smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)OC	ZINC000006296579	562946620	/nfs/dbraw/zinc/94/66/20/562946620.db2.gz	NWAADAOARKXBRL-UHFFFAOYSA-N	0	1	425.463	-0.102	50	0		IBAAMN
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nn[nH]n1	ZINC000008637030	556194926	/nfs/dbraw/zinc/19/49/26/556194926.db2.gz	GHDZPPVMJHNNEZ-APIJFGDWSA-N	0	1	430.370	-0.838	50	0		IBAAMN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nn[nH]n1	ZINC000008637031	556194964	/nfs/dbraw/zinc/19/49/64/556194964.db2.gz	GHDZPPVMJHNNEZ-YJNKXOJESA-N	0	1	430.370	-0.838	50	0		IBAAMN
Cc1cccc(OC[C@H](O)Cn2c(NN3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000009015308	569496734	/nfs/dbraw/zinc/49/67/34/569496734.db2.gz	WENTZYMTXQADKZ-OAHLLOKOSA-N	0	1	443.508	-0.254	50	0		IBAAMN
Cc1cccc(OC[C@@H](O)Cn2c(NN3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000009015309	569496721	/nfs/dbraw/zinc/49/67/21/569496721.db2.gz	WENTZYMTXQADKZ-HNNXBMFYSA-N	0	1	443.508	-0.254	50	0		IBAAMN
Cn1c(CN2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc(=O)n(C)c1=O	ZINC000010905815	557086989	/nfs/dbraw/zinc/08/69/89/557086989.db2.gz	XAYHRAGEADZYIM-UHFFFAOYSA-N	0	1	435.506	-0.418	50	0		IBAAMN
Cn1c2[nH]c(=NN)n(C[C@@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O	ZINC000013301775	569312869	/nfs/dbraw/zinc/31/28/69/569312869.db2.gz	HAOUBWHSZMEUMZ-SECBINFHSA-N	0	1	425.243	-0.089	50	0		IBAAMN
Cn1c2[nH]c(=NN)n(C[C@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O	ZINC000013301777	569312858	/nfs/dbraw/zinc/31/28/58/569312858.db2.gz	HAOUBWHSZMEUMZ-VIFPVBQESA-N	0	1	425.243	-0.089	50	0		IBAAMN
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CC1	ZINC000015680597	568806339	/nfs/dbraw/zinc/80/63/39/568806339.db2.gz	HMMSCNOIZNUAAT-UHFFFAOYSA-N	0	1	444.473	-0.092	50	0		IBAAMN
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	ZINC000015971606	556570103	/nfs/dbraw/zinc/57/01/03/556570103.db2.gz	BIYMMXIFOVIEKQ-YZSUMWKZSA-N	0	1	430.436	-0.009	50	0		IBAAMN
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000019861650	556933934	/nfs/dbraw/zinc/93/39/34/556933934.db2.gz	TWJAABKYRVOWDS-ITGHMWBKSA-N	0	1	443.327	-0.252	50	0		IBAAMN
COc1ccccc1N1CCN(C[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	ZINC000019925080	556944549	/nfs/dbraw/zinc/94/45/49/556944549.db2.gz	YEHDTTUOCGKLBC-OAHLLOKOSA-N	0	1	428.493	-0.375	50	0		IBAAMN
COc1ccccc1N1CCN(C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	ZINC000019925082	556944520	/nfs/dbraw/zinc/94/45/20/556944520.db2.gz	YEHDTTUOCGKLBC-HNNXBMFYSA-N	0	1	428.493	-0.375	50	0		IBAAMN
O=c1[nH]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000019926700	557498804	/nfs/dbraw/zinc/49/88/04/557498804.db2.gz	WAHZEOJIQHNDJX-WVSUBDOOSA-N	0	1	442.476	-0.947	50	0		IBAAMN
COC(=O)Cn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000020326400	557008138	/nfs/dbraw/zinc/00/81/38/557008138.db2.gz	MZSXPZMPSRBHMI-UHFFFAOYSA-N	0	1	440.504	-0.076	50	0		IBAAMN
CNS(=O)(=O)c1cn(CC(=O)N2CCN(C3CCCC3)CC2)cc1S(=O)(=O)NC	ZINC000020565472	522314180	/nfs/dbraw/zinc/31/41/80/522314180.db2.gz	UIVAXCVOEZQSMF-UHFFFAOYSA-N	0	1	447.583	-0.609	50	0		IBAAMN
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	ZINC000020567765	526876040	/nfs/dbraw/zinc/87/60/40/526876040.db2.gz	BIYMMXIFOVIEKQ-ONBJRVCNSA-N	0	1	430.436	-0.009	50	0		IBAAMN
COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2c1=O)OC	ZINC000020754050	522534931	/nfs/dbraw/zinc/53/49/31/522534931.db2.gz	CMULGEGSXUISEJ-UHFFFAOYSA-N	0	1	438.506	-0.187	50	0		IBAAMN
CCOC(=O)Cn1c(=O)c2c(nc3n2cc(C)n3CCCN2CCOCC2)n(C)c1=O	ZINC000022535325	520914695	/nfs/dbraw/zinc/91/46/95/520914695.db2.gz	SZNQREIDTQULDC-UHFFFAOYSA-N	0	1	432.481	-0.257	50	0		IBAAMN
COC(=O)Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)c(C)n32)n(C)c1=O	ZINC000022615601	523390345	/nfs/dbraw/zinc/39/03/45/523390345.db2.gz	FKXFYBVKTBQSQY-UHFFFAOYSA-N	0	1	432.481	-0.338	50	0		IBAAMN
COc1ccc([C@H](CNC(=O)C(=O)NCCN2CCOCC2)N2CCN(C)CC2)cc1	ZINC000022795240	525354711	/nfs/dbraw/zinc/35/47/11/525354711.db2.gz	JJYWRTFCPNCKRF-FQEVSTJZSA-N	0	1	433.553	-0.452	50	0		IBAAMN
COc1ccc([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)N2CCN(C)CC2)cc1	ZINC000022795247	525180729	/nfs/dbraw/zinc/18/07/29/525180729.db2.gz	JJYWRTFCPNCKRF-HXUWFJFHSA-N	0	1	433.553	-0.452	50	0		IBAAMN
CN1CCN([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccc3c(c2)OCO3)CC1	ZINC000022851250	523917116	/nfs/dbraw/zinc/91/71/16/523917116.db2.gz	HWLTYRZQDZPAOQ-SFHVURJKSA-N	0	1	447.536	-0.732	50	0		IBAAMN
CN1CCN([C@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccc3c(c2)OCO3)CC1	ZINC000022851252	523920598	/nfs/dbraw/zinc/92/05/98/523920598.db2.gz	HWLTYRZQDZPAOQ-GOSISDBHSA-N	0	1	447.536	-0.732	50	0		IBAAMN
Cn1c2nc(CN3CCN(Cc4ccccc4)CC3)n(CC(N)=O)c2c(=O)n(C)c1=O	ZINC000022923822	557047775	/nfs/dbraw/zinc/04/77/75/557047775.db2.gz	GLEJATPQXMPFQC-UHFFFAOYSA-N	0	1	425.493	-0.763	50	0		IBAAMN
COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)CNCCN1CCOCC1	ZINC000023248264	557133713	/nfs/dbraw/zinc/13/37/13/557133713.db2.gz	HPDICGKDZWYIHH-UHFFFAOYSA-N	0	1	428.511	-0.181	50	0		IBAAMN
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000025662635	568842577	/nfs/dbraw/zinc/84/25/77/568842577.db2.gz	TWJAABKYRVOWDS-QNSTZXKLSA-N	0	1	443.327	-0.252	50	0		IBAAMN
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000025662639	568842589	/nfs/dbraw/zinc/84/25/89/568842589.db2.gz	TWJAABKYRVOWDS-MRTXSQPYSA-N	0	1	443.327	-0.252	50	0		IBAAMN
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000025662644	568842583	/nfs/dbraw/zinc/84/25/83/568842583.db2.gz	TWJAABKYRVOWDS-KSTCHIGDSA-N	0	1	443.327	-0.252	50	0		IBAAMN
CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000032116816	568895957	/nfs/dbraw/zinc/89/59/57/568895957.db2.gz	XMQSOOJRRVEHRO-IKGGRYGDSA-N	0	1	434.541	-0.080	50	0	biogenic	IBAAMN
CCCn1c(=O)c2c(C(=O)NCCN3CCN(C)CC3)cc(=O)n(CCC)c2n(C)c1=O	ZINC000035422409	521616161	/nfs/dbraw/zinc/61/61/61/521616161.db2.gz	CEOXKODAVKVSJB-UHFFFAOYSA-N	0	1	446.552	-0.341	50	0		IBAAMN
CN1CCN(CCNC(=O)Cn2c3cccnc3n(Cc3ccccc3)c(=O)c2=O)CC1	ZINC000035450173	523902153	/nfs/dbraw/zinc/90/21/53/523902153.db2.gz	GOTSMZNYVNBECL-UHFFFAOYSA-N	0	1	436.516	-0.030	50	0		IBAAMN
Cn1c(=O)c(-c2noc(C(=O)NCCN3CCCC3)n2)nn(-c2ccc(F)cc2)c1=O	ZINC000035481720	527022294	/nfs/dbraw/zinc/02/22/94/527022294.db2.gz	ZHECURSWPPALBC-UHFFFAOYSA-N	0	1	429.412	-0.054	50	0		IBAAMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3CC(=O)NC(=O)C3)cc2)n1	ZINC000039472737	556629224	/nfs/dbraw/zinc/62/92/24/556629224.db2.gz	ZTXWWRIDISEKNW-UHFFFAOYSA-N	0	1	432.462	-0.209	50	0		IBAAMN
CC(C)CN1CCO[C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1	ZINC000040058724	569484679	/nfs/dbraw/zinc/48/46/79/569484679.db2.gz	VWIPUKORJWYYCX-QGZVFWFLSA-N	0	1	438.550	-0.106	50	0		IBAAMN
CC(C)CN1CCO[C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1	ZINC000040058727	569484648	/nfs/dbraw/zinc/48/46/48/569484648.db2.gz	VWIPUKORJWYYCX-KRWDZBQOSA-N	0	1	438.550	-0.106	50	0		IBAAMN
CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000061991208	556766854	/nfs/dbraw/zinc/76/68/54/556766854.db2.gz	XMQSOOJRRVEHRO-BRWVUGGUSA-N	0	1	434.541	-0.080	50	0	biogenic	IBAAMN
CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000061996990	556767095	/nfs/dbraw/zinc/76/70/95/556767095.db2.gz	XMQSOOJRRVEHRO-YESZJQIVSA-N	0	1	434.541	-0.080	50	0	biogenic	IBAAMN
O=C(Cn1nnn(-c2ccc(NS(=O)(=O)c3cccnc3)cc2)c1=O)N1CCOCC1	ZINC000077100270	569585369	/nfs/dbraw/zinc/58/53/69/569585369.db2.gz	TVDCWIMTHJEGLZ-UHFFFAOYSA-N	0	1	445.461	-0.516	50	0		IBAAMN
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[C@H](CN3CCOCC3)C2)c1	ZINC000078947051	569320302	/nfs/dbraw/zinc/32/03/02/569320302.db2.gz	LGICACVIGAAAQV-MRXNPFEDSA-N	0	1	438.550	-0.153	50	0		IBAAMN
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[C@@H](CN3CCOCC3)C2)c1	ZINC000078947055	569320378	/nfs/dbraw/zinc/32/03/78/569320378.db2.gz	LGICACVIGAAAQV-INIZCTEOSA-N	0	1	438.550	-0.153	50	0		IBAAMN
O=c1occ(CN2CCOCC2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	ZINC000079486627	569331163	/nfs/dbraw/zinc/33/11/63/569331163.db2.gz	JOHANPDLFYKSRH-MRXNPFEDSA-N	0	1	427.523	-0.518	50	0		IBAAMN
O=c1occ(CN2CCOCC2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	ZINC000079486631	569331156	/nfs/dbraw/zinc/33/11/56/569331156.db2.gz	JOHANPDLFYKSRH-INIZCTEOSA-N	0	1	427.523	-0.518	50	0		IBAAMN
CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NCCN1CCN(C)CC1	ZINC000085648441	568830623	/nfs/dbraw/zinc/83/06/23/568830623.db2.gz	JGFVYHKRHNHVEX-UHFFFAOYSA-N	0	1	437.570	-0.175	50	0		IBAAMN
O=c1[nH]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000096601990	556837587	/nfs/dbraw/zinc/83/75/87/556837587.db2.gz	WAHZEOJIQHNDJX-MCNSXXNHSA-N	0	1	442.476	-0.947	50	0		IBAAMN
O=c1[nH]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000096601992	556837436	/nfs/dbraw/zinc/83/74/36/556837436.db2.gz	WAHZEOJIQHNDJX-FORWCCJISA-N	0	1	442.476	-0.947	50	0		IBAAMN
CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000103257808	556580087	/nfs/dbraw/zinc/58/00/87/556580087.db2.gz	XMQSOOJRRVEHRO-ZACQAIPSSA-N	0	1	434.541	-0.080	50	0		IBAAMN
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000238950290	556583647	/nfs/dbraw/zinc/58/36/47/556583647.db2.gz	XMQSOOJRRVEHRO-BBWFWOEESA-N	0	1	434.541	-0.080	50	0		IBAAMN
Cn1cnnc1S(=O)(=O)C1CN(C(=O)CCNS(=O)(=O)c2c(F)cccc2F)C1	ZINC000245015141	569496951	/nfs/dbraw/zinc/49/69/51/569496951.db2.gz	LNTXMYIRUBEVKK-UHFFFAOYSA-N	0	1	449.461	-0.554	50	0		IBAAMN
CN(C)S(=O)(=O)c1ccc(N2CCN(C[C@@H]3CCOC3)CC2)c(S(N)(=O)=O)c1	ZINC000252480265	569186343	/nfs/dbraw/zinc/18/63/43/569186343.db2.gz	BZEFPJMADFKWEJ-AWEZNQCLSA-N	0	1	432.568	-0.257	50	0		IBAAMN
CN(C)S(=O)(=O)c1ccc(N2CCN(C[C@H]3CCOC3)CC2)c(S(N)(=O)=O)c1	ZINC000252480266	569186283	/nfs/dbraw/zinc/18/62/83/569186283.db2.gz	BZEFPJMADFKWEJ-CQSZACIVSA-N	0	1	432.568	-0.257	50	0		IBAAMN
O=c1[nH]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000253531959	569283949	/nfs/dbraw/zinc/28/39/49/569283949.db2.gz	WAHZEOJIQHNDJX-REGYPHIPSA-N	0	1	442.476	-0.534	50	0		IBAAMN
O=c1[nH]cnc2c1nc(N1CCN(Cc3ccccc3)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000253531960	569283906	/nfs/dbraw/zinc/28/39/06/569283906.db2.gz	WAHZEOJIQHNDJX-VERUCKTNSA-N	0	1	442.476	-0.534	50	0		IBAAMN