smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408637683	557423567	/nfs/dbraw/zinc/42/35/67/557423567.db2.gz	MWUDMXUJLLZSRK-HOCLYGCPSA-N	0	2	439.424	2.211	40	5		IEBBLN
Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408637681	557423574	/nfs/dbraw/zinc/42/35/74/557423574.db2.gz	MWUDMXUJLLZSRK-GDBMZVCRSA-N	0	2	439.424	2.211	40	5		IEBBLN
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000044846670	557539606	/nfs/dbraw/zinc/53/96/06/557539606.db2.gz	LGKBUCGXFYKBJZ-UHFFFAOYSA-N	0	2	443.503	2.232	40	5		IEBBLN
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000019645798	569324864	/nfs/dbraw/zinc/32/48/64/569324864.db2.gz	BJOQIRYSSWCAEP-UHFFFAOYSA-N	0	2	447.429	2.172	40	5		IEBBLN
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O	ZINC000409245518	556635843	/nfs/dbraw/zinc/63/58/43/556635843.db2.gz	VCOFGNHCVMVLQW-NTUHNPAUSA-N	0	2	446.803	2.494	40	5		IEBBLN
Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)n1	ZINC000013948204	556976280	/nfs/dbraw/zinc/97/62/80/556976280.db2.gz	BYMKDDCQNSVLES-UHFFFAOYSA-N	0	2	449.470	2.295	40	5		IEBBLN
COC(=O)COc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000409319736	557059032	/nfs/dbraw/zinc/05/90/32/557059032.db2.gz	LBSWQUABHDRXQR-RQOWECAXSA-N	0	2	426.179	2.281	40	5		IEBBLN
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000014270323	557332652	/nfs/dbraw/zinc/33/26/52/557332652.db2.gz	ZCGHXKDUVQCOAA-UHFFFAOYSA-N	0	2	447.429	2.172	40	5		IEBBLN
Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1C	ZINC000408636791	557423281	/nfs/dbraw/zinc/42/32/81/557423281.db2.gz	CIPAJFVQZQAZNQ-INIZCTEOSA-N	0	2	439.424	2.131	40	5		IEBBLN
Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1C	ZINC000408636792	557423401	/nfs/dbraw/zinc/42/34/01/557423401.db2.gz	CIPAJFVQZQAZNQ-MRXNPFEDSA-N	0	2	439.424	2.131	40	5		IEBBLN
CC[C@H](OC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639803	557424260	/nfs/dbraw/zinc/42/42/60/557424260.db2.gz	ZTGKDGDLTQWQFI-YJBOKZPZSA-N	0	2	439.424	2.293	40	5		IEBBLN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-]	ZINC000020110605	569334376	/nfs/dbraw/zinc/33/43/76/569334376.db2.gz	AVMUACAUXUDJEP-UHFFFAOYSA-N	0	2	449.470	2.295	40	5		IEBBLN
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000020492220	525053277	/nfs/dbraw/zinc/05/32/77/525053277.db2.gz	KTVZTWBWDASULJ-UHFFFAOYSA-N	0	2	429.476	2.091	40	5		IEBBLN
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000216447266	569430143	/nfs/dbraw/zinc/43/01/43/569430143.db2.gz	IEORDZRXCWYWTD-UHFFFAOYSA-N	0	2	441.487	2.189	40	5		IEBBLN
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000020488137	525053032	/nfs/dbraw/zinc/05/30/32/525053032.db2.gz	PBTOQVJGIGBHGI-UHFFFAOYSA-N	0	2	443.503	2.399	40	5		IEBBLN
COCc1nnc(-n2ccc3nc4ccn(Cc5cccc(F)c5)c(=O)c4cc3c2=O)[nH]1	ZINC000040399011	556641230	/nfs/dbraw/zinc/64/12/30/556641230.db2.gz	PENJINPYXGXLMM-UHFFFAOYSA-N	0	2	432.415	2.153	40	5		IEBBLN
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Cl)cc1	ZINC000408638005	557423595	/nfs/dbraw/zinc/42/35/95/557423595.db2.gz	PLSRABCYIAQWDK-ZDUSSCGKSA-N	0	2	445.815	2.168	40	5		IEBBLN
Cn1c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCCC3)cc2n(C)c1=O	ZINC000408527879	555718711	/nfs/dbraw/zinc/71/87/11/555718711.db2.gz	GQPRHUXFQFVOTA-UHFFFAOYSA-N	0	2	431.474	2.186	40	5		IEBBLN
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Cl)cc1	ZINC000408638004	557423681	/nfs/dbraw/zinc/42/36/81/557423681.db2.gz	PLSRABCYIAQWDK-CYBMUJFWSA-N	0	2	445.815	2.168	40	5		IEBBLN
COCc1nnc(-n2ccc3nc4ccn(Cc5ccc(OC)cc5)c(=O)c4cc3c2=O)[nH]1	ZINC000040399005	556641183	/nfs/dbraw/zinc/64/11/83/556641183.db2.gz	SYQSECBLIBTDSQ-UHFFFAOYSA-N	0	2	444.451	2.022	40	5		IEBBLN
Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408637682	557423601	/nfs/dbraw/zinc/42/36/01/557423601.db2.gz	MWUDMXUJLLZSRK-GOEBONIOSA-N	0	2	439.424	2.211	40	5		IEBBLN
CC[C@@H](OC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639800	557424190	/nfs/dbraw/zinc/42/41/90/557424190.db2.gz	ZTGKDGDLTQWQFI-CRAIPNDOSA-N	0	2	439.424	2.293	40	5		IEBBLN
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000022509407	525053010	/nfs/dbraw/zinc/05/30/10/525053010.db2.gz	WINDWJZFZFDYDX-UHFFFAOYSA-N	0	2	429.476	2.091	40	5		IEBBLN
Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408637684	557423622	/nfs/dbraw/zinc/42/36/22/557423622.db2.gz	MWUDMXUJLLZSRK-ZBFHGGJFSA-N	0	2	439.424	2.211	40	5		IEBBLN
COCc1nnc(-n2ccc3nc4ccn(CCc5ccccc5)c(=O)c4cc3c2=O)[nH]1	ZINC000040399012	556641151	/nfs/dbraw/zinc/64/11/51/556641151.db2.gz	GNYJZFSGTSVQNX-UHFFFAOYSA-N	0	2	428.452	2.208	40	5		IEBBLN
COCc1nnc(-n2ccc3nc4ccn(Cc5ccccc5F)c(=O)c4cc3c2=O)[nH]1	ZINC000040399010	556641189	/nfs/dbraw/zinc/64/11/89/556641189.db2.gz	IHYLSIOUMOVEMX-UHFFFAOYSA-N	0	2	432.415	2.153	40	5		IEBBLN
CCN(CC)c1cc2c(cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])n(C)c(=O)n2C	ZINC000408535655	557415532	/nfs/dbraw/zinc/41/55/32/557415532.db2.gz	ZIXPAXFTFOTUNF-UHFFFAOYSA-N	0	2	433.490	2.432	40	5		IEBBLN
Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1	ZINC000013948203	556975843	/nfs/dbraw/zinc/97/58/43/556975843.db2.gz	ZLWYWSQUKTYSOX-UHFFFAOYSA-N	0	2	449.470	2.295	40	5		IEBBLN
CC[C@H](OC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639802	557424276	/nfs/dbraw/zinc/42/42/76/557424276.db2.gz	ZTGKDGDLTQWQFI-QAPCUYQASA-N	0	2	439.424	2.293	40	5		IEBBLN
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000020460503	525052787	/nfs/dbraw/zinc/05/27/87/525052787.db2.gz	CYYSEXZWMSSRBH-UHFFFAOYSA-N	0	2	443.503	2.399	40	5		IEBBLN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)N1CCCC1	ZINC000409343212	557070590	/nfs/dbraw/zinc/07/05/90/557070590.db2.gz	DDKDWKFQZSDZEA-FNORWQNLSA-N	0	2	430.417	2.366	40	5		IEBBLN
CC[C@@H](OC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639801	557424144	/nfs/dbraw/zinc/42/41/44/557424144.db2.gz	ZTGKDGDLTQWQFI-MAUKXSAKSA-N	0	2	439.424	2.293	40	5		IEBBLN
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000044846210	557539641	/nfs/dbraw/zinc/53/96/41/557539641.db2.gz	BAJICCOYNSUYNN-UHFFFAOYSA-N	0	2	441.487	2.189	40	5		IEBBLN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000044904864	557540682	/nfs/dbraw/zinc/54/06/82/557540682.db2.gz	LNSQHDQEKBQRHQ-UHFFFAOYSA-N	0	2	449.470	2.295	40	5		IEBBLN