smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CCN(CC)CC3)cc2)c(=O)c1=O	ZINC000033272778	519265694	/nfs/dbraw/zinc/26/56/94/519265694.db2.gz	ZMUCRHZWUOFZJV-UHFFFAOYSA-N	0	3	475.593	1.765	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccco1	ZINC000009041422	524054348	/nfs/dbraw/zinc/05/43/48/524054348.db2.gz	WGYHPEBCSQQCSR-WOOAAIBNSA-N	0	3	461.540	1.903	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccncc1	ZINC000009007812	554861281	/nfs/dbraw/zinc/86/12/81/554861281.db2.gz	CPHIWQIJFGGEPQ-YDJIHCHBSA-N	0	3	472.567	1.705	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccncc1	ZINC000019928293	555543631	/nfs/dbraw/zinc/54/36/31/555543631.db2.gz	LLPKRDKEPXKOJT-FQEVSTJZSA-N	0	3	472.567	1.862	50	30		JDEAHN
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000034016620	563111773	/nfs/dbraw/zinc/11/17/73/563111773.db2.gz	QISLMXIYRQCLIR-FUMNGEBKSA-N	0	3	470.705	1.381	50	30	investigational	JDEAHN
C=CCN1C2=C(C(=O)N(CC(=O)NC3CCN(C)CC3)C2)[C@H](c2ccccc2Cl)NC1=O	ZINC000034791898	569660437	/nfs/dbraw/zinc/66/04/37/569660437.db2.gz	OZLOFYCDJSIOPN-NRFANRHFSA-N	0	3	457.962	1.899	50	30		JDEAHN
C=C(C)N1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCN(C(=C)C)CC3)cc2)CC1	ZINC000100674543	569766592	/nfs/dbraw/zinc/76/65/92/569766592.db2.gz	CROSMNWNJGZOFL-DNQXCXABSA-N	0	3	474.646	1.468	50	30		JDEAHN
COc1ccc(-n2cc(O)c(-c3nc4ccccc4[nH]3)c2N)cc1S(=O)(=O)N1CCOCC1	ZINC000009507743	524401979	/nfs/dbraw/zinc/40/19/79/524401979.db2.gz	KYJYSDLAXOIQRM-UHFFFAOYSA-N	0	3	469.523	1.309	50	30		JDEAHN
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-n1cc(O)c(-c2nc3ccccc3[nH]2)c1N	ZINC000012581697	556079385	/nfs/dbraw/zinc/07/93/85/556079385.db2.gz	WQTBCQRIGHTXKJ-UHFFFAOYSA-N	0	3	453.524	1.609	50	30		JDEAHN
Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	ZINC000102234448	569811224	/nfs/dbraw/zinc/81/12/24/569811224.db2.gz	BOSMBLPHYZDXDY-UHFFFAOYSA-N	0	3	457.487	1.440	50	30		JDEAHN
C=CCn1c2ccccc2n(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(=O)c1=O	ZINC000033268748	519264293	/nfs/dbraw/zinc/26/42/93/519264293.db2.gz	CICNGRROFXTRRV-UHFFFAOYSA-N	0	3	475.593	1.673	50	30		JDEAHN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)c(=O)c1=O	ZINC000033272772	519265370	/nfs/dbraw/zinc/26/53/70/519265370.db2.gz	HEZHMPRIGYPFSM-UHFFFAOYSA-N	0	3	475.593	1.765	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccnc1	ZINC000009271289	524054210	/nfs/dbraw/zinc/05/42/10/524054210.db2.gz	XQBNGSDZULEIAF-NHFXJNLRSA-N	0	3	472.567	1.705	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccnc1	ZINC000009271288	524054335	/nfs/dbraw/zinc/05/43/35/524054335.db2.gz	XQBNGSDZULEIAF-YDJIHCHBSA-N	0	3	472.567	1.705	50	30		JDEAHN
N#Cc1ccc(OC[C@@H](O)CN2CCCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1	ZINC000035288740	569679601	/nfs/dbraw/zinc/67/96/01/569679601.db2.gz	FLALNRLPEWMFFV-GOTSBHOMSA-N	0	3	450.539	1.617	50	30		JDEAHN
C=C(C)N1CCN(C[C@@H](O)COc2ccc(OC[C@@H](O)CN3CCN(C(=C)C)CC3)cc2)CC1	ZINC000100674540	569766611	/nfs/dbraw/zinc/76/66/11/569766611.db2.gz	CROSMNWNJGZOFL-PSWAGMNNSA-N	0	3	474.646	1.468	50	30		JDEAHN
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000102733005	130276658	/nfs/dbraw/zinc/27/66/58/130276658.db2.gz	QSKNUXNCAMCUQO-JBCNATCCSA-N	0	3	487.578	1.929	50	30		JDEAHN
CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1	ZINC000012468829	521754959	/nfs/dbraw/zinc/75/49/59/521754959.db2.gz	BHHXWUXPCDUBHQ-JOCHJYFZSA-N	0	3	499.589	1.847	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccncc1	ZINC000009007813	554861120	/nfs/dbraw/zinc/86/11/20/554861120.db2.gz	CPHIWQIJFGGEPQ-NHFXJNLRSA-N	0	3	472.567	1.705	50	30		JDEAHN
N#Cc1ccc(OC[C@H](O)CN2CCCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1	ZINC000022919093	555972743	/nfs/dbraw/zinc/97/27/43/555972743.db2.gz	FLALNRLPEWMFFV-DHIUTWEWSA-N	0	3	450.539	1.617	50	30		JDEAHN
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1	ZINC000012900035	195177156	/nfs/dbraw/zinc/17/71/56/195177156.db2.gz	UCXHBGPIGLEFQX-JOCHJYFZSA-N	0	3	467.595	1.255	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccnc1	ZINC000019883385	555527582	/nfs/dbraw/zinc/52/75/82/555527582.db2.gz	BTMVONQNKRIBIB-HXUWFJFHSA-N	0	3	472.567	1.862	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccnc1	ZINC000019883383	555527758	/nfs/dbraw/zinc/52/77/58/555527758.db2.gz	BTMVONQNKRIBIB-FQEVSTJZSA-N	0	3	472.567	1.862	50	30		JDEAHN
COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	ZINC000014535293	555824283	/nfs/dbraw/zinc/82/42/83/555824283.db2.gz	XRDYQTSQTYLCCT-UHFFFAOYSA-N	0	3	471.554	1.227	50	30		JDEAHN
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1	ZINC000012900042	195177017	/nfs/dbraw/zinc/17/70/17/195177017.db2.gz	UCXHBGPIGLEFQX-QFIPXVFZSA-N	0	3	467.595	1.255	50	30		JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccco1	ZINC000009041417	524054160	/nfs/dbraw/zinc/05/41/60/524054160.db2.gz	WGYHPEBCSQQCSR-LFVOPCPISA-N	0	3	461.540	1.903	50	30		JDEAHN
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)c(=O)oc2c1C	ZINC000008879806	554775399	/nfs/dbraw/zinc/77/53/99/554775399.db2.gz	GPGCUNPBWKZYNG-UHFFFAOYSA-N	0	3	498.624	1.729	50	30	biogenic	JDEAHN
CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1	ZINC000012468821	521754781	/nfs/dbraw/zinc/75/47/81/521754781.db2.gz	BHHXWUXPCDUBHQ-QFIPXVFZSA-N	0	3	499.589	1.847	50	30		JDEAHN
C=C(C)N1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(C(=C)C)CC3)cc2)CC1	ZINC000100674545	569766619	/nfs/dbraw/zinc/76/66/19/569766619.db2.gz	CROSMNWNJGZOFL-ZEQRLZLVSA-N	0	3	474.646	1.468	50	30		JDEAHN
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	ZINC000102733006	130276673	/nfs/dbraw/zinc/27/66/73/130276673.db2.gz	QSKNUXNCAMCUQO-MRJHHRETSA-N	0	3	487.578	1.929	50	30		JDEAHN
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)c(=O)oc2c1	ZINC000008764395	554664909	/nfs/dbraw/zinc/66/49/09/554664909.db2.gz	PXSHXWZAZALILO-UHFFFAOYSA-N	0	3	484.597	1.421	50	30	biogenic	JDEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccncc1	ZINC000019928296	555543551	/nfs/dbraw/zinc/54/35/51/555543551.db2.gz	LLPKRDKEPXKOJT-HXUWFJFHSA-N	0	3	472.567	1.862	50	30		JDEAHN
N#Cc1ccc(OC[C@H](O)CN2CCCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1	ZINC000022919099	555972837	/nfs/dbraw/zinc/97/28/37/555972837.db2.gz	FLALNRLPEWMFFV-ZRZAMGCNSA-N	0	3	450.539	1.617	50	30		JDEAHN
C=CCN1C2=C(C(=O)N(CC(=O)NC3CCN(C)CC3)C2)[C@@H](c2ccccc2Cl)NC1=O	ZINC000034791899	569660466	/nfs/dbraw/zinc/66/04/66/569660466.db2.gz	OZLOFYCDJSIOPN-OAQYLSRUSA-N	0	3	457.962	1.899	50	30		JDEAHN
N#Cc1ccc(C(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(c3ccccc3)CC2)cc1	ZINC000035422067	569692640	/nfs/dbraw/zinc/69/26/40/569692640.db2.gz	IIWZSMUWNNLEIZ-UHFFFAOYSA-N	0	3	474.609	1.645	50	30		JDEAHN