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@@](O)(C(=O)OCC1=CCC[N@@H+](C)C1)c1ccccc1	ZINC000005601276	170118170	/nfs/dbraw/zinc/11/81/70/170118170.db2.gz	QQAMIRKRUWLITC-SFHVURJKSA-N	1	1	299.370	1.703	1	30		CDEFMO
COc1ccc(OC)c(CC#Cc2c(C)[nH+]c(N)nc2N)c1	ZINC000040423229	174258276	/nfs/dbraw/zinc/25/82/76/174258276.db2.gz	OEYXETAXVXPYMF-UHFFFAOYSA-N	1	1	298.346	1.561	1	30		CDEFMO
CC#C[C@@](O)(C(=O)O[C@H]1CC[N@@H+](C)C1)c1ccccc1	ZINC000005194586	170075378	/nfs/dbraw/zinc/07/53/78/170075378.db2.gz	MWQQUDKRJVZOJN-HOCLYGCPSA-N	1	1	273.332	1.145	1	30		CDEFMO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000013551127	560219761	/nfs/dbraw/zinc/21/97/61/560219761.db2.gz	XYYVYLMBEZUESM-VVDPLQPHSA-N	1	1	297.354	1.709	1	30	in-vitro	CDEFMO
C=C(C)C[N@@H+]1Cc2cccc3c2[C@](O)(C[C@@H]1C)C(=O)N3	ZINC000006495285	170207139	/nfs/dbraw/zinc/20/71/39/170207139.db2.gz	HHFCEHFUHAQKOH-MEDUHNTESA-N	1	1	272.348	1.997	1	30		CDEFMO
CCCCCC[C@H]([NH3+])C(=O)N([O-])CC[N+](C)(C)C	ZINC000064560802	717132720	/nfs/dbraw/zinc/13/27/20/717132720.db2.gz	CPQBXFLJDQBWMH-LBPRGKRZSA-N	1	1	260.402	1.208	1	30		CDEFMO
CC#C[C@](O)(C(=O)O[C@H]1CCC[N@@H+](C)C1)C1=CC=CCC1	ZINC000005601245	170118259	/nfs/dbraw/zinc/11/82/59/170118259.db2.gz	OJQQONOUYPXIHS-DOTOQJQBSA-N	1	1	289.375	1.655	1	30		CDEFMO
C=C(C)C[N@@H+]1Cc2cccc3c2[C@](O)(C[C@H]1C)C(=O)N3	ZINC000006488664	170205299	/nfs/dbraw/zinc/20/52/99/170205299.db2.gz	HHFCEHFUHAQKOH-BDJLRTHQSA-N	1	1	272.348	1.997	1	30		CDEFMO
NS(=O)(=O)c1ccc(C/[NH+]=C/c2ccccc2)cc1	ZINC000045318335	175358914	/nfs/dbraw/zinc/35/89/14/175358914.db2.gz	IUUNKBLBYPIGMX-MHWRWJLKSA-N	1	1	274.345	1.953	1	30	in-vivo	CDEFMO
CCCCCC[C@@H]([NH3+])C(=O)N([O-])CC[N+](C)(C)C	ZINC000064560804	717132488	/nfs/dbraw/zinc/13/24/88/717132488.db2.gz	CPQBXFLJDQBWMH-GFCCVEGCSA-N	1	1	260.402	1.208	1	30		CDEFMO
C=C(C)C[N@@H+]1Cc2cccc3c2[C@@](O)(C[C@H]1C)C(=O)N3	ZINC000006488623	170205503	/nfs/dbraw/zinc/20/55/03/170205503.db2.gz	HHFCEHFUHAQKOH-BZNIZROVSA-N	1	1	272.348	1.997	1	30		CDEFMO
C[N@@H+](CCO)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000096941836	185133814	/nfs/dbraw/zinc/13/38/14/185133814.db2.gz	BUDHHNJXPSJFIP-UONOGXRCSA-N	1	1	276.336	1.055	1	30		CDEFMO
CCCCCCC[N@@H+]1CCC(=O)N(CCO)CC1	ZINC000038143081	174134366	/nfs/dbraw/zinc/13/43/66/174134366.db2.gz	MDVJKSRNOPGNQN-UHFFFAOYSA-N	1	1	256.390	1.483	3	30		CDEFMO
CN(C)c1cccc(-c2csc(NC(N)=[NH2+])n2)c1	ZINC000027635631	171525166	/nfs/dbraw/zinc/52/51/66/171525166.db2.gz	IYZQLBUWRIONKY-UHFFFAOYSA-N	1	1	261.354	1.781	1	30		CDEFMO
NC(=[NH2+])NN=CC(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000045168010	175319373	/nfs/dbraw/zinc/31/93/73/175319373.db2.gz	BCJCXCJVGYRXAD-CPSFFCFKSA-N	1	1	274.111	1.401	1	30		CDEFMO
C(#Cc1cccnc1)CC[NH+]1CCN(c2ncccn2)CC1	ZINC000052604070	518368856	/nfs/dbraw/zinc/36/88/56/518368856.db2.gz	RMIQBLNIGZBTHS-UHFFFAOYSA-N	1	1	293.374	1.435	1	30		CDEFMO
[NH2+]=C(NCCc1c[nH]c2ccccc12)c1cnccn1	ZINC000049112279	526800849	/nfs/dbraw/zinc/80/08/49/526800849.db2.gz	RFHBFLKHUXPMEI-UHFFFAOYSA-N	1	1	265.320	1.906	1	30		CDEFMO
CC(C)OC(=O)[C@H](C)NC=CC=[NH+][C@@H](C)C(=O)OC(C)C	ZINC000045349239	175361854	/nfs/dbraw/zinc/36/18/54/175361854.db2.gz	AMAONMGNNPUCPS-NVHZGOGASA-N	1	1	298.383	1.841	1	30		CDEFMO
CC(C)([NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccco1	ZINC000040401672	581095177	/nfs/dbraw/zinc/09/51/77/581095177.db2.gz	SCKKSARPUHVJHJ-QWRGUYRKSA-N	1	1	279.315	1.567	1	30		CDEFMO
CCC[C@H]([NH2+]C[C@@H](N)CS)C(=O)NCc1ccccc1	ZINC000038311871	174139636	/nfs/dbraw/zinc/13/96/36/174139636.db2.gz	RUNORHGNZGGWDP-KGLIPLIRSA-N	1	1	295.452	1.318	1	30		CDEFMO
C/C(=N/[O-])C(=O)C(C[NH+]1CCCCC1)C[NH+]1CCCCC1	ZINC000012379009	275401302	/nfs/dbraw/zinc/40/13/02/275401302.db2.gz	DIOOSUUGLJQHEO-VKAVYKQESA-N	1	1	295.427	1.994	1	30		CDEFMO
CC#C[C@@](O)(C(=O)O[C@H]1CCC[N@@H+](C)C1)C1=CC=CCC1	ZINC000005601263	170118189	/nfs/dbraw/zinc/11/81/89/170118189.db2.gz	OJQQONOUYPXIHS-RDJZCZTQSA-N	1	1	289.375	1.655	1	30		CDEFMO
CC#C[C@](O)(C(=O)O[C@H]1CC[N@@H+](C)C1)c1ccccc1	ZINC000005194502	170075523	/nfs/dbraw/zinc/07/55/23/170075523.db2.gz	MWQQUDKRJVZOJN-GOEBONIOSA-N	1	1	273.332	1.145	1	30		CDEFMO
CC(=NNC(N)=[NH2+])C(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000045167318	175319306	/nfs/dbraw/zinc/31/93/06/175319306.db2.gz	GVDPJKZRQZVJBC-BNCCVWRVSA-N	1	1	288.138	1.791	1	30		CDEFMO
CC(C)([NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccccn1	ZINC000040896389	581095175	/nfs/dbraw/zinc/09/51/75/581095175.db2.gz	GSLSWBGMFHKOFM-RYUDHWBXSA-N	1	1	290.342	1.369	1	30		CDEFMO
C[N@H+]1[C@@H]2CC(OC(=O)c3c[nH]c4ccccc43)C[C@H]1[C@@H]1O[C@@H]12	ZINC000038689567	174152315	/nfs/dbraw/zinc/15/23/15/174152315.db2.gz	NVYPANNIKFKQTB-QAXBPBEHSA-N	1	1	298.342	1.937	1	30		CDEFMO
C[N@@H+]1[C@@H]2CC(OC(=O)c3c[nH]c4ccccc43)C[C@H]1[C@@H]1O[C@@H]12	ZINC000038689567	174152318	/nfs/dbraw/zinc/15/23/18/174152318.db2.gz	NVYPANNIKFKQTB-QAXBPBEHSA-N	1	1	298.342	1.937	1	30		CDEFMO
CCC[N@H+]1Cc2cccc3c2n(c(=O)n3CC#N)C[C@H]1C	ZINC000006380302	170196341	/nfs/dbraw/zinc/19/63/41/170196341.db2.gz	FAOJYYOIQSZWMA-GFCCVEGCSA-N	1	1	284.363	1.941	1	30		CDEFMO
c1c2c(cc3c1C[N@@H+]1CCC4=C[C@H]5O[C@H]5[C@@H]3[C@@H]41)OCO2	ZINC000045299604	175355179	/nfs/dbraw/zinc/35/51/79/175355179.db2.gz	SXCATXRKRRTVTM-QKPAOTATSA-N	1	1	269.300	1.794	1	30		CDEFMO
C=C(C)C[N@@H+]1Cc2cccc3c2[C@@](O)(C[C@@H]1C)C(=O)N3	ZINC000006495263	170207071	/nfs/dbraw/zinc/20/70/71/170207071.db2.gz	HHFCEHFUHAQKOH-ZBEGNZNMSA-N	1	1	272.348	1.997	1	30		CDEFMO
C=CC[NH+]1CCN(c2nc3ncccc3cc2C#N)CC1	ZINC000028387380	136464712	/nfs/dbraw/zinc/46/47/12/136464712.db2.gz	FKVCNNHUDPBWCT-UHFFFAOYSA-N	1	1	279.347	1.809	1	30		CDEFMO
C/C(=N/NC(=S)N1CCC[N@H+](C)CC1)c1ccccn1	ZINC000038821189	174156510	/nfs/dbraw/zinc/15/65/10/174156510.db2.gz	QVSKEZJLRMKXTC-VBKFSLOCSA-N	1	1	291.424	1.318	1	30		CDEFMO
CCCCCCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C	ZINC000043628278	175081842	/nfs/dbraw/zinc/08/18/42/175081842.db2.gz	YWLQOSOXTXXELM-QKPAOTATSA-N	1	1	287.444	1.914	1	30		CDEFMO
CCCCCCCC[N@@H+]1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1	ZINC000072177694	176334389	/nfs/dbraw/zinc/33/43/89/176334389.db2.gz	QXNCAZOGNOJFMA-ZNMIVQPWSA-N	1	1	289.416	1.373	1	30		CDEFMO
Clc1cc(C=NNC2=[NH+]CCN2)cc(Cl)n1	ZINC000061688118	526924866	/nfs/dbraw/zinc/92/48/66/526924866.db2.gz	CLJRHBJTNCVLCV-RZNTYIFUSA-N	1	1	258.112	1.271	3	30		CDEFMO
NS(=O)(=O)c1ccc(C/[NH+]=C/c2ccc(O)cc2)cc1	ZINC000045245096	175336271	/nfs/dbraw/zinc/33/62/71/175336271.db2.gz	IIGZDWCFZBLSSI-CXUHLZMHSA-N	1	1	290.344	1.659	1	30		CDEFMO
C#Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CC[NH2+]C[C@@H]21	ZINC000036270523	172564954	/nfs/dbraw/zinc/56/49/54/172564954.db2.gz	NJEJBZZKHLSYTJ-NSHDSACASA-N	1	1	280.249	1.787	1	30		CDEFMO
CC#C[C@@](O)(C(=O)O[C@@H]1CC[N@@H+](C)C1)c1ccccc1	ZINC000005194569	170075315	/nfs/dbraw/zinc/07/53/15/170075315.db2.gz	MWQQUDKRJVZOJN-ZBFHGGJFSA-N	1	1	273.332	1.145	1	30		CDEFMO
CC#C[C@@](O)(C(=O)O[C@@H]1CCC[N@@H+](C)C1)C1=CC=CCC1	ZINC000005601262	170117968	/nfs/dbraw/zinc/11/79/68/170117968.db2.gz	OJQQONOUYPXIHS-WBVHZDCISA-N	1	1	289.375	1.655	1	30		CDEFMO
C[C@H]1C[C@H](O)CC2=C1C(=O)[C@H]1[C@@H]3CCC[N@H+]3CC[C@H]1O2	ZINC000015263412	170661021	/nfs/dbraw/zinc/66/10/21/170661021.db2.gz	WNDBXOYUMYCREE-NAYUARGSSA-N	1	1	277.364	1.484	1	30	in-vivo	CDEFMO
CCC[N@H+]1Cc2cccc3c2n(c(=O)n3CC#N)C[C@@H]1C	ZINC000006380300	170196382	/nfs/dbraw/zinc/19/63/82/170196382.db2.gz	FAOJYYOIQSZWMA-LBPRGKRZSA-N	1	1	284.363	1.941	1	30		CDEFMO