smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[n+]1cc2cc3c(cc2c2cc(O)ccc21)OCO3	ZINC000095584723	185013368	/nfs/dbraw/zinc/01/33/68/185013368.db2.gz	IRNGFYIJLBWPBA-UHFFFAOYSA-O	1	0	254.265	2.252	1	5		CEBFRO
O=C(CCN1CC[N+]2(CCCC2)CC1)c1ccsc1	ZINC000029331970	717118296	/nfs/dbraw/zinc/11/82/96/717118296.db2.gz	ZPCVLVCHBFGGBL-UHFFFAOYSA-N	1	0	279.429	2.247	1	5		CEBFRO
COc1cc(C(=O)C[C@@H]2CCC[N+]2(C)C)ccc1O	ZINC000049054452	717130119	/nfs/dbraw/zinc/13/01/19/717130119.db2.gz	KMFMDBAYGMIWCI-LBPRGKRZSA-O	1	0	264.345	2.212	1	5		CEBFRO
C[C@@H]([NH2+]C(C)(C)C)[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000027657320	171527812	/nfs/dbraw/zinc/52/78/12/171527812.db2.gz	DJQTWUWNXRIUCF-SKDRFNHKSA-N	1	0	252.314	2.405	1	5		CEBFRO
C[C@H]1C[N+]2(CCN(Cc3ccccc3)CC2)C[C@H](C)O1	ZINC000028961837	171582051	/nfs/dbraw/zinc/58/20/51/171582051.db2.gz	HUCQXMZSXMXHNY-HOTGVXAUSA-N	1	0	275.416	2.126	1	5		CEBFRO
C[N+](C)(C)CCN1C(=O)c2cccc3cccc(c32)C1=O	ZINC000028639791	717115944	/nfs/dbraw/zinc/11/59/44/717115944.db2.gz	BFAUKBVNCVJCRO-UHFFFAOYSA-N	1	0	283.351	2.142	1	5		CEBFRO
C[N+]1([O-])CCN2c3ncccc3Cc3ccccc3[C@H]2C1	ZINC000022064224	717113122	/nfs/dbraw/zinc/11/31/22/717113122.db2.gz	GAFCUVMEBFTFQJ-QRIPLOBPSA-N	1	0	281.359	2.492	1	5	world	CEBFRO
C[N+]1(C)C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1	ZINC000034987130	717125147	/nfs/dbraw/zinc/12/51/47/717125147.db2.gz	AKMKIDQMKPFYDJ-GJZGRUSLSA-N	1	0	281.383	2.181	1	5	in-vitro	CEBFRO
C[N+](C)(C)C[C@H]1O[C@H]1COC(=O)Nc1ccc(Cl)cc1	ZINC000169336770	717156017	/nfs/dbraw/zinc/15/60/17/717156017.db2.gz	OSQYDJVFKICMJW-OLZOCXBDSA-O	1	0	299.778	2.362	1	5		CEBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@]1(CC(Br)=NO1)C2	ZINC000103043563	185804291	/nfs/dbraw/zinc/80/42/91/185804291.db2.gz	CPOWZCFUOBJQAI-DOFRTFSJSA-N	1	0	274.182	2.255	1	5		CEBFRO
O=[N+]([O-])c1cccc(N2CC[N+]3(CCCC3)CC2)c1	ZINC000028961646	717116401	/nfs/dbraw/zinc/11/64/01/717116401.db2.gz	WLTQAPUNAUKBLN-UHFFFAOYSA-N	1	0	262.333	2.025	1	5		CEBFRO
COc1cc(C(=O)C[C@H]2CCC[N+]2(C)C)ccc1O	ZINC000049054449	717129753	/nfs/dbraw/zinc/12/97/53/717129753.db2.gz	KMFMDBAYGMIWCI-GFCCVEGCSA-O	1	0	264.345	2.212	1	5		CEBFRO
O=[N+]([O-])c1ccc(N2CC[N+]3(CCCC3)CC2)cc1	ZINC000028961654	717116273	/nfs/dbraw/zinc/11/62/73/717116273.db2.gz	PGIHXQZIUCCUGU-UHFFFAOYSA-N	1	0	262.333	2.025	1	5		CEBFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc([N+](C)(C)C)cc1	ZINC000013212471	717106742	/nfs/dbraw/zinc/10/67/42/717106742.db2.gz	PLCXBLRQUFVBKB-UHFFFAOYSA-N	1	0	272.376	2.067	1	5		CEBFRO
C[N+]12C=C(c3ccc(N4CCOCC4)nc3)C(CC1)CC2	ZINC000045302142	717129819	/nfs/dbraw/zinc/12/98/19/717129819.db2.gz	ICLLDMWVZKTABT-UHFFFAOYSA-N	1	0	286.399	2.129	1	5		CEBFRO
CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2[NH2+]CC[C@H]21	ZINC000073140074	176454781	/nfs/dbraw/zinc/45/47/81/176454781.db2.gz	ZXCBUKTZCUHDAO-SWHYSGLUSA-N	1	0	291.351	2.058	1	5		CEBFRO
C[N+](C)(C)C[C@H]1O[C@@H]1COC(=O)Nc1ccc(Cl)cc1	ZINC000169336772	717155779	/nfs/dbraw/zinc/15/57/79/717155779.db2.gz	OSQYDJVFKICMJW-CHWSQXEVSA-O	1	0	299.778	2.362	1	5		CEBFRO
COc1ccc(C(=O)[C@H](N=O)SCC[N+](C)(C)C)cc1	ZINC000169713415	717157197	/nfs/dbraw/zinc/15/71/97/717157197.db2.gz	XCJWHBXMHHYYEO-CQSZACIVSA-N	1	0	297.400	2.410	1	5		CEBFRO
C[C@H]([NH2+]C(C)(C)C)[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000027657322	171527695	/nfs/dbraw/zinc/52/76/95/171527695.db2.gz	DJQTWUWNXRIUCF-CABZTGNLSA-N	1	0	252.314	2.405	1	5		CEBFRO
COc1nn(CC[NH+]2CCCC2)c2ccc([N+](=O)[O-])cc21	ZINC000045348524	175361587	/nfs/dbraw/zinc/36/15/87/175361587.db2.gz	XNHKJZBNXUYXEJ-UHFFFAOYSA-N	1	0	290.323	2.049	1	5		CEBFRO
C[C@@H]1C[N+]2(CCN(CCc3ccccc3)CC2)C[C@H](C)O1	ZINC000028961754	717116310	/nfs/dbraw/zinc/11/63/10/717116310.db2.gz	MIUCUOYKIMCQKO-CALCHBBNSA-N	1	0	289.443	2.169	1	5		CEBFRO
C[N+]12CCC(CC1)[C@](O)(c1cc3ccccc3o1)C2	ZINC000013740331	717109110	/nfs/dbraw/zinc/10/91/10/717109110.db2.gz	IJBJMRWHZVNETN-PWZRNIHTSA-N	1	0	258.341	2.491	1	5		CEBFRO
C[C@H]1C[N+]2(CCN(CCc3ccccc3)CC2)C[C@H](C)O1	ZINC000028961760	717116407	/nfs/dbraw/zinc/11/64/07/717116407.db2.gz	MIUCUOYKIMCQKO-IRXDYDNUSA-N	1	0	289.443	2.169	1	5		CEBFRO
C[N+]1(C)C[C@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1	ZINC000034987229	717125272	/nfs/dbraw/zinc/12/52/72/717125272.db2.gz	GLPBEHOXCUWLMQ-IYBDPMFKSA-N	1	0	295.410	2.286	1	5		CEBFRO
c1cnc2nc3ccc4ccc(C5=[NH+]CCN5)cc4n3c2c1	ZINC000072106727	176316339	/nfs/dbraw/zinc/31/63/39/176316339.db2.gz	BPBZZTLKLNQUCG-UHFFFAOYSA-N	1	0	287.326	2.386	1	5		CEBFRO
CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@H]3C[N+](C)(C)[C@@H]2[C@@]31C	ZINC000085530156	290838993	/nfs/dbraw/zinc/83/89/93/290838993.db2.gz	XITUOQWHYLFVNO-NLCRBZRQSA-N	1	0	278.416	2.305	1	5	biogenic,in-vitro	CEBFRO
COc1cc2c(c(OC)c1OC)[C@H](C)[N+](C)(C)CC2	ZINC000004566049	717098525	/nfs/dbraw/zinc/09/85/25/717098525.db2.gz	XDMNETPYVUWIJJ-JTQLQIEISA-N	1	0	266.361	2.406	1	5		CEBFRO
C[C@@H]1C[N+]2(CCN(Cc3ccccc3)CC2)C[C@H](C)O1	ZINC000028961830	717116355	/nfs/dbraw/zinc/11/63/55/717116355.db2.gz	HUCQXMZSXMXHNY-IYBDPMFKSA-N	1	0	275.416	2.126	1	5		CEBFRO
CC(C)CCCC[C@H](O)CNC(=O)CCC[N+](C)(C)C	ZINC000049785020	717130496	/nfs/dbraw/zinc/13/04/96/717130496.db2.gz	DSAKFXIDXPKVSG-HNNXBMFYSA-O	1	0	287.468	2.166	1	5		CEBFRO
COc1ccc2c3cc(CO)ccc3[n+](C)cc2c1OC	ZINC000040973720	174443563	/nfs/dbraw/zinc/44/35/63/174443563.db2.gz	QBHJTSNVUACDMT-UHFFFAOYSA-N	1	0	284.335	2.327	1	5		CEBFRO
CC1(C)C(=O)N(CCCCC[N+](C)(C)C)C(=O)N1Cl	ZINC000069061721	520239478	/nfs/dbraw/zinc/23/94/78/520239478.db2.gz	YCUYFOHXBWCEOF-UHFFFAOYSA-N	1	0	290.815	2.060	1	5		CEBFRO
CCCC[C@@H](CC)[C@@H]1OC[C@@H](C[N+]2(C)CCOCC2)O1	ZINC000013496310	717108375	/nfs/dbraw/zinc/10/83/75/717108375.db2.gz	PFBYGNWQTPOBMO-BZUAXINKSA-N	1	0	286.436	2.421	1	5		CEBFRO
O=C1N[N+]2(CCCCCC2)c2ccc([N+](=O)[O-])cc21	ZINC000084654156	717135867	/nfs/dbraw/zinc/13/58/67/717135867.db2.gz	IHDICEJPZXEUAN-UHFFFAOYSA-O	1	0	262.289	2.135	1	5		CEBFRO
C[N+]12CCC(CC1)[C@@](O)(c1cc3ccccc3o1)C2	ZINC000013740330	717109450	/nfs/dbraw/zinc/10/94/50/717109450.db2.gz	IJBJMRWHZVNETN-BLDCVEFLSA-N	1	0	258.341	2.491	1	5		CEBFRO
O=[N+]([O-])c1cccc(OC[C@@H]2CC3CC[NH+]2CC3)c1	ZINC000103293391	185827037	/nfs/dbraw/zinc/82/70/37/185827037.db2.gz	XQZOCCXVRTXGTP-ZDUSSCGKSA-N	1	0	262.309	2.458	1	5		CEBFRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2	ZINC000012503153	717106830	/nfs/dbraw/zinc/10/68/30/717106830.db2.gz	WKWOJBUWWZTUQV-QXULXFAOSA-N	1	0	290.383	2.033	1	5	world	CEBFRO
CC(C)[NH2+][C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O	ZINC000029343110	171595085	/nfs/dbraw/zinc/59/50/85/171595085.db2.gz	QDAOKPLENAXFPO-OLZOCXBDSA-N	1	0	280.324	2.166	1	5		CEBFRO
CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C[N+](C)(C)[C@H]2[C@@]31C	ZINC000238784232	717163670	/nfs/dbraw/zinc/16/36/70/717163670.db2.gz	XITUOQWHYLFVNO-HFWZRJBFSA-N	1	0	278.416	2.305	1	5		CEBFRO
C[C@H]1C[C@@H]2C[C@@H](O)C3=CCC[N+]4(C)CCC[C@@]32[C@]4(O)C1	ZINC000238764258	717163282	/nfs/dbraw/zinc/16/32/82/717163282.db2.gz	DDBTYFZRLHDYHA-CSOACJJASA-N	1	0	278.416	2.043	1	5		CEBFRO
CC[N+](C)(C)CCOc1ccc(Br)nc1	ZINC000013537758	717108588	/nfs/dbraw/zinc/10/85/88/717108588.db2.gz	ZWYLWTQRJOYNDK-UHFFFAOYSA-N	1	0	274.182	2.319	1	5		CEBFRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1ccco1)C2	ZINC000013635180	717109167	/nfs/dbraw/zinc/10/91/67/717109167.db2.gz	IYJCPWYAJVDLMI-FOSCPWQOSA-N	1	0	250.318	2.206	1	5		CEBFRO
COc1cc2c(c3c1OCO3)[C@H](C)[N+](C)(C)CC2	ZINC000013360220	717107779	/nfs/dbraw/zinc/10/77/79/717107779.db2.gz	BQONZDTVWUVUOK-VIFPVBQESA-N	1	0	250.318	2.117	1	5		CEBFRO
C[N+]1(COC(=O)C2(c3ccccc3)CC2)CCCC1	ZINC000027548368	717114780	/nfs/dbraw/zinc/11/47/80/717114780.db2.gz	OVLNLJPNLYHNPY-UHFFFAOYSA-N	1	0	260.357	2.459	1	5		CEBFRO
O=C(CCN1CC[N+]2(CCCC2)CC1)c1ccccc1	ZINC000029335108	717118534	/nfs/dbraw/zinc/11/85/34/717118534.db2.gz	HGWSFORZYIOXQE-UHFFFAOYSA-N	1	0	273.400	2.186	1	5		CEBFRO
CC(C)CCCC[C@@H](O)CNC(=O)CCC[N+](C)(C)C	ZINC000049785021	717130302	/nfs/dbraw/zinc/13/03/02/717130302.db2.gz	DSAKFXIDXPKVSG-OAHLLOKOSA-O	1	0	287.468	2.166	1	5		CEBFRO
CC1(C)N(O)C(c2ccc([N+](=O)[O-])cc2)[N+](=O)C1(C)C	ZINC000002556918	169808370	/nfs/dbraw/zinc/80/83/70/169808370.db2.gz	XQHROFHGSANMDN-UHFFFAOYSA-N	1	0	279.296	2.114	1	5		CEBFRO
CC[NH+](CC)CCn1nc(OC)c2cc([N+](=O)[O-])ccc21	ZINC000045339989	175361263	/nfs/dbraw/zinc/36/12/63/175361263.db2.gz	QVJJGUNXMLWVBR-UHFFFAOYSA-N	1	0	292.339	2.295	1	5		CEBFRO
C[N+](C)(C)CCc1ccc(O)c(Br)c1	ZINC000013351916	717107990	/nfs/dbraw/zinc/10/79/90/717107990.db2.gz	ZMDXAPFQRYVLBG-UHFFFAOYSA-O	1	0	259.167	2.403	1	5		CEBFRO
C[N+]1(C)C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1	ZINC000034987131	171914305	/nfs/dbraw/zinc/91/43/05/171914305.db2.gz	AKMKIDQMKPFYDJ-HUUCEWRRSA-N	1	0	281.383	2.181	1	5	in-vitro	CEBFRO
CC1(C)Oc2cc([N+](=O)[O-])ccc2[C@H]([NH+]2CCCC2)[C@@H]1O	ZINC000040466038	174275191	/nfs/dbraw/zinc/27/51/91/174275191.db2.gz	QDUAMNFOOBFKSR-KBPBESRZSA-N	1	0	292.335	2.264	1	5		CEBFRO
Cc1ccc(C(=O)CCN2CC[N+]3(CCCC3)CC2)cc1	ZINC000029331975	717118468	/nfs/dbraw/zinc/11/84/68/717118468.db2.gz	HMRTWVCQHRTEDI-UHFFFAOYSA-N	1	0	287.427	2.494	1	5		CEBFRO
C[C@@H]1C[N+]2(CCN(CCc3ccccc3)CC2)C[C@@H](C)O1	ZINC000028961750	717116165	/nfs/dbraw/zinc/11/61/65/717116165.db2.gz	MIUCUOYKIMCQKO-IAGOWNOFSA-N	1	0	289.443	2.169	1	5		CEBFRO
Cn1cc(-c2noc(C[N+](C)(C)C)n2)c2ccccc21	ZINC000000012013	717087646	/nfs/dbraw/zinc/08/76/46/717087646.db2.gz	MYABMFRGADJNNS-UHFFFAOYSA-N	1	0	271.344	2.435	1	5		CEBFRO
C[n+]1cccc2c1nc1ccc3cc([N+](=O)[O-])ccc3n12	ZINC000072104689	176315681	/nfs/dbraw/zinc/31/56/81/176315681.db2.gz	MEIDBSBTUXTSPG-UHFFFAOYSA-N	1	0	279.279	2.373	1	5		CEBFRO
CCCC[C@@H](CC)[C@H]1OC[C@@H](C[N+]2(C)CCOCC2)O1	ZINC000013496314	717108538	/nfs/dbraw/zinc/10/85/38/717108538.db2.gz	PFBYGNWQTPOBMO-OAGGEKHMSA-N	1	0	286.436	2.421	1	5		CEBFRO
C[N+]1(C)C[C@@H]2CCC[N@@H+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23	ZINC000072105433	176316303	/nfs/dbraw/zinc/31/63/03/176316303.db2.gz	KPOHZKKPTZBYEU-HWMZRRJGSA-O	1	0	295.447	2.191	1	5		CEBFRO
C[C@@H]1C[N+]2(CCN(Cc3ccccc3)CC2)C[C@@H](C)O1	ZINC000028961825	717116201	/nfs/dbraw/zinc/11/62/01/717116201.db2.gz	HUCQXMZSXMXHNY-HZPDHXFCSA-N	1	0	275.416	2.126	1	5		CEBFRO
Cc1ccc(CS(=O)(=O)CCC[N+](C)(C)C)cc1	ZINC000103249172	717146517	/nfs/dbraw/zinc/14/65/17/717146517.db2.gz	UDFBZKGQLJIOBL-UHFFFAOYSA-N	1	0	270.418	2.006	1	5		CEBFRO
Cc1ccc(CS(=O)(=O)CC[N+]2(C)CCCC2)cc1	ZINC000103249142	717146664	/nfs/dbraw/zinc/14/66/64/717146664.db2.gz	XJXYBJFMIFMWQW-UHFFFAOYSA-N	1	0	282.429	2.150	1	5		CEBFRO
COc1ccc(C2C(=O)c3ccc([N+](=O)[O-])cc3[N+]2=O)cc1	ZINC000045291481	175353895	/nfs/dbraw/zinc/35/38/95/175353895.db2.gz	XBXXLZBNECCWAJ-UHFFFAOYSA-N	1	0	298.254	2.431	1	5		CEBFRO
COc1ccc(C(=O)[C@@H](N=O)SCC[N+](C)(C)C)cc1	ZINC000169713414	717157028	/nfs/dbraw/zinc/15/70/28/717157028.db2.gz	XCJWHBXMHHYYEO-AWEZNQCLSA-N	1	0	297.400	2.410	1	5		CEBFRO
CCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	ZINC000026981092	717114262	/nfs/dbraw/zinc/11/42/62/717114262.db2.gz	IHZLESQNAKFLCI-UHFFFAOYSA-N	1	0	275.372	2.159	1	5		CEBFRO