smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-n2nc3c(n2)/C(=N/[O-])CC/C3=N\[O-])cc1	ZINC000013122728	357029414	/nfs/dbraw/zinc/02/94/14/357029414.db2.gz	INGYIBGIPWINEO-OTYYAQKOSA-N	-2	0	271.280	1.726	40	30		CDEBRL
O=C([O-])/C=C/C(=O)c1cc(Br)ccc1[O-]	ZINC000072207234	390244856	/nfs/dbraw/zinc/24/48/56/390244856.db2.gz	SBZSGCPCWJYOFQ-ONEGZZNKSA-N	-2	0	271.066	1.978	40	30		CDEBRL
O=C([N-][C@@H]1c2ccsc2/C(=N\[O-])[C@H]1O)C(F)(F)F	ZINC000104315540	358955155	/nfs/dbraw/zinc/95/51/55/358955155.db2.gz	XXPSPOTXMUYWET-BPJJZCAYSA-N	-2	0	280.227	1.021	40	30		CDEBRL
[O-]/N=C/c1nnc2sc(-c3ccccc3/C=N/[O-])nn12	ZINC000041127181	361787700	/nfs/dbraw/zinc/78/77/00/361787700.db2.gz	DXYUXRMXBPDMGO-BYDSPXIWSA-N	-2	0	288.292	1.469	40	30		CDEBRL
O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=N\[O-])cc1/C=N\[O-]	ZINC000004701213	304801179	/nfs/dbraw/zinc/80/11/79/304801179.db2.gz	MIVQDXLJUZCALX-UIYSNZQUSA-N	-2	0	254.158	1.119	40	30		CDEBRL
CC(C)(C=O)[C@H](c1ccccc1)C(C(=O)[O-])C(=O)[O-]	ZINC000003843410	169914823	/nfs/dbraw/zinc/91/48/23/169914823.db2.gz	OQMWVIRVFYXWOP-LLVKDONJSA-N	-2	0	264.277	1.781	40	30		CDEBRL
O=[N+]([O-])c1cc(Br)cc(/C=N/[O-])c1[O-]	ZINC000000375081	304798756	/nfs/dbraw/zinc/79/87/56/304798756.db2.gz	NRWGLTGCPHYWGW-YCRREMRBSA-N	-2	0	261.031	1.871	40	30		CDEBRL
O=C([O-])C#Cc1cc(Br)cc(/C=C/C(=O)[O-])c1	ZINC000003844945	304024458	/nfs/dbraw/zinc/02/44/58/304024458.db2.gz	BSNATECEALYKHU-HNQUOIGGSA-N	-2	0	295.088	1.983	40	30		CDEBRL
O=C([O-])CCCC(=NNc1ccccc1)C(=O)[O-]	ZINC000004692502	356041084	/nfs/dbraw/zinc/04/10/84/356041084.db2.gz	UDMZGDSDLZISIR-GXDHUFHOSA-N	-2	0	250.254	1.794	40	30		CDEBRL
CCc1n[n-]c(=N/N=C/c2c(O)ccc3ccccc32)n1N	ZINC000408720020	356109778	/nfs/dbraw/zinc/10/97/78/356109778.db2.gz	IVHDJUVCNQOVME-RQZCQDPDSA-N	-2	0	296.334	1.281	40	30		CDEBRL
Cc1ccccc1NN=C(CCC(=O)[O-])C(=O)[O-]	ZINC000016362851	356438402	/nfs/dbraw/zinc/43/84/02/356438402.db2.gz	NHNGVFMFWXTXBV-GXDHUFHOSA-N	-2	0	250.254	1.712	40	30		CDEBRL
[O-]c1c(Cl)cc(CN=Nc2nnn[n-]2)cc1Cl	ZINC000100949466	364273558	/nfs/dbraw/zinc/27/35/58/364273558.db2.gz	VOOFZGBSPCBRAT-QDEBKDIKSA-N	-2	0	273.083	1.658	40	30		CDEBRL
CCOc1ccc(NN=C(CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005004330	170053836	/nfs/dbraw/zinc/05/38/36/170053836.db2.gz	KORHYYRUTJBHHY-RVDMUPIBSA-N	-2	0	280.280	1.803	40	30		CDEBRL
COc1ccc(-c2c(C#N)c([O-])[n-]c(=O)c2C#N)cc1	ZINC000008612712	295045393	/nfs/dbraw/zinc/04/53/93/295045393.db2.gz	VUHBDESKJWHRNI-UHFFFAOYSA-N	-2	0	267.244	1.912	40	30		CDEBRL
N#Cc1ccc(S[C@H](CC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])c1	ZINC000016384383	373123010	/nfs/dbraw/zinc/12/30/10/373123010.db2.gz	JJYVITSHCGUMNW-SECBINFHSA-N	-2	0	296.260	1.486	40	30		CDEBRL
N#Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000009234848	303186781	/nfs/dbraw/zinc/18/67/81/303186781.db2.gz	RLFLBMBTRSGZJM-AATRIKPKSA-N	-2	0	284.231	1.426	40	30		CDEBRL
[N-]=[N+]=Nc1nonc1NCNc1nonc1N=[N+]=[N-]	ZINC000016136384	397767477	/nfs/dbraw/zinc/76/74/77/397767477.db2.gz	DFIDWEASQIOGRO-UHFFFAOYSA-N	-2	0	264.169	1.818	40	30		CDEBRL
N#Cc1cccn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000147929989	303208398	/nfs/dbraw/zinc/20/83/98/303208398.db2.gz	MZOOLURYPOPVFZ-UHFFFAOYSA-N	-2	0	256.217	1.745	40	30		CDEBRL
O=C([N-][C@H]1c2ccsc2/C(=N/[O-])[C@H]1O)C(F)(F)F	ZINC000005822585	303995661	/nfs/dbraw/zinc/99/56/61/303995661.db2.gz	XXPSPOTXMUYWET-UJAKGBBPSA-N	-2	0	280.227	1.021	40	30		CDEBRL
O=C([O-])c1cccc(-c2ccc(CN=Nc3nnn[n-]3)o2)c1	ZINC000004893862	230369203	/nfs/dbraw/zinc/36/92/03/230369203.db2.gz	UPZHAFAEPFBISJ-VGOFMYFVSA-N	-2	0	298.262	1.604	40	30		CDEBRL
N#Cc1c([O-])[n-]c(=O)nc1-c1c(O)ccc2ccccc21	ZINC000408718562	303177474	/nfs/dbraw/zinc/17/74/74/303177474.db2.gz	YVPDBGMCCFAQBL-UHFFFAOYSA-N	-2	0	279.255	1.873	40	30		CDEBRL
O=C([O-])c1ccccc1-c1ccc(CN=Nc2nnn[n-]2)o1	ZINC000006528909	170210954	/nfs/dbraw/zinc/21/09/54/170210954.db2.gz	HLDRLDKHFUYDSA-VGOFMYFVSA-N	-2	0	298.262	1.604	40	30		CDEBRL
N#Cc1cc(Br)c([O-])c(CC(=O)[O-])c1	ZINC000225723737	393197470	/nfs/dbraw/zinc/19/74/70/393197470.db2.gz	QKBNSLHNEATBKW-UHFFFAOYSA-N	-2	0	256.055	1.653	40	30		CDEBRL
N#Cc1cccn1-c1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000223742620	303208321	/nfs/dbraw/zinc/20/83/21/303208321.db2.gz	ZMHJJLRIVWLWPG-UHFFFAOYSA-N	-2	0	256.217	1.745	40	30		CDEBRL
O=C([N-][C@@H]1c2ccsc2/C(=N/[O-])[C@H]1O)C(F)(F)F	ZINC000038183507	174136116	/nfs/dbraw/zinc/13/61/16/174136116.db2.gz	XXPSPOTXMUYWET-YLWHLKLDSA-N	-2	0	280.227	1.021	40	30		CDEBRL
O=[N+]([O-])c1cc(Br)c([O-])c(C=N[O-])c1	ZINC000250770008	334349869	/nfs/dbraw/zinc/34/98/69/334349869.db2.gz	YZRIURQYCIFSOM-UHFFFAOYSA-N	-2	0	261.031	1.871	40	30		CDEBRL
CCc1n[n-]c(=S)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000024037297	359273031	/nfs/dbraw/zinc/27/30/31/359273031.db2.gz	SLTYPVVVPGVIPX-WUXMJOGZSA-N	-2	0	293.308	1.999	40	30		CDEBRL
CC(C)(C=O)[C@@H](c1ccccc1)C(C(=O)[O-])C(=O)[O-]	ZINC000003843409	356009727	/nfs/dbraw/zinc/00/97/27/356009727.db2.gz	OQMWVIRVFYXWOP-NSHDSACASA-N	-2	0	264.277	1.781	40	30		CDEBRL
[O-]c1c(Cl)cc(CN=Nc2nnn[n-]2)cc1Cl	ZINC000100949464	364272887	/nfs/dbraw/zinc/27/28/87/364272887.db2.gz	VOOFZGBSPCBRAT-JYOAFUTRSA-N	-2	0	273.083	1.658	40	30		CDEBRL
C[C@H](CC(=O)[O-])[C@]1(C)C(C(=O)[O-])=CC(=O)[C@@H]2[C@H]1C2(C)C	ZINC001772591596	1159185138	/nfs/dbraw/zinc/18/51/38/1159185138.db2.gz	HNFAJOSQVPVPAR-VRMMETCMSA-N	-2	0	280.320	1.969	40	30		CDEBRL
N#Cc1ccc(S[C@@H](CC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])c1	ZINC000016384386	373092168	/nfs/dbraw/zinc/09/21/68/373092168.db2.gz	JJYVITSHCGUMNW-VIFPVBQESA-N	-2	0	296.260	1.486	40	30		CDEBRL
O=C([O-])CCCC(=NNc1ccccc1)C(=O)[O-]	ZINC000016969549	363946468	/nfs/dbraw/zinc/94/64/68/363946468.db2.gz	UDMZGDSDLZISIR-UVTDQMKNSA-N	-2	0	250.254	1.794	40	30		CDEBRL
O=C([N-][C@H]1c2ccsc2/C(=N\[O-])[C@H]1O)C(F)(F)F	ZINC000104315537	358955191	/nfs/dbraw/zinc/95/51/91/358955191.db2.gz	XXPSPOTXMUYWET-PHZCRKQBSA-N	-2	0	280.227	1.021	40	30		CDEBRL
Cc1[n-]c(=O)c(C#N)c(C(=O)[O-])c1Br	ZINC000225724632	375191594	/nfs/dbraw/zinc/19/15/94/375191594.db2.gz	BFCKAHTYGPOROM-UHFFFAOYSA-N	-2	0	257.043	1.016	40	30		CDEBRL
CCOc1ccc(NN=C(CCC(=O)[O-])C(=O)[O-])cc1	ZINC000005576293	170115432	/nfs/dbraw/zinc/11/54/32/170115432.db2.gz	KORHYYRUTJBHHY-PTNGSMBKSA-N	-2	0	280.280	1.803	40	30		CDEBRL
[O-]/N=C1/CC/C(=N/[O-])c2nn(-c3ccccc3)nc21	ZINC000100506805	303516615	/nfs/dbraw/zinc/51/66/15/303516615.db2.gz	ISMAEHNPPOOFBE-VULZFCBJSA-N	-2	0	257.253	1.418	40	30		CDEBRL
O=C([O-])CCC(=NNc1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000016450234	356440079	/nfs/dbraw/zinc/44/00/79/356440079.db2.gz	JDPZQWVJUVAGEV-MDWZMJQESA-N	-2	0	281.224	1.312	40	30		CDEBRL
C=CCNC(=S)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000216930786	189707404	/nfs/dbraw/zinc/70/74/04/189707404.db2.gz	AIZOLWYQUWYBHH-UHFFFAOYSA-N	-2	0	280.305	1.555	40	30		CDEBRL
N#Cc1c(SCC(=O)[O-])nsc1SCC(=O)[O-]	ZINC000001737118	373089366	/nfs/dbraw/zinc/08/93/66/373089366.db2.gz	WBCLPYHLYGPFKH-UHFFFAOYSA-N	-2	0	290.347	1.368	40	30		CDEBRL
O=[N+]([O-])c1cc(Br)cc(C=N[O-])c1[O-]	ZINC000254868182	370237633	/nfs/dbraw/zinc/23/76/33/370237633.db2.gz	NRWGLTGCPHYWGW-UHFFFAOYSA-N	-2	0	261.031	1.871	40	30		CDEBRL
C[C@H](CC(=O)[O-])[C@]1(C)C(C(=O)[O-])=CC(=O)[C@H]2[C@@H]1C2(C)C	ZINC001772591593	1159185361	/nfs/dbraw/zinc/18/53/61/1159185361.db2.gz	HNFAJOSQVPVPAR-ONLOKYGWSA-N	-2	0	280.320	1.969	40	30		CDEBRL