smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+]C[C@H](C)CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2CC1	ZINC000085630781	291137114	/nfs/dbraw/zinc/13/71/14/291137114.db2.gz	QHAXGIFJVNYPPV-MRXNPFEDSA-N	1	1	387.520	4.065	1	30	biogenic,in-vitro	GIEFMO
CC(C)(C)OC(=O)NC1CC[NH+]([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1	ZINC000072102289	205303667	/nfs/dbraw/zinc/30/36/67/205303667.db2.gz	OJOGEPPGWATWDE-NRFANRHFSA-N	1	1	392.503	4.032	1	30		GIEFMO
C[N@@H+]1CCc2c(c3cc(C(C)(C)C)ccc3n2Cc2ccc(C(=O)NO)cc2)C1	ZINC000084596158	205395503	/nfs/dbraw/zinc/39/55/03/205395503.db2.gz	DUAKPHBKVJHHKA-UHFFFAOYSA-N	1	1	391.515	4.094	1	30		GIEFMO
C[N@H+]1CCc2c(c3cc(C(C)(C)C)ccc3n2Cc2ccc(C(=O)NO)cc2)C1	ZINC000084596158	205395507	/nfs/dbraw/zinc/39/55/07/205395507.db2.gz	DUAKPHBKVJHHKA-UHFFFAOYSA-N	1	1	391.515	4.094	1	30		GIEFMO
CCCCCCCCNC1=[NH+]C(C)(C)N=C(NCc2ccc(Cl)cc2)N1	ZINC000049867237	205130851	/nfs/dbraw/zinc/13/08/51/205130851.db2.gz	TWFYQJUATOXDBT-UHFFFAOYSA-N	1	1	377.964	4.431	1	30		GIEFMO
COc1cc(-c2cc(C)cc(C)c2)cc([C@H](C)C#Cc2c(C)[nH+]c(N)nc2N)c1	ZINC000045299600	206195434	/nfs/dbraw/zinc/19/54/34/206195434.db2.gz	ATFDKOLABYIYCC-MRXNPFEDSA-N	1	1	386.499	4.397	1	30		GIEFMO
N#Cc1ccc(C[N@@H+]2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1	ZINC000003955774	204022787	/nfs/dbraw/zinc/02/27/87/204022787.db2.gz	GUKBUJLDXORZQN-UHFFFAOYSA-N	1	1	389.499	4.435	1	30		GIEFMO
O=C(/C=C/c1ccc(C[N@H+]2CCC[C@H](c3c[nH]c4ccccc43)C2)cc1)NO	ZINC000049069725	205125024	/nfs/dbraw/zinc/12/50/24/205125024.db2.gz	ULWWEFQRNUGZPN-CVTTXWKISA-N	1	1	375.472	4.066	1	30		GIEFMO
C[C@@H]1CC=C(c2cc(C3CC[NH2+]CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	ZINC000029046732	581094947	/nfs/dbraw/zinc/09/49/47/581094947.db2.gz	NRRNXHWXRHOSFE-OAHLLOKOSA-N	1	1	389.503	4.204	1	30		GIEFMO
C=CC[N@H+](C)Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1	ZINC000013602079	206246416	/nfs/dbraw/zinc/24/64/16/206246416.db2.gz	PKPFOKUGGNZCHJ-XMMPIXPASA-N	1	1	397.515	4.409	1	30		GIEFMO
COc1cc(OC)c(C2CC[NH+](C)CC2)c(O)c1C(=O)/C=C/c1ccccc1C	ZINC000028871180	207348987	/nfs/dbraw/zinc/34/89/87/207348987.db2.gz	WJNVTCDOZFGINI-MDZDMXLPSA-N	1	1	395.499	4.423	1	30		GIEFMO
Cc1[nH]c2ccccc2c1CC[N@H+]1CCC[C@@H]1c1ccc(/C=C/C(=O)NO)cc1	ZINC000049066399	207706781	/nfs/dbraw/zinc/70/67/81/207706781.db2.gz	VZPCYGNNHOMJRA-UQNNOOFXSA-N	1	1	389.499	4.375	1	30		GIEFMO
COc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)[C@@H]3CC[C@H]2[N@H+]3C)cc1	ZINC000040900185	208373818	/nfs/dbraw/zinc/37/38/18/208373818.db2.gz	OZAOMVHKXMOQGV-CVCYWGCFSA-N	1	1	375.468	4.216	1	30		GIEFMO
COc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)[C@@H]3CC[C@H]2[N@@H+]3C)cc1	ZINC000040900185	208373823	/nfs/dbraw/zinc/37/38/23/208373823.db2.gz	OZAOMVHKXMOQGV-CVCYWGCFSA-N	1	1	375.468	4.216	1	30		GIEFMO
CCc1cc2c(s1)Nc1ccc(F)cc1NC2=NCCC[NH+]1CCOCC1	ZINC000027995540	207333904	/nfs/dbraw/zinc/33/39/04/207333904.db2.gz	KXJBLJPXOPSSER-UHFFFAOYSA-N	1	1	388.512	4.088	1	30		GIEFMO
COc1cc(OC)c(C2CC[NH+](C)CC2)c(O)c1C(=O)/C=C/c1ccc(C)cc1	ZINC000028871184	207349209	/nfs/dbraw/zinc/34/92/09/207349209.db2.gz	RQQQNPGUVBHZRD-MDZDMXLPSA-N	1	1	395.499	4.423	1	30		GIEFMO
N#Cc1cccc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3cccc(F)c3)C2)c1	ZINC000029393870	207360376	/nfs/dbraw/zinc/36/03/76/207360376.db2.gz	HLHXMMQPQUWWII-FQEVSTJZSA-N	1	1	394.494	4.164	1	30		GIEFMO
Cc1[nH]c2ccccc2c1CC[N@H+]1CCC[C@H]1c1ccc(/C=C/C(=O)NO)cc1	ZINC000049066401	207706890	/nfs/dbraw/zinc/70/68/90/207706890.db2.gz	VZPCYGNNHOMJRA-YYVWFHOOSA-N	1	1	389.499	4.375	1	30		GIEFMO
COc1cc([C@@H](C)C#Cc2c(C)[nH+]c(N)nc2N)ccc1-c1c(C)cccc1C	ZINC000040863629	209095383	/nfs/dbraw/zinc/09/53/83/209095383.db2.gz	NUZPENCTXJLJCY-AWEZNQCLSA-N	1	1	386.499	4.397	1	30		GIEFMO
C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)[N@H+](C)[C@@H]1c1ccccc1	ZINC000058480294	207779686	/nfs/dbraw/zinc/77/96/86/207779686.db2.gz	YIDBEUCIZSHDKE-XKJMNHKGSA-N	1	1	392.528	4.016	1	30		GIEFMO
C=CC[C@@]12CC[N@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12	ZINC000084712148	206297014	/nfs/dbraw/zinc/29/70/14/206297014.db2.gz	QPOYSYKHNGGRMM-UNMCSNQZSA-N	1	1	381.451	4.362	1	30		GIEFMO
C=CC[C@@]12CC[N@@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12	ZINC000084712148	206297010	/nfs/dbraw/zinc/29/70/10/206297010.db2.gz	QPOYSYKHNGGRMM-UNMCSNQZSA-N	1	1	381.451	4.362	1	30		GIEFMO
COc1cc(-c2c(C)cccc2C)cc([C@H](C)C#Cc2c(C)[nH+]c(N)nc2N)c1	ZINC000040860443	209095394	/nfs/dbraw/zinc/09/53/94/209095394.db2.gz	XZXVRKHUCSXVBM-CQSZACIVSA-N	1	1	386.499	4.397	1	30	in-vitro	GIEFMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](C)[C@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000027430565	206253779	/nfs/dbraw/zinc/25/37/79/206253779.db2.gz	RNTVEMBMXUXGLJ-WWBFXUPSSA-N	1	1	397.559	4.355	1	30		GIEFMO
C=CC[C@]12CC[N@@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12	ZINC000084712146	209234379	/nfs/dbraw/zinc/23/43/79/209234379.db2.gz	STQVIMLEHJYATM-RBBKRZOGSA-N	1	1	381.451	4.362	1	30		GIEFMO
C=CC[C@]12CC[N@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12	ZINC000084712146	209234383	/nfs/dbraw/zinc/23/43/83/209234383.db2.gz	STQVIMLEHJYATM-RBBKRZOGSA-N	1	1	381.451	4.362	1	30		GIEFMO
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C#CCCc3ccccc3)cc1)[N@H+]2C	ZINC000195426296	212075843	/nfs/dbraw/zinc/07/58/43/212075843.db2.gz	ZOIJNZDRMQITDU-ZYQDXHPFSA-N	1	1	387.523	4.410	1	30		GIEFMO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C#CCCc3ccccc3)cc1)[N@H+]2C	ZINC000013491013	209163126	/nfs/dbraw/zinc/16/31/26/209163126.db2.gz	ZOIJNZDRMQITDU-LIONHTAISA-N	1	1	387.523	4.410	1	30		GIEFMO
C[C@H]1CC=C(c2cc(C3CC[NH2+]CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	ZINC000029046730	581094963	/nfs/dbraw/zinc/09/49/63/581094963.db2.gz	NRRNXHWXRHOSFE-HNNXBMFYSA-N	1	1	389.503	4.204	1	30		GIEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1OC	ZINC000169308644	209183747	/nfs/dbraw/zinc/18/37/47/209183747.db2.gz	LBMJWZBTYOBSNN-CQSZACIVSA-N	1	1	390.462	4.173	1	30		GIEFMO
C=CCCC(=O)N1C[C@H]2CC[N@H+](C)[C@H]2C[C@H]1c1ccc(Br)cc1	ZINC000072136388	212058607	/nfs/dbraw/zinc/05/86/07/212058607.db2.gz	NXSIOJGXKDWVSF-NJAFHUGGSA-N	1	1	377.326	4.009	3	30		GIEFMO
C=CCn1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)NC3CCCCC3)C[N@H+](C)[C@@H]1C2	ZINC000027745895	209178570	/nfs/dbraw/zinc/17/85/70/209178570.db2.gz	OYVDLKGYUDVWEX-JMUQELJHSA-N	1	1	391.559	4.236	1	30		GIEFMO
C=CC[N@H+]1CCc2c(Cl)c(O)c(O)cc2[C@H](c2ccc(Cl)c(O)c2)C1	ZINC000027109481	209178466	/nfs/dbraw/zinc/17/84/66/209178466.db2.gz	UHMOYSQVGAZSCG-AWEZNQCLSA-N	1	1	380.271	4.286	1	30		GIEFMO
Cc1cc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C#N)cc1	ZINC000096929253	211352896	/nfs/dbraw/zinc/35/28/96/211352896.db2.gz	CEWAIICUIUECEM-PGRDOPGGSA-N	1	1	388.515	4.182	1	30		GIEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(C)cc2)cc1OC	ZINC000169307129	209184859	/nfs/dbraw/zinc/18/48/59/209184859.db2.gz	HJJQQSDJQRBMDD-INIZCTEOSA-N	1	1	386.499	4.343	1	30		GIEFMO
C[NH+](C)CCCNc1nc([N-]N=Cc2ccc(Cl)cc2)[nH+]c2ccccc21	ZINC000084708018	211173916	/nfs/dbraw/zinc/17/39/16/211173916.db2.gz	OFZHTZQJZTVLLB-OEAKJJBVSA-N	1	1	382.899	4.093	1	30		GIEFMO
C=CCOc1c(CC=C)cc2c3c1-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4	ZINC000169307290	209184892	/nfs/dbraw/zinc/18/48/92/209184892.db2.gz	LXABRVCQLSZPSR-IBGZPJMESA-N	1	1	375.468	4.461	1	30		GIEFMO
C=CCOc1c(CC=C)cc2c3c1-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4	ZINC000169307290	209184895	/nfs/dbraw/zinc/18/48/95/209184895.db2.gz	LXABRVCQLSZPSR-IBGZPJMESA-N	1	1	375.468	4.461	1	30		GIEFMO
COc1cc([C@H](C)C#Cc2c(C)[nH+]c(N)nc2N)ccc1-c1c(C)cccc1C	ZINC000040863631	212042573	/nfs/dbraw/zinc/04/25/73/212042573.db2.gz	NUZPENCTXJLJCY-CQSZACIVSA-N	1	1	386.499	4.397	1	30		GIEFMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](C)[C@@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000027430560	209178205	/nfs/dbraw/zinc/17/82/05/209178205.db2.gz	RNTVEMBMXUXGLJ-YZMCDTNESA-N	1	1	397.559	4.355	1	30		GIEFMO
COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)[nH+]c(N)nc2N)c1	ZINC000040860441	212042029	/nfs/dbraw/zinc/04/20/29/212042029.db2.gz	XZXVRKHUCSXVBM-AWEZNQCLSA-N	1	1	386.499	4.397	1	30	in-vivo	GIEFMO
COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)[nH+]c(N)nc2N)c1	ZINC000045299453	212042440	/nfs/dbraw/zinc/04/24/40/212042440.db2.gz	ATFDKOLABYIYCC-INIZCTEOSA-N	1	1	386.499	4.397	1	30	in-vivo	GIEFMO
CC(C)(C)OC(=O)NC1CC[NH+]([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1	ZINC000072102290	222205928	/nfs/dbraw/zinc/20/59/28/222205928.db2.gz	OJOGEPPGWATWDE-OAQYLSRUSA-N	1	1	392.503	4.032	1	30		GIEFMO
CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1ccc(N)[nH+]c1	ZINC000085596502	291135949	/nfs/dbraw/zinc/13/59/49/291135949.db2.gz	OQCRRAJDLVQUFQ-CMDGGOBGSA-N	1	1	396.487	4.091	1	30	biogenic,in-vitro	GIEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(F)cc2)cc1OC	ZINC000169308645	209185015	/nfs/dbraw/zinc/18/50/15/209185015.db2.gz	LBMJWZBTYOBSNN-AWEZNQCLSA-N	1	1	390.462	4.173	1	30		GIEFMO
N#CCC[NH+]1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095561796	211277174	/nfs/dbraw/zinc/27/71/74/211277174.db2.gz	UBZUEMPLVWIZSF-UHFFFAOYSA-N	1	1	376.508	4.196	1	30		GIEFMO
C[N@H+]1CCC[C@@H]1CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21	ZINC000084596726	222317944	/nfs/dbraw/zinc/31/79/44/222317944.db2.gz	SCXDPWFTCCNXNE-LJQANCHMSA-N	1	1	382.577	4.412	1	30		GIEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(C)cc2)cc1OC	ZINC000169307128	212113024	/nfs/dbraw/zinc/11/30/24/212113024.db2.gz	HJJQQSDJQRBMDD-MRXNPFEDSA-N	1	1	386.499	4.343	1	30		GIEFMO
C=CC[C@]12CC[N@@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12	ZINC000084712150	212150226	/nfs/dbraw/zinc/15/02/26/212150226.db2.gz	QPOYSYKHNGGRMM-RBBKRZOGSA-N	1	1	381.451	4.362	1	30		GIEFMO
C=CC[C@]12CC[N@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12	ZINC000084712150	212150229	/nfs/dbraw/zinc/15/02/29/212150229.db2.gz	QPOYSYKHNGGRMM-RBBKRZOGSA-N	1	1	381.451	4.362	1	30		GIEFMO
C=CC[C@@]12CC[N@@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12	ZINC000084712144	212149082	/nfs/dbraw/zinc/14/90/82/212149082.db2.gz	STQVIMLEHJYATM-UNMCSNQZSA-N	1	1	381.451	4.362	1	30		GIEFMO
C=CC[C@@]12CC[N@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12	ZINC000084712144	212149086	/nfs/dbraw/zinc/14/90/86/212149086.db2.gz	STQVIMLEHJYATM-UNMCSNQZSA-N	1	1	381.451	4.362	1	30		GIEFMO
C[C@@H]1CC(Cc2ccc(F)cc2)C[C@H](C)[N@@H+]1CC#Cc1ccc2[nH]c(=O)[nH]c2c1	ZINC000028225925	212109478	/nfs/dbraw/zinc/10/94/78/212109478.db2.gz	WFBYLXILHXZFDH-XEWABKELSA-N	1	1	391.490	4.079	1	30		GIEFMO
CCCCCCCCNC1=[NH+]C(C)(C)N=C(NCc2ccccc2Cl)N1	ZINC000049867239	222003198	/nfs/dbraw/zinc/00/31/98/222003198.db2.gz	SXKUUEPKQJLBSG-UHFFFAOYSA-N	1	1	377.964	4.431	1	30		GIEFMO
C=CC[N@H+](C)Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1	ZINC000013602077	212098906	/nfs/dbraw/zinc/09/89/06/212098906.db2.gz	PKPFOKUGGNZCHJ-DEOSSOPVSA-N	1	1	397.515	4.409	1	30		GIEFMO