smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1c2cc3c(cc2c(=O)n1C[C@H]1CO1)c(=O)n(C[C@H]1CO1)c3=O	ZINC000000158297	374352335	/nfs/dbraw/zinc/35/23/35/374352335.db2.gz	DCFMPVOLRQDQHW-YUMQZZPRSA-N	0	0	328.280	-1.290	50	30		EAEARN
O=c1c2cc3c(cc2c(=O)n1C[C@@H]1CO1)c(=O)n(C[C@@H]1CO1)c3=O	ZINC000000158301	374351809	/nfs/dbraw/zinc/35/18/09/374351809.db2.gz	DCFMPVOLRQDQHW-HTQZYQBOSA-N	0	0	328.280	-1.290	50	30		EAEARN
O=C(ON1C(=O)CCC1=O)[C@@H](O)[C@H](O)C(=O)ON1C(=O)CCC1=O	ZINC000001578646	526433365	/nfs/dbraw/zinc/43/33/65/526433365.db2.gz	NXVYSVARUKNFNF-UWVGGRQHSA-N	0	0	344.232	-3.077	50	30	in-vitro	EAEARN
O=C(ON1C(=O)CCC1=O)[C@H](O)[C@@H](O)C(=O)ON1C(=O)CCC1=O	ZINC000001578647	374237280	/nfs/dbraw/zinc/23/72/80/374237280.db2.gz	NXVYSVARUKNFNF-NXEZZACHSA-N	0	0	344.232	-3.077	50	30	in-vitro	EAEARN
CS(=O)(=O)OCCC(=O)NCNC(=O)CCOS(C)(=O)=O	ZINC000001688718	209782315	/nfs/dbraw/zinc/78/23/15/209782315.db2.gz	XHIDPHYTQPTNCU-UHFFFAOYSA-N	0	0	346.383	-2.091	50	30		EAEARN
CC(=O)O/N=C1\c2no[n+]([O-])c2-c2no[n+]([O-])c2\C1=N/OC(C)=O	ZINC000002275351	375156231	/nfs/dbraw/zinc/15/62/31/375156231.db2.gz	YMIGTBOTUDAVQM-CBIKUMSCSA-N	0	0	338.192	-1.856	50	30		EAEARN
C=CCN1C(=O)N[C@H]2[C@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O	ZINC000002473989	209855376	/nfs/dbraw/zinc/85/53/76/209855376.db2.gz	ZQASBIGTGNQSJA-RKDXNWHRSA-N	0	0	338.411	-1.613	50	30		EAEARN
CC(C)OC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000003778474	210075184	/nfs/dbraw/zinc/07/51/84/210075184.db2.gz	MVNCPACIPXNJIW-IUCAKERBSA-N	0	0	349.409	-1.339	50	30		EAEARN
CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000003778476	210074538	/nfs/dbraw/zinc/07/45/38/210074538.db2.gz	JKRODHBGNBKZLE-YUMQZZPRSA-N	0	0	335.382	-1.728	50	30	in-vitro	EAEARN
NC(=NOCC(=O)Nc1ccc(-n2cnnn2)cc1)c1nonc1N	ZINC000003903997	526811030	/nfs/dbraw/zinc/81/10/30/526811030.db2.gz	ZRVRXJLPQQMUBQ-UHFFFAOYSA-N	0	0	344.295	-1.097	50	30		EAEARN
COCCNC(=O)C1=NO[C@H](Cn2cc(C#N)c(=O)n(C)c2=O)C1	ZINC000004091316	258050804	/nfs/dbraw/zinc/05/08/04/258050804.db2.gz	TVEWQLFYNXEOIX-JTQLQIEISA-N	0	0	335.320	-1.674	50	30		EAEARN
COCCNC(=O)C1=NO[C@@H](Cn2cc(C#N)c(=O)n(C)c2=O)C1	ZINC000004091320	258050855	/nfs/dbraw/zinc/05/08/55/258050855.db2.gz	TVEWQLFYNXEOIX-SNVBAGLBSA-N	0	0	335.320	-1.674	50	30		EAEARN
C=CCOC[C@@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004317991	210168465	/nfs/dbraw/zinc/16/84/65/210168465.db2.gz	KTRLWNFYVXNBSM-VIFPVBQESA-N	0	0	339.352	-1.609	50	30		EAEARN
C=CCOC[C@H](O)Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004317992	210169354	/nfs/dbraw/zinc/16/93/54/210169354.db2.gz	KTRLWNFYVXNBSM-SECBINFHSA-N	0	0	339.352	-1.609	50	30		EAEARN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000004674533	206377455	/nfs/dbraw/zinc/37/74/55/206377455.db2.gz	VDCRFBBZFHHYGT-IOSLPCCCSA-N	0	0	339.308	-2.734	50	30	in-man	EAEARN
CO[C@H]1[C@@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@]1(C#N)C(N)=O	ZINC000006304573	374806488	/nfs/dbraw/zinc/80/64/88/374806488.db2.gz	OZCYJMSSJKJYEH-JLDUMIBSSA-N	0	0	344.320	-1.137	50	30		EAEARN
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)COC)c1=O	ZINC000006851370	374915383	/nfs/dbraw/zinc/91/53/83/374915383.db2.gz	GIDVXVRBNSLZMJ-NSHDSACASA-N	0	0	338.364	-1.305	50	30		EAEARN
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)COC)c1=O	ZINC000006851371	374914181	/nfs/dbraw/zinc/91/41/81/374914181.db2.gz	GIDVXVRBNSLZMJ-LLVKDONJSA-N	0	0	338.364	-1.305	50	30		EAEARN
N/C(COc1nc(N2CCOCC2)nc(N2CCOCC2)n1)=N/O	ZINC000008868441	375240060	/nfs/dbraw/zinc/24/00/60/375240060.db2.gz	MYNKILIADWZBKQ-UHFFFAOYSA-N	0	0	339.356	-1.330	50	30		EAEARN
CC(C)N=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000009008779	211029332	/nfs/dbraw/zinc/02/93/32/211029332.db2.gz	OJWWZTVAPDQPMI-WOUKDFQISA-N	0	0	337.340	-1.172	50	30		EAEARN
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(N)=O)n(C)c1=O	ZINC000010387067	211169777	/nfs/dbraw/zinc/16/97/77/211169777.db2.gz	OTAXHAZHLXBFSS-UHFFFAOYSA-N	0	0	331.336	-1.236	50	30		EAEARN
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCNC2=O)c1=O	ZINC000012620461	211425195	/nfs/dbraw/zinc/42/51/95/211425195.db2.gz	UIMRTALBDWYPPS-UHFFFAOYSA-N	0	0	335.320	-1.905	50	30		EAEARN
Cn1c(N2CCC(NS(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	ZINC000012813503	374725199	/nfs/dbraw/zinc/72/51/99/374725199.db2.gz	KJDUGWDOKIKQTH-UHFFFAOYSA-N	0	0	341.393	-1.526	50	30		EAEARN
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000013637868	211595621	/nfs/dbraw/zinc/59/56/21/211595621.db2.gz	AVBPWKMARKQPKB-VHSXEESVSA-N	0	0	340.317	-1.002	50	30		EAEARN
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000013637874	374958148	/nfs/dbraw/zinc/95/81/48/374958148.db2.gz	AVBPWKMARKQPKB-NXEZZACHSA-N	0	0	340.317	-1.002	50	30		EAEARN
N#Cc1ncn(CC(=O)NCCNC(=O)Cn2cnc(C#N)n2)n1	ZINC000014143279	211694226	/nfs/dbraw/zinc/69/42/26/211694226.db2.gz	RXNUCNHFVCAAHJ-UHFFFAOYSA-N	0	0	328.296	-2.454	50	30		EAEARN
CCCNC(=O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	ZINC000014159392	374347970	/nfs/dbraw/zinc/34/79/70/374347970.db2.gz	DLTPJNFKFUOYMR-UHFFFAOYSA-N	0	0	348.407	-1.396	50	30		EAEARN
O=c1c2cc3c(cc2c(=O)n1C[C@@H]1CO1)c(=O)n(C[C@H]1CO1)c3=O	ZINC000018056323	201992663	/nfs/dbraw/zinc/99/26/63/201992663.db2.gz	DCFMPVOLRQDQHW-OCAPTIKFSA-N	0	0	328.280	-1.290	50	30		EAEARN
Cn1c(NC2CCN(S(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	ZINC000022240001	212285311	/nfs/dbraw/zinc/28/53/11/212285311.db2.gz	BYGOPHSHNMPBIT-UHFFFAOYSA-N	0	0	341.393	-1.208	50	30		EAEARN
C=CCNC(=O)CN1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	ZINC000022373974	212294558	/nfs/dbraw/zinc/29/45/58/212294558.db2.gz	LXAFRGYFPJPDMD-UHFFFAOYSA-N	0	0	335.408	-1.496	50	30		EAEARN
Cn1c(N2CCCN(S(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	ZINC000022760817	212320299	/nfs/dbraw/zinc/32/02/99/212320299.db2.gz	FXAJSBUNCOIOSQ-UHFFFAOYSA-N	0	0	341.393	-1.573	50	30		EAEARN
Cn1c(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc(=O)n(C)c1=O	ZINC000040479313	213314685	/nfs/dbraw/zinc/31/46/85/213314685.db2.gz	SMZOWUIDUVYDKD-UHFFFAOYSA-N	0	0	329.316	-1.726	50	30		EAEARN
Cn1c(N2CCN(S(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	ZINC000044893371	374655417	/nfs/dbraw/zinc/65/54/17/374655417.db2.gz	ILKFGPQIMHBJBC-UHFFFAOYSA-N	0	0	327.366	-1.963	50	30		EAEARN
Cn1c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc(=O)n(C)c1=O	ZINC000044908574	414899970	/nfs/dbraw/zinc/89/99/70/414899970.db2.gz	HLAIZWBWAFUUDK-UHFFFAOYSA-N	0	0	329.316	-1.338	50	30		EAEARN
N#Cc1ccc(CS(=O)(=O)CC(=O)NC(C(N)=O)C(N)=O)cc1	ZINC000045063620	414899125	/nfs/dbraw/zinc/89/91/25/414899125.db2.gz	XVJNQKORGUZWGD-UHFFFAOYSA-N	0	0	338.345	-2.072	50	30		EAEARN
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(C(N)=O)C(N)=O	ZINC000046456308	414845170	/nfs/dbraw/zinc/84/51/70/414845170.db2.gz	DKOFRIMVPXTBRJ-UHFFFAOYSA-N	0	0	343.347	-1.394	50	30		EAEARN
Cn1c(=O)c(C#N)c(N2CCC(N3CCNC3=O)CC2)n(C)c1=O	ZINC000052486921	294136654	/nfs/dbraw/zinc/13/66/54/294136654.db2.gz	ZJAKNVNEJJUPQZ-UHFFFAOYSA-N	0	0	332.364	-1.050	50	30		EAEARN
C=CCn1c(N2CCN(CC(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056952556	214397485	/nfs/dbraw/zinc/39/74/85/214397485.db2.gz	KJMCWDPAPLEGGP-UHFFFAOYSA-N	0	0	347.379	-1.783	50	30		EAEARN
C=CCNC(=O)[C@H](C)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	ZINC000069569141	415319130	/nfs/dbraw/zinc/31/91/30/415319130.db2.gz	HVKZGDXTZPZYLC-LBPRGKRZSA-N	0	0	336.392	-1.030	50	30		EAEARN
C=CCNC(=O)[C@@H](C)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	ZINC000069569144	518913111	/nfs/dbraw/zinc/91/31/11/518913111.db2.gz	HVKZGDXTZPZYLC-GFCCVEGCSA-N	0	0	336.392	-1.030	50	30		EAEARN
COC(=O)CN(CCN1CCOCC1)S(=O)(=O)N(C)CCC#N	ZINC000069703825	215542736	/nfs/dbraw/zinc/54/27/36/215542736.db2.gz	FISXSAVVTPEWNO-UHFFFAOYSA-N	0	0	348.425	-1.116	50	30		EAEARN
CC1(C)[C@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@H]2S1(=O)=O	ZINC000070704491	281471956	/nfs/dbraw/zinc/47/19/56/281471956.db2.gz	WBBPKVOLACDYDM-ZJUUUORDSA-N	0	0	330.318	-1.272	50	30		EAEARN
Cn1c(=O)c(C#N)c(N2CCC[C@H](N3CCNC3=O)C2)n(C)c1=O	ZINC000071830512	279302052	/nfs/dbraw/zinc/30/20/52/279302052.db2.gz	MWRMFUFLBFCECK-JTQLQIEISA-N	0	0	332.364	-1.050	50	30		EAEARN
Cn1c(=O)c(C#N)c(N2CCC[C@@H](N3CCNC3=O)C2)n(C)c1=O	ZINC000071830513	375253192	/nfs/dbraw/zinc/25/31/92/375253192.db2.gz	MWRMFUFLBFCECK-SNVBAGLBSA-N	0	0	332.364	-1.050	50	30		EAEARN
O=C(CCNC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000072400465	258064638	/nfs/dbraw/zinc/06/46/38/258064638.db2.gz	JWOINKOELUJJOB-UHFFFAOYSA-N	0	0	327.249	-1.226	50	30	in-vitro	EAEARN
O=C(ON1C(=O)CCC1=O)[C@H](O)[C@H](O)C(=O)ON1C(=O)CCC1=O	ZINC000076945223	563968579	/nfs/dbraw/zinc/96/85/79/563968579.db2.gz	NXVYSVARUKNFNF-AOOOYVTPSA-N	0	0	344.232	-3.077	50	30	in-vitro	EAEARN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)S(C)(=O)=O	ZINC000095754132	374340617	/nfs/dbraw/zinc/34/06/17/374340617.db2.gz	NHJZTRHHRQMLDA-UHFFFAOYSA-N	0	0	339.413	-1.800	50	30		EAEARN
CCC#CCN1CCN(C(=O)c2cc(-n3cnnn3)[nH]n2)C[C@H](O)C1	ZINC000097402508	219021723	/nfs/dbraw/zinc/02/17/23/219021723.db2.gz	KSDBKINHRDIVCK-GFCCVEGCSA-N	0	0	344.379	-1.083	50	30		EAEARN
CCC#CCN1CCN(C(=O)c2cc(-n3cnnn3)[nH]n2)C[C@@H](O)C1	ZINC000097402509	219021469	/nfs/dbraw/zinc/02/14/69/219021469.db2.gz	KSDBKINHRDIVCK-LBPRGKRZSA-N	0	0	344.379	-1.083	50	30		EAEARN
O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc21)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000100049612	258068737	/nfs/dbraw/zinc/06/87/37/258068737.db2.gz	QUTFFEUUGHUPQC-ILWYWAAHSA-N	0	0	342.264	-1.815	50	30		EAEARN
CC(NCCNC(=O)c1nc(N)n[nH]1)=C1C(=O)NC(=O)SC1=O	ZINC000101152015	204002180	/nfs/dbraw/zinc/00/21/80/204002180.db2.gz	UWJLCQLCQGOZIF-SNAWJCMRSA-N	0	0	339.337	-1.510	50	30		EAEARN
CC1(C)[C@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@@H]2S1(=O)=O	ZINC000104350891	219377425	/nfs/dbraw/zinc/37/74/25/219377425.db2.gz	WBBPKVOLACDYDM-UWVGGRQHSA-N	0	0	330.318	-1.272	50	30		EAEARN
CC1(C)[C@@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@@H]2S1(=O)=O	ZINC000104350895	281435802	/nfs/dbraw/zinc/43/58/02/281435802.db2.gz	WBBPKVOLACDYDM-VHSXEESVSA-N	0	0	330.318	-1.272	50	30		EAEARN
CC1(C)[C@@H](C(=O)ON2C(=O)CCC2=O)N2C(=O)C[C@H]2S1(=O)=O	ZINC000104350904	206490171	/nfs/dbraw/zinc/49/01/71/206490171.db2.gz	WBBPKVOLACDYDM-NXEZZACHSA-N	0	0	330.318	-1.272	50	30		EAEARN
Cn1c2nc(N3CCN(CCO)CC3)n(CCC#N)c2c(=O)[nH]c1=O	ZINC000170624257	415228847	/nfs/dbraw/zinc/22/88/47/415228847.db2.gz	VULIAEAJSNNTEB-UHFFFAOYSA-N	0	0	347.379	-1.549	50	30		EAEARN
C=CCN1C(=O)N[C@@H]2[C@@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O	ZINC000227174423	518841395	/nfs/dbraw/zinc/84/13/95/518841395.db2.gz	ZQASBIGTGNQSJA-IUCAKERBSA-N	0	0	338.411	-1.613	50	30		EAEARN
C=CCN1C(=O)N[C@H]2[C@@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O	ZINC000227174427	518840804	/nfs/dbraw/zinc/84/08/04/518840804.db2.gz	ZQASBIGTGNQSJA-BDAKNGLRSA-N	0	0	338.411	-1.613	50	30		EAEARN
C=CCN1C(=O)N[C@@H]2[C@H]1N(S(C)(=O)=O)CCN2S(C)(=O)=O	ZINC000227174431	375221635	/nfs/dbraw/zinc/22/16/35/375221635.db2.gz	ZQASBIGTGNQSJA-DTWKUNHWSA-N	0	0	338.411	-1.613	50	30		EAEARN
COCCN1CN(C(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)CC1=O	ZINC000328756692	374677088	/nfs/dbraw/zinc/67/70/88/374677088.db2.gz	UIXNSBUMMGVDSW-LLVKDONJSA-N	0	0	348.425	-1.070	50	30		EAEARN
COCCN1CN(C(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)CC1=O	ZINC000328756693	374675912	/nfs/dbraw/zinc/67/59/12/374675912.db2.gz	UIXNSBUMMGVDSW-NSHDSACASA-N	0	0	348.425	-1.070	50	30		EAEARN
C#CCN1CCN(S(=O)(=O)CCCS(=O)(=O)N(C)C)CC1	ZINC000390835778	415139562	/nfs/dbraw/zinc/13/95/62/415139562.db2.gz	YFYDJYOSTCHRMH-UHFFFAOYSA-N	0	0	337.467	-1.152	50	30		EAEARN
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cnn(CC)c2)CC1	ZINC000583652228	414881374	/nfs/dbraw/zinc/88/13/74/414881374.db2.gz	QPVHRELHFWYIJS-UHFFFAOYSA-N	0	0	339.421	-1.041	50	30		EAEARN