smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[NH+]=Cc1c(N)ncnc1Nc1ccc2n[nH]cc2c1	ZINC000029044779	581096182	/nfs/dbraw/zinc/09/61/82/581096182.db2.gz	NTGHOCDQFNLSLU-NGYBGAFCSA-N	1	2	283.295	1.659	1	30		CDEFLO
COc1cc(/C=[NH+]\N(C)C)cc(/C=N/N(C)C)c1O	ZINC000006041345	170170783	/nfs/dbraw/zinc/17/07/83/170170783.db2.gz	ZKGVHKYIQOMBMU-DJJIWSAGSA-N	1	2	264.329	1.192	1	30		CDEFLO
COCC#C[C@H]1c2cc(O)c(OC)cc2CC[N@H+]1C	ZINC000045347196	175361259	/nfs/dbraw/zinc/36/12/59/175361259.db2.gz	BURMEHSWUGTTOX-ZDUSSCGKSA-N	1	2	261.321	1.580	1	30		CDEFLO
COCC#C[C@H]1c2cc(O)c(OC)cc2CC[N@@H+]1C	ZINC000045347196	175361261	/nfs/dbraw/zinc/36/12/61/175361261.db2.gz	BURMEHSWUGTTOX-ZDUSSCGKSA-N	1	2	261.321	1.580	1	30		CDEFLO
C=CCN1C[C@H](c2[nH]c(C)c(-c3cnn(C)c3)[nH+]2)CC1=O	ZINC000020601719	171266775	/nfs/dbraw/zinc/26/67/75/171266775.db2.gz	RBXJZJKQNLVRAT-LLVKDONJSA-N	1	2	285.351	1.621	1	30		CDEFLO
Cc1c(Cl)c(C#N)ccc1/[NH+]=C1\OC[C@@H]2[C@@H](O)CCN12	ZINC000040412674	174254847	/nfs/dbraw/zinc/25/48/47/174254847.db2.gz	MNCIEDZVIIWLCH-PDXPXHEVSA-N	1	2	291.738	1.973	1	30		CDEFLO
C(=NNC1=[NH+]CCN1)c1cccc2cc3cccnc3nc12	ZINC000040510723	174304591	/nfs/dbraw/zinc/30/45/91/174304591.db2.gz	PKOJCHOPXZAVNL-JMIUGGIZSA-N	1	2	290.330	1.666	1	30		CDEFLO
N#CCSc1[nH+]cnc2c1cnn2Cc1cccnc1	ZINC000028895344	171580001	/nfs/dbraw/zinc/58/00/01/171580001.db2.gz	PVQISZHYVPDTCN-UHFFFAOYSA-N	1	2	282.332	1.885	1	30		CDEFLO
C(=NNC1=[NH+]CCN1)c1cccc2cc3ncccc3nc12	ZINC000038156777	174134391	/nfs/dbraw/zinc/13/43/91/174134391.db2.gz	OQGQSEQDFSPMFR-JMIUGGIZSA-N	1	2	290.330	1.666	1	30		CDEFLO
CNc1nc(NC2(C#N)CCCCC2)nc(-n2cc[nH+]c2)n1	ZINC000096924109	185130797	/nfs/dbraw/zinc/13/07/97/185130797.db2.gz	DKLOYHUMKYCZKE-UHFFFAOYSA-N	1	2	298.354	1.737	1	30		CDEFLO
COC(=O)CCc1c[nH+]cn1Cc1ccc(C#N)cc1	ZINC000045337707	175360739	/nfs/dbraw/zinc/36/07/39/175360739.db2.gz	JXQFVDJVIUDSGF-UHFFFAOYSA-N	1	2	269.304	1.909	1	30		CDEFLO
FC(F)(F)c1ccnc(C#CCn2cc[nH+]c2)n1	ZINC000585145349	357582867	/nfs/dbraw/zinc/58/28/67/357582867.db2.gz	OTMJMRLUDWVOLG-UHFFFAOYSA-N	1	2	252.199	1.744	2	30		CDEFLO
C=CCN1C[C@@H](c2[nH]c(C)c(-c3cnn(C)c3)[nH+]2)CC1=O	ZINC000020601718	171266824	/nfs/dbraw/zinc/26/68/24/171266824.db2.gz	RBXJZJKQNLVRAT-NSHDSACASA-N	1	2	285.351	1.621	1	30		CDEFLO
FC(F)(F)c1cc(C#CCn2cc[nH+]c2)ncn1	ZINC000585145327	358211781	/nfs/dbraw/zinc/21/17/81/358211781.db2.gz	NOIHBANHSWFVIO-UHFFFAOYSA-N	1	2	252.199	1.744	2	30		CDEFLO
COc1ccc(OC)c(CC#Cc2c[nH+]c(N)nc2N)c1	ZINC000040423104	174258256	/nfs/dbraw/zinc/25/82/56/174258256.db2.gz	UVQNCTDTAXLPKN-UHFFFAOYSA-N	1	2	284.319	1.252	1	30		CDEFLO
N#Cc1ccc(Cn2cc[nH+]c2)c2occc(=O)c12	ZINC000013861987	170605116	/nfs/dbraw/zinc/60/51/16/170605116.db2.gz	IWRXOKSEHSFWNH-UHFFFAOYSA-N	1	2	251.245	1.909	1	30		CDEFLO
COC(=O)[C@]1(c2ccc(C#N)cc2F)CCc2c[nH+]cn21	ZINC000103231321	185817985	/nfs/dbraw/zinc/81/79/85/185817985.db2.gz	CRLPEWCHUMEPPN-OAHLLOKOSA-N	1	2	285.278	1.757	1	30		CDEFLO
C#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH+]c[nH]c1C)C(=O)N2	ZINC000072108868	176317062	/nfs/dbraw/zinc/31/70/62/176317062.db2.gz	FNJRSYMEJOVUCU-GHXNOFRVSA-N	1	2	292.298	1.783	1	30		CDEFLO
COCC#C[C@]1(C)c2cc(O)c(OC)cc2CC[N@H+]1C	ZINC000045390189	175374880	/nfs/dbraw/zinc/37/48/80/175374880.db2.gz	UXMZTNXAQSPXRR-MRXNPFEDSA-N	1	2	275.348	1.754	1	30		CDEFLO
COCC#C[C@]1(C)c2cc(O)c(OC)cc2CC[N@@H+]1C	ZINC000045390189	175374881	/nfs/dbraw/zinc/37/48/81/175374881.db2.gz	UXMZTNXAQSPXRR-MRXNPFEDSA-N	1	2	275.348	1.754	1	30		CDEFLO
COCC#C[C@@]1(C)c2cc(O)c(OC)cc2CC[N@H+]1C	ZINC000045390185	175374834	/nfs/dbraw/zinc/37/48/34/175374834.db2.gz	UXMZTNXAQSPXRR-INIZCTEOSA-N	1	2	275.348	1.754	1	30		CDEFLO
COCC#C[C@@]1(C)c2cc(O)c(OC)cc2CC[N@@H+]1C	ZINC000045390185	175374836	/nfs/dbraw/zinc/37/48/36/175374836.db2.gz	UXMZTNXAQSPXRR-INIZCTEOSA-N	1	2	275.348	1.754	1	30		CDEFLO
CCCCOc1ccc(C=NNC(=[NH2+])NO)cc1	ZINC000071411199	176157193	/nfs/dbraw/zinc/15/71/93/176157193.db2.gz	WRBPCGXHAYGXKM-NTEUORMPSA-N	1	2	250.302	1.703	1	30		CDEFLO
CCOC(=O)NC(=S)NN(C)C1=[NH+]CC(C)(C)S1	ZINC000006385551	170197387	/nfs/dbraw/zinc/19/73/87/170197387.db2.gz	JLJRKLQSICAXDV-UHFFFAOYSA-N	1	2	290.414	1.747	1	30		CDEFLO
CC(C)COc1ncccc1/C(=N/O)n1cc[nH+]c1	ZINC000072102132	176315786	/nfs/dbraw/zinc/31/57/86/176315786.db2.gz	QPXZSBVZIFLCDS-VBKFSLOCSA-N	1	2	260.297	1.997	1	30		CDEFLO
C/C(=N\NC(N)=S)c1ccc(-n2cc[nH+]c2)cc1	ZINC000004864487	170032725	/nfs/dbraw/zinc/03/27/25/170032725.db2.gz	ZOILVMKKLKIFCL-OQLLNIDSSA-N	1	2	259.338	1.430	3	30		CDEFLO
CC(C)(C)c1ccc(/C=[NH+]/CCS(N)(=O)=O)cc1	ZINC000045301086	175354827	/nfs/dbraw/zinc/35/48/27/175354827.db2.gz	KYYQVPLISNAOAE-XNTDXEJSSA-N	1	2	268.382	1.692	1	30	in-vivo	CDEFLO
COCC#C[C@@H]1c2cc(O)c(OC)cc2CC[N@H+]1C	ZINC000045347199	175361310	/nfs/dbraw/zinc/36/13/10/175361310.db2.gz	BURMEHSWUGTTOX-CYBMUJFWSA-N	1	2	261.321	1.580	1	30		CDEFLO
COCC#C[C@@H]1c2cc(O)c(OC)cc2CC[N@@H+]1C	ZINC000045347199	175361312	/nfs/dbraw/zinc/36/13/12/175361312.db2.gz	BURMEHSWUGTTOX-CYBMUJFWSA-N	1	2	261.321	1.580	1	30		CDEFLO