smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])C1	ZINC000035397280	521305181	/nfs/dbraw/zinc/30/51/81/521305181.db2.gz	OZRBNBBLCQXKQC-AWEZNQCLSA-N	-2	1	433.486	2.360	50	0		IEAAML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000000898170	555580555	/nfs/dbraw/zinc/58/05/55/555580555.db2.gz	KNIODZHHZPOPLM-UHFFFAOYSA-N	-2	1	433.305	2.075	50	0		IEAAML
Cc1cc(S(=O)(=O)N(C)C)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1C	ZINC000013032523	556442857	/nfs/dbraw/zinc/44/28/57/556442857.db2.gz	DXIBLSXHFHBORK-UHFFFAOYSA-N	-2	1	426.516	2.361	50	0		IEAAML
Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC(C)C)cc2)c1C	ZINC000013079235	569309383	/nfs/dbraw/zinc/30/93/83/569309383.db2.gz	OFJQYYLRPHJERE-UHFFFAOYSA-N	-2	1	426.516	2.489	50	0		IEAAML
COc1nccnc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000095460445	569369621	/nfs/dbraw/zinc/36/96/21/569369621.db2.gz	NQYGOIDYDUDNNX-UHFFFAOYSA-N	-2	1	438.462	2.226	50	0		IEAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1	ZINC000032961835	556579257	/nfs/dbraw/zinc/57/92/57/556579257.db2.gz	LYZKFNPLODMPNM-UHFFFAOYSA-N	-2	1	433.486	2.464	50	0		IEAAML
NS(=O)(=O)c1cc(Cl)c(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)c(Cl)c1	ZINC000008934313	562966256	/nfs/dbraw/zinc/96/62/56/562966256.db2.gz	WHJMQPIUARAARR-UHFFFAOYSA-N	-2	1	428.253	2.440	50	0		IEAAML
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)[O-])cc1OC	ZINC000009611545	562974101	/nfs/dbraw/zinc/97/41/01/562974101.db2.gz	KPPCSPKXELFZMK-UHFFFAOYSA-N	-2	1	434.470	2.259	50	0		IEAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2ccc(F)cc21	ZINC000036353681	569084080	/nfs/dbraw/zinc/08/40/80/569084080.db2.gz	SLYBPTRMKSFDHF-NRFANRHFSA-N	-2	1	426.448	2.204	50	0		IEAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccncc3)CC1)cn2CC(=O)[O-]	ZINC000036354222	569084238	/nfs/dbraw/zinc/08/42/38/569084238.db2.gz	HYBOBAWSGCSYKH-JOCHJYFZSA-N	-2	1	438.484	2.073	50	0		IEAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3cccnc3)CC1)cn2CC(=O)[O-]	ZINC000036357909	569084833	/nfs/dbraw/zinc/08/48/33/569084833.db2.gz	HCBWUYKZLVFRCR-QFIPXVFZSA-N	-2	1	438.484	2.073	50	0		IEAAML
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]	ZINC000002130445	569184908	/nfs/dbraw/zinc/18/49/08/569184908.db2.gz	GRTGILMUNLVPMB-LJQANCHMSA-N	-2	1	436.420	2.349	50	0	biogenic	IEAAML
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-]	ZINC000009611546	569552739	/nfs/dbraw/zinc/55/27/39/569552739.db2.gz	ICLWXCBUZJOSPT-UHFFFAOYSA-N	-3	1	432.454	2.248	50	0		IEAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])C1	ZINC000035397279	521122617	/nfs/dbraw/zinc/12/26/17/521122617.db2.gz	OZRBNBBLCQXKQC-CQSZACIVSA-N	-2	1	433.486	2.360	50	0		IEAAML
Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1S(=O)(=O)N(C)C	ZINC000012548678	525298309	/nfs/dbraw/zinc/29/83/09/525298309.db2.gz	SIELPDLWMQHMBV-UHFFFAOYSA-N	-2	1	432.907	2.398	50	0		IEAAML
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC3CC3)cc2)cc1C(=O)[O-]	ZINC000069529931	521210749	/nfs/dbraw/zinc/21/07/49/521210749.db2.gz	REIWTAFFIGGEMP-UHFFFAOYSA-N	-2	1	440.499	2.025	50	0		IEAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000001795886	555716649	/nfs/dbraw/zinc/71/66/49/555716649.db2.gz	BXPIYRFTYQQXHO-UHFFFAOYSA-N	-2	1	447.498	2.037	50	0		IEAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccccn3)CC1)cn2CC(=O)[O-]	ZINC000036358793	569085308	/nfs/dbraw/zinc/08/53/08/569085308.db2.gz	PEGUREJYQVOTKD-QFIPXVFZSA-N	-2	1	438.484	2.073	50	0		IEAAML
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036366987	569086996	/nfs/dbraw/zinc/08/69/96/569086996.db2.gz	UUWWKEAFBPPMHJ-NRFANRHFSA-N	-2	1	444.463	2.413	50	0		IEAAML
CCOc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NC3CC3)c2)cc1C(=O)[O-]	ZINC000069514188	521210191	/nfs/dbraw/zinc/21/01/91/521210191.db2.gz	DKWWYGLPEGENEF-UHFFFAOYSA-N	-2	1	440.499	2.025	50	0		IEAAML
Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1cccc(N2C(=O)N(C3CC3)C(=O)C2O)c1	ZINC000089540462	568936633	/nfs/dbraw/zinc/93/66/33/568936633.db2.gz	MBXGFDHCAZCUQR-UHFFFAOYSA-N	-2	1	445.453	2.193	50	0		IEAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2ccc(F)cc21	ZINC000036353682	569084092	/nfs/dbraw/zinc/08/40/92/569084092.db2.gz	SLYBPTRMKSFDHF-OAQYLSRUSA-N	-2	1	426.448	2.204	50	0		IEAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3cccnc3)CC2)c2ccc(F)cc21	ZINC000036358880	569085400	/nfs/dbraw/zinc/08/54/00/569085400.db2.gz	PFSBMPAQRGEIOX-OAQYLSRUSA-N	-2	1	426.448	2.204	50	0		IEAAML
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]	ZINC000008788954	569475857	/nfs/dbraw/zinc/47/58/57/569475857.db2.gz	GRTGILMUNLVPMB-IBGZPJMESA-N	-2	1	436.420	2.349	50	0	biogenic	IEAAML
COCCOc1cc([N-]S(=O)(=O)c2ccc(C(=O)OC)cc2)c(C(=O)[O-])cc1OC	ZINC000010512153	569582649	/nfs/dbraw/zinc/58/26/49/569582649.db2.gz	WNEULDLPDIQHPS-UHFFFAOYSA-N	-2	1	439.442	2.006	50	0		IEAAML
O=C1[N-]C(=S)SC1=CNCCCCCCCCNC=C1SC(=S)[N-]C1=O	ZINC000039929740	569588099	/nfs/dbraw/zinc/58/80/99/569588099.db2.gz	INVFAJQOUUBKOL-HWAYABPNSA-N	-2	1	430.646	2.485	50	0		IEAAML
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036354824	569084209	/nfs/dbraw/zinc/08/42/09/569084209.db2.gz	KXORMWRXCSECCD-OAQYLSRUSA-N	-2	1	426.473	2.274	50	0		IEAAML
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cc1	ZINC000095445368	569367082	/nfs/dbraw/zinc/36/70/82/569367082.db2.gz	PXCRVJSLWCSUIB-UHFFFAOYSA-N	-2	1	438.512	2.342	50	0		IEAAML
O=S(=O)([N-]c1nncs1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1	ZINC000095445373	569367147	/nfs/dbraw/zinc/36/71/47/569367147.db2.gz	VVHPSAZYHJFQAR-UHFFFAOYSA-N	-2	1	432.455	2.418	50	0		IEAAML
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1S(=O)(=O)N(C)C	ZINC000013196235	556498678	/nfs/dbraw/zinc/49/86/78/556498678.db2.gz	CVZWOFYAKWTTMX-UHFFFAOYSA-N	-2	1	448.906	2.098	50	0		IEAAML
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036354823	569084205	/nfs/dbraw/zinc/08/42/05/569084205.db2.gz	KXORMWRXCSECCD-NRFANRHFSA-N	-2	1	426.473	2.274	50	0		IEAAML
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036366989	569086964	/nfs/dbraw/zinc/08/69/64/569086964.db2.gz	UUWWKEAFBPPMHJ-OAQYLSRUSA-N	-2	1	444.463	2.413	50	0		IEAAML
Nc1c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)cc1C(=O)[O-]	ZINC000328590033	569316786	/nfs/dbraw/zinc/31/67/86/569316786.db2.gz	XIGVRJKWAKUJGA-UHFFFAOYSA-N	-2	1	429.248	2.302	50	0		IEAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccncc3)CC1)cn2CC(=O)[O-]	ZINC000036354220	569084119	/nfs/dbraw/zinc/08/41/19/569084119.db2.gz	HYBOBAWSGCSYKH-QFIPXVFZSA-N	-2	1	438.484	2.073	50	0		IEAAML
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(-c4nccs4)cc3)cc21	ZINC000040071337	569485729	/nfs/dbraw/zinc/48/57/29/569485729.db2.gz	AJCGBQIANLUGMI-UHFFFAOYSA-N	-2	1	445.478	2.421	50	0		IEAAML
COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCOCC3)c(C(=O)[O-])c2)cc1Cl	ZINC000035397699	525089314	/nfs/dbraw/zinc/08/93/14/525089314.db2.gz	XCLRALOWTTXAQW-UHFFFAOYSA-N	-2	1	427.866	2.079	50	0		IEAAML
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)nn1	ZINC000000783178	555555572	/nfs/dbraw/zinc/55/55/72/555555572.db2.gz	XINSNQGHOFQXCB-UHFFFAOYSA-N	-2	1	434.499	2.395	50	0		IEAAML
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000013278360	556501385	/nfs/dbraw/zinc/50/13/85/556501385.db2.gz	KBUCSBLPAOYUON-UHFFFAOYSA-N	-3	1	433.467	2.381	50	0		IEAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3cccnc3)CC1)cn2CC(=O)[O-]	ZINC000036357910	569084871	/nfs/dbraw/zinc/08/48/71/569084871.db2.gz	HCBWUYKZLVFRCR-JOCHJYFZSA-N	-2	1	438.484	2.073	50	0		IEAAML
CCn1cc(S(=O)(=O)Nc2cc(Br)cc(C(=O)[O-])c2N)cc1C(=O)[O-]	ZINC000253404956	569265143	/nfs/dbraw/zinc/26/51/43/569265143.db2.gz	GGEYEPJTWOYYEC-UHFFFAOYSA-N	-2	1	432.252	2.050	50	0		IEAAML
CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)CC1	ZINC000058009369	569444728	/nfs/dbraw/zinc/44/47/28/569444728.db2.gz	HDIHKPSZTNNJLW-UHFFFAOYSA-N	-2	1	449.529	2.345	50	0		IEAAML
Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2C)c1C	ZINC000012507866	524190732	/nfs/dbraw/zinc/19/07/32/524190732.db2.gz	LQWFRHQHXYNTEA-UHFFFAOYSA-N	-2	1	426.516	2.361	50	0		IEAAML
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1S(=O)(=O)N(C)C	ZINC000013078572	556455937	/nfs/dbraw/zinc/45/59/37/556455937.db2.gz	YRFUUTTWYJUEOH-UHFFFAOYSA-N	-2	1	426.516	2.361	50	0		IEAAML
COCCOc1cc([N-]S(=O)(=O)c2cccc(C(=O)OC)c2)c(C(=O)[O-])cc1OC	ZINC000024262663	557142329	/nfs/dbraw/zinc/14/23/29/557142329.db2.gz	IFLBKLNUVUOCJH-UHFFFAOYSA-N	-2	1	439.442	2.006	50	0		IEAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccccn3)CC1)cn2CC(=O)[O-]	ZINC000036358794	569085296	/nfs/dbraw/zinc/08/52/96/569085296.db2.gz	PEGUREJYQVOTKD-JOCHJYFZSA-N	-2	1	438.484	2.073	50	0		IEAAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NCc3ccco3)c2)c1	ZINC000035306741	526394464	/nfs/dbraw/zinc/39/44/64/526394464.db2.gz	HZGBYXCHMCMYPS-UHFFFAOYSA-N	-2	1	436.467	2.257	50	0		IEAAML
O=C([O-])CN1C[C@@H](c2cccs2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C1=O	ZINC000004099102	555962206	/nfs/dbraw/zinc/96/22/06/555962206.db2.gz	KZVWEOXAPZXAFB-BQFCYCMXSA-N	-2	1	448.566	2.493	50	0	in-man	IEAAML
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000170591077	569140889	/nfs/dbraw/zinc/14/08/89/569140889.db2.gz	LUVREXOXNYIHEP-UHFFFAOYSA-N	-2	1	428.488	2.346	50	0		IEAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000035397401	520587335	/nfs/dbraw/zinc/58/73/35/520587335.db2.gz	WHWSKOZVTMFMFK-UHFFFAOYSA-N	-2	1	433.486	2.360	50	0		IEAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3cccnc3)CC2)c2ccc(F)cc21	ZINC000036358879	569085375	/nfs/dbraw/zinc/08/53/75/569085375.db2.gz	PFSBMPAQRGEIOX-NRFANRHFSA-N	-2	1	426.448	2.204	50	0		IEAAML
Cn1cc(S(=O)(=O)[N-]c2ccc(N3CCc4ccccc43)cc2C(=O)[O-])cc1C(N)=O	ZINC000095448437	569367650	/nfs/dbraw/zinc/36/76/50/569367650.db2.gz	UUPKNOWBIMBQML-UHFFFAOYSA-N	-2	1	440.481	2.317	50	0		IEAAML
CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1C(F)F	ZINC000095462979	569370323	/nfs/dbraw/zinc/37/03/23/569370323.db2.gz	OBINESPCQHTCAM-UHFFFAOYSA-N	-2	1	435.426	2.292	50	0		IEAAML
Cc1cc(S(=O)(=O)N(C)C)cc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1C	ZINC000013032521	556443003	/nfs/dbraw/zinc/44/30/03/556443003.db2.gz	LBEHAWZKMWQWAU-UHFFFAOYSA-N	-2	1	440.543	2.372	50	0		IEAAML
Cc1c(C(=O)[O-])sc2[n-]c(=S)n(NC(=O)COc3ccc4c(c3)OCO4)c(=O)c12	ZINC000017099482	556664708	/nfs/dbraw/zinc/66/47/08/556664708.db2.gz	XNDPSFXACSTWQH-UHFFFAOYSA-N	-2	1	435.439	2.005	50	0		IEAAML
CCCNc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C	ZINC000013250098	569151284	/nfs/dbraw/zinc/15/12/84/569151284.db2.gz	JEKIRGSIHAPLFK-UHFFFAOYSA-N	-2	1	441.531	2.272	50	0		IEAAML
Cn1c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])c(C(F)(F)F)c3)cc2n(C)c1=O	ZINC000095428146	569366177	/nfs/dbraw/zinc/36/61/77/569366177.db2.gz	HAYSIZUPNDNKQH-UHFFFAOYSA-N	-2	1	429.376	2.395	50	0		IEAAML
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1	ZINC000002478879	569404631	/nfs/dbraw/zinc/40/46/31/569404631.db2.gz	GSBKBYPJQWAJLF-UHFFFAOYSA-N	-2	1	437.528	2.066	50	0		IEAAML