smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1[nH+]c(-c2ccccc2)cn1/N=C/c1ccc(F)cc1	ZINC000007674836	170297276	/nfs/dbraw/zinc/29/72/76/170297276.db2.gz	ZKFLWJAVKHDNBY-VXLYETTFSA-N	1	2	280.306	3.154	1	30		CGEFLO
Cc1[nH+]c2ccc(CCc3ccccc3)cn2c1CC#N	ZINC000026174574	171474959	/nfs/dbraw/zinc/47/49/59/171474959.db2.gz	YAXHMNFYOPQWKP-UHFFFAOYSA-N	1	2	275.355	3.494	1	30		CGEFLO
[NH2+]=c1ccn(C/C(=N\O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000095616657	185016522	/nfs/dbraw/zinc/01/65/22/185016522.db2.gz	AETYFJVICSRDEE-GHRIWEEISA-N	1	2	296.157	3.153	1	30		CGEFLO
Fc1ccccc1C=NNc1cc[nH+]c2ccccc12	ZINC000045195059	175326752	/nfs/dbraw/zinc/32/67/52/175326752.db2.gz	NNQDPQFGGBVGRR-YBFXNURJSA-N	1	2	265.291	3.242	1	30		CGEFLO
O=[N+]([O-])c1ccccc1C=NNc1cc[nH+]c2ccccc12	ZINC000045189713	175326445	/nfs/dbraw/zinc/32/64/45/175326445.db2.gz	MQTKDDJFPIBTLA-WOJGMQOQSA-N	1	2	292.298	3.011	1	30		CGEFLO
N#Cc1ccc(Cn2c[nH+]cc2-c2ccccc2)cc1	ZINC000045358257	175361987	/nfs/dbraw/zinc/36/19/87/175361987.db2.gz	HPKNNFRLCPHIRD-UHFFFAOYSA-N	1	2	259.312	3.470	1	30	in-vivo	CGEFLO
Nc1[nH+]c(-c2cccnc2)cn1/N=C/c1ccc(Cl)cc1	ZINC000045393114	175375350	/nfs/dbraw/zinc/37/53/50/175375350.db2.gz	UFQNUARXPLOHOS-UFWORHAWSA-N	1	2	297.749	3.063	1	30		CGEFLO
Cc1[nH][nH]c(=O)c1C=[NH+]Cc1cccc(C(F)(F)F)c1	ZINC000095547885	185008142	/nfs/dbraw/zinc/00/81/42/185008142.db2.gz	KTIPSLZAUBKYDR-REZTVBANSA-N	1	2	283.253	3.062	1	30		CGEFLO
O=C(CCCCCCc1[nH]c2ccc(Cl)cc2[nH+]1)NO	ZINC000096914752	185129286	/nfs/dbraw/zinc/12/92/86/185129286.db2.gz	ITMQMELYTRQGES-UHFFFAOYSA-N	1	2	295.770	3.215	1	30		CGEFLO
C#CC[N@@H+](C)Cc1coc(-c2ccccc2Cl)n1	ZINC000072180085	176334538	/nfs/dbraw/zinc/33/45/38/176334538.db2.gz	RVHLOIBIBJLBKS-UHFFFAOYSA-N	1	2	260.724	3.060	1	30		CGEFLO
C#CC[N@H+](C)Cc1coc(-c2ccccc2Cl)n1	ZINC000072180085	176334539	/nfs/dbraw/zinc/33/45/39/176334539.db2.gz	RVHLOIBIBJLBKS-UHFFFAOYSA-N	1	2	260.724	3.060	1	30		CGEFLO
O/N=C(/c1ccccc1-c1ccccc1)n1cc[nH+]c1	ZINC000072103365	176315777	/nfs/dbraw/zinc/31/57/77/176315777.db2.gz	RMWRRYKSOGQQAX-VLGSPTGOSA-N	1	2	263.300	3.234	1	30		CGEFLO
CN(C)c1ccc(C=[NH+]Nc2ccc(F)cc2F)cc1	ZINC000005161885	170072679	/nfs/dbraw/zinc/07/26/79/170072679.db2.gz	VIFQFXZBLMJRCE-VCHYOVAHSA-N	1	2	275.302	3.477	1	30		CGEFLO
C#CC[NH+](CC#C)C12C[C@H]3CC(C[C@@H](C1)c1ccccc13)O2	ZINC000045337908	175360880	/nfs/dbraw/zinc/36/08/80/175360880.db2.gz	IPRWMJMWIIKDBT-HLVUACMISA-N	1	2	291.394	3.105	1	30		CGEFLO
Cc1cccc(C=NNc2cc(C)[nH+]c3ccc(F)cc23)n1	ZINC000045192722	175326582	/nfs/dbraw/zinc/32/65/82/175326582.db2.gz	LDGGINMSVQJODQ-VXLYETTFSA-N	1	2	294.333	3.254	1	30		CGEFLO
Cc1cccc(Oc2ccc(/C(=N/O)n3cc[nH+]c3)cn2)c1	ZINC000072184150	176335077	/nfs/dbraw/zinc/33/50/77/176335077.db2.gz	PIRNHNDGLFHCFZ-MNDPQUGUSA-N	1	2	294.314	3.063	1	30		CGEFLO
C[NH+]=C1N[C@H](c2ccccc2)N(c2ccccc2)S1	ZINC000006228526	170183789	/nfs/dbraw/zinc/18/37/89/170183789.db2.gz	NLGYLTIIYUZXHL-AWEZNQCLSA-N	1	2	269.373	3.429	1	30		CGEFLO
[NH2+]=c1ccn(C/C(=N/O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000045186832	175326198	/nfs/dbraw/zinc/32/61/98/175326198.db2.gz	AETYFJVICSRDEE-LGMDPLHJSA-N	1	2	296.157	3.153	1	30		CGEFLO
Cc1ccsc1/C=N/n1cc(-c2ccccc2)[nH+]c1N	ZINC000007674875	170297291	/nfs/dbraw/zinc/29/72/91/170297291.db2.gz	SFEIJMNHPCOWLM-RQZCQDPDSA-N	1	2	282.372	3.384	1	30		CGEFLO
COc1ccc2[nH+]ccc(NN=Cc3ccccc3)c2c1	ZINC000045335316	175360640	/nfs/dbraw/zinc/36/06/40/175360640.db2.gz	AGNHPXUHRUUYQH-XDHOZWIPSA-N	1	2	277.327	3.111	1	30		CGEFLO
COc1ccc2[nH+]ccc(NN=Cc3ccccc3F)c2c1	ZINC000045192214	175326699	/nfs/dbraw/zinc/32/66/99/175326699.db2.gz	DCBOQSNDWLXTAJ-RGVLZGJSSA-N	1	2	295.317	3.250	1	30		CGEFLO
Fc1cccc(C=NNc2cc[nH+]c3ccccc23)c1	ZINC000045229222	175334223	/nfs/dbraw/zinc/33/42/23/175334223.db2.gz	YUQLTJWAQQMLCY-YBFXNURJSA-N	1	2	265.291	3.242	1	30		CGEFLO
Fc1ccc(C=NNc2cc[nH+]c3ccccc23)cc1	ZINC000045324198	175359848	/nfs/dbraw/zinc/35/98/48/175359848.db2.gz	HGWXYWKZPGGNOT-YBFXNURJSA-N	1	2	265.291	3.242	1	30		CGEFLO
COc1ccc2[nH+]ccc(NN=Cc3cccc(F)c3)c2c1	ZINC000045209940	175328808	/nfs/dbraw/zinc/32/88/08/175328808.db2.gz	QOWWJODALVSKOM-RGVLZGJSSA-N	1	2	295.317	3.250	1	30		CGEFLO
C#CC[NH2+]Cc1coc(-c2ccc(Cl)cc2Cl)n1	ZINC000072182691	176335196	/nfs/dbraw/zinc/33/51/96/176335196.db2.gz	LORKLJDYQPJONY-UHFFFAOYSA-N	1	2	281.142	3.371	1	30		CGEFLO
CN(c1ccccc1)c1ccc(/C=[NH+]\N2CCOCC2)cc1	ZINC000012510303	170492128	/nfs/dbraw/zinc/49/21/28/170492128.db2.gz	WKBONCKMQBTCKE-CYVLTUHYSA-N	1	2	295.386	3.121	1	30		CGEFLO
O/N=C/c1cccc[n+]1Cc1csc2ccccc12	ZINC000045302338	175354880	/nfs/dbraw/zinc/35/48/80/175354880.db2.gz	CHQBVORNYCPTRQ-UHFFFAOYSA-O	1	2	269.349	3.045	1	30		CGEFLO
COc1ccc2[nH+]ccc(NN=Cc3ccc(F)cc3)c2c1	ZINC000045323208	175359693	/nfs/dbraw/zinc/35/96/93/175359693.db2.gz	QQWZVZGBCCNHEG-RGVLZGJSSA-N	1	2	295.317	3.250	1	30		CGEFLO
Cc1cccc2cc(C#N)c(NCCCn3cc[nH+]c3)nc12	ZINC000004861867	170032395	/nfs/dbraw/zinc/03/23/95/170032395.db2.gz	XKUITOUNUFZHCZ-UHFFFAOYSA-N	1	2	291.358	3.114	3	30		CGEFLO
Cc1[nH+]c2c(NCc3ccccc3)cccn2c1CC#N	ZINC000026169782	171474274	/nfs/dbraw/zinc/47/42/74/171474274.db2.gz	BJTDQWITZVTBGR-UHFFFAOYSA-N	1	2	276.343	3.321	1	30		CGEFLO
c1cn(CC(=NNc2ccccc2)c2ccccc2)c[nH+]1	ZINC000103215343	185816749	/nfs/dbraw/zinc/81/67/49/185816749.db2.gz	AYKKVYQBNCOUAP-JZJYNLBNSA-N	1	2	276.343	3.400	1	30		CGEFLO