smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccc(Br)cc1)C([O-])=C1C(=O)NC(=O)NC1=O	ZINC000001627926	483396924	/nfs/dbraw/zinc/39/69/24/483396924.db2.gz	LDGJXINPDDYTPM-UHFFFAOYSA-N	-1	1	354.116	-0.061	40	0		FBABMM
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)[O-]	ZINC000004760528	483411709	/nfs/dbraw/zinc/41/17/09/483411709.db2.gz	IKSDHRKIGRSQFL-RYUDHWBXSA-N	-1	1	358.439	-0.792	40	0		FBABMM
CC(C)C[C@@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000004760536	207046737	/nfs/dbraw/zinc/04/67/37/207046737.db2.gz	IKSDHRKIGRSQFL-NEPJUHHUSA-N	-1	1	358.439	-0.792	40	0		FBABMM
CC(C)C[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)[O-]	ZINC000004760542	483411830	/nfs/dbraw/zinc/41/18/30/483411830.db2.gz	IKSDHRKIGRSQFL-NWDGAFQWSA-N	-1	1	358.439	-0.792	40	0		FBABMM
CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CN)C(=O)[O-]	ZINC000004760551	207046831	/nfs/dbraw/zinc/04/68/31/207046831.db2.gz	IKSDHRKIGRSQFL-VXGBXAGGSA-N	-1	1	358.439	-0.792	40	0		FBABMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(N)=O	ZINC000008110803	484406103	/nfs/dbraw/zinc/40/61/03/484406103.db2.gz	JQFPAOBHWMZYJN-UHFFFAOYSA-N	-1	1	353.718	-0.038	40	0		FBABMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(N)=O	ZINC000008110803	484406097	/nfs/dbraw/zinc/40/60/97/484406097.db2.gz	JQFPAOBHWMZYJN-UHFFFAOYSA-N	-1	1	353.718	-0.038	40	0		FBABMM
COCCn1nnnc1CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1	ZINC000012144578	207342570	/nfs/dbraw/zinc/34/25/70/207342570.db2.gz	MOWKEJJJNXLUBH-UHFFFAOYSA-N	-1	1	360.422	-0.439	40	0		FBABMM
Cn1cc(S(=O)(=O)[N-]CCCOc2ccccc2F)c(=O)n(C)c1=O	ZINC000019715962	483488994	/nfs/dbraw/zinc/48/89/94/483488994.db2.gz	AGUMGLZGDZQBBT-UHFFFAOYSA-N	-1	1	371.390	-0.030	40	0		FBABMM
CCNC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[n-]c(=O)c21	ZINC000019819016	483488896	/nfs/dbraw/zinc/48/88/96/483488896.db2.gz	LRBFELYMLQXAEZ-SECBINFHSA-N	-1	1	362.390	-0.967	40	0		FBABMM
CCNC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[n-]c(=O)c21	ZINC000019819017	483488046	/nfs/dbraw/zinc/48/80/46/483488046.db2.gz	LRBFELYMLQXAEZ-VIFPVBQESA-N	-1	1	362.390	-0.967	40	0		FBABMM
COc1ccc(C[N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1OC	ZINC000020030485	524073893	/nfs/dbraw/zinc/07/38/93/524073893.db2.gz	YSDUVJDWHUCXAR-UHFFFAOYSA-N	-1	1	355.372	-0.133	40	0		FBABMM
COC(=O)[C@@H](CO[P@](=O)([O-])OC[C@H](O)CO)NC(=O)OC(C)(C)C	ZINC000026522642	483502773	/nfs/dbraw/zinc/50/27/73/483502773.db2.gz	VBJSYOZHOZOVOV-RKDXNWHRSA-N	-1	1	373.295	-0.461	40	0		FBABMM
COC(=O)[C@H](CO[P@](=O)([O-])OC[C@H](O)CO)NC(=O)OC(C)(C)C	ZINC000026522646	483502584	/nfs/dbraw/zinc/50/25/84/483502584.db2.gz	VBJSYOZHOZOVOV-BDAKNGLRSA-N	-1	1	373.295	-0.461	40	0		FBABMM
CC(C)(C)n1nnnc1CN1CCc2nc(N3CCOCC3)[n-]c(=O)c2C1	ZINC000036734937	483585202	/nfs/dbraw/zinc/58/52/02/483585202.db2.gz	LLJNUFFEZHQRDA-UHFFFAOYSA-N	-1	1	374.449	-0.094	40	0		FBABMM
COCCN1C[C@H]2CN(c3ncc(F)cn3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096184925	132221965	/nfs/dbraw/zinc/22/19/65/132221965.db2.gz	FMGPCDRHJPNRLP-JSGCOSHPSA-N	-1	1	353.398	-0.231	40	0		FBABMM
COCCN1C[C@H]2CN(c3ncc(F)cn3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096184926	132221973	/nfs/dbraw/zinc/22/19/73/132221973.db2.gz	FMGPCDRHJPNRLP-OCCSQVGLSA-N	-1	1	353.398	-0.231	40	0		FBABMM
COCCN1C[C@@H]2CN(c3ncc(F)cn3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107200985	132241289	/nfs/dbraw/zinc/24/12/89/132241289.db2.gz	FMGPCDRHJPNRLP-TZMCWYRMSA-N	-1	1	353.398	-0.231	40	0		FBABMM
COCCN1C[C@@H]2CN(c3ncc(F)cn3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000247825316	132292082	/nfs/dbraw/zinc/29/20/82/132292082.db2.gz	FMGPCDRHJPNRLP-GXTWGEPZSA-N	-1	1	353.398	-0.231	40	0		FBABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	ZINC000257202905	533466470	/nfs/dbraw/zinc/46/64/70/533466470.db2.gz	ANWHZMPVMTYTSF-SECBINFHSA-N	-1	1	351.388	-0.084	40	0		FBABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	ZINC000257202905	533466466	/nfs/dbraw/zinc/46/64/66/533466466.db2.gz	ANWHZMPVMTYTSF-SECBINFHSA-N	-1	1	351.388	-0.084	40	0		FBABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	ZINC000257202906	484263675	/nfs/dbraw/zinc/26/36/75/484263675.db2.gz	ANWHZMPVMTYTSF-VIFPVBQESA-N	-1	1	351.388	-0.084	40	0		FBABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	ZINC000257202906	484263667	/nfs/dbraw/zinc/26/36/67/484263667.db2.gz	ANWHZMPVMTYTSF-VIFPVBQESA-N	-1	1	351.388	-0.084	40	0		FBABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1COCCN1C(=O)CCn1ccnc1	ZINC000257203397	533467246	/nfs/dbraw/zinc/46/72/46/533467246.db2.gz	APVKFNFAFBGKCB-LLVKDONJSA-N	-1	1	353.404	0.000	40	0		FBABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1COCCN1C(=O)CCn1ccnc1	ZINC000257203397	533467240	/nfs/dbraw/zinc/46/72/40/533467240.db2.gz	APVKFNFAFBGKCB-LLVKDONJSA-N	-1	1	353.404	0.000	40	0		FBABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1COCCN1C(=O)CCn1ccnc1	ZINC000257203398	533467754	/nfs/dbraw/zinc/46/77/54/533467754.db2.gz	APVKFNFAFBGKCB-NSHDSACASA-N	-1	1	353.404	0.000	40	0		FBABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1COCCN1C(=O)CCn1ccnc1	ZINC000257203398	533467751	/nfs/dbraw/zinc/46/77/51/533467751.db2.gz	APVKFNFAFBGKCB-NSHDSACASA-N	-1	1	353.404	0.000	40	0		FBABMM
CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCN(C(=O)CN2CCOCC2)C1	ZINC000257210427	484265213	/nfs/dbraw/zinc/26/52/13/484265213.db2.gz	BUNVLYPDXPAGNA-GFCCVEGCSA-N	-1	1	356.448	-0.149	40	0		FBABMM
CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCN(C(=O)CN2CCOCC2)C1	ZINC000257210427	484265203	/nfs/dbraw/zinc/26/52/03/484265203.db2.gz	BUNVLYPDXPAGNA-GFCCVEGCSA-N	-1	1	356.448	-0.149	40	0		FBABMM
CS(=O)(=O)c1cn[n-]c1[C@H]1CCCN(C(=O)CN2CCOCC2)C1	ZINC000257210428	533467461	/nfs/dbraw/zinc/46/74/61/533467461.db2.gz	BUNVLYPDXPAGNA-LBPRGKRZSA-N	-1	1	356.448	-0.149	40	0		FBABMM
CS(=O)(=O)c1c[n-]nc1[C@H]1CCCN(C(=O)CN2CCOCC2)C1	ZINC000257210428	533467458	/nfs/dbraw/zinc/46/74/58/533467458.db2.gz	BUNVLYPDXPAGNA-LBPRGKRZSA-N	-1	1	356.448	-0.149	40	0		FBABMM
Cc1cnn(CC(=O)N2CCOC[C@@H]2c2n[n-]cc2S(C)(=O)=O)c1	ZINC000257214662	484264565	/nfs/dbraw/zinc/26/45/65/484264565.db2.gz	CMXYPKSTTORQHJ-LLVKDONJSA-N	-1	1	353.404	-0.082	40	0		FBABMM
Cc1cnn(CC(=O)N2CCOC[C@@H]2c2[n-]ncc2S(C)(=O)=O)c1	ZINC000257214662	484264562	/nfs/dbraw/zinc/26/45/62/484264562.db2.gz	CMXYPKSTTORQHJ-LLVKDONJSA-N	-1	1	353.404	-0.082	40	0		FBABMM
Cc1cnn(CC(=O)N2CCOC[C@H]2c2n[n-]cc2S(C)(=O)=O)c1	ZINC000257214663	484265105	/nfs/dbraw/zinc/26/51/05/484265105.db2.gz	CMXYPKSTTORQHJ-NSHDSACASA-N	-1	1	353.404	-0.082	40	0		FBABMM
Cc1cnn(CC(=O)N2CCOC[C@H]2c2[n-]ncc2S(C)(=O)=O)c1	ZINC000257214663	484265097	/nfs/dbraw/zinc/26/50/97/484265097.db2.gz	CMXYPKSTTORQHJ-NSHDSACASA-N	-1	1	353.404	-0.082	40	0		FBABMM
CC(=O)N1CCN(C[C@]2(O)CCCN(C(=O)CCC(=O)[O-])CC2)CC1	ZINC000257228897	484264123	/nfs/dbraw/zinc/26/41/23/484264123.db2.gz	FVTWSORRFPKCIE-KRWDZBQOSA-N	-1	1	355.435	-0.241	40	0		FBABMM
CC(=O)N1CCN(C[C@@]2(O)CCCN(C(=O)CCC(=O)[O-])CC2)CC1	ZINC000257228898	484264508	/nfs/dbraw/zinc/26/45/08/484264508.db2.gz	FVTWSORRFPKCIE-QGZVFWFLSA-N	-1	1	355.435	-0.241	40	0		FBABMM
Cn1cnc(S(=O)(=O)N2CC[C@@H](c3[n-]ncc3S(C)(=O)=O)C2)c1	ZINC000257329453	484266616	/nfs/dbraw/zinc/26/66/16/484266616.db2.gz	XKBKSIBLJUFYET-SECBINFHSA-N	-1	1	359.433	-0.275	40	0		FBABMM
Cn1cnc(S(=O)(=O)N2CC[C@@H](c3n[n-]cc3S(C)(=O)=O)C2)c1	ZINC000257329453	484266608	/nfs/dbraw/zinc/26/66/08/484266608.db2.gz	XKBKSIBLJUFYET-SECBINFHSA-N	-1	1	359.433	-0.275	40	0		FBABMM
Cn1cnc(S(=O)(=O)N2CC[C@H](c3[n-]ncc3S(C)(=O)=O)C2)c1	ZINC000257329454	210000508	/nfs/dbraw/zinc/00/05/08/210000508.db2.gz	XKBKSIBLJUFYET-VIFPVBQESA-N	-1	1	359.433	-0.275	40	0		FBABMM
Cn1cnc(S(=O)(=O)N2CC[C@H](c3n[n-]cc3S(C)(=O)=O)C2)c1	ZINC000257329454	210000505	/nfs/dbraw/zinc/00/05/05/210000505.db2.gz	XKBKSIBLJUFYET-VIFPVBQESA-N	-1	1	359.433	-0.275	40	0		FBABMM
O=c1[n-]nc2n(c1=O)C[C@@]1(CCN(Cc3ccc4c(c3)OCO4)C1)OC2	ZINC000306134381	483881816	/nfs/dbraw/zinc/88/18/16/483881816.db2.gz	NLMDNRVRGHLBJL-KRWDZBQOSA-N	-1	1	358.354	-0.165	40	0		FBABMM
O=c1c([O-])nnc2n1C[C@@]1(CCN(Cc3ccc4c(c3)OCO4)C1)OC2	ZINC000306134381	483881815	/nfs/dbraw/zinc/88/18/15/483881815.db2.gz	NLMDNRVRGHLBJL-KRWDZBQOSA-N	-1	1	358.354	-0.165	40	0		FBABMM
O=c1[n-]nc2n(c1=O)C[C@]1(CCN(Cc3ccc4c(c3)OCO4)C1)OC2	ZINC000306134382	210054217	/nfs/dbraw/zinc/05/42/17/210054217.db2.gz	NLMDNRVRGHLBJL-QGZVFWFLSA-N	-1	1	358.354	-0.165	40	0		FBABMM
O=c1c([O-])nnc2n1C[C@]1(CCN(Cc3ccc4c(c3)OCO4)C1)OC2	ZINC000306134382	210054215	/nfs/dbraw/zinc/05/42/15/210054215.db2.gz	NLMDNRVRGHLBJL-QGZVFWFLSA-N	-1	1	358.354	-0.165	40	0		FBABMM
CN1CCN(CCNc2cc(-c3ccccn3)nc(NCC(=O)[O-])n2)CC1	ZINC000329013560	529771377	/nfs/dbraw/zinc/77/13/77/529771377.db2.gz	MQPLJWCJYOLHRC-UHFFFAOYSA-N	-1	1	371.445	-0.462	40	0		FBABMM
CN1CCN(CCNc2cc(-c3cccnc3)nc(NCC(=O)[O-])n2)CC1	ZINC000329023905	523901942	/nfs/dbraw/zinc/90/19/42/523901942.db2.gz	OWFSIKQVHCJZTQ-UHFFFAOYSA-N	-1	1	371.445	-0.462	40	0		FBABMM
CN1CCN(CCNc2cc(C(F)(F)F)nc(NCC(=O)[O-])n2)CC1	ZINC000329052516	210133148	/nfs/dbraw/zinc/13/31/48/210133148.db2.gz	VBZDKLCUSZORCX-UHFFFAOYSA-N	-1	1	362.356	-0.505	40	0		FBABMM
CN1CCN(CCNc2cc(-c3ccncc3)nc(NCC(=O)[O-])n2)CC1	ZINC000329068318	210134842	/nfs/dbraw/zinc/13/48/42/210134842.db2.gz	YPHHZYDBJTUIKY-UHFFFAOYSA-N	-1	1	371.445	-0.462	40	0		FBABMM
Nc1nc(O)c(C(c2ccc(O)cc2)C2C(=O)N=C(N)N=C2[O-])c(=O)[nH]1	ZINC000408919963	484198696	/nfs/dbraw/zinc/19/86/96/484198696.db2.gz	FUHAGVBDJIKIEX-UHFFFAOYSA-N	-1	1	358.314	-0.200	40	0		FBABMM
CCOC(=O)CN1c2ccccc2C(=C2C(=O)[N-]C(=S)NC2=O)C1=O	ZINC000409388632	484256769	/nfs/dbraw/zinc/25/67/69/484256769.db2.gz	NARCLQCNVAPPNP-UHFFFAOYSA-N	-1	1	359.363	-0.119	40	0		FBABMM