smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C(N)Nc1ccc(C(=O)Oc2cccc3cccnc32)cc1	ZINC000005846183	181289149	/nfs/dbraw/zinc/28/91/49/181289149.db2.gz	NMSDAYXPBQAAGR-UHFFFAOYSA-N	0	1	306.325	2.359	1	30		DEEFMN
COc1cccc(C=NN2C(=S)N=NC2c2cc(C)n[nH]2)c1	ZINC000015986231	182028259	/nfs/dbraw/zinc/02/82/59/182028259.db2.gz	DFOZGTXMYWQLLJ-NVNXTCNLSA-N	0	1	314.374	2.156	1	30		DEEFMN
C#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH]c(CC)nc1C)C(=O)N2	ZINC000072108869	191038182	/nfs/dbraw/zinc/03/81/82/191038182.db2.gz	ORKOHXAJFGRZCL-LCYFTJDESA-N	0	1	320.352	2.345	1	30		DEEFMN
N#C[C@]1(NC(=O)[C@@H](N)Cc2ccccc2F)C[C@H]1c1ccccc1	ZINC000040979434	183154508	/nfs/dbraw/zinc/15/45/08/183154508.db2.gz	XIMJYDLECPMKMN-VDZJLULYSA-N	0	1	323.371	2.262	1	30		DEEFMN
CCOC(=O)C1=C(O)C=C(NC(=O)c2ccc(C)cc2)C[C@H]1C	ZINC000040872988	183145346	/nfs/dbraw/zinc/14/53/46/183145346.db2.gz	PKNXAYWIXPCTBX-MLGOLLRUSA-N	0	1	315.369	2.397	1	30		DEEFMN
Cc1nc(-c2cccc(Cl)c2Cl)[nH]c1C(=O)N=C(N)N	ZINC000040898689	183146935	/nfs/dbraw/zinc/14/69/35/183146935.db2.gz	JLVCNWRITJODJA-UHFFFAOYSA-N	0	1	312.160	2.106	1	30		DEEFMN
O=C(c1ccc(O)cc1O)C1=Cc2cc(O)c(O)cc2CO1	ZINC000014638395	560223510	/nfs/dbraw/zinc/22/35/10/560223510.db2.gz	JVHQCSIULHYFLP-UHFFFAOYSA-N	0	1	300.266	2.263	1	30	biogenic,in-vitro	DEEFMN
CCCn1c([O-])c(C#N)c(C)c(C[N@H+]2CCC[C@@H](C)C2)c1=O	ZINC000019973693	182172012	/nfs/dbraw/zinc/17/20/12/182172012.db2.gz	QCHBOQHRGXSTIX-GFCCVEGCSA-N	0	1	303.406	2.376	1	30		DEEFMN
CCOC(=O)C1=C(O)C=C(NC(=O)c2ccc(C)cc2)C[C@@H]1C	ZINC000040872992	183145293	/nfs/dbraw/zinc/14/52/93/183145293.db2.gz	PKNXAYWIXPCTBX-BLLLJJGKSA-N	0	1	315.369	2.397	1	30		DEEFMN
CC[C@@H](C)C[C@]1(C)C=CC(=C2C(=O)O[C@H](CC(=O)OC)C2=O)O1	ZINC000096937419	185393108	/nfs/dbraw/zinc/39/31/08/185393108.db2.gz	WINHGWXNBYXACQ-NBDPGLAOSA-N	0	1	322.357	2.079	1	30		DEEFMN
CC[C@@H](C)C[C@]1(C)C=CC(=C2C(=O)OC(CC(=O)OC)C2=O)O1	ZINC000096937419	185393109	/nfs/dbraw/zinc/39/31/09/185393109.db2.gz	WINHGWXNBYXACQ-NBDPGLAOSA-N	0	1	322.357	2.079	1	30		DEEFMN
O=C1C(Cc2ccccc2)=N/C(=C\c2ccccc2)C(=O)N1O	ZINC000005117348	181205040	/nfs/dbraw/zinc/20/50/40/181205040.db2.gz	IXZDGSWOKFRNJQ-PTNGSMBKSA-N	0	1	306.321	2.469	1	30		DEEFMN
COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O	ZINC000095583089	185381277	/nfs/dbraw/zinc/38/12/77/185381277.db2.gz	HAJSIZYRDXXXND-LBPRGKRZSA-N	0	1	300.314	2.093	1	30		DEEFMN
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2	ZINC000005137921	181208985	/nfs/dbraw/zinc/20/89/85/181208985.db2.gz	ALNKTVLUDWIWIH-HLQCWHFUSA-N	0	1	312.413	2.313	1	30		DEEFMN
COc1ccccc1/C=C1\C(=O)NN(c2ccc(C#N)cc2)C1=O	ZINC000040893705	183147024	/nfs/dbraw/zinc/14/70/24/183147024.db2.gz	KEWITSVOFCJIQA-XNTDXEJSSA-N	0	1	319.320	2.028	1	30		DEEFMN
N/C(=N\O)N1CCC2(CC1)Oc1ccccc1[C@@H]2n1cccc1	ZINC000029252634	182557620	/nfs/dbraw/zinc/55/76/20/182557620.db2.gz	FWWGEQNXTMIANH-HNNXBMFYSA-N	0	1	312.373	2.008	1	30		DEEFMN
N#C[C@]1(NC(=O)[C@H](N)Cc2cccs2)C[C@H]1c1ccccc1	ZINC000040917110	183147883	/nfs/dbraw/zinc/14/78/83/183147883.db2.gz	FUYOZZGSCQXNCB-ZMSDIMECSA-N	0	1	311.410	2.184	1	30		DEEFMN
CCOC(=O)C1=C(O)C=C(NC(=O)c2ccc(C)cc2)C[C@H]1C	ZINC000040872990	183145109	/nfs/dbraw/zinc/14/51/09/183145109.db2.gz	PKNXAYWIXPCTBX-WBMJQRKESA-N	0	1	315.369	2.397	1	30		DEEFMN
N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1	ZINC000040404481	183062241	/nfs/dbraw/zinc/06/22/41/183062241.db2.gz	FUYOZZGSCQXNCB-VYDXJSESSA-N	0	1	311.410	2.184	1	30	in-vivo	DEEFMN
CC(=O)OC1=C(O)c2ccccc2C(=O)C1=C[C@H]1OC1(C)C	ZINC000040584381	183104930	/nfs/dbraw/zinc/10/49/30/183104930.db2.gz	PPGZLUDRVSGAPC-CYBMUJFWSA-N	0	1	300.310	2.450	1	30		DEEFMN
CCOC(=O)C1=C(O)C=C(NC(=O)c2ccc(C)cc2)C[C@@H]1C	ZINC000040872994	183145590	/nfs/dbraw/zinc/14/55/90/183145590.db2.gz	PKNXAYWIXPCTBX-LRDDRELGSA-N	0	1	315.369	2.397	1	30		DEEFMN
CCOC(=O)[C@@H](Cc1cccn1C(=O)OC(C)(C)C)[N+](=O)[O-]	ZINC000006403331	181338073	/nfs/dbraw/zinc/33/80/73/181338073.db2.gz	TVQICTGPWJLMRC-LLVKDONJSA-N	0	1	312.322	2.022	1	30		DEEFMN
CCNC(=N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1	ZINC000003930647	181058031	/nfs/dbraw/zinc/05/80/31/181058031.db2.gz	AFFLTLMYNTVPHJ-UHFFFAOYSA-N	0	1	317.418	2.002	1	30		DEEFMN
CC(=O)OC1=C(O)c2ccccc2C(=O)C1=C[C@@H]1OC1(C)C	ZINC000040584383	183105200	/nfs/dbraw/zinc/10/52/00/183105200.db2.gz	PPGZLUDRVSGAPC-ZDUSSCGKSA-N	0	1	300.310	2.450	1	30		DEEFMN
COc1cc(O)cc(O)c1C(=O)/C=C\c1c(O)cccc1O	ZINC000085540923	290903141	/nfs/dbraw/zinc/90/31/41/290903141.db2.gz	XFUBPGKNMBCAHX-WAYWQWQTSA-N	0	1	302.282	2.414	1	30	biogenic,in-vitro	DEEFMN
N#Cc1c(=O)[nH]c(NCc2ccccc2)nc1-c1cccnc1	ZINC000003649618	181043517	/nfs/dbraw/zinc/04/35/17/181043517.db2.gz	KWXJNVZFKWQVGJ-UHFFFAOYSA-N	0	1	303.325	2.316	1	30		DEEFMN
CCCn1c([O-])c(C#N)c(C)c(C[N@H+]2CCC[C@H](C)C2)c1=O	ZINC000019973694	182172034	/nfs/dbraw/zinc/17/20/34/182172034.db2.gz	QCHBOQHRGXSTIX-LBPRGKRZSA-N	0	1	303.406	2.376	1	30		DEEFMN
O=C(c1ccc(O)cc1O)C1=Cc2ccc(O)c(O)c2CO1	ZINC000014638400	560223490	/nfs/dbraw/zinc/22/34/90/560223490.db2.gz	LDCYWAYHOOYPSR-UHFFFAOYSA-N	0	1	300.266	2.263	1	30	biogenic,in-vitro	DEEFMN
COc1ccc(C=NN2C(=S)N=NC2c2cc(C)n[nH]2)cc1	ZINC000015987727	182027966	/nfs/dbraw/zinc/02/79/66/182027966.db2.gz	UUWXAAWKRGMANU-NVNXTCNLSA-N	0	1	314.374	2.156	1	30		DEEFMN
Cc1nc(-c2cc(Cl)cc(Cl)c2)[nH]c1C(=O)N=C(N)N	ZINC000040898693	183147133	/nfs/dbraw/zinc/14/71/33/183147133.db2.gz	QZICHKWTDUXULJ-UHFFFAOYSA-N	0	1	312.160	2.106	1	30		DEEFMN
Cc1nc(-c2cc(Cl)ccc2Cl)[nH]c1C(=O)N=C(N)N	ZINC000040403786	183061301	/nfs/dbraw/zinc/06/13/01/183061301.db2.gz	RBSJUYZAGWFKLT-UHFFFAOYSA-N	0	1	312.160	2.106	1	30		DEEFMN