smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)N4CCN(C)CC4)cc2[N+](=O)[O-])C3=NO)CC1	ZINC000006878825	552976146	/nfs/dbraw/zinc/97/61/46/552976146.db2.gz	KAYXHZGIPIXKID-UHFFFAOYSA-N	0	1	609.643	0.582	50	30		KCEAMN
Nc1ncnc2c1nc(NN=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008637261	553106233	/nfs/dbraw/zinc/10/62/33/553106233.db2.gz	KPWUCVZKBLNBIL-VCWVMBLOSA-N	0	1	536.505	0.953	50	30		KCEAMN
NC(=S)NN=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21	ZINC000008686523	553115334	/nfs/dbraw/zinc/11/53/34/553115334.db2.gz	JCALOUXLTTVDSF-UHFFFAOYSA-N	0	1	551.672	0.706	50	30		KCEAMN
C=CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000009487569	553272926	/nfs/dbraw/zinc/27/29/26/553272926.db2.gz	FLJAMQFMUYOTQI-QCUIPMNBSA-N	0	1	506.519	0.809	50	30		KCEAMN
C=CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009580636	553282038	/nfs/dbraw/zinc/28/20/38/553282038.db2.gz	FLJAMQFMUYOTQI-IYICPGQYSA-N	0	1	506.519	0.809	50	30		KCEAMN
CC(=O)OCCn1c(NN=Cc2cc3c(cc2Br)OCO3)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012364564	553359660	/nfs/dbraw/zinc/35/96/60/553359660.db2.gz	NMWYZSJBOPVTJX-ODCIPOBUSA-N	0	1	507.301	0.934	50	30		KCEAMN
COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(C#N)c2)c(C(=O)OC)c1C	ZINC000016043784	553553414	/nfs/dbraw/zinc/55/34/14/553553414.db2.gz	HQIMPFFEPZPGQM-UHFFFAOYSA-N	0	1	509.518	0.962	50	30		KCEAMN
C=CCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@H+](C)CCN32)C1=O	ZINC000020548380	553671387	/nfs/dbraw/zinc/67/13/87/553671387.db2.gz	BLTBZSCFLBGEJZ-WPNIOXTASA-N	0	1	520.546	0.888	50	30		KCEAMN
COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000025540320	553809825	/nfs/dbraw/zinc/80/98/25/553809825.db2.gz	GBAHCFURHXVWTC-HDDDNDSPSA-N	0	1	510.507	0.739	50	30		KCEAMN
COc1ccc(OC[C@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000025540326	553809867	/nfs/dbraw/zinc/80/98/67/553809867.db2.gz	GBAHCFURHXVWTC-FVWOBLMASA-N	0	1	510.507	0.739	50	30		KCEAMN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)cc2c1-c1c(cc(S(=O)(=O)N3CCOCC3)cc1[N+](=O)[O-])C2=NO	ZINC000033353141	553923430	/nfs/dbraw/zinc/92/34/30/553923430.db2.gz	IKAUBDINQZDQGZ-UHFFFAOYSA-N	0	1	583.557	0.752	50	30		KCEAMN
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	ZINC000087496415	553693231	/nfs/dbraw/zinc/69/32/31/553693231.db2.gz	XYJOGTQLTFNMQG-KJHBSLKPSA-N	0	1	701.851	0.846	50	30	in-vitro	KCEAMN
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@@H+](CC)CCN32)C1=O	ZINC000097967927	553925422	/nfs/dbraw/zinc/92/54/22/553925422.db2.gz	HSLLIZFTLNWZCG-BXWQOUMASA-N	0	1	549.588	0.350	50	30		KCEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@]12c1ccccc1N(C)C2=O	ZINC000098046769	554143422	/nfs/dbraw/zinc/14/34/22/554143422.db2.gz	DYJSCEWPQTYYKI-MHZLTWQESA-N	0	1	554.625	0.978	50	30		KCEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@]12c1ccccc1N(C)C2=O	ZINC000098046770	554143478	/nfs/dbraw/zinc/14/34/78/554143478.db2.gz	DYJSCEWPQTYYKI-HHHXNRCGSA-N	0	1	554.625	0.978	50	30		KCEAMN
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	ZINC000102436773	554928517	/nfs/dbraw/zinc/92/85/17/554928517.db2.gz	MTDHOHXVORQAIT-ZHHPLPSFSA-N	0	1	542.614	0.856	50	30		KCEAMN
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	ZINC000102436779	554928457	/nfs/dbraw/zinc/92/84/57/554928457.db2.gz	MTDHOHXVORQAIT-AYWGPLOBSA-N	0	1	542.614	0.856	50	30		KCEAMN
COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C(=O)OC)c1C	ZINC000103070264	555251130	/nfs/dbraw/zinc/25/11/30/555251130.db2.gz	MXDGCBZEHUYPPN-UHFFFAOYSA-N	0	1	554.515	0.870	50	30		KCEAMN
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@@H+](CC)CCN32)C1=O	ZINC000105349475	571403545	/nfs/dbraw/zinc/40/35/45/571403545.db2.gz	HSLLIZFTLNWZCG-BKHFDQEPSA-N	0	1	549.588	0.350	50	30		KCEAMN
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@H+](C)CCN32)C1=O	ZINC000107942576	571421821	/nfs/dbraw/zinc/42/18/21/571421821.db2.gz	BLTBZSCFLBGEJZ-XYSGSMRZSA-N	0	1	520.546	0.048	50	30		KCEAMN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([C@H](O)C(=NNC(=N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000198718735	571568729	/nfs/dbraw/zinc/56/87/29/571568729.db2.gz	ZUNKTBISFKRYPV-ACQKCODYSA-N	0	1	684.590	0.642	50	30		KCEAMN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([C@@H](O)C(=NNC(=N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000198718751	571568689	/nfs/dbraw/zinc/56/86/89/571568689.db2.gz	ZUNKTBISFKRYPV-JVFQKXSQSA-N	0	1	684.590	0.642	50	30		KCEAMN
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O	ZINC000252676943	572280506	/nfs/dbraw/zinc/28/05/06/572280506.db2.gz	XYJOGTQLTFNMQG-CMFOELQHSA-N	0	1	701.851	0.846	50	30		KCEAMN
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O	ZINC000252676944	572280539	/nfs/dbraw/zinc/28/05/39/572280539.db2.gz	XYJOGTQLTFNMQG-HEDHAPOWSA-N	0	1	701.851	0.846	50	30		KCEAMN
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O	ZINC000252676945	572280521	/nfs/dbraw/zinc/28/05/21/572280521.db2.gz	XYJOGTQLTFNMQG-KHCFOEMBSA-N	0	1	701.851	0.846	50	30		KCEAMN
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](N(C)C)[C@H]1O	ZINC000252676946	572280519	/nfs/dbraw/zinc/28/05/19/572280519.db2.gz	XYJOGTQLTFNMQG-OOVJQPIDSA-N	0	1	701.851	0.846	50	30		KCEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)NCc3cc(=O)n(C)c(=O)n3C)C1=O)O2	ZINC000253401408	572285196	/nfs/dbraw/zinc/28/51/96/572285196.db2.gz	FPBHYNBLYLQSCJ-JVELKTRGSA-N	0	1	566.567	0.262	50	30		KCEAMN
N#CC(=NNc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000254741900	1066283428	/nfs/dbraw/zinc/28/34/28/1066283428.db2.gz	PNWDLPVAUNQUMH-UHFFFAOYSA-N	0	1	500.522	0.855	50	30		KCEAMN
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O	ZINC001481398712	1066205991	/nfs/dbraw/zinc/20/59/91/1066205991.db2.gz	XYJOGTQLTFNMQG-QOCMILTLSA-N	0	1	701.851	0.846	50	30		KCEAMN