smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2ncn(C[C@@H](O)C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2c(=O)n(C)c1=O	ZINC000001321513	555690045	/nfs/dbraw/zinc/69/00/45/555690045.db2.gz	XMPHMHFQDVBJPN-ZNMIVQPWSA-N	1	1	426.477	-0.924	40	0		IBABMO
Cn1c2ncn(C[C@H](O)C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2c(=O)n(C)c1=O	ZINC000002096517	555742372	/nfs/dbraw/zinc/74/23/72/555742372.db2.gz	XMPHMHFQDVBJPN-RRFJBIMHSA-N	1	1	426.477	-0.924	40	0		IBABMO
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CC(N)=O	ZINC000004258121	556820920	/nfs/dbraw/zinc/82/09/20/556820920.db2.gz	QOZMZSZYDNGYEQ-GUDVDZBRSA-N	1	1	440.500	-0.183	40	0		IBABMO
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CC(N)=O	ZINC000004258122	556820848	/nfs/dbraw/zinc/82/08/48/556820848.db2.gz	QOZMZSZYDNGYEQ-QRVBRYPASA-N	1	1	440.500	-0.183	40	0		IBABMO
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CC(N)=O	ZINC000004258123	556820866	/nfs/dbraw/zinc/82/08/66/556820866.db2.gz	QOZMZSZYDNGYEQ-CEXWTWQISA-N	1	1	440.500	-0.183	40	0		IBABMO
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])CC(N)=O	ZINC000004258124	556820839	/nfs/dbraw/zinc/82/08/39/556820839.db2.gz	QOZMZSZYDNGYEQ-QYZOEREBSA-N	1	1	440.500	-0.183	40	0		IBABMO
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[NH2+]CCN1C(=O)N1CCOCC1	ZINC000012605024	526953268	/nfs/dbraw/zinc/95/32/68/526953268.db2.gz	PTZMUKFTFHOEHG-QZTJIDSGSA-N	1	1	428.493	-0.594	40	0	biogenic,in-vitro	IBABMO
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O	ZINC000013551047	557351437	/nfs/dbraw/zinc/35/14/37/557351437.db2.gz	QOZMZSZYDNGYEQ-OTWHNJEPSA-N	1	1	440.500	-0.183	40	0		IBABMO
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O	ZINC000013551054	557351492	/nfs/dbraw/zinc/35/14/92/557351492.db2.gz	QOZMZSZYDNGYEQ-FHWLQOOXSA-N	1	1	440.500	-0.183	40	0		IBABMO
COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)[N@@H+]2C1	ZINC000015707867	560096474	/nfs/dbraw/zinc/09/64/74/560096474.db2.gz	RKUOGPMXNYMWBJ-SXLOBPIMSA-N	1	1	443.548	-0.181	40	0	biogenic,in-vitro	IBABMO
COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)[N@H+]2C1	ZINC000015707867	560096473	/nfs/dbraw/zinc/09/64/73/560096473.db2.gz	RKUOGPMXNYMWBJ-SXLOBPIMSA-N	1	1	443.548	-0.181	40	0	biogenic,in-vitro	IBABMO
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3cccnc3)[N@@H+]2C1	ZINC000015707946	560096567	/nfs/dbraw/zinc/09/65/67/560096567.db2.gz	RGHAAIURWZJWCD-BBWFWOEESA-N	1	1	434.566	-0.470	40	0	biogenic,in-vitro	IBABMO
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3cccnc3)[N@H+]2C1	ZINC000015707946	560096566	/nfs/dbraw/zinc/09/65/66/560096566.db2.gz	RGHAAIURWZJWCD-BBWFWOEESA-N	1	1	434.566	-0.470	40	0	biogenic,in-vitro	IBABMO
COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)[N@@H+]2C1	ZINC000015708139	560096559	/nfs/dbraw/zinc/09/65/59/560096559.db2.gz	FANMSXCPHJJQCQ-KSZLIROESA-N	1	1	444.536	-0.786	40	0	biogenic,in-vitro	IBABMO
COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)[N@H+]2C1	ZINC000015708139	560096557	/nfs/dbraw/zinc/09/65/57/560096557.db2.gz	FANMSXCPHJJQCQ-KSZLIROESA-N	1	1	444.536	-0.786	40	0	biogenic,in-vitro	IBABMO
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@H+]21)N1CCN(c2ccccn2)CC1	ZINC000015708143	560096551	/nfs/dbraw/zinc/09/65/51/560096551.db2.gz	RXFJJLMENCYZLV-OTWHNJEPSA-N	1	1	440.548	-0.022	40	0	biogenic,in-vitro	IBABMO
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@@H+]21)N1CCN(c2ccccn2)CC1	ZINC000015708143	560096549	/nfs/dbraw/zinc/09/65/49/560096549.db2.gz	RXFJJLMENCYZLV-OTWHNJEPSA-N	1	1	440.548	-0.022	40	0	biogenic,in-vitro	IBABMO
COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CC[NH+](C)CC4)N3C2)cc1	ZINC000015708587	560096584	/nfs/dbraw/zinc/09/65/84/560096584.db2.gz	SJBIXQNEUIRKKH-NSHGMRRFSA-N	1	1	443.548	-0.080	40	0	biogenic,in-vitro	IBABMO
COC[C@H]1CCC[N@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2ccc(OC)cc2)O[C@@H](CO)[C@H]1O	ZINC000020465300	522835637	/nfs/dbraw/zinc/83/56/37/522835637.db2.gz	DOIZACNNXPAWLE-RBPQIDMKSA-N	1	1	430.523	-0.427	40	0	biogenic,in-vitro	IBABMO
COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2ccc(OC)cc2)O[C@@H](CO)[C@H]1O	ZINC000020465300	522835628	/nfs/dbraw/zinc/83/56/28/522835628.db2.gz	DOIZACNNXPAWLE-RBPQIDMKSA-N	1	1	430.523	-0.427	40	0	biogenic,in-vitro	IBABMO
COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)c1	ZINC000022609700	524854360	/nfs/dbraw/zinc/85/43/60/524854360.db2.gz	DAKPYJTXEBIGFU-KRWDZBQOSA-N	1	1	433.509	-0.393	40	0		IBABMO
COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)c1	ZINC000022609703	524853603	/nfs/dbraw/zinc/85/36/03/524853603.db2.gz	DAKPYJTXEBIGFU-QGZVFWFLSA-N	1	1	433.509	-0.393	40	0		IBABMO
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1	ZINC000022609840	521500167	/nfs/dbraw/zinc/50/01/67/521500167.db2.gz	GNEQLVOARLXDIC-SFHVURJKSA-N	1	1	445.520	-0.234	40	0		IBABMO
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1	ZINC000022609843	521498439	/nfs/dbraw/zinc/49/84/39/521498439.db2.gz	GNEQLVOARLXDIC-GOSISDBHSA-N	1	1	445.520	-0.234	40	0		IBABMO
CN1CC[NH+](CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1	ZINC000022829799	523896043	/nfs/dbraw/zinc/89/60/43/523896043.db2.gz	MNHAHLWIQNQTPM-UHFFFAOYSA-N	1	1	426.539	-0.023	40	0		IBABMO
COc1ccc(S(=O)(=O)NC2=NCN(CCCN3CC[NH+](C)CC3)CN2)cc1OC	ZINC000040387065	556636104	/nfs/dbraw/zinc/63/61/04/556636104.db2.gz	AKIKCHYHEDPILZ-UHFFFAOYSA-N	1	1	440.570	-0.204	40	0		IBABMO
CNC(=O)CN1CC2(CC[NH+](CC(=O)N(C)C)CC2)COc2ccccc2S1(=O)=O	ZINC000096263580	557191407	/nfs/dbraw/zinc/19/14/07/557191407.db2.gz	RVCFYKAYCUSLBS-UHFFFAOYSA-N	1	1	438.550	-0.014	40	0		IBABMO
CN1CCN(S(C)(=O)=O)C[C@H]1c1nnc2ccc(C(=O)N3CCC[N@@H+](C)CC3)cn21	ZINC000096267992	557193629	/nfs/dbraw/zinc/19/36/29/557193629.db2.gz	CQMJYILDXNYNKU-INIZCTEOSA-N	1	1	435.554	-0.245	40	0		IBABMO
CN1CCN(S(C)(=O)=O)C[C@@H]1c1nnc2ccc(C(=O)N3CCC[N@@H+](C)CC3)cn21	ZINC000096267993	557193591	/nfs/dbraw/zinc/19/35/91/557193591.db2.gz	CQMJYILDXNYNKU-MRXNPFEDSA-N	1	1	435.554	-0.245	40	0		IBABMO
CC(=O)N1CCC([NH+]2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@@H]2C[C@@H](O)CN23)CC1	ZINC000225396869	291304872	/nfs/dbraw/zinc/30/48/72/291304872.db2.gz	YJCICVGIUQCHJG-MJGOQNOKSA-N	1	1	430.505	-0.043	40	0	biogenic,in-vitro	IBABMO
O=S1(=O)NC[C@H](O)C[N@@H+](CC2CC2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21	ZINC000253401901	569264959	/nfs/dbraw/zinc/26/49/59/569264959.db2.gz	NRPBOUNKLPIWQZ-LJCCNALRSA-N	1	1	426.535	-0.068	40	0		IBABMO
CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC[C@@H]2O)CC1	ZINC000257220129	568674474	/nfs/dbraw/zinc/67/44/74/568674474.db2.gz	DJQRBFVAWSDKIR-PMACEKPBSA-N	1	1	427.505	-0.088	40	0		IBABMO
COCC(=O)NC[C@]1(O)C[N@@H+](Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O	ZINC000257226559	556708646	/nfs/dbraw/zinc/70/86/46/556708646.db2.gz	FLDOZIVXSARSGA-KNQAVFIVSA-N	1	1	435.521	-0.252	40	0		IBABMO
CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)Cn3cnc4ccccc4c3=O)[C@H]2O)CC1	ZINC000257226823	568677181	/nfs/dbraw/zinc/67/71/81/568677181.db2.gz	FMIOHDDJYPZNKC-SFHLNBCPSA-N	1	1	427.505	-0.041	40	0		IBABMO
O=C(CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O	ZINC000257237757	568682827	/nfs/dbraw/zinc/68/28/27/568682827.db2.gz	HIAWAXAXWBXSOL-BZSOYRFXSA-N	1	1	434.468	-0.019	40	0		IBABMO
O=C(CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O	ZINC000257237758	568682715	/nfs/dbraw/zinc/68/27/15/568682715.db2.gz	HIAWAXAXWBXSOL-PZPFTHLGSA-N	1	1	434.468	-0.019	40	0		IBABMO
Cc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1	ZINC000257245581	568686340	/nfs/dbraw/zinc/68/63/40/568686340.db2.gz	IQFCLQAFAOMVCC-IRXDYDNUSA-N	1	1	427.523	-0.295	40	0		IBABMO
O=C(NC[C@]1(O)CC[N@H+](Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1cnc[nH]1	ZINC000257258882	556712276	/nfs/dbraw/zinc/71/22/76/556712276.db2.gz	KVWZQYZMBSXPIK-IFMALSPDSA-N	1	1	429.521	-0.030	40	0		IBABMO
COCC(=O)NC[C@]1(O)CC[N@@H+](Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O	ZINC000257276006	556714110	/nfs/dbraw/zinc/71/41/10/556714110.db2.gz	NRZCCLUBNWGFLR-DENIHFKCSA-N	1	1	435.521	-0.252	40	0		IBABMO
CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)Cn3ncc4ccccc4c3=O)[C@H]2O)CC1	ZINC000257301306	568711748	/nfs/dbraw/zinc/71/17/48/568711748.db2.gz	RXXHXIZZBAGGFZ-SFHLNBCPSA-N	1	1	427.505	-0.041	40	0		IBABMO
O=C(NC[C@]1(O)CC[N@H+](Cc2ccc(OCCOCCO)cc2)C[C@H]1O)c1cnc[nH]1	ZINC000257309420	556718179	/nfs/dbraw/zinc/71/81/79/556718179.db2.gz	UAWFKOBETJJJRT-TZIWHRDSSA-N	1	1	434.493	-0.475	40	0		IBABMO
CC(C)c1[nH+]ccn1CCCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000257326706	568723005	/nfs/dbraw/zinc/72/30/05/568723005.db2.gz	WYGCSZHEKDMYOM-CVXDAYKESA-N	1	1	446.468	-0.740	40	0		IBABMO
CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)Cn3ncc4ccccc4c3=O)CC[C@@H]2O)CC1	ZINC000257337639	568727661	/nfs/dbraw/zinc/72/76/61/568727661.db2.gz	YTRPAIXZRYPXRD-PMACEKPBSA-N	1	1	427.505	-0.088	40	0		IBABMO
CC(=O)N1C[C@@H]2CN(C)C(=O)c3c(C(=O)NCCC[NH+]4CCN(C)CC4)ncn3[C@@H]2C1	ZINC000306138320	568770376	/nfs/dbraw/zinc/77/03/76/568770376.db2.gz	RUVVDIIODVKELE-DLBZAZTESA-N	1	1	431.541	-0.645	40	0		IBABMO
CC(=O)N1C[C@H]2CN(C)C(=O)c3c(C(=O)NCCC[NH+]4CCN(C)CC4)ncn3[C@@H]2C1	ZINC000306138321	568770399	/nfs/dbraw/zinc/77/03/99/568770399.db2.gz	RUVVDIIODVKELE-IAGOWNOFSA-N	1	1	431.541	-0.645	40	0		IBABMO
CC(=O)N1C[C@H]2[C@H](C1)CN(C)C(=O)c1c(C(=O)NCCC[NH+]3CCN(C)CC3)ncn12	ZINC000306138322	568770466	/nfs/dbraw/zinc/77/04/66/568770466.db2.gz	RUVVDIIODVKELE-IRXDYDNUSA-N	1	1	431.541	-0.645	40	0		IBABMO
CC(=O)N1C[C@H]2CN(C)C(=O)c3c(C(=O)NCCC[NH+]4CCN(C)CC4)ncn3[C@H]2C1	ZINC000306138323	568770319	/nfs/dbraw/zinc/77/03/19/568770319.db2.gz	RUVVDIIODVKELE-SJORKVTESA-N	1	1	431.541	-0.645	40	0		IBABMO
COc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](C[N@H+]3CCCN(C(C)=O)CC3)[C@@H]2O)cc1	ZINC000514288570	556625019	/nfs/dbraw/zinc/62/50/19/556625019.db2.gz	IHYKEMDAMJLECM-GBESFXJTSA-N	1	1	427.523	-0.344	40	0	biogenic,in-vitro	IBABMO
COc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](C[N@@H+]3CCCN(C(C)=O)CC3)[C@@H]2O)cc1	ZINC000514288570	556625016	/nfs/dbraw/zinc/62/50/16/556625016.db2.gz	IHYKEMDAMJLECM-GBESFXJTSA-N	1	1	427.523	-0.344	40	0	biogenic,in-vitro	IBABMO
CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1	ZINC000514288647	556625077	/nfs/dbraw/zinc/62/50/77/556625077.db2.gz	JTLCQNOECDBRHX-XYJFISCASA-N	1	1	433.477	-0.074	40	0	biogenic,in-vitro	IBABMO
CC(=O)N1CCC[N@H+](C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1	ZINC000514288647	556625074	/nfs/dbraw/zinc/62/50/74/556625074.db2.gz	JTLCQNOECDBRHX-XYJFISCASA-N	1	1	433.477	-0.074	40	0	biogenic,in-vitro	IBABMO
COc1cc(C[N@H+]2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCCN1CCOCC1	ZINC000585272006	557216761	/nfs/dbraw/zinc/21/67/61/557216761.db2.gz	IGNFKYDLZBGWDA-VAMGGRTRSA-N	1	1	437.537	-0.162	40	0		IBABMO
CCOC(=O)N1CCC(O)(C[N@H+]2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)CC1	ZINC000585285521	557224808	/nfs/dbraw/zinc/22/48/08/557224808.db2.gz	ZDMRDPNSIWUPMF-HNNXBMFYSA-N	1	1	434.559	-0.749	40	0		IBABMO
CCOC(=O)N1CCC(O)(C[N@H+]2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)CC1	ZINC000585285532	557224967	/nfs/dbraw/zinc/22/49/67/557224967.db2.gz	ZDMRDPNSIWUPMF-OAHLLOKOSA-N	1	1	434.559	-0.749	40	0		IBABMO
CC(C)OCC[NH+]1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	ZINC000585289069	557226604	/nfs/dbraw/zinc/22/66/04/557226604.db2.gz	CTKDOZQNWYERNR-UXHICEINSA-N	1	1	427.567	-0.175	40	0		IBABMO
C[N@@H+](CCCNC(=O)c1ccccn1)C[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O	ZINC000585291099	557228381	/nfs/dbraw/zinc/22/83/81/557228381.db2.gz	KDIUETNNCWRVDR-CTNGQTDRSA-N	1	1	448.545	-0.070	40	0		IBABMO