEARP
C=C(C)C[NH+]1CCC(N[C@@H](C)c2ccnc(C)n2)CC1	ZINC000170615985	344486827	/nfs/dbraw/zinc/48/68/27/344486827.db2.gz	SRSCTRMKUUNPQF-ZDUSSCGKSA-N	2	0	274.412	2.476	50	30		CEEARP
C=C[C@H]1CCCC[N@H+]1CCCN1CC[NH+](C(C)C)CC1	ZINC000225724102	370315296	/nfs/dbraw/zinc/31/52/96/370315296.db2.gz	KUXZOZIOFDEKIP-KRWDZBQOSA-N	2	0	279.472	2.443	50	30		CEEARP
C=CCNC(=[NH2+])SCCCCSC(=[NH2+])NCC=C	ZINC000017299981	361507391	/nfs/dbraw/zinc/50/73/91/361507391.db2.gz	XNUBSVKNAYVUTC-UHFFFAOYSA-N	2	0	286.470	2.234	50	30		CEEARP
CC[NH+](CC)CC(=O)C[n+]1csc2ccccc21	ZINC000005591564	170116921	/nfs/dbraw/zinc/11/69/21/170116921.db2.gz	HYVLCCDSSRHXHI-UHFFFAOYSA-N	2	0	263.386	2.100	50	30		CEEARP
CC[C@@H](C)[N@H+](C)CCNC(=[NH2+])Nc1ccc(F)cc1	ZINC000071847272	363116948	/nfs/dbraw/zinc/11/69/48/363116948.db2.gz	JNIIBHVETAIOTN-LLVKDONJSA-N	2	0	266.364	2.092	50	30		CEEARP
C=C(C)C[NH+]1CCC(N[C@H](C)c2ccnc(C)n2)CC1	ZINC000170615984	344487025	/nfs/dbraw/zinc/48/70/25/344487025.db2.gz	SRSCTRMKUUNPQF-CYBMUJFWSA-N	2	0	274.412	2.476	50	30		CEEARP
CNC(NCc1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1)=[NH+]C	ZINC000057887928	362601172	/nfs/dbraw/zinc/60/11/72/362601172.db2.gz	METLRWNPROJEPJ-AWEZNQCLSA-N	2	0	288.439	2.213	50	30		CEEARP
C=CC1CC[NH+](CCCN2CC[NH+](C(C)C)CC2)CC1	ZINC000192738376	369849063	/nfs/dbraw/zinc/84/90/63/369849063.db2.gz	RUPLORVLUMKAEM-UHFFFAOYSA-N	2	0	279.472	2.301	50	30		CEEARP
C=CC[C@]1(C(=O)N2C[C@H](CC[NH3+])c3ccccc32)CCC[NH2+]1	ZINC000888097178	804461215	/nfs/dbraw/zinc/46/12/15/804461215.db2.gz	DGTJZAYLXZPAPF-KBXCAEBGSA-N	2	0	299.418	2.164	50	30		CEEARP
NC(=[NH2+])NC(=[NH2+])Nc1ccc(C2CCCCC2)cc1	ZINC000020459055	171208784	/nfs/dbraw/zinc/20/87/84/171208784.db2.gz	XWKTVIMBJHGVMR-UHFFFAOYSA-N	2	0	259.357	2.354	50	30		CEEARP
CC(C)[N@@H+]1CCC[C@@H](CNC(=[NH2+])N2CCC(C)CC2)C1	ZINC000075581927	363475985	/nfs/dbraw/zinc/47/59/85/363475985.db2.gz	ORLMAYRTPQXTQW-HNNXBMFYSA-N	2	0	280.460	2.153	50	30		CEEARP
C[C@H](C1CC[NH+](Cc2cc(C#N)n(C)c2)CC1)[NH+](C)C	ZINC000077452709	177270478	/nfs/dbraw/zinc/27/04/78/177270478.db2.gz	JSDWFFHFGBKDPZ-CYBMUJFWSA-N	2	0	274.412	2.059	50	30		CEEARP
C=CCNC(=[NH2+])NCc1ccccc1C[NH+](CC)CC	ZINC000058329362	518684639	/nfs/dbraw/zinc/68/46/39/518684639.db2.gz	UOVWQFNEUDNSEH-UHFFFAOYSA-N	2	0	274.412	2.119	50	30		CEEARP
CCNC(N[C@@H]1CC[N@H+](Cc2ccccc2)[C@@H](C)C1)=[NH+]C	ZINC000221973360	370247892	/nfs/dbraw/zinc/24/78/92/370247892.db2.gz	RZILWKRTNRYSAR-GOEBONIOSA-N	2	0	288.439	2.224	50	30		CEEARP
CNC(=[NH2+])NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1	ZINC000072280324	394597681	/nfs/dbraw/zinc/59/76/81/394597681.db2.gz	PAJHYVXYQQHUDW-LBPRGKRZSA-N	2	0	280.441	2.055	50	30		CEEARP
C=CC[C@]1(C(=O)N2C[C@@H](CC[NH3+])c3ccccc32)CCC[NH2+]1	ZINC000888097181	804461025	/nfs/dbraw/zinc/46/10/25/804461025.db2.gz	DGTJZAYLXZPAPF-RDTXWAMCSA-N	2	0	299.418	2.164	50	30		CEEARP
C=C[C@@H]1CCCC[N@H+]1CCCN1CC[NH+](C(C)C)CC1	ZINC000225724079	370314479	/nfs/dbraw/zinc/31/44/79/370314479.db2.gz	KUXZOZIOFDEKIP-QGZVFWFLSA-N	2	0	279.472	2.443	50	30		CEEARP
C=CCN1CCC[C@H]1c1nc(CC2CC[NH+](C)CC2)no1	ZINC000067880569	394581611	/nfs/dbraw/zinc/58/16/11/394581611.db2.gz	SQHLINQETJRENT-AWEZNQCLSA-N	2	0	290.411	2.277	50	30		CEEARP
CNC(NCc1cccc(C[NH+]2CCC(C)CC2)c1)=[NH+]C	ZINC000066245851	524038233	/nfs/dbraw/zinc/03/82/33/524038233.db2.gz	PVYFWOMHRHVIDF-UHFFFAOYSA-N	2	0	288.439	2.213	50	30		CEEARP
C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=[NH2+])NCc2ccco2)C1	ZINC000069387220	525381212	/nfs/dbraw/zinc/38/12/12/525381212.db2.gz	DRSFJSZSGITUEY-OKILXGFUSA-N	2	0	292.427	2.052	50	30		CEEARP
Cc1ccc(C)c(NC(=[NH2+])NCC[NH+]2CCCC2)c1	ZINC000072272407	363123686	/nfs/dbraw/zinc/12/36/86/363123686.db2.gz	VPJDROFFLGJYDV-UHFFFAOYSA-N	2	0	260.385	2.126	50	30		CEEARP
CCNC(NCCC[N@H+](C)Cc1ccccc1)=[NH+]CC	ZINC000058157786	394564407	/nfs/dbraw/zinc/56/44/07/394564407.db2.gz	ZAOKEMMVRQOEHZ-UHFFFAOYSA-N	2	0	276.428	2.084	50	30		CEEARP
c1csc(CNC(NCC[NH+]2CCCC2)=[NH+]C2CC2)c1	ZINC000069775291	260262953	/nfs/dbraw/zinc/26/29/53/260262953.db2.gz	QNAMLMDYKDSQIO-UHFFFAOYSA-N	2	0	292.452	2.042	50	30		CEEARP
Cc1[nH]c(C[NH+]2CCC3(CC[N@@H+](C)C3)CC2)cc1C#N	ZINC000584903759	345004515	/nfs/dbraw/zinc/00/45/15/345004515.db2.gz	ZYNYMVSUOGYRLW-UHFFFAOYSA-N	2	0	272.396	2.113	50	30		CEEARP
CC(C)[N@@H+]1CCC[C@H](CNC(=[NH2+])N2CCC(C)CC2)C1	ZINC000075581929	363475755	/nfs/dbraw/zinc/47/57/55/363475755.db2.gz	ORLMAYRTPQXTQW-OAHLLOKOSA-N	2	0	280.460	2.153	50	30		CEEARP
C=CC[C@@]1(C(=O)N2C[C@H](CC[NH3+])c3ccccc32)CCC[NH2+]1	ZINC000888097180	804461458	/nfs/dbraw/zinc/46/14/58/804461458.db2.gz	DGTJZAYLXZPAPF-KSSFIOAISA-N	2	0	299.418	2.164	50	30		CEEARP
C=CC[C@@]1(C(=O)N2C[C@@H](CC[NH3+])c3ccccc32)CCC[NH2+]1	ZINC000888097179	804460817	/nfs/dbraw/zinc/46/08/17/804460817.db2.gz	DGTJZAYLXZPAPF-KDOFPFPSSA-N	2	0	299.418	2.164	50	30		CEEARP
C[NH+]=C(NCC[C@@H](C)[NH+]1CCCCC1)NCc1ccco1	ZINC000181378609	344506784	/nfs/dbraw/zinc/50/67/84/344506784.db2.gz	PBMWVGUKUDRMKV-CQSZACIVSA-N	2	0	292.427	2.209	50	30		CEEARP
CC[C@@H](C)NC(=[NH2+])NCc1ccccc1C[NH+]1CCCC1	ZINC000058185283	521899197	/nfs/dbraw/zinc/89/91/97/521899197.db2.gz	UCDLGANMHWXREF-CQSZACIVSA-N	2	0	288.439	2.485	50	30		CEEARP
N#Cc1ccc(C[NH+]2CCC([C@@H]3CC[NH2+]C3)CC2)cc1	ZINC000169783512	283139263	/nfs/dbraw/zinc/13/92/63/283139263.db2.gz	NQUCPOLKPQGXRI-QGZVFWFLSA-N	2	0	269.392	2.380	50	30		CEEARP
C=CCC[C@@H](O)C[N@@H+](C)C1CC[NH+](C(C)C)CC1	ZINC000095966193	185045227	/nfs/dbraw/zinc/04/52/27/185045227.db2.gz	VSQSUYOFOSFJTE-OAHLLOKOSA-N	2	0	254.418	2.118	50	30		CEEARP
CC1CC[NH+]([C@@H](CNC(=[NH2+])N(C)C)c2ccccc2)CC1	ZINC000170909456	367444569	/nfs/dbraw/zinc/44/45/69/367444569.db2.gz	HFCJDTRUMNGBDT-INIZCTEOSA-N	2	0	288.439	2.336	50	30		CEEARP
CNC(NCc1ccccc1C[NH+]1CCCCCC1)=[NH+]C	ZINC000097001898	273944525	/nfs/dbraw/zinc/94/45/25/273944525.db2.gz	IMJWXGLYTSQIPW-UHFFFAOYSA-N	2	0	288.439	2.357	50	30		CEEARP
C=CCC(C)(C)C[NH+]1CCC2(CC1)C[N@@H+](C)CCN2C	ZINC000067459716	518685668	/nfs/dbraw/zinc/68/56/68/518685668.db2.gz	UEOKFIAZEPQNQB-UHFFFAOYSA-N	2	0	279.472	2.301	50	30		CEEARP
C[NH+](C)/C=C/C=C/C(=O)CCC(=O)/C=C/C=C/[NH+](C)C	ZINC000038163386	174135292	/nfs/dbraw/zinc/13/52/92/174135292.db2.gz	ZUGLKTTUBGQYJI-UUHARDOTSA-N	2	0	276.380	2.168	50	30		CEEARP
C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=[NH2+])NCc2ccco2)C1	ZINC000069387229	525208030	/nfs/dbraw/zinc/20/80/30/525208030.db2.gz	DRSFJSZSGITUEY-ZIAGYGMSSA-N	2	0	292.427	2.052	50	30		CEEARP
C[NH+]=C(NCC[NH+]1CCCCC1)N[C@H](C)c1cccs1	ZINC000095959604	632350260	/nfs/dbraw/zinc/35/02/60/632350260.db2.gz	DMSIBPQBIDLZKZ-CYBMUJFWSA-N	2	0	294.468	2.460	50	30		CEEARP
CC(C)C[N@@H+]1CC[C@@H](CNC(=[NH2+])N2CCCCCC2)C1	ZINC000097015445	185152346	/nfs/dbraw/zinc/15/23/46/185152346.db2.gz	TVFKSWNISKUVRD-HNNXBMFYSA-N	2	0	280.460	2.155	50	30		CEEARP
CC1CC[NH+](CCCNC(=[NH2+])Nc2ccc(C#N)cc2)CC1	ZINC000072272412	363124688	/nfs/dbraw/zinc/12/46/88/363124688.db2.gz	LGODDGYHXFLSSL-UHFFFAOYSA-N	2	0	299.422	2.407	50	30		CEEARP
C[NH+]=C(NCC[C@H](C)[NH+]1CCCCC1)NCc1ccco1	ZINC000181378593	344506721	/nfs/dbraw/zinc/50/67/21/344506721.db2.gz	PBMWVGUKUDRMKV-AWEZNQCLSA-N	2	0	292.427	2.209	50	30		CEEARP
CC[C@H](C)NC(=[NH2+])NCc1ccccc1C[NH+]1CCCC1	ZINC000058185286	394564752	/nfs/dbraw/zinc/56/47/52/394564752.db2.gz	UCDLGANMHWXREF-AWEZNQCLSA-N	2	0	288.439	2.485	50	30		CEEARP
CC(C)[N@H+](C)CCCCNC(=[NH2+])N1CCCCCC1	ZINC000170666605	344487883	/nfs/dbraw/zinc/48/78/83/344487883.db2.gz	QNXLTJKWWPTGIV-UHFFFAOYSA-N	2	0	268.449	2.298	50	30		CEEARP
CCNC(NCc1ccc(C[NH+]2CCCC2)cc1)=[NH+]CC	ZINC000066242279	394576554	/nfs/dbraw/zinc/57/65/54/394576554.db2.gz	SCJFVURFFKPOBX-UHFFFAOYSA-N	2	0	288.439	2.357	50	30		CEEARP
C=CCOc1ccc(C[NH2+]CC2CC[NH2+]CC2)cc1	ZINC000012343893	361379386	/nfs/dbraw/zinc/37/93/86/361379386.db2.gz	TZDMPBOAYJYZCD-UHFFFAOYSA-N	2	0	260.381	2.341	50	30		CEEARP
CCNC(NCc1ccccc1C[NH+]1CCCC1)=[NH+]CC	ZINC000058405050	362628301	/nfs/dbraw/zinc/62/83/01/362628301.db2.gz	IIKKSGLMOMZYJE-UHFFFAOYSA-N	2	0	288.439	2.357	50	30		CEEARP
CNC(=[NH2+])NC[C@H](c1cccs1)[NH+]1CCC(C)CC1	ZINC000072280325	277005143	/nfs/dbraw/zinc/00/51/43/277005143.db2.gz	PAJHYVXYQQHUDW-GFCCVEGCSA-N	2	0	280.441	2.055	50	30		CEEARP
C[NH+](C)Cc1ccc(CNC(=[NH2+])NC2CCCCC2)cc1	ZINC000071847216	363116477	/nfs/dbraw/zinc/11/64/77/363116477.db2.gz	ZLBWMYOGQIVBLM-UHFFFAOYSA-N	2	0	288.439	2.485	50	30		CEEARP
[NH2+]=C(NCCCC[NH+]1CCCC1)NC1CCCCC1	ZINC000071847236	363116617	/nfs/dbraw/zinc/11/66/17/363116617.db2.gz	UWWWTJNFTPOQIW-UHFFFAOYSA-N	2	0	266.433	2.099	50	30		CEEARP
C[C@@H](C1CC[NH+](Cc2cc(C#N)n(C)c2)CC1)[NH+](C)C	ZINC000077452706	177270591	/nfs/dbraw/zinc/27/05/91/177270591.db2.gz	JSDWFFHFGBKDPZ-ZDUSSCGKSA-N	2	0	274.412	2.059	50	30		CEEARP
CNC(=[NH2+])NCc1ccccc1C[N@@H+]1CCCC[C@@H]1C	ZINC000058304795	362620009	/nfs/dbraw/zinc/62/00/09/362620009.db2.gz	ZRYGWYACSNDWOJ-ZDUSSCGKSA-N	2	0	274.412	2.095	50	30		CEEARP
C[NH+](C)C1(CNC(=[NH2+])Nc2ccccc2F)CCCC1	ZINC000069514437	524035101	/nfs/dbraw/zinc/03/51/01/524035101.db2.gz	RXQAUFICQKHMPP-UHFFFAOYSA-N	2	0	278.375	2.427	50	30		CEEARP
C[C@H]1C[C@H](C)C[NH+](CCCNC(=[NH2+])NCc2ccco2)C1	ZINC000069387225	524881946	/nfs/dbraw/zinc/88/19/46/524881946.db2.gz	DRSFJSZSGITUEY-KBPBESRZSA-N	2	0	292.427	2.052	50	30		CEEARP
N#Cc1ccc(C[NH+]2CCC([C@H]3CC[NH2+]C3)CC2)cc1	ZINC000169783513	395089967	/nfs/dbraw/zinc/08/99/67/395089967.db2.gz	NQUCPOLKPQGXRI-KRWDZBQOSA-N	2	0	269.392	2.380	50	30		CEEARP
CN(C)C(=[NH2+])NCc1ccc(C[NH+]2CCCCCC2)cc1	ZINC000170912119	344492646	/nfs/dbraw/zinc/49/26/46/344492646.db2.gz	ZUOYMLUOTZILIX-UHFFFAOYSA-N	2	0	288.439	2.439	50	30		CEEARP
CC1CC[NH+]([C@H](CNC(=[NH2+])N(C)C)c2ccccc2)CC1	ZINC000170909459	367444610	/nfs/dbraw/zinc/44/46/10/367444610.db2.gz	HFCJDTRUMNGBDT-MRXNPFEDSA-N	2	0	288.439	2.336	50	30		CEEARP
Cc1[nH]c(C[N@H+]2CCC[C@H](CC[NH+](C)C)C2)cc1C#N	ZINC000584889890	344999425	/nfs/dbraw/zinc/99/94/25/344999425.db2.gz	BIDCTQPYJXBURS-CQSZACIVSA-N	2	0	274.412	2.359	50	30		CEEARP
C=CCOc1ccc(C[NH2+]CC2CC[NH2+]CC2)cc1OC	ZINC000040719355	361995183	/nfs/dbraw/zinc/99/51/83/361995183.db2.gz	BBROUEXBDVNBEX-UHFFFAOYSA-N	2	0	290.407	2.349	50	30		CEEARP
Nc1ccccc1/C=[NH+]/CC/[NH+]=C/c1ccccc1N	ZINC000100016698	364538892	/nfs/dbraw/zinc/53/88/92/364538892.db2.gz	ZFIFWHZGMOGXDV-AYKLPDECSA-N	2	0	266.348	2.389	50	30		CEEARP
CC1(C)CC2(CC(C)(C)[NH2+]1)NC1=C(CCCC1=NO)[N+]2=O	ZINC000018286468	280913966	/nfs/dbraw/zinc/91/39/66/280913966.db2.gz	KUIFTWOPQGHNIB-LICLKQGHSA-N	2	0	292.383	2.043	50	30		CEEARP
Cc1[nH]c(C[N@H+]2CCC[C@@H](CC[NH+](C)C)C2)cc1C#N	ZINC000584889889	344999605	/nfs/dbraw/zinc/99/96/05/344999605.db2.gz	BIDCTQPYJXBURS-AWEZNQCLSA-N	2	0	274.412	2.359	50	30		CEEARP
C=CCN1CCC[C@@H]1c1nc(CC2CC[NH+](C)CC2)no1	ZINC000067880571	394581461	/nfs/dbraw/zinc/58/14/61/394581461.db2.gz	SQHLINQETJRENT-CQSZACIVSA-N	2	0	290.411	2.277	50	30		CEEARP
CC[C@H](C)[N@H+](C)CCNC(=[NH2+])Nc1ccc(F)cc1	ZINC000071847273	363116227	/nfs/dbraw/zinc/11/62/27/363116227.db2.gz	JNIIBHVETAIOTN-NSHDSACASA-N	2	0	266.364	2.092	50	30		CEEARP
CNC(=[NH2+])NCc1ccccc1C[N@@H+]1CCCC[C@H]1C	ZINC000058304794	362620565	/nfs/dbraw/zinc/62/05/65/362620565.db2.gz	ZRYGWYACSNDWOJ-CYBMUJFWSA-N	2	0	274.412	2.095	50	30		CEEARP
C=CCC[C@H](O)C[N@@H+](C)C1CC[NH+](C(C)C)CC1	ZINC000095966194	185045367	/nfs/dbraw/zinc/04/53/67/185045367.db2.gz	VSQSUYOFOSFJTE-HNNXBMFYSA-N	2	0	254.418	2.118	50	30		CEEARP
CNC(NCc1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1)=[NH+]C	ZINC000057887925	362600792	/nfs/dbraw/zinc/60/07/92/362600792.db2.gz	METLRWNPROJEPJ-CQSZACIVSA-N	2	0	288.439	2.213	50	30		CEEARP
CCCCCCCCCCNC1=[NH+]CCN1C1=[NH+]CCN1	ZINC000097973094	528122757	/nfs/dbraw/zinc/12/27/57/528122757.db2.gz	NOPZMUXOAIFRHF-UHFFFAOYSA-N	2	0	293.459	2.348	50	30		CEEARP
CCC[NH+]1CCC(CNC(NCc2ccco2)=[NH+]C)CC1	ZINC000075582788	343857908	/nfs/dbraw/zinc/85/79/08/343857908.db2.gz	QDXHZRPGYPLHCQ-UHFFFAOYSA-N	2	0	292.427	2.067	50	30		CEEARP
CCN(CC)C(=[NH2+])NCC1([NH+]2CCSCC2)CCCC1	ZINC000252497696	344639754	/nfs/dbraw/zinc/63/97/54/344639754.db2.gz	QNHZJVQXHHQLNV-UHFFFAOYSA-N	2	0	298.500	2.005	50	30		CEEARP
CC[NH2+]CC1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000113655947	364908186	/nfs/dbraw/zinc/90/81/86/364908186.db2.gz	QFTOWQYUUKMROR-UHFFFAOYSA-N	2	0	257.381	2.380	50	30		CEEARP
C[NH+]=C(NCC[NH+]1CCCCC1)N[C@@H](C)c1cccs1	ZINC000095959603	632350391	/nfs/dbraw/zinc/35/03/91/632350391.db2.gz	DMSIBPQBIDLZKZ-ZDUSSCGKSA-N	2	0	294.468	2.460	50	30		CEEARP