smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=O)=C(C)C3	ZINC000000689953	551527334	/nfs/dbraw/zinc/52/73/34/551527334.db2.gz	APTUSGMALOMQQL-UHFFFAOYSA-N	-2	3	528.513	4.260	40	30	biogenic,in-vitro	KIEBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c5c(c(OC)c([O-])c6c(=O)cc(OC)c(c1c24)c65)CC(C)=C3C(C)=O	ZINC000000689953	551527331	/nfs/dbraw/zinc/52/73/31/551527331.db2.gz	APTUSGMALOMQQL-UHFFFAOYSA-N	-2	3	528.513	4.260	40	30	biogenic,in-vitro	KIEBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=O)=C(C)C3	ZINC000000689953	551527328	/nfs/dbraw/zinc/52/73/28/551527328.db2.gz	APTUSGMALOMQQL-UHFFFAOYSA-N	-2	3	528.513	4.260	40	30	biogenic,in-vitro	KIEBHL
COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc([O-])c2c(=O)c(OC)c(c4c21)C(C(C)=O)=C(C)C3	ZINC000000689953	551527325	/nfs/dbraw/zinc/52/73/25/551527325.db2.gz	APTUSGMALOMQQL-UHFFFAOYSA-N	-2	3	528.513	4.260	40	30	biogenic,in-vitro	KIEBHL
C/C(=N\c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000004701084	552471990	/nfs/dbraw/zinc/47/19/90/552471990.db2.gz	WAGYXEYTIQRSLP-RWPZCVJISA-N	-4	3	580.596	4.189	40	30		KIEBHL
[O-]c1ccc(Br)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(Br)ccc2[O-])c2ccccc21	ZINC000004946391	552490106	/nfs/dbraw/zinc/49/01/06/552490106.db2.gz	FAWNYOZYTXLRLT-RSKRUZOQSA-N	-2	3	556.218	4.302	40	30		KIEBHL
CC(C)Oc1ccc(C(=O)[N-]S(=O)(=O)c2ccc([N-]N=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)cc1	ZINC000005385075	552500369	/nfs/dbraw/zinc/50/03/69/552500369.db2.gz	ITNPKUZUMKDEHW-UHFFFAOYSA-N	-2	3	597.653	4.355	40	30		KIEBHL
Cc1c(C#N)c2nc3ccccc3n2c([O-])c1C=C1C(=O)N(c2cccc(C(=O)[O-])c2)N=C1C(F)(F)F	ZINC000016249438	553557831	/nfs/dbraw/zinc/55/78/31/553557831.db2.gz	ZLBFEEQLECJKOM-MHWRWJLKSA-N	-2	3	505.412	4.420	40	30		KIEBHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=N[O-])c1ccc(C(=N[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1	ZINC000016607352	553569043	/nfs/dbraw/zinc/56/90/43/553569043.db2.gz	ALVGOIQKBSNJRD-KDPJCVGLSA-N	-3	3	508.538	4.121	40	30		KIEBHL
CCOc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1[O-]	ZINC000072104516	553640353	/nfs/dbraw/zinc/64/03/53/553640353.db2.gz	LAPZBEFOWGRXEN-WYMPLXKRSA-N	-3	3	534.934	4.298	40	30		KIEBHL
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000094313219	553697129	/nfs/dbraw/zinc/69/71/29/553697129.db2.gz	JQXXHWHPUNPDRT-SBMPKVQQSA-N	-2	3	822.953	4.335	40	30	in-vitro	KIEBHL
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCO)C(=O)C(=O)C3C(C)C)C(=CNCCO)C(=O)C(=O)C2C(C)C	ZINC000100080673	291849309	/nfs/dbraw/zinc/84/93/09/291849309.db2.gz	MTQWHAXTXSEPHK-JZTLMNBPSA-N	-2	3	604.700	4.243	40	30		KIEBHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=N[O-])c1ccc(C(=N[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1	ZINC000100933126	554527837	/nfs/dbraw/zinc/52/78/37/554527837.db2.gz	ALVGOIQKBSNJRD-AVDJKUKHSA-N	-3	3	508.538	4.121	40	30		KIEBHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=N[O-])c1ccc(C(=N[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1	ZINC000100933129	554527956	/nfs/dbraw/zinc/52/79/56/554527956.db2.gz	ALVGOIQKBSNJRD-ZRDOBQMZSA-N	-3	3	508.538	4.121	40	30		KIEBHL
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(I)c1[O-]	ZINC000100939965	554532265	/nfs/dbraw/zinc/53/22/65/554532265.db2.gz	RCBQTOYVDWBECG-VCFFLEAFSA-N	-2	3	524.336	4.328	40	30		KIEBHL
[O-]c1c(Br)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c([O-])c1Br	ZINC000101055430	554569176	/nfs/dbraw/zinc/56/91/76/554569176.db2.gz	JYKQTTOJDLHHLN-FMCGGJTJSA-N	-2	3	555.275	4.234	40	30		KIEBHL
Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)c([O-])c(Br)c3[O-])nc(N3CCOCC3)n2)c1	ZINC000102772671	555061443	/nfs/dbraw/zinc/06/14/43/555061443.db2.gz	TUSYTBWWHXUDMQ-GATIEOLUSA-N	-2	3	593.280	4.451	40	30		KIEBHL
Cc1ccc(C)c(Nc2nc(=NN=Cc3cc(Br)c([O-])c(Br)c3[O-])nc(N3CCOCC3)[nH]2)c1	ZINC000102772671	555061441	/nfs/dbraw/zinc/06/14/41/555061441.db2.gz	TUSYTBWWHXUDMQ-GATIEOLUSA-N	-2	3	593.280	4.451	40	30		KIEBHL
CCCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(Br)c([O-])c(OC)c1	ZINC000102960394	555175894	/nfs/dbraw/zinc/17/58/94/555175894.db2.gz	LONNXKNJJWMZFW-ASJNRMFGSA-N	-2	3	519.421	4.081	40	30		KIEBHL
CCCCCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000102982299	555188376	/nfs/dbraw/zinc/18/83/76/555188376.db2.gz	LLBSCRIJUCNREW-COOPMVRXSA-N	-2	3	551.581	4.447	40	30		KIEBHL
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Br)ccc2[O-])cc1	ZINC000102983352	555189227	/nfs/dbraw/zinc/18/92/27/555189227.db2.gz	IWLPIPDLNOHDSG-WSDLNYQXSA-N	-2	3	521.349	4.318	40	30		KIEBHL
COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc(Br)c1[O-]	ZINC000102983533	555189517	/nfs/dbraw/zinc/18/95/17/555189517.db2.gz	TYYWDLYJFQMMIO-WSDLNYQXSA-N	-2	3	521.349	4.318	40	30		KIEBHL
O=C1NC(=Nc2cccc(Cl)c2Cl)SC1=Cc1c(=O)[n-]c(=S)n(-c2ccc(Cl)cc2)c1[O-]	ZINC000103779223	555476079	/nfs/dbraw/zinc/47/60/79/555476079.db2.gz	WGYMPODRQBAXAO-ZEVOCZHWSA-N	-2	3	525.826	4.445	40	30		KIEBHL
O=C1NC(=Nc2cccc(Cl)c2Cl)SC1=Cc1c(=O)[n-]c(=S)n(-c2ccc(Cl)cc2)c1[O-]	ZINC000103779229	555476038	/nfs/dbraw/zinc/47/60/38/555476038.db2.gz	WGYMPODRQBAXAO-KSSSLANASA-N	-2	3	525.826	4.445	40	30		KIEBHL
O=C(C(=O)c1cccc(CC([O-])(C(F)(F)F)C(F)(F)F)n1)c1cccc(CC([O-])(C(F)(F)F)C(F)(F)F)n1	ZINC000104141849	571374716	/nfs/dbraw/zinc/37/47/16/571374716.db2.gz	UGVGFKDBBOVAAZ-UHFFFAOYSA-N	-2	3	572.302	4.339	40	30		KIEBHL
O=C(CSc1nnc(NN=Cc2cc(Br)ccc2[O-])[n-]1)Nc1ccc(OC(F)(F)F)cc1	ZINC000104785081	571386143	/nfs/dbraw/zinc/38/61/43/571386143.db2.gz	HIRSAJFPPDTBFT-LIMNOBDPSA-N	-2	3	531.314	4.348	40	30		KIEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000239121290	572190783	/nfs/dbraw/zinc/19/07/83/572190783.db2.gz	JQXXHWHPUNPDRT-XBBDLNLKSA-N	-2	3	822.953	4.335	40	30		KIEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000239121291	572190775	/nfs/dbraw/zinc/19/07/75/572190775.db2.gz	JQXXHWHPUNPDRT-ZUEULMJNSA-N	-2	3	822.953	4.335	40	30		KIEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000239121292	572190801	/nfs/dbraw/zinc/19/08/01/572190801.db2.gz	JQXXHWHPUNPDRT-NJJKTQONSA-N	-2	3	822.953	4.335	40	30		KIEBHL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000239121293	572190751	/nfs/dbraw/zinc/19/07/51/572190751.db2.gz	JQXXHWHPUNPDRT-ZIIGXGRKSA-N	-2	3	822.953	4.335	40	30		KIEBHL
C=CCOc1c(I)cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1I	ZINC000408632907	572289412	/nfs/dbraw/zinc/28/94/12/572289412.db2.gz	UYYVCBPLKCHABP-WQLSENKSSA-N	-2	3	583.189	4.359	40	30		KIEBHL