smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(CNC(=O)CC[NH+]2CCCCC2)c2cccnc12	ZINC000217898275	201528152	/nfs/dbraw/zinc/52/81/52/201528152.db2.gz	LJWIGPKEDUWEPB-UHFFFAOYSA-N	1	0	311.429	3.035	50	70		DGIARO
CS[C@@H](C)CC(=O)NC1CC[NH+](Cc2ccccc2C)CC1	ZINC000160019888	197380471	/nfs/dbraw/zinc/38/04/71/197380471.db2.gz	KHEDOPGPZLQDDI-HNNXBMFYSA-N	1	0	320.502	3.217	50	70		DGIARO
C[C@](O)(C[NH2+]C1CCN(c2ccccc2)CC1)c1ccsc1	ZINC000160018492	197380090	/nfs/dbraw/zinc/38/00/90/197380090.db2.gz	TUKDKQMOLSNHFP-SFHVURJKSA-N	1	0	316.470	3.214	50	70		DGIARO
CO[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cnc(C3CCCCC3)nc1)C2	ZINC000217034825	432653470	/nfs/dbraw/zinc/65/34/70/432653470.db2.gz	ZVELSHHXAOPAPN-PIIMJCKOSA-N	1	0	315.461	3.381	50	70		DGIARO
COCC[N@H+](Cc1cnc2c(C)cccn12)Cc1ccccc1	ZINC000160447295	432720693	/nfs/dbraw/zinc/72/06/93/432720693.db2.gz	WQLWXQCNOZHBCO-UHFFFAOYSA-N	1	0	309.413	3.291	50	70		DGIARO
CS[C@H](C)CC(=O)NC1CC[NH+](Cc2ccccc2C)CC1	ZINC000160019830	197380384	/nfs/dbraw/zinc/38/03/84/197380384.db2.gz	KHEDOPGPZLQDDI-OAHLLOKOSA-N	1	0	320.502	3.217	50	70		DGIARO
Cc1cccc([C@H]2CCCCCN2C(=O)C2CC[NH2+]CC2)c1	ZINC000160983772	292581939	/nfs/dbraw/zinc/58/19/39/292581939.db2.gz	ATSWBEQDGSNXJE-GOSISDBHSA-N	1	0	300.446	3.438	50	70		DGIARO
Cc1nnsc1CN(C)Cc1ccc([C@H](C)[NH+](C)C)cc1	ZINC000218717220	432660942	/nfs/dbraw/zinc/66/09/42/432660942.db2.gz	JBSOYYAZXCHXMA-ZDUSSCGKSA-N	1	0	304.463	3.101	50	70		DGIARO
C[NH+](C)[C@H]1CCCN(C(=O)CCCCc2ccccc2)CC1	ZINC000217912598	432656300	/nfs/dbraw/zinc/65/63/00/432656300.db2.gz	JQNFDGGZUVUNNM-SFHVURJKSA-N	1	0	302.462	3.342	50	70		DGIARO
CCCCc1nc(Cl)c(CN2C[C@H]3CC[C@@H](C2)[C@H]3[NH+](C)C)[nH]1	ZINC000217357804	432654930	/nfs/dbraw/zinc/65/49/30/432654930.db2.gz	WYSLPHZVASMDCK-VIKVFOODSA-N	1	0	324.900	3.178	50	70		DGIARO
O=C(Cc1ccc(Cl)cc1)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12	ZINC000217755690	432655736	/nfs/dbraw/zinc/65/57/36/432655736.db2.gz	GZRWUMIGVOLZJV-DOTOQJQBSA-N	1	0	320.864	3.263	50	70	biogenic	DGIARO
CC[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1cccc3cc[nH]c31)C2	ZINC000218487268	432657819	/nfs/dbraw/zinc/65/78/19/432657819.db2.gz	QZYNWHPRMASHMG-GOSISDBHSA-N	1	0	324.428	3.214	50	70		DGIARO
CC(=O)Nc1ccc(C[N@H+]2CCN(C)[C@@H](c3ccccc3)C2)cc1	ZINC000217545636	432656520	/nfs/dbraw/zinc/65/65/20/432656520.db2.gz	LMTJPEYRKYBZAC-HXUWFJFHSA-N	1	0	323.440	3.134	50	70		DGIARO
O=C(Cc1cccs1)NC[C@H]1CC[N@@H+](C2CCCCC2)C1	ZINC000218265525	432658635	/nfs/dbraw/zinc/65/86/35/432658635.db2.gz	JKJVREXTEFCXDL-CQSZACIVSA-N	1	0	306.475	3.061	50	70		DGIARO
[NH3+][C@@H]1CCN(C(=O)c2cc(-c3ccccc3)ccc2Cl)C1	ZINC000160275931	197397535	/nfs/dbraw/zinc/39/75/35/197397535.db2.gz	MPDGQSFSTUTERL-CQSZACIVSA-N	1	0	300.789	3.180	50	70		DGIARO
COc1cc(CN2CCCC[C@@H]2C[NH3+])ccc1OCC=C(C)C	ZINC000216963969	432652460	/nfs/dbraw/zinc/65/24/60/432652460.db2.gz	XZJOENMXFWXDLW-QGZVFWFLSA-N	1	0	318.461	3.353	50	70		DGIARO
CCCCc1nc(Cl)c(C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3OC)[nH]1	ZINC000217086750	432655237	/nfs/dbraw/zinc/65/52/37/432655237.db2.gz	BHENYNNXAHYTAN-JYAVWHMHSA-N	1	0	311.857	3.263	50	70		DGIARO
CC(C)[NH+]1CCC(C[N@@H+]2CCN(C)[C@@H](c3ccccc3)C2)CC1	ZINC000217679757	432656594	/nfs/dbraw/zinc/65/65/94/432656594.db2.gz	XNISGSDFTCOCND-HXUWFJFHSA-N	1	0	315.505	3.096	50	70		DGIARO
COc1cc(CN2CCCC[C@H]2C[NH3+])ccc1OCC=C(C)C	ZINC000216964005	432653392	/nfs/dbraw/zinc/65/33/92/432653392.db2.gz	XZJOENMXFWXDLW-KRWDZBQOSA-N	1	0	318.461	3.353	50	70		DGIARO
C[NH+](C)[C@@H]1CCN(C(=O)c2cc(Cl)cc(C(F)(F)F)c2)C1	ZINC000160573676	432728481	/nfs/dbraw/zinc/72/84/81/432728481.db2.gz	PVCXHCAAZHLWFH-GFCCVEGCSA-N	1	0	320.742	3.135	50	70		DGIARO
CC(=O)Nc1ccc(SC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)nc1	ZINC000217952770	432657901	/nfs/dbraw/zinc/65/79/01/432657901.db2.gz	MFOLUEGRZCKXGP-GOEBONIOSA-N	1	0	319.474	3.397	50	70	biogenic	DGIARO
C[NH2+]CC(=O)N[C@@H](c1ccccc1Cl)c1cc(F)ccc1F	ZINC000161282363	432769749	/nfs/dbraw/zinc/76/97/49/432769749.db2.gz	BWWAJEFXHJUPOS-INIZCTEOSA-N	1	0	324.758	3.043	50	70		DGIARO
Cc1ccc(N2CC[N@H+](Cc3cnn(C)c3C3CC3)[C@@H](C)C2)cc1	ZINC000216837640	432652944	/nfs/dbraw/zinc/65/29/44/432652944.db2.gz	HEJUDSUJGZCESL-INIZCTEOSA-N	1	0	324.472	3.317	50	70		DGIARO
C[NH2+]C[C@@H]1CCCN1C(=O)CCc1cccc(Cl)c1Cl	ZINC000161374429	400740039	/nfs/dbraw/zinc/74/00/39/400740039.db2.gz	ALBMLNPJNLELBF-LBPRGKRZSA-N	1	0	315.244	3.136	50	70		DGIARO
C[NH2+]C[C@H]1CCCN1C(=O)CCc1cccc(Cl)c1Cl	ZINC000161374565	400740311	/nfs/dbraw/zinc/74/03/11/400740311.db2.gz	ALBMLNPJNLELBF-GFCCVEGCSA-N	1	0	315.244	3.136	50	70		DGIARO
Cc1cc(=O)c(O)c(CN2CC=C(c3ccc(F)cc3)CC2)o1	ZINC000217600937	432656443	/nfs/dbraw/zinc/65/64/43/432656443.db2.gz	QHOKNMCFNHOWDI-UHFFFAOYSA-N	1	0	315.344	3.082	50	70	biogenic	DGIARO
C[NH+](C)[C@@H]1CCCN(C(=O)CCCCc2ccccc2)CC1	ZINC000217912503	432657102	/nfs/dbraw/zinc/65/71/02/432657102.db2.gz	JQNFDGGZUVUNNM-GOSISDBHSA-N	1	0	302.462	3.342	50	70		DGIARO
COc1ccc2[nH]cc(C3CC[NH+](CCn4ccnc4)CC3)c2c1	ZINC000159774623	197363484	/nfs/dbraw/zinc/36/34/84/197363484.db2.gz	MTDQLEDNLILNJU-UHFFFAOYSA-N	1	0	324.428	3.253	50	70		DGIARO
CC[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1cccc3cc[nH]c31)C2	ZINC000218487358	432658309	/nfs/dbraw/zinc/65/83/09/432658309.db2.gz	QZYNWHPRMASHMG-SFHVURJKSA-N	1	0	324.428	3.214	50	70		DGIARO
O=C(Cc1cccs1)NC[C@@H]1CC[N@@H+](C2CCCCC2)C1	ZINC000218265473	432659250	/nfs/dbraw/zinc/65/92/50/432659250.db2.gz	JKJVREXTEFCXDL-AWEZNQCLSA-N	1	0	306.475	3.061	50	70		DGIARO
CC(C)=CCC/C(C)=C/C[N@@H+]1CCCn2nc(CO)cc2C1	ZINC000217214510	432654597	/nfs/dbraw/zinc/65/45/97/432654597.db2.gz	WGMZSDCFQPGOKL-LZYBPNLTSA-N	1	0	303.450	3.274	50	70		DGIARO
C[NH+](C)[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1ccc3cc(O)ccc3c1)C2	ZINC000217715323	432656808	/nfs/dbraw/zinc/65/68/08/432656808.db2.gz	DATOARSXHWSEHV-RUYXUALKSA-N	1	0	310.441	3.317	50	70		DGIARO
CC(C)[C@H](C[NH2+]C1CCC2(CC1)OCCO2)Nc1ccccc1	ZINC000161253679	432768031	/nfs/dbraw/zinc/76/80/31/432768031.db2.gz	VDXNKRQKENUFGL-SFHVURJKSA-N	1	0	318.461	3.398	50	70		DGIARO
CC[NH+](CC)Cc1cc(C(=O)NCc2csc(C)n2)c(C)o1	ZINC000217685199	432657398	/nfs/dbraw/zinc/65/73/98/432657398.db2.gz	QRFXBKMNXBKGPV-UHFFFAOYSA-N	1	0	321.446	3.125	50	70		DGIARO
O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1ccc2cc[nH]c2c1	ZINC000217749625	432656220	/nfs/dbraw/zinc/65/62/20/432656220.db2.gz	DXEPJCWXNOMXCM-FUHWJXTLSA-N	1	0	311.429	3.162	50	70	biogenic	DGIARO
CCCn1ncc(CN2CC[N@H+](C)[C@@H](c3ccccc3)C2)c1C	ZINC000217778900	432656817	/nfs/dbraw/zinc/65/68/17/432656817.db2.gz	YYQDHTROMMWNRA-LJQANCHMSA-N	1	0	312.461	3.090	50	70		DGIARO
Cc1nc2cc(CNC(=O)c3cccn3C(C)C)ccc2n1C	ZINC000218328829	432658102	/nfs/dbraw/zinc/65/81/02/432658102.db2.gz	GQJLDBQTMHTFMO-UHFFFAOYSA-N	1	0	310.401	3.194	50	70		DGIARO
CC(C)c1ncc(CN2CC[N@H+](C)[C@@H](c3ccccc3)C2)cn1	ZINC000217936045	432655987	/nfs/dbraw/zinc/65/59/87/432655987.db2.gz	QHDFVAWMUOBWHH-GOSISDBHSA-N	1	0	310.445	3.089	50	70		DGIARO
COC(C[NH+]1CCC(c2c[nH]c3cc(F)ccc32)CC1)OC	ZINC000161050331	432755686	/nfs/dbraw/zinc/75/56/86/432755686.db2.gz	JEIYMZPIQSQCNN-UHFFFAOYSA-N	1	0	306.381	3.105	50	70		DGIARO
C[NH2+]CC(=O)N[C@H](c1ccccc1Cl)c1cc(F)ccc1F	ZINC000161282457	432771272	/nfs/dbraw/zinc/77/12/72/432771272.db2.gz	BWWAJEFXHJUPOS-MRXNPFEDSA-N	1	0	324.758	3.043	50	70		DGIARO
CC1(C)C[C@H]([NH2+]Cc2cc(Cl)c3c(c2)OCCO3)CCO1	ZINC000160535878	546060909	/nfs/dbraw/zinc/06/09/09/546060909.db2.gz	NBIQRQGMIPACIN-GFCCVEGCSA-N	1	0	311.809	3.158	50	70		DGIARO
CC1(C)C[C@@H]([NH2+]Cc2cc(Cl)c3c(c2)OCCO3)CCO1	ZINC000160536006	546060724	/nfs/dbraw/zinc/06/07/24/546060724.db2.gz	NBIQRQGMIPACIN-LBPRGKRZSA-N	1	0	311.809	3.158	50	70		DGIARO
C[NH+](C)[C@H]1CCN(C(=O)c2cc(Cl)cc(C(F)(F)F)c2)C1	ZINC000160573790	432728550	/nfs/dbraw/zinc/72/85/50/432728550.db2.gz	PVCXHCAAZHLWFH-LBPRGKRZSA-N	1	0	320.742	3.135	50	70		DGIARO
Cc1ccc(F)c(C(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3[NH+](C)C)c1Cl	ZINC000218422978	432659303	/nfs/dbraw/zinc/65/93/03/432659303.db2.gz	DLWFGYZSACWEEV-ATCWAGBWSA-N	1	0	324.827	3.200	50	70		DGIARO
Cc1cccc(N2CCC([NH2+][C@@H]3C[C@@H]4OCC[C@H]34)CC2)c1C	ZINC000217122442	432654521	/nfs/dbraw/zinc/65/45/21/432654521.db2.gz	UJTRASKQGQHGOX-LMMKCTJWSA-N	1	0	300.446	3.039	50	70		DGIARO
C[N@@H+]1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(Cl)c(Cl)c1)C2	ZINC000218017781	432658088	/nfs/dbraw/zinc/65/80/88/432658088.db2.gz	LAYUSEQQHSUPJO-JQWIXIFHSA-N	1	0	313.228	3.160	50	70		DGIARO
Cc1cc(C)c(CNC(=O)CCc2ccc(N(C)C)cc2)cn1	ZINC000218402259	432658280	/nfs/dbraw/zinc/65/82/80/432658280.db2.gz	RZLVPGMDXHXOQR-UHFFFAOYSA-N	1	0	311.429	3.013	50	70		DGIARO
C[C@@](O)(C[NH2+]C1CCN(c2ccccc2)CC1)c1ccsc1	ZINC000160018343	197379834	/nfs/dbraw/zinc/37/98/34/197379834.db2.gz	TUKDKQMOLSNHFP-GOSISDBHSA-N	1	0	316.470	3.214	50	70		DGIARO
Cc1c2cccc(Cl)c2[nH]c1C[N@H+]1C[C@H]2CC[C@@H](C1)[C@H]2O	ZINC000217345690	432655348	/nfs/dbraw/zinc/65/53/48/432655348.db2.gz	CPAIQSRDVKBRCU-PBKGOJFUSA-N	1	0	304.821	3.332	50	70		DGIARO
Cc1cccc([C@@H]2CCCCCN2C(=O)C2CC[NH2+]CC2)c1	ZINC000160983638	432753213	/nfs/dbraw/zinc/75/32/13/432753213.db2.gz	ATSWBEQDGSNXJE-SFHVURJKSA-N	1	0	300.446	3.438	50	70		DGIARO
CC(C)[C@@H](C[NH2+]C1CCC2(CC1)OCCO2)Nc1ccccc1	ZINC000161253564	275982809	/nfs/dbraw/zinc/98/28/09/275982809.db2.gz	VDXNKRQKENUFGL-GOSISDBHSA-N	1	0	318.461	3.398	50	70		DGIARO
O=C(CCc1ccc(-c2ccccc2)cc1)NCC1CC[NH2+]CC1	ZINC000218345507	201537937	/nfs/dbraw/zinc/53/79/37/201537937.db2.gz	KAZDPYBFZISISR-UHFFFAOYSA-N	1	0	322.452	3.402	50	70		DGIARO
Cc1nnsc1CN(C)Cc1ccc([C@@H](C)[NH+](C)C)cc1	ZINC000218717135	432660814	/nfs/dbraw/zinc/66/08/14/432660814.db2.gz	JBSOYYAZXCHXMA-CYBMUJFWSA-N	1	0	304.463	3.101	50	70		DGIARO