smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)C[C@@H]1C	ZINC000004142398	194381211	/nfs/dbraw/zinc/38/12/11/194381211.db2.gz	NZKDPRKWLAHCIN-NSHDSACASA-N	-1	3	467.341	2.954	10	0		JFAEHM
CC[C@H](C)NC(=O)c1cnc(N2CCNCC2)c([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1	ZINC000033278278	524001888	/nfs/dbraw/zinc/00/18/88/524001888.db2.gz	VZDVXMQGTHHHMD-SFHVURJKSA-N	-1	3	459.616	2.746	10	0		JFAEHM
COc1cc([C@@H](OCCN2CCN(CCC(=O)[O-])CC2)c2ccccc2)cc(OC)c1OC	ZINC000029310877	563099791	/nfs/dbraw/zinc/09/97/91/563099791.db2.gz	PHDFGTLYJRUIQT-DEOSSOPVSA-N	-1	3	458.555	2.911	10	0		JFAEHM
NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1	ZINC000096399392	130076824	/nfs/dbraw/zinc/07/68/24/130076824.db2.gz	GFIRCNSMQYXTMU-UHFFFAOYSA-N	-1	3	485.972	2.996	10	0		JFAEHM
Cc1oc(-c2ccccc2[N-]S(=O)(=O)N(C)C)nc1CNC(=O)c1ccc2c(c1)OCCO2	ZINC000014997261	526742624	/nfs/dbraw/zinc/74/26/24/526742624.db2.gz	YVGRTORQBZFCDA-UHFFFAOYSA-N	-1	3	472.523	2.570	10	0		JFAEHM
COC(=O)c1c2c(sc1NC(=O)CCSc1nnc(-c3ccccc3[O-])n1N)CCC2	ZINC000020220622	555717136	/nfs/dbraw/zinc/71/71/36/555717136.db2.gz	SPMLNBAFEWXULM-UHFFFAOYSA-N	-1	3	459.553	2.822	10	0		JFAEHM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)C[C@H]1C	ZINC000004142396	194381166	/nfs/dbraw/zinc/38/11/66/194381166.db2.gz	NZKDPRKWLAHCIN-LLVKDONJSA-N	-1	3	467.341	2.954	10	0		JFAEHM
COc1ccc2c(c1)C[C@@H]([N-]S(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)CO2	ZINC000021152895	195283981	/nfs/dbraw/zinc/28/39/81/195283981.db2.gz	KJLURUZEJKOCNT-MRXNPFEDSA-N	-1	3	481.368	2.649	10	0		JFAEHM
CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CCNCC1	ZINC000035514019	522215713	/nfs/dbraw/zinc/21/57/13/522215713.db2.gz	IYBSHIZXKMEJQL-GOSISDBHSA-N	-1	3	459.616	2.746	10	0		JFAEHM
Cc1oc(-c2ccccc2[N-]S(=O)(=O)N(C)C)nc1CNC(=O)[C@H]1CC(=O)OC12CCCCC2	ZINC000014977230	526742827	/nfs/dbraw/zinc/74/28/27/526742827.db2.gz	KBBKWOIFRSPNEY-QGZVFWFLSA-N	-1	3	490.582	2.751	10	0		JFAEHM
O=C(CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)[N-]C(=O)c1ccco1	ZINC000012469636	527089803	/nfs/dbraw/zinc/08/98/03/527089803.db2.gz	RMEHIFVEIBAKOH-UHFFFAOYSA-N	-1	3	459.487	2.734	10	0		JFAEHM
CCCN(CCC)Cc1c(C(=O)[N-]N=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N	ZINC000004456387	562933435	/nfs/dbraw/zinc/93/34/35/562933435.db2.gz	NRDCILSNYFGEBU-HEVZOGSJSA-N	-1	3	451.535	2.674	10	0		JFAEHM
O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1Br)NCc1ccco1	ZINC000004004798	194368950	/nfs/dbraw/zinc/36/89/50/194368950.db2.gz	XDHBHEOPFKHZHQ-UHFFFAOYSA-N	-1	3	460.313	2.873	10	0		JFAEHM
O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1Br)NCc1ccco1	ZINC000004004798	194368953	/nfs/dbraw/zinc/36/89/53/194368953.db2.gz	XDHBHEOPFKHZHQ-UHFFFAOYSA-N	-1	3	460.313	2.873	10	0		JFAEHM
CCN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(OC)cc4)ccc3n2)CC1	ZINC000033256327	521696724	/nfs/dbraw/zinc/69/67/24/521696724.db2.gz	VVVNPUCFVAEQJY-UHFFFAOYSA-N	-1	3	470.551	2.884	10	0		JFAEHM
CC[C@@H](C)NC(=O)c1cnc(N2CCNCC2)c([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1	ZINC000033278277	522223279	/nfs/dbraw/zinc/22/32/79/522223279.db2.gz	VZDVXMQGTHHHMD-GOSISDBHSA-N	-1	3	459.616	2.746	10	0		JFAEHM
Cc1ccccc1NC(=O)c1cnc([N-]c2cc(N3CCN(CCO)CC3)nc(C)n2)s1	ZINC000033359310	525265252	/nfs/dbraw/zinc/26/52/52/525265252.db2.gz	AMOFUFYOLNJZBB-UHFFFAOYSA-N	-1	3	453.572	2.660	10	0		JFAEHM
NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1	ZINC000096399390	130076846	/nfs/dbraw/zinc/07/68/46/130076846.db2.gz	YSKJHPIGHDAWKC-UHFFFAOYSA-N	-1	3	485.972	2.996	10	0		JFAEHM
O=C(CC[N-]S(=O)(=O)c1cccs1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	ZINC000021532558	526513177	/nfs/dbraw/zinc/51/31/77/526513177.db2.gz	YTRJRWHANQRHQS-UHFFFAOYSA-N	-1	3	462.519	2.569	10	0		JFAEHM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-][C@@H]3COc4ccccc4C3)c21	ZINC000015729894	555971019	/nfs/dbraw/zinc/97/10/19/555971019.db2.gz	DAKHWRMAFLLCDG-INIZCTEOSA-N	-1	3	451.342	2.640	10	0		JFAEHM
COC(=O)C(Cc1nc2cc(C)c(C)cc2[nH]c1=O)=C([O-])C(=O)Nc1ccc(Br)cc1	ZINC000048552341	569846659	/nfs/dbraw/zinc/84/66/59/569846659.db2.gz	IYPMXPRRRQWMRQ-HNNXBMFYSA-N	-1	3	486.322	2.842	10	0		JFAEHM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]N3CCN(c4ccc(F)cc4)CC3)c21	ZINC000003662170	194355633	/nfs/dbraw/zinc/35/56/33/194355633.db2.gz	NAAWZKFEBAOKHZ-UHFFFAOYSA-N	-1	3	497.390	2.513	10	0		JFAEHM
Cc1cccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)[O-])c2)c1	ZINC000096399396	130076842	/nfs/dbraw/zinc/07/68/42/130076842.db2.gz	NGKAZKKDKACURX-UHFFFAOYSA-N	-1	3	465.554	2.651	10	0		JFAEHM
COc1cccc2c1OC[C@@H]([N-]S(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)C2	ZINC000015729897	555971033	/nfs/dbraw/zinc/97/10/33/555971033.db2.gz	UMYFHIWWJLHJGO-INIZCTEOSA-N	-1	3	481.368	2.649	10	0		JFAEHM
CCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)cnc1N1CCNCC1	ZINC000035513913	520683543	/nfs/dbraw/zinc/68/35/43/520683543.db2.gz	HWCCJSJWRQGSEB-UHFFFAOYSA-N	-1	3	496.431	2.584	10	0		JFAEHM
NC(=O)C1(N2CCCCC2)CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1	ZINC000096399401	130076905	/nfs/dbraw/zinc/07/69/05/130076905.db2.gz	ZQADPRKKXYNAMD-UHFFFAOYSA-N	-1	3	485.972	2.996	10	0		JFAEHM
COc1cc(OC)cc(C(=O)[N-]n2cc(C(=O)NCc3ccccn3)c3ccccc3c2=O)c1	ZINC000004734160	522858955	/nfs/dbraw/zinc/85/89/55/522858955.db2.gz	VLHCGXLSAZBLQH-UHFFFAOYSA-N	-1	3	458.474	2.728	10	0		JFAEHM
CC[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CCNCC1	ZINC000035514022	523996914	/nfs/dbraw/zinc/99/69/14/523996914.db2.gz	IYBSHIZXKMEJQL-SFHVURJKSA-N	-1	3	459.616	2.746	10	0		JFAEHM
O=C1[N-]C(=O)[C@]2(N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ncc(Br)cc12	ZINC000000604440	562918623	/nfs/dbraw/zinc/91/86/23/562918623.db2.gz	MEGQKDLYZJPTTR-INIZCTEOSA-N	-1	3	456.083	2.732	10	0		JFAEHM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-][C@H]3COc4ccccc4C3)c21	ZINC000015729895	555971030	/nfs/dbraw/zinc/97/10/30/555971030.db2.gz	DAKHWRMAFLLCDG-MRXNPFEDSA-N	-1	3	451.342	2.640	10	0		JFAEHM
COc1cccc2c1OC[C@H]([N-]S(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)C2	ZINC000015729896	555971039	/nfs/dbraw/zinc/97/10/39/555971039.db2.gz	UMYFHIWWJLHJGO-MRXNPFEDSA-N	-1	3	481.368	2.649	10	0		JFAEHM
COC(=O)C(Cc1nc2cc(C)c(C)cc2[nH]c1=O)=C([O-])C(=O)Nc1ccc(Br)cc1	ZINC000048552343	569846611	/nfs/dbraw/zinc/84/66/11/569846611.db2.gz	IYPMXPRRRQWMRQ-OAHLLOKOSA-N	-1	3	486.322	2.842	10	0		JFAEHM
COc1ccc2c(c1)C[C@H]([N-]S(=O)(=O)c1cc(Br)cc3c1N(C(C)=O)CC3)CO2	ZINC000021152892	195283997	/nfs/dbraw/zinc/28/39/97/195283997.db2.gz	KJLURUZEJKOCNT-INIZCTEOSA-N	-1	3	481.368	2.649	10	0		JFAEHM
Cc1oc(-c2ccccc2[N-]S(=O)(=O)N(C)C)nc1CNC(=O)[C@@H]1CC(=O)OC12CCCCC2	ZINC000014977227	526742757	/nfs/dbraw/zinc/74/27/57/526742757.db2.gz	KBBKWOIFRSPNEY-KRWDZBQOSA-N	-1	3	490.582	2.751	10	0		JFAEHM
COc1cc([C@H](OCCN2CCN(CCC(=O)[O-])CC2)c2ccccc2)cc(OC)c1OC	ZINC000029310882	563099743	/nfs/dbraw/zinc/09/97/43/563099743.db2.gz	PHDFGTLYJRUIQT-XMMPIXPASA-N	-1	3	458.555	2.911	10	0		JFAEHM