smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)cc1	ZINC000009561626	553281345	/nfs/dbraw/zinc/28/13/45/553281345.db2.gz	RDTXMZFFBRWHKF-UHFFFAOYSA-N	1	0	519.668	2.029	50	10		KECARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)cc1	ZINC000009681514	553296808	/nfs/dbraw/zinc/29/68/08/553296808.db2.gz	GFVCFFOQADRCTK-NRFANRHFSA-N	1	0	519.668	2.029	50	10		KECARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)CC2)cc1	ZINC000009681517	553296756	/nfs/dbraw/zinc/29/67/56/553296756.db2.gz	GFVCFFOQADRCTK-OAQYLSRUSA-N	1	0	519.668	2.029	50	10		KECARO
COc1ccc(N2CC[NH+](CCCNC(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1	ZINC000009829801	553309002	/nfs/dbraw/zinc/30/90/02/553309002.db2.gz	JJCDUSFRPPNXJX-HXUWFJFHSA-N	1	0	509.607	2.083	50	10		KECARO
COc1ccc(N2CC[NH+](CCCNC(=O)N[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1	ZINC000009829802	553309016	/nfs/dbraw/zinc/30/90/16/553309016.db2.gz	JJCDUSFRPPNXJX-FQEVSTJZSA-N	1	0	509.607	2.083	50	10		KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1	ZINC000015959274	553546773	/nfs/dbraw/zinc/54/67/73/553546773.db2.gz	ISQZJESVIRGBDJ-PKVHRPSESA-N	1	0	513.506	2.191	50	10	biogenic	KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1	ZINC000015959275	553546737	/nfs/dbraw/zinc/54/67/37/553546737.db2.gz	ISQZJESVIRGBDJ-BMEWAZJXSA-N	1	0	513.506	2.191	50	10	biogenic	KECARO
Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21	ZINC000015972295	553547539	/nfs/dbraw/zinc/54/75/39/553547539.db2.gz	VZAZLHJHVVHFSO-JEYWTEODSA-N	1	0	511.962	2.202	50	10		KECARO
Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]21	ZINC000020572363	553674584	/nfs/dbraw/zinc/67/45/84/553674584.db2.gz	VZAZLHJHVVHFSO-JKNIAMGCSA-N	1	0	511.962	2.202	50	10		KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1	ZINC000035363867	554044688	/nfs/dbraw/zinc/04/46/88/554044688.db2.gz	ISQZJESVIRGBDJ-GXCDUKDASA-N	1	0	513.506	2.191	50	10	biogenic	KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1	ZINC000035363868	554044669	/nfs/dbraw/zinc/04/46/69/554044669.db2.gz	ISQZJESVIRGBDJ-IGGVYQGESA-N	1	0	513.506	2.191	50	10	biogenic	KECARO
CC[NH+]1CCN(CC[NH2+]Cc2cc(I)cc(I)c2[O-])CC1	ZINC000048277660	554321420	/nfs/dbraw/zinc/32/14/20/554321420.db2.gz	IQITUQURQDSJGQ-UHFFFAOYSA-N	1	0	515.177	2.329	50	10		KECARO
C[NH+]1CCN(CCC[NH2+]Cc2cc(I)cc(I)c2[O-])CC1	ZINC000048311419	554321811	/nfs/dbraw/zinc/32/18/11/554321811.db2.gz	CNYZEKJWHLWWPN-UHFFFAOYSA-N	1	0	515.177	2.329	50	10		KECARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1	ZINC000070699157	553615574	/nfs/dbraw/zinc/61/55/74/553615574.db2.gz	LEOATOMKQVXFSS-ZFASCNIYSA-N	1	0	527.533	2.442	50	10	biogenic	KECARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1	ZINC000070699159	553615611	/nfs/dbraw/zinc/61/56/11/553615611.db2.gz	LEOATOMKQVXFSS-VXVLLVOOSA-N	1	0	527.533	2.442	50	10	biogenic	KECARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1	ZINC000070699161	553615587	/nfs/dbraw/zinc/61/55/87/553615587.db2.gz	LEOATOMKQVXFSS-ZUWWUPDZSA-N	1	0	527.533	2.442	50	10	biogenic	KECARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1	ZINC000070699165	553615537	/nfs/dbraw/zinc/61/55/37/553615537.db2.gz	LEOATOMKQVXFSS-WENIATCFSA-N	1	0	527.533	2.442	50	10	biogenic	KECARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1OC	ZINC000070701463	553622111	/nfs/dbraw/zinc/62/21/11/553622111.db2.gz	NSBJYESNYOZQSK-SJEQQYOWSA-N	1	0	543.576	2.321	50	10	biogenic	KECARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1OC	ZINC000070701465	553622063	/nfs/dbraw/zinc/62/20/63/553622063.db2.gz	NSBJYESNYOZQSK-RBEXELFYSA-N	1	0	543.576	2.321	50	10	biogenic	KECARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1OC	ZINC000070701466	553622116	/nfs/dbraw/zinc/62/21/16/553622116.db2.gz	NSBJYESNYOZQSK-ZLEDHLGDSA-N	1	0	543.576	2.321	50	10	biogenic	KECARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1OC	ZINC000070701469	553622071	/nfs/dbraw/zinc/62/20/71/553622071.db2.gz	NSBJYESNYOZQSK-WAWVIVDZSA-N	1	0	543.576	2.321	50	10	biogenic	KECARO
COc1ccc(N2CCN(Cc3c(O)c(=O)cc(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)cc1	ZINC000085879277	553689794	/nfs/dbraw/zinc/68/97/94/553689794.db2.gz	LEIKQKSMHODYDC-YADHBBJMSA-N	1	0	531.657	2.203	50	10	biogenic	KECARO
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000100754262	554466778	/nfs/dbraw/zinc/46/67/78/554466778.db2.gz	PGLHXFXJQPUQPY-XSVZSIDJSA-N	1	0	508.531	2.108	50	10	biogenic	KECARO
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000100754264	554466734	/nfs/dbraw/zinc/46/67/34/554466734.db2.gz	PGLHXFXJQPUQPY-XOQYZJNISA-N	1	0	508.531	2.108	50	10	biogenic	KECARO
O=C1Nc2ccc(Br)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	ZINC000101091468	554582577	/nfs/dbraw/zinc/58/25/77/554582577.db2.gz	JVAFDVXUNQGRSG-WTFHDJKSSA-N	1	0	542.386	2.002	50	10		KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1	ZINC000101345052	554737044	/nfs/dbraw/zinc/73/70/44/554737044.db2.gz	LWNOJWSXZXBCAW-IGGVYQGESA-N	1	0	531.496	2.330	50	10		KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1	ZINC000101345055	554737127	/nfs/dbraw/zinc/73/71/27/554737127.db2.gz	LWNOJWSXZXBCAW-PKVHRPSESA-N	1	0	531.496	2.330	50	10		KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1	ZINC000101345057	554737051	/nfs/dbraw/zinc/73/70/51/554737051.db2.gz	LWNOJWSXZXBCAW-GXCDUKDASA-N	1	0	531.496	2.330	50	10		KECARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1	ZINC000101345061	554737112	/nfs/dbraw/zinc/73/71/12/554737112.db2.gz	LWNOJWSXZXBCAW-BMEWAZJXSA-N	1	0	531.496	2.330	50	10		KECARO
O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	ZINC000101346223	554737311	/nfs/dbraw/zinc/73/73/11/554737311.db2.gz	UELFYBVLWMBTNC-HUDHWQHISA-N	1	0	531.496	2.176	50	10		KECARO
O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	ZINC000101346224	554737380	/nfs/dbraw/zinc/73/73/80/554737380.db2.gz	UELFYBVLWMBTNC-CKXGOFNASA-N	1	0	531.496	2.176	50	10		KECARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	ZINC000101346226	554737408	/nfs/dbraw/zinc/73/74/08/554737408.db2.gz	UELFYBVLWMBTNC-JFRXHZBCSA-N	1	0	531.496	2.176	50	10		KECARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	ZINC000101346227	554737455	/nfs/dbraw/zinc/73/74/55/554737455.db2.gz	UELFYBVLWMBTNC-VLRVBGRWSA-N	1	0	531.496	2.176	50	10		KECARO
COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O	ZINC000102740475	555029325	/nfs/dbraw/zinc/02/93/25/555029325.db2.gz	ZZWDNCLNOWWYBS-UHFFFAOYSA-N	1	0	565.671	2.374	50	10		KECARO
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000145392749	571456537	/nfs/dbraw/zinc/45/65/37/571456537.db2.gz	LJZPVWKMAYDYAS-KIYYNGEYSA-N	1	0	569.607	2.158	50	10		KECARO
NC(=O)C1CC[NH+](CCC[NH2+]Cc2cc(I)cc(I)c2[O-])CC1	ZINC000205272037	1066354925	/nfs/dbraw/zinc/35/49/25/1066354925.db2.gz	XPWDICQRAYYOTJ-UHFFFAOYSA-N	1	0	543.187	2.278	50	10		KECARO
O=[N+]([O-])C(Br)(Br)[N+](=O)[N-]c1nonc1[N-][N+](=O)C(Br)(Br)[N+](=O)[O-]	ZINC000225423142	1066355043	/nfs/dbraw/zinc/35/50/43/1066355043.db2.gz	LYFJLUJNZXVFDD-UHFFFAOYSA-N	1	0	593.725	2.396	50	10		KECARO
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000226328977	572135967	/nfs/dbraw/zinc/13/59/67/572135967.db2.gz	LJZPVWKMAYDYAS-BNSBUQAESA-N	1	0	569.607	2.158	50	10		KECARO
O=C1Nc2ccc(Br)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	ZINC000230045491	572181878	/nfs/dbraw/zinc/18/18/78/572181878.db2.gz	JVAFDVXUNQGRSG-YRZPXYAYSA-N	1	0	542.386	2.002	50	10		KECARO
O=C1Nc2ccc(Br)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12	ZINC000247856172	572246647	/nfs/dbraw/zinc/24/66/47/572246647.db2.gz	JVAFDVXUNQGRSG-KDMZIZJSSA-N	1	0	542.386	2.002	50	10		KECARO
O=C1Nc2ccc(Br)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	ZINC000247856178	572246473	/nfs/dbraw/zinc/24/64/73/572246473.db2.gz	JVAFDVXUNQGRSG-QRWBALGLSA-N	1	0	542.386	2.002	50	10		KECARO
[O-]c1c(I)cc(I)cc1C[NH2+]C[C@@H]1CC[N@H+](CCN2CCOCC2)C1	ZINC000252527803	572262481	/nfs/dbraw/zinc/26/24/81/572262481.db2.gz	DJRSDYRPODGXGD-AWEZNQCLSA-N	1	0	571.241	2.345	50	10		KECARO
[O-]c1c(I)cc(I)cc1C[NH2+]C[C@H]1CC[N@H+](CCN2CCOCC2)C1	ZINC000252527804	572262494	/nfs/dbraw/zinc/26/24/94/572262494.db2.gz	DJRSDYRPODGXGD-CQSZACIVSA-N	1	0	571.241	2.345	50	10		KECARO
C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)CCC(=O)NCC3)cc2)CC1	ZINC000257183217	1066217347	/nfs/dbraw/zinc/21/73/47/1066217347.db2.gz	QZKJGSKRBRVYDC-DEOSSOPVSA-N	1	0	541.718	2.052	50	10		KECARO
C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)CCC(=O)NCC3)cc2)CC1	ZINC000257183218	1066217324	/nfs/dbraw/zinc/21/73/24/1066217324.db2.gz	QZKJGSKRBRVYDC-XMMPIXPASA-N	1	0	541.718	2.052	50	10		KECARO