smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC(C#N)=c1ccc(=C(c2ccc(NCCO)cc2)N2CCCCC2)cc1	ZINC000003042500	206157800	/nfs/dbraw/zinc/15/78/00/206157800.db2.gz	VPKSUCLQTOUOAF-UHFFFAOYSA-N	0	3	372.472	1.931	40	30		FDEBHN
N#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(N)=O)(N2CCCCC2)CC1	ZINC000008703032	518482761	/nfs/dbraw/zinc/48/27/61/518482761.db2.gz	ORQHZSYYMNKCTD-UHFFFAOYSA-N	0	3	357.414	1.777	40	30		FDEBHN
C=CCN1CC[C@@]2(CN(Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O	ZINC000306125148	537601461	/nfs/dbraw/zinc/60/14/61/537601461.db2.gz	CIBPKWYBUBPLPR-QAPCUYQASA-N	0	3	357.483	1.881	40	30		FDEBHN
C=CCN1C[C@@H]2CN(C(=O)c3ccnn3C)CCC[C@]2(C(=O)OCC)C1	ZINC000585108011	551572619	/nfs/dbraw/zinc/57/26/19/551572619.db2.gz	AJVFCBRDYCBAEU-BEFAXECRSA-N	0	3	360.458	1.323	40	30		FDEBHN
C=CCN1C[C@@H]2CN(C(=O)c3cccn3C)CCC[C@]2(C(=O)OCC)C1	ZINC000096083035	525129004	/nfs/dbraw/zinc/12/90/04/525129004.db2.gz	DSEDLGMQWZGXLF-UZLBHIALSA-N	0	3	359.470	1.928	40	30		FDEBHN
C#CCCN1CCN(Cc2cn(CC(N)=O)c3ccc(OC)cc23)CC1	ZINC000022026403	263385148	/nfs/dbraw/zinc/38/51/48/263385148.db2.gz	FRAMHEXYNBQKJR-UHFFFAOYSA-N	0	3	354.454	1.276	40	30		FDEBHN
O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccn1)c1ccccc1	ZINC000019972723	526267990	/nfs/dbraw/zinc/26/79/90/526267990.db2.gz	JVERWDORYIYICW-QGZVFWFLSA-N	0	3	367.405	1.242	40	30		FDEBHN
C=CCN1CC[C@]2(CN(Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O	ZINC000306125147	537600204	/nfs/dbraw/zinc/60/02/04/537600204.db2.gz	CIBPKWYBUBPLPR-MAUKXSAKSA-N	0	3	357.483	1.881	40	30		FDEBHN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H]1CCCN1CC	ZINC000408708742	570659934	/nfs/dbraw/zinc/65/99/34/570659934.db2.gz	MBAWIPCZCOKARE-AWEZNQCLSA-N	0	3	358.442	1.141	40	30		FDEBHN
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005461325	204209146	/nfs/dbraw/zinc/20/91/46/204209146.db2.gz	OUZMXLBDQGEHAL-DSEYRMEUSA-N	0	3	351.443	1.123	40	30		FDEBHN
COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)OC	ZINC000004085637	518284567	/nfs/dbraw/zinc/28/45/67/518284567.db2.gz	QYBZORASFQWCSU-XZXMTGPRSA-N	0	3	353.459	1.722	40	30		FDEBHN
N#Cc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1	ZINC000065734208	208692994	/nfs/dbraw/zinc/69/29/94/208692994.db2.gz	KSXWQVQZPDROFY-ZWKOTPCHSA-N	0	3	354.454	1.683	40	30	in-vitro	FDEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1	ZINC000020503930	263381405	/nfs/dbraw/zinc/38/14/05/263381405.db2.gz	WUWMEFUUXGMASM-IRFCIJBXSA-N	0	3	368.525	1.758	40	30	biogenic,in-vitro	FDEBHN
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@H]1COCCN(CCO)C1	ZINC000257277337	571321807	/nfs/dbraw/zinc/32/18/07/571321807.db2.gz	NXORZBUEPAQXEP-CQSZACIVSA-N	0	3	373.482	1.945	40	30		FDEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1	ZINC000020503933	518256524	/nfs/dbraw/zinc/25/65/24/518256524.db2.gz	WUXKBVGGLBCAAA-HRCADAONSA-N	0	3	367.540	1.302	40	30	biogenic,in-vitro	FDEBHN
C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2C[N-]S(=O)(=O)c1cccs1	ZINC000020503933	518256530	/nfs/dbraw/zinc/25/65/30/518256530.db2.gz	WUXKBVGGLBCAAA-HRCADAONSA-N	0	3	367.540	1.302	40	30	biogenic,in-vitro	FDEBHN
C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2C[N-]S(=O)(=O)c1cccs1	ZINC000020503933	518256536	/nfs/dbraw/zinc/25/65/36/518256536.db2.gz	WUXKBVGGLBCAAA-HRCADAONSA-N	0	3	367.540	1.302	40	30	biogenic,in-vitro	FDEBHN
C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@]12CCN(CCN(C)C)C2=O	ZINC000096201650	209133003	/nfs/dbraw/zinc/13/30/03/209133003.db2.gz	VHMPHYOCPNIHKL-FOIQADDNSA-N	0	3	354.454	1.430	40	30		FDEBHN
CN(C)CCNc1nc(Nc2cccc(C#N)c2)cc(C(F)(F)F)n1	ZINC000329058961	571326674	/nfs/dbraw/zinc/32/66/74/571326674.db2.gz	WEBXPIVXIFGFQV-UHFFFAOYSA-N	0	3	350.348	1.928	40	30		FDEBHN
C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@]12CCN(CCN(C)C)C2=O	ZINC000096070288	209107355	/nfs/dbraw/zinc/10/73/55/209107355.db2.gz	XXCGIZCODMJEMK-FOIQADDNSA-N	0	3	354.454	1.430	40	30		FDEBHN
Cc1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)CN3C)n[nH]1	ZINC000585093925	551568575	/nfs/dbraw/zinc/56/85/75/551568575.db2.gz	PTFRHMRUBGGNAD-MRXNPFEDSA-N	0	3	352.442	1.570	40	30		FDEBHN
COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21)OC	ZINC000004085635	518285531	/nfs/dbraw/zinc/28/55/31/518285531.db2.gz	QYBZORASFQWCSU-SMTUBYSVSA-N	0	3	353.459	1.722	40	30		FDEBHN
CN(C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2ccncc2)n1	ZINC000329026196	537633975	/nfs/dbraw/zinc/63/39/75/537633975.db2.gz	PKKUUFSICSBUMW-UHFFFAOYSA-N	0	3	359.437	1.971	40	30		FDEBHN
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005461318	518346233	/nfs/dbraw/zinc/34/62/33/518346233.db2.gz	OUZMXLBDQGEHAL-JUKXBMAYSA-N	0	3	351.443	1.123	40	30		FDEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000019972736	220309250	/nfs/dbraw/zinc/30/92/50/220309250.db2.gz	ISJKDCCOZPILMA-QGZVFWFLSA-N	0	3	360.454	1.850	40	30		FDEBHN
C=CCN1C[C@@H]2CN(C(=O)C3CCOCC3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055989	210095447	/nfs/dbraw/zinc/09/54/47/210095447.db2.gz	JGJXVQDQDLOHQZ-XLIONFOSSA-N	0	3	364.486	1.703	40	30		FDEBHN
N#Cc1cccc(CN2CCc3[nH]nc(C(=O)N4CCOCC4)c3C2)c1	ZINC000096066601	222011334	/nfs/dbraw/zinc/01/13/34/222011334.db2.gz	SQGWDRIMVIFOBK-UHFFFAOYSA-N	0	3	351.410	1.312	40	30		FDEBHN
CN(C)CCNc1nc(Nc2ccccc2C#N)cc(-c2cccnc2)n1	ZINC000329016411	210131604	/nfs/dbraw/zinc/13/16/04/210131604.db2.gz	NFWKGDYXPPMLLP-UHFFFAOYSA-N	0	3	359.437	1.971	40	30		FDEBHN
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccccc1	ZINC000003995721	518283413	/nfs/dbraw/zinc/28/34/13/518283413.db2.gz	HTLWRKRZKFAAAH-KRWDZBQOSA-N	0	3	354.410	1.709	40	30	in-vitro	FDEBHN
C#CCN(C)Cc1nc(C2(O)CCN(C3CCN(C)CC3)CC2)cs1	ZINC000225469769	537549740	/nfs/dbraw/zinc/54/97/40/537549740.db2.gz	FBMYQHYRCWJRRR-UHFFFAOYSA-N	0	3	362.543	1.586	40	30	biogenic,in-vitro	FDEBHN
CN(C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2ccccn2)n1	ZINC000329017337	223129439	/nfs/dbraw/zinc/12/94/39/223129439.db2.gz	NKSINHIIWJGSFN-UHFFFAOYSA-N	0	3	359.437	1.971	40	30		FDEBHN
C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1	ZINC000030879339	519399712	/nfs/dbraw/zinc/39/97/12/519399712.db2.gz	YSHLGKIUBQVDSD-FHWLQOOXSA-N	0	3	360.454	1.175	40	30	biogenic,in-vitro	FDEBHN
CN(C)CCNc1nc(Nc2ccccc2C#N)cc(C(F)(F)F)n1	ZINC000328966525	223126464	/nfs/dbraw/zinc/12/64/64/223126464.db2.gz	CMHLORXGESGGOA-UHFFFAOYSA-N	0	3	350.348	1.928	40	30		FDEBHN
CN(C)CCNc1nc(Nc2ccccc2C#N)cc(-c2ccccn2)n1	ZINC000328981811	223128055	/nfs/dbraw/zinc/12/80/55/223128055.db2.gz	GWRQKKBMUCOQHP-UHFFFAOYSA-N	0	3	359.437	1.971	40	30		FDEBHN
OCCN(CCO)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21	ZINC000026919843	527547641	/nfs/dbraw/zinc/54/76/41/527547641.db2.gz	KSNMZOZSQHLYCK-OAHLLOKOSA-N	0	3	356.422	1.084	40	30		FDEBHN
CN(C)CCNc1nc(Nc2ccccc2C#N)cc(-c2ccncc2)n1	ZINC000329020371	223129369	/nfs/dbraw/zinc/12/93/69/223129369.db2.gz	OBVRCJYXYAWFQJ-UHFFFAOYSA-N	0	3	359.437	1.971	40	30		FDEBHN
CN(C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2cccnc2)n1	ZINC000329015973	223129563	/nfs/dbraw/zinc/12/95/63/223129563.db2.gz	NEOSSMAIBHZBSQ-UHFFFAOYSA-N	0	3	359.437	1.971	40	30		FDEBHN
CCOC(=O)Cc1cc(=O)[n-]c(NC(=[NH2+])Nc2ccc(C)c(Cl)c2)n1	ZINC000013634069	518662919	/nfs/dbraw/zinc/66/29/19/518662919.db2.gz	ZKHDUCDZACMTNZ-UHFFFAOYSA-N	0	3	363.805	1.896	40	30		FDEBHN
OCCN(CCO)C[C@H](O)CON=C1c2ccccc2-c2ccccc21	ZINC000026919846	527548215	/nfs/dbraw/zinc/54/82/15/527548215.db2.gz	KSNMZOZSQHLYCK-HNNXBMFYSA-N	0	3	356.422	1.084	40	30		FDEBHN
CN1CCN(c2ccc([N+](=O)[O-])c(N=NC3CN4CCC3CC4)c2)CC1	ZINC000004575579	518305202	/nfs/dbraw/zinc/30/52/02/518305202.db2.gz	ASEUFCBJOVYHRS-JZJYNLBNSA-N	0	3	358.446	1.840	40	30		FDEBHN
C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2C[N-]S(=O)(=O)c1cccs1	ZINC000067870669	518742987	/nfs/dbraw/zinc/74/29/87/518742987.db2.gz	JGOQBVNVEYEXPP-HRCADAONSA-N	0	3	369.556	1.855	40	30	biogenic,in-vitro	FDEBHN
C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2C[N-]S(=O)(=O)c1cccs1	ZINC000067870669	518742995	/nfs/dbraw/zinc/74/29/95/518742995.db2.gz	JGOQBVNVEYEXPP-HRCADAONSA-N	0	3	369.556	1.855	40	30	biogenic,in-vitro	FDEBHN
C=CCN1CC[C@@]2(CN(Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O	ZINC000306125149	537601380	/nfs/dbraw/zinc/60/13/80/537601380.db2.gz	CIBPKWYBUBPLPR-YJBOKZPZSA-N	0	3	357.483	1.881	40	30		FDEBHN
C=CCN1C[C@@H]2CN(C(=O)c3cccnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055982	203818807	/nfs/dbraw/zinc/81/88/07/203818807.db2.gz	GQBXLEPXQIVQQQ-XLIONFOSSA-N	0	3	357.454	1.985	40	30		FDEBHN
CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCN(C)CC1	ZINC000059489981	522338390	/nfs/dbraw/zinc/33/83/90/522338390.db2.gz	IRIKSEFZIQDXIF-UHFFFAOYSA-N	0	3	355.420	1.339	40	30		FDEBHN
COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)OC	ZINC000004085640	204120910	/nfs/dbraw/zinc/12/09/10/204120910.db2.gz	QYBZORASFQWCSU-SQJBMSRPSA-N	0	3	353.459	1.722	40	30		FDEBHN
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005461323	204209361	/nfs/dbraw/zinc/20/93/61/204209361.db2.gz	OUZMXLBDQGEHAL-TVRUUFEMSA-N	0	3	351.443	1.123	40	30		FDEBHN
C=CCN1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055983	525127189	/nfs/dbraw/zinc/12/71/89/525127189.db2.gz	FDYFIPYQINZOQK-BEFAXECRSA-N	0	3	358.442	1.380	40	30		FDEBHN
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@@H]1COCCN(CCO)C1	ZINC000257277336	571321730	/nfs/dbraw/zinc/32/17/30/571321730.db2.gz	NXORZBUEPAQXEP-AWEZNQCLSA-N	0	3	373.482	1.945	40	30		FDEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000019972737	518841756	/nfs/dbraw/zinc/84/17/56/518841756.db2.gz	ISJKDCCOZPILMA-KRWDZBQOSA-N	0	3	360.454	1.850	40	30		FDEBHN
O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccn1)c1ccccc1	ZINC000019972722	526268092	/nfs/dbraw/zinc/26/80/92/526268092.db2.gz	JVERWDORYIYICW-KRWDZBQOSA-N	0	3	367.405	1.242	40	30		FDEBHN
C=CCN1CC[C@]2(CN(Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O	ZINC000306125146	537601478	/nfs/dbraw/zinc/60/14/78/537601478.db2.gz	CIBPKWYBUBPLPR-CRAIPNDOSA-N	0	3	357.483	1.881	40	30		FDEBHN
O=C(NC1CCN(CCc2ccccc2)CC1)N1CCN(C2CC2)C(=O)C1	ZINC000328714245	571109524	/nfs/dbraw/zinc/10/95/24/571109524.db2.gz	OASNOKHKYMGEQP-UHFFFAOYSA-N	0	3	370.497	1.914	40	30		FDEBHN
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](N(C)C)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005461315	518346079	/nfs/dbraw/zinc/34/60/79/518346079.db2.gz	OUZMXLBDQGEHAL-LYPURALISA-N	0	3	351.443	1.123	40	30		FDEBHN
COC(CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)OC	ZINC000004085633	219541344	/nfs/dbraw/zinc/54/13/44/219541344.db2.gz	QYBZORASFQWCSU-QMWCDGKBSA-N	0	3	353.459	1.722	40	30		FDEBHN
NC(CC(N)=[NH+][N-]c1ccccc1[N+](=O)[O-])=NNc1ccccc1[N+](=O)[O-]	ZINC000016450229	526812452	/nfs/dbraw/zinc/81/24/52/526812452.db2.gz	CUVRZJHNQJDXDF-UHFFFAOYSA-N	0	3	372.345	1.962	40	30		FDEBHN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1CC	ZINC000408708743	570659955	/nfs/dbraw/zinc/65/99/55/570659955.db2.gz	MBAWIPCZCOKARE-CQSZACIVSA-N	0	3	358.442	1.141	40	30		FDEBHN
C=CCN1C[C@@H]2CN(C(=O)c3ccccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055985	222005831	/nfs/dbraw/zinc/00/58/31/222005831.db2.gz	WFJHPHZGVRRXJK-UZLBHIALSA-N	0	3	357.454	1.985	40	30		FDEBHN
C=CCN1C[C@@H]2CN(C(=O)c3ccnnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055984	222005738	/nfs/dbraw/zinc/00/57/38/222005738.db2.gz	XYWCODQHNYGBNZ-APWZRJJASA-N	0	3	358.442	1.380	40	30		FDEBHN
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(F)cc2)[n-]c1=O	ZINC000020503061	520716556	/nfs/dbraw/zinc/71/65/56/520716556.db2.gz	VPRYGGNCOJSNLV-UHFFFAOYSA-N	0	3	361.377	1.771	40	30		FDEBHN
Cc1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)CN3C)n[nH]1	ZINC000585093924	571123876	/nfs/dbraw/zinc/12/38/76/571123876.db2.gz	PTFRHMRUBGGNAD-INIZCTEOSA-N	0	3	352.442	1.570	40	30		FDEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1	ZINC000003838670	518280476	/nfs/dbraw/zinc/28/04/76/518280476.db2.gz	XRVWHBHPKWYVFH-ZACQAIPSSA-N	0	3	366.469	1.695	40	30	biogenic,in-vitro	FDEBHN
CN(C)CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	ZINC000072389655	522231807	/nfs/dbraw/zinc/23/18/07/522231807.db2.gz	WGMUQOSTRJLMLH-UHFFFAOYSA-N	0	3	359.433	1.959	40	30		FDEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1	ZINC000003838671	291035331	/nfs/dbraw/zinc/03/53/31/291035331.db2.gz	XRVWHBHPKWYVFH-BBWFWOEESA-N	0	3	366.469	1.695	40	30	biogenic,in-vitro	FDEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1	ZINC000020503934	518851141	/nfs/dbraw/zinc/85/11/41/518851141.db2.gz	JPPKBHSVXPZWRP-OKZBNKHCSA-N	0	3	361.511	1.240	40	30	biogenic,in-vitro	FDEBHN