smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(CCn2c3ccccc3c3c2CC[N+](C)(CC(=O)c2ccc(Br)cc2)C3)c[nH+]1	ZINC000001888618	551726048	/nfs/dbraw/zinc/72/60/48/551726048.db2.gz	KHCHFGOIHAGRSC-UHFFFAOYSA-N	2	2	503.464	5.736	40	30		KKEBLP
CC(C)(C)[NH+]=C(CCN1CC[NH+](CCC(Nc2ccc(Cl)cc2)=[NH+]C(C)(C)C)CC1)Nc1ccc(Cl)cc1	ZINC000022861077	553762849	/nfs/dbraw/zinc/76/28/49/553762849.db2.gz	NXZVLACILRJBDQ-UHFFFAOYSA-N	3	2	559.630	6.928	40	30		KKEBLP
C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](/[NH+]=C/c7ccccc7O)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1	ZINC000118936350	571447945	/nfs/dbraw/zinc/44/79/45/571447945.db2.gz	OGVVMTHUBVIIOA-LIMWBFFQSA-N	2	2	534.785	6.170	40	30		KKEBLP
C(=[NH+]/CCCCCC/[NH+]=C/c1cccc(OCc2ccccc2)c1)\c1cccc(OCc2ccccc2)c1	ZINC000018118662	553605010	/nfs/dbraw/zinc/60/50/10/553605010.db2.gz	YWGQYIWZZMROFS-DKKRNIPZSA-N	2	2	504.674	7.943	40	30		KKEBLP
O=[N+]([O-])c1ccc(N[NH2+]C=CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C=C[NH2+]Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000095100324	553698752	/nfs/dbraw/zinc/69/87/52/553698752.db2.gz	BMUDXDBMNGSDHS-WGXXSLDHSA-N	2	2	662.363	6.068	40	30		KKEBLP
C(=[NH+]/CCCCCC/[NH+]=C\c1cccc(OCc2ccccc2)c1)\c1cccc(OCc2ccccc2)c1	ZINC000104063742	571372042	/nfs/dbraw/zinc/37/20/42/571372042.db2.gz	YWGQYIWZZMROFS-ZFWLRSFOSA-N	2	2	504.674	7.943	40	30		KKEBLP
c1ccc(CN=C(Nc2ccc(C3=[NH+]CCN3)cc2)c2cccc(C(Nc3ccc(C4=[NH+]CCN4)cc3)=[NH+]Cc3ccccc3)c2)cc1	ZINC000008613738	553101747	/nfs/dbraw/zinc/10/17/47/553101747.db2.gz	QJAPKNILXXIWOG-UHFFFAOYSA-N	3	2	630.800	6.122	40	30		KKEBLP
CCOC(=O)c1ccc(NC(CCN2CC[NH+](CCC(Nc3ccc(C(=O)OCC)cc3)=[NH+]C(C)(C)C)CC2)=[NH+]C(C)(C)C)cc1	ZINC000022861074	553762871	/nfs/dbraw/zinc/76/28/71/553762871.db2.gz	UBEXCWZOZLQMGO-UHFFFAOYSA-N	3	2	634.866	5.974	40	30		KKEBLP
CCOC(=O)C(C#N)(CCC(Nc1ccccc1C#N)=[NH+]C(C)(C)C)CCC(Nc1ccccc1C#N)=[NH+]C(C)(C)C	ZINC000005648905	552505915	/nfs/dbraw/zinc/50/59/15/552505915.db2.gz	BALXPSLDZCGDNG-UHFFFAOYSA-N	2	2	567.738	6.600	40	30		KKEBLP
Clc1ccccc1CN(CC#Cc1ccc(C#CC[N@H+](Cc2ccccc2)Cc2ccccc2Cl)cc1)Cc1ccccc1	ZINC000108424221	571423657	/nfs/dbraw/zinc/42/36/57/571423657.db2.gz	MLINNSQVTABOBZ-UHFFFAOYSA-N	2	2	613.632	9.101	40	30		KKEBLP
Clc1ccccc1CN(CC#Cc1ccc(C#CC[N@@H+](Cc2ccccc2)Cc2ccccc2Cl)cc1)Cc1ccccc1	ZINC000108424221	571423658	/nfs/dbraw/zinc/42/36/58/571423658.db2.gz	MLINNSQVTABOBZ-UHFFFAOYSA-N	2	2	613.632	9.101	40	30		KKEBLP
Clc1ccccc1C[NH+](CC#Cc1ccc(C#CC[N@H+](Cc2ccccc2)Cc2ccccc2Cl)cc1)Cc1ccccc1	ZINC000108424221	571423659	/nfs/dbraw/zinc/42/36/59/571423659.db2.gz	MLINNSQVTABOBZ-UHFFFAOYSA-N	2	2	613.632	9.101	40	30		KKEBLP
Clc1ccccc1C[NH+](CC#Cc1ccc(C#CC[N@@H+](Cc2ccccc2)Cc2ccccc2Cl)cc1)Cc1ccccc1	ZINC000108424221	571423660	/nfs/dbraw/zinc/42/36/60/571423660.db2.gz	MLINNSQVTABOBZ-UHFFFAOYSA-N	2	2	613.632	9.101	40	30		KKEBLP
CC(C)(C)[NH+]=C(CCN1CC[NH+](CCC(Nc2ccc([N+](=O)[O-])cc2)=[NH+]C(C)(C)C)CC1)Nc1ccc([N+](=O)[O-])cc1	ZINC000005663123	552506018	/nfs/dbraw/zinc/50/60/18/552506018.db2.gz	WYHDPFDUJOBKOK-UHFFFAOYSA-N	3	2	580.734	5.437	40	30		KKEBLP
CC(C)(C)[NH+]=C(CCC(C#N)(C#N)CCC(Nc1ccccc1C#N)=[NH+]C(C)(C)C)Nc1ccccc1C#N	ZINC000017123457	553588181	/nfs/dbraw/zinc/58/81/81/553588181.db2.gz	OHLIEKUTHOAYHK-UHFFFAOYSA-N	2	2	520.685	6.560	40	30		KKEBLP
C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](/[NH+]=C/c6ccccc6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](C)C[NH2+][C@H]12	ZINC000118936352	571447910	/nfs/dbraw/zinc/44/79/10/571447910.db2.gz	OGVVMTHUBVIIOA-BSYLPWKPSA-N	2	2	534.785	6.170	40	30		KKEBLP
C[NH+](C)CCSc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2SCC[NH+](C)C)=C(Cl)C1=O	ZINC000001670306	551688597	/nfs/dbraw/zinc/68/85/97/551688597.db2.gz	PMIDWLOBDIQKJT-UHFFFAOYSA-N	2	2	565.592	5.571	40	30		KKEBLP
C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](/[NH+]=C\c7ccccc7O)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1	ZINC000118936349	571447924	/nfs/dbraw/zinc/44/79/24/571447924.db2.gz	OGVVMTHUBVIIOA-STHCZROWSA-N	2	2	534.785	6.170	40	30		KKEBLP
C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](/[NH+]=C\c6ccccc6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](C)C[NH2+][C@H]12	ZINC000118936351	571447934	/nfs/dbraw/zinc/44/79/34/571447934.db2.gz	OGVVMTHUBVIIOA-UQDMTCSXSA-N	2	2	534.785	6.170	40	30		KKEBLP