smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(O)c(O)c2)S1	ZINC000085412417	431839607	/nfs/dbraw/zinc/83/96/07/431839607.db2.gz	RWHKHILWJORRGH-ZDUSSCGKSA-N	-1	1	319.386	3.055	50	10		DGCAMM
Cc1ccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCCC2)cc1	ZINC000334159043	400187540	/nfs/dbraw/zinc/18/75/40/400187540.db2.gz	BZLMWYJEFTWWEH-UHFFFAOYSA-N	-1	1	323.356	3.331	50	10		DGCAMM
CN1c2ccccc2C(C)(C)C1=CC=C1SC(=S)[N-]C1=O	ZINC000005529297	290320624	/nfs/dbraw/zinc/32/06/24/290320624.db2.gz	GRXBURXHFVDQEI-QHKWOANTSA-N	-1	1	316.451	3.330	50	10		DGCAMM
O=S(=O)(Nc1cc(Cl)c([O-])c(Cl)c1)c1ccccc1	ZINC000004006310	181061419	/nfs/dbraw/zinc/06/14/19/181061419.db2.gz	KFPBEVFQCXRYIR-UHFFFAOYSA-N	-1	1	318.181	3.500	50	10		DGCAMM
O=C(CCC1CCCCC1)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000004845849	181162484	/nfs/dbraw/zinc/16/24/84/181162484.db2.gz	NLXGRJYTUVAMNW-UHFFFAOYSA-N	-1	1	313.401	3.214	50	10		DGCAMM
Cc1[n-]n(-c2ccccc2C)c(=O)c1C=Nc1ccccc1O	ZINC000005730817	181277806	/nfs/dbraw/zinc/27/78/06/181277806.db2.gz	VNCLHTKWCBNIIL-SDNWHVSQSA-N	-1	1	307.353	3.419	50	10		DGCAMM
CCN(Cc1noc(CC(C)C)n1)Cc1cccc(F)c1[O-]	ZINC000055357987	183982015	/nfs/dbraw/zinc/98/20/15/183982015.db2.gz	FRNKKXNXVOFIEA-UHFFFAOYSA-N	-1	1	307.369	3.135	50	10		DGCAMM
Cn1[n-]c(C(F)(F)F)c(C=Nc2ccc(Cl)cc2)c1=O	ZINC000100271388	277213846	/nfs/dbraw/zinc/21/38/46/277213846.db2.gz	APFZBXFGUIOMER-TWGQIWQCSA-N	-1	1	303.671	3.026	50	10		DGCAMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1nccs1	ZINC000008198637	431385616	/nfs/dbraw/zinc/38/56/16/431385616.db2.gz	IZUIBCRTMKHFEE-POHAHGRESA-N	-1	1	321.452	3.039	50	10		DGCAMM
O=C(CSc1ncnc2ccsc21)c1ccc([O-])c(O)c1	ZINC000009385202	431432351	/nfs/dbraw/zinc/43/23/51/431432351.db2.gz	PVEVXFJDYHRYEL-UHFFFAOYSA-N	-1	1	318.379	3.078	50	10		DGCAMM
CCCCc1c([O-])n(-c2ccccc2)n(-c2ccc(O)cc2)c1=O	ZINC000002041017	431245011	/nfs/dbraw/zinc/24/50/11/431245011.db2.gz	HFHZKZSRXITVMK-QGZVFWFLSA-N	-1	1	324.380	3.493	50	10	world	DGCAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(N=NN(C)C)cc2)cc1	ZINC000252620673	432384828	/nfs/dbraw/zinc/38/48/28/432384828.db2.gz	MJMWPMNETSKBEQ-UHFFFAOYSA-N	-1	1	318.402	3.356	50	10		DGCAMM
O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1cccc(C(F)(F)F)c1	ZINC000100408757	431981658	/nfs/dbraw/zinc/98/16/58/431981658.db2.gz	XZROVUWDELEQKG-YVMONPNESA-N	-1	1	323.196	3.049	50	10		DGCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(F)F	ZINC000002536784	431254555	/nfs/dbraw/zinc/25/45/55/431254555.db2.gz	BWLDWQQAEBGIBJ-UITAMQMPSA-N	-1	1	317.338	3.197	50	10		DGCAMM
O=C(CSc1ncnc2ccccc21)c1ccc([O-])c(O)c1	ZINC000008189220	431385210	/nfs/dbraw/zinc/38/52/10/431385210.db2.gz	SVOGZOKLUCXZST-UHFFFAOYSA-N	-1	1	312.350	3.016	50	10		DGCAMM
CCc1ccc(/C=C2\C(=O)[N-]N(c3ccc(CC)cc3)C2=O)cc1	ZINC000208160561	432638559	/nfs/dbraw/zinc/63/85/59/432638559.db2.gz	IWZLWWWDGCUXQU-QGOAFFKASA-N	-1	1	320.392	3.273	50	10		DGCAMM
CCc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1	ZINC000016671910	182057301	/nfs/dbraw/zinc/05/73/01/182057301.db2.gz	WCMUWGLMXGZGAK-ATVHPVEESA-N	-1	1	306.365	3.019	50	10		DGCAMM
O=c1[n-]n2c([nH]c3c(c2=O)CCCC3)c1N=Nc1ccccc1	ZINC000334159083	400187585	/nfs/dbraw/zinc/18/75/85/400187585.db2.gz	MLBMEIOTWFDIKX-UHFFFAOYSA-N	-1	1	309.329	3.022	50	10		DGCAMM
CCc1ccc(/C=C2\C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1	ZINC000000368472	276664778	/nfs/dbraw/zinc/66/47/78/276664778.db2.gz	WCMUWGLMXGZGAK-SFQUDFHCSA-N	-1	1	306.365	3.019	50	10		DGCAMM
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1O	ZINC000100148669	431981089	/nfs/dbraw/zinc/98/10/89/431981089.db2.gz	LIFPSULRQAWLDN-GXDHUFHOSA-N	-1	1	311.316	3.250	50	10		DGCAMM
CCN1c2ccc(C)cc2C=CC1=C1SC(=S)[N-]C1=O	ZINC000100554619	273683068	/nfs/dbraw/zinc/68/30/68/273683068.db2.gz	UQVALSXBSNEWNM-OUKQBFOZSA-N	-1	1	302.424	3.208	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)c2ccccc2n1	ZINC000012289313	431500100	/nfs/dbraw/zinc/50/01/00/431500100.db2.gz	WSOVWILBYGJLMV-WDZFZDKYSA-N	-1	1	306.799	3.377	50	10		DGCAMM
CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C(=O)[O-])cc1	ZINC000102580635	431995594	/nfs/dbraw/zinc/99/55/94/431995594.db2.gz	XJUFJVQNPISTMC-LFIBNONCSA-N	-1	1	321.336	3.103	50	10		DGCAMM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1	ZINC000102580635	431995596	/nfs/dbraw/zinc/99/55/96/431995596.db2.gz	XJUFJVQNPISTMC-LFIBNONCSA-N	-1	1	321.336	3.103	50	10		DGCAMM
O=S(=O)([N-]c1ccc(O)cc1)c1cccc(C(F)(F)F)c1	ZINC000003422999	181017722	/nfs/dbraw/zinc/01/77/22/181017722.db2.gz	GCFAANJXMWJPRW-UHFFFAOYSA-N	-1	1	317.288	3.212	50	10		DGCAMM
O=C(CSc1nncc2ccccc21)c1ccc([O-])c(O)c1	ZINC000022636420	182329029	/nfs/dbraw/zinc/32/90/29/182329029.db2.gz	HIWSPUKFZILTKM-UHFFFAOYSA-N	-1	1	312.350	3.016	50	10		DGCAMM
COc1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1	ZINC000001221196	431216822	/nfs/dbraw/zinc/21/68/22/431216822.db2.gz	BINKAUVDFGACPZ-MDWZMJQESA-N	-1	1	317.391	3.444	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(N2CCCCC2)cc1	ZINC000003570222	431292481	/nfs/dbraw/zinc/29/24/81/431292481.db2.gz	USJXAKSFVAVGIN-RAXLEYEMSA-N	-1	1	304.440	3.166	50	10		DGCAMM
Cc1cc(C)c2c(N)c(C(=O)c3ccc([O-])c(O)c3)sc2n1	ZINC000010383749	431461493	/nfs/dbraw/zinc/46/14/93/431461493.db2.gz	YRTRSAALKAZDAB-UHFFFAOYSA-N	-1	1	314.366	3.138	50	10		DGCAMM
COc1ccc2cc(C=C3SC(=S)[N-]C3=O)ccc2c1	ZINC000005068103	431307737	/nfs/dbraw/zinc/30/77/37/431307737.db2.gz	KZTUXSWVROHDIU-QPEQYQDCSA-N	-1	1	301.392	3.337	50	10		DGCAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(/N=N/N(C)C)cc2)cc1	ZINC000000306287	431163067	/nfs/dbraw/zinc/16/30/67/431163067.db2.gz	MJMWPMNETSKBEQ-FBMGVBCBSA-N	-1	1	318.402	3.356	50	10		DGCAMM
CCc1ccc(/C=C2/C(=O)[N-]N(c3ccc(CC)cc3)C2=O)cc1	ZINC000005877462	181292361	/nfs/dbraw/zinc/29/23/61/181292361.db2.gz	IWZLWWWDGCUXQU-AQTBWJFISA-N	-1	1	320.392	3.273	50	10		DGCAMM
O=C(CSc1ncnc2sccc21)c1ccc([O-])c(O)c1	ZINC000006115413	181313397	/nfs/dbraw/zinc/31/33/97/181313397.db2.gz	BXKTZIVQJRFQNR-UHFFFAOYSA-N	-1	1	318.379	3.078	50	10		DGCAMM
COc1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1	ZINC000019799027	182151991	/nfs/dbraw/zinc/15/19/91/182151991.db2.gz	BINKAUVDFGACPZ-JYRVWZFOSA-N	-1	1	317.391	3.444	50	10		DGCAMM
CN(C)c1ccc(CN(C)C(=O)c2cc(Cl)ccc2[O-])cc1	ZINC000057832390	184056095	/nfs/dbraw/zinc/05/60/95/184056095.db2.gz	PIGKOEZFIRYLEU-UHFFFAOYSA-N	-1	1	318.804	3.384	50	10		DGCAMM
CC(C)c1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1	ZINC000000438658	275731846	/nfs/dbraw/zinc/73/18/46/275731846.db2.gz	SPVMHSLIEHEIJS-SFQUDFHCSA-N	-1	1	306.365	3.271	50	10		DGCAMM
O=C1[N-]C(=S)C(=Cc2cc(Br)ccc2O)S1	ZINC000013805664	431570659	/nfs/dbraw/zinc/57/06/59/431570659.db2.gz	LQDAZUXJRFEYTB-YWEYNIOJSA-N	-1	1	316.201	3.279	50	10		DGCAMM
O=S(=O)([N-]c1cccc(N2CCCC2)c1)c1ccc(F)cc1	ZINC000004618886	181130072	/nfs/dbraw/zinc/13/00/72/181130072.db2.gz	XHTDUXQYGBCYQS-UHFFFAOYSA-N	-1	1	320.389	3.227	50	10		DGCAMM
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccccc1O	ZINC000015930497	182025318	/nfs/dbraw/zinc/02/53/18/182025318.db2.gz	LIFPSULRQAWLDN-UVTDQMKNSA-N	-1	1	311.316	3.250	50	10		DGCAMM
O=S(=O)([N-]c1cccc(N2CCCC2)c1)c1ccccc1	ZINC000041371756	183187271	/nfs/dbraw/zinc/18/72/71/183187271.db2.gz	MWLFNYVSGQEWJJ-UHFFFAOYSA-N	-1	1	302.399	3.088	50	10		DGCAMM
CCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCC	ZINC000004093712	181072810	/nfs/dbraw/zinc/07/28/10/181072810.db2.gz	HIBXQPGUMFYCLO-LCYFTJDESA-N	-1	1	323.439	3.363	50	10		DGCAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c3ncccc23)cc1	ZINC000002697976	431263691	/nfs/dbraw/zinc/26/36/91/431263691.db2.gz	ZWJCGLNKKPTWJA-UHFFFAOYSA-N	-1	1	314.366	3.050	50	10		DGCAMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1Cc1ccco1	ZINC000007155206	431336764	/nfs/dbraw/zinc/33/67/64/431336764.db2.gz	XHYLSPBUSGMHIG-QPEQYQDCSA-N	-1	1	318.423	3.235	50	10		DGCAMM
Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)o2)cc1	ZINC000009011923	431420637	/nfs/dbraw/zinc/42/06/37/431420637.db2.gz	OUTKRLNMNVLFMY-UHFFFAOYSA-N	-1	1	312.350	3.010	50	10		DGCAMM
Cc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)o2)cc1	ZINC000009011923	431420645	/nfs/dbraw/zinc/42/06/45/431420645.db2.gz	OUTKRLNMNVLFMY-UHFFFAOYSA-N	-1	1	312.350	3.010	50	10		DGCAMM
Cc1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cc1	ZINC000009011923	431420647	/nfs/dbraw/zinc/42/06/47/431420647.db2.gz	OUTKRLNMNVLFMY-UHFFFAOYSA-N	-1	1	312.350	3.010	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C/C=C/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000015134135	431604751	/nfs/dbraw/zinc/60/47/51/431604751.db2.gz	PEBPEACSBWBPRK-IPROBYBISA-N	-1	1	318.379	3.196	50	10		DGCAMM
CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2ccc(O)c(O)c2)S1	ZINC000085412422	192503526	/nfs/dbraw/zinc/50/35/26/192503526.db2.gz	RWHKHILWJORRGH-CYBMUJFWSA-N	-1	1	319.386	3.055	50	10		DGCAMM
CC(=O)c1c(C)oc2c1cc([O-])c1c2C(=O)c2ccccc2C1=O	ZINC000004996165	400086019	/nfs/dbraw/zinc/08/60/19/400086019.db2.gz	SIYGZXCMOLFZEO-UHFFFAOYSA-N	-1	1	320.300	3.425	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C/c1ccc(N2CCCCC2)cc1	ZINC000003570221	431292698	/nfs/dbraw/zinc/29/26/98/431292698.db2.gz	USJXAKSFVAVGIN-JLHYYAGUSA-N	-1	1	304.440	3.166	50	10		DGCAMM
Cc1ccc(N2[N-]C(=O)/C(=C/C=C/c3ccccc3)C2=O)cc1C	ZINC000016671095	658464142	/nfs/dbraw/zinc/46/41/42/658464142.db2.gz	KYKPWDBYAFAJCY-CVCOPPNTSA-N	-1	1	318.376	3.321	50	10		DGCAMM
Cc1cc(S(=O)(=O)[N-]c2cc(C)c(O)c(C)c2)c(C)s1	ZINC000001075477	431214611	/nfs/dbraw/zinc/21/46/11/431214611.db2.gz	IWORMWOSTFKLJS-UHFFFAOYSA-N	-1	1	311.428	3.488	50	10		DGCAMM
O=[N+]([O-])c1cnc(Sc2nc(-c3cccs3)n[nH]2)s1	ZINC000002147563	431246402	/nfs/dbraw/zinc/24/64/02/431246402.db2.gz	JPKIXQYTMUWIFM-UHFFFAOYSA-N	-1	1	311.373	3.049	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C\c1csc(-c2ccccc2)n1	ZINC000009602319	431439518	/nfs/dbraw/zinc/43/95/18/431439518.db2.gz	YQWJIZLABBVFMF-POHAHGRESA-N	-1	1	304.421	3.299	50	10		DGCAMM
Cc1cc(N2CCCC2)ccc1C=C1SC(=S)[N-]C1=O	ZINC000004107644	431296398	/nfs/dbraw/zinc/29/63/98/431296398.db2.gz	LAKGRLFDJXCSHD-UKTHLTGXSA-N	-1	1	304.440	3.084	50	10		DGCAMM
CN1c2ccccc2C(C)(C)C1=CC=C1SC(=S)[N-]C1=O	ZINC000102117626	431991875	/nfs/dbraw/zinc/99/18/75/431991875.db2.gz	GRXBURXHFVDQEI-QRBCZBMESA-N	-1	1	316.451	3.330	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OC(F)(F)F)cc1	ZINC000010272197	431456095	/nfs/dbraw/zinc/45/60/95/431456095.db2.gz	ZQPPNIWVGZZPJT-YVMONPNESA-N	-1	1	305.302	3.074	50	10		DGCAMM
O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1cccc(C(F)(F)F)c1	ZINC000100408760	431981799	/nfs/dbraw/zinc/98/17/99/431981799.db2.gz	XZROVUWDELEQKG-VMPITWQZSA-N	-1	1	323.196	3.049	50	10		DGCAMM
CN1c2ccccc2C(C)(C)C1=CC=C1SC(=S)[N-]C1=O	ZINC000004579627	290320804	/nfs/dbraw/zinc/32/08/04/290320804.db2.gz	GRXBURXHFVDQEI-JMVBYTIWSA-N	-1	1	316.451	3.330	50	10		DGCAMM
O=C(CSc1cnc2ccccc2n1)c1ccc([O-])c(O)c1	ZINC000334162676	257262642	/nfs/dbraw/zinc/26/26/42/257262642.db2.gz	FCTUOJFJMGJNFX-UHFFFAOYSA-N	-1	1	312.350	3.016	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(F)c(Br)c1	ZINC000016384250	280281628	/nfs/dbraw/zinc/28/16/28/280281628.db2.gz	PZBCKNQSIWJKIE-YWEYNIOJSA-N	-1	1	318.192	3.077	50	10		DGCAMM
CCN(CC)c1ccc(C=C2SC(=S)[N-]C2=O)c(OC)c1	ZINC000016675579	182057259	/nfs/dbraw/zinc/05/72/59/182057259.db2.gz	NWMRJIWPFXWTMF-JYRVWZFOSA-N	-1	1	322.455	3.030	50	10		DGCAMM
CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccc(F)cc3)coc21	ZINC000057312204	282144219	/nfs/dbraw/zinc/14/42/19/282144219.db2.gz	CZVDAKVSDVEJCA-UHFFFAOYSA-N	-1	1	313.328	3.366	50	10		DGCAMM
CCN1c2c(C)cccc2C=CC1=C1SC(=S)[N-]C1=O	ZINC000100199501	193796117	/nfs/dbraw/zinc/79/61/17/193796117.db2.gz	AEPHGEHDNBSRIA-ACCUITESSA-N	-1	1	302.424	3.208	50	10		DGCAMM
COc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1Cl	ZINC000002958322	286184184	/nfs/dbraw/zinc/18/41/84/286184184.db2.gz	WOUMTBMDJQXRQG-XBXARRHUSA-N	-1	1	320.222	3.491	50	10		DGCAMM
O=S(=O)([N-]c1ccc(O)c2ccccc12)c1ccc(F)cc1	ZINC000000189835	431142451	/nfs/dbraw/zinc/14/24/51/431142451.db2.gz	YSGRDPNYGMQUTB-UHFFFAOYSA-N	-1	1	317.341	3.485	50	10		DGCAMM
CCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000002912008	431275392	/nfs/dbraw/zinc/27/53/92/431275392.db2.gz	IXDMTZCAYXLKIY-UKTHLTGXSA-N	-1	1	323.439	3.363	50	10		DGCAMM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1O	ZINC000006556836	181353999	/nfs/dbraw/zinc/35/39/99/181353999.db2.gz	OSMFIEKAMCURGW-PTNGSMBKSA-N	-1	1	307.353	3.419	50	10		DGCAMM
CN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21	ZINC000019861631	182158287	/nfs/dbraw/zinc/15/82/87/182158287.db2.gz	CMNVZLDYXCOALW-UHFFFAOYSA-N	-1	1	311.337	3.353	50	10		DGCAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OC2CCCC2)cc1	ZINC000001136790	431217730	/nfs/dbraw/zinc/21/77/30/431217730.db2.gz	LNDYWIYKZYLSGB-LCYFTJDESA-N	-1	1	305.424	3.497	50	10		DGCAMM
CCCCN1C(=O)C(=CC=Cc2ccco2)C(=O)[N-]C1=S	ZINC000002313940	431249202	/nfs/dbraw/zinc/24/92/02/431249202.db2.gz	SULBKQYHOFOKGZ-RZYXTZOYSA-N	-1	1	304.371	3.103	50	10		DGCAMM
CC(C)c1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-]	ZINC000005482026	181248443	/nfs/dbraw/zinc/24/84/43/181248443.db2.gz	DYEABDOWJYMFEK-WDZFZDKYSA-N	-1	1	308.384	3.207	50	10		DGCAMM
O=C(CSc1nc2ccccc2o1)c1ccc([O-])c(O)c1	ZINC000005628740	181265281	/nfs/dbraw/zinc/26/52/81/181265281.db2.gz	ROGGOTIFXXGRQN-UHFFFAOYSA-N	-1	1	301.323	3.214	50	10		DGCAMM