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@@H]2N[C@H](c3ccc(C)cc3)[C@@H](C)C(=NO)[C@@H]2C)cc1	ZINC000004185809	181083389	/nfs/dbraw/zinc/08/33/89/181083389.db2.gz	WRAFTAVDGKMKAB-SNHGZMDHSA-N	0	3	322.452	4.791	50	30		DJEAHN
CCN(Cc1cccc2cccnc21)[C@@H](C)c1ccc(C#N)cc1	ZINC000042741872	183304391	/nfs/dbraw/zinc/30/43/91/183304391.db2.gz	HEBYVJJHDXLFFY-INIZCTEOSA-N	0	3	315.420	4.690	50	30		DJEAHN
CCN1C=C(c2ccc3ccccc3n2)C(C#N)c2ccccc21	ZINC000000406369	563251656	/nfs/dbraw/zinc/25/16/56/563251656.db2.gz	YHJMLNDBAHERDL-KRWDZBQOSA-N	0	3	311.388	4.723	50	30		DJEAHN
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CC	ZINC000013633514	563467321	/nfs/dbraw/zinc/46/73/21/563467321.db2.gz	CSTHTSWEEQLRRV-LRSLUSHPSA-N	0	3	321.464	4.796	50	30		DJEAHN
CCC[C@@H]1/C(=N\O)[C@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000226876952	563770257	/nfs/dbraw/zinc/77/02/57/563770257.db2.gz	IHJZCTUBTNCCLJ-DZSQXTKOSA-N	0	3	322.452	4.955	50	30		DJEAHN
N#Cc1cccc(CN[C@@H](Cc2ccccc2)c2ccccc2)c1	ZINC000053098411	563821306	/nfs/dbraw/zinc/82/13/06/563821306.db2.gz	JPZRUBTWLMYHOE-QFIPXVFZSA-N	0	3	312.416	4.632	50	30		DJEAHN
CCN(CC)CC#CCC1(C)c2ccccc2-c2ccccc21	ZINC000001902838	563841782	/nfs/dbraw/zinc/84/17/82/563841782.db2.gz	IQAPMTHUQVWBKL-UHFFFAOYSA-N	0	3	303.449	4.708	50	30		DJEAHN
CCN(Cc1cccc2cccnc21)[C@H](C)c1ccc(C#N)cc1	ZINC000042741875	183304415	/nfs/dbraw/zinc/30/44/15/183304415.db2.gz	HEBYVJJHDXLFFY-MRXNPFEDSA-N	0	3	315.420	4.690	50	30		DJEAHN
C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(N)cc1	ZINC000013142357	563379545	/nfs/dbraw/zinc/37/95/45/563379545.db2.gz	ZRESMWATKVYNQA-CJLVFECKSA-N	0	3	301.393	4.831	50	30		DJEAHN
O=C1c2ccccc2[C@H](NC2CCCCC2)/C1=C\c1ccccc1	ZINC000031947447	563441379	/nfs/dbraw/zinc/44/13/79/563441379.db2.gz	XJDKPLZUXCIMIS-MEPUESOJSA-N	0	3	317.432	4.930	50	30	in-vitro	DJEAHN
CC[C@H]1C(=NO)[C@@H](CC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000036386799	563455363	/nfs/dbraw/zinc/45/53/63/563455363.db2.gz	CKEIFXSNZGOKPW-FGYAAKKASA-N	0	3	322.452	4.955	50	30		DJEAHN
CC(C)[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000105392490	563565322	/nfs/dbraw/zinc/56/53/22/563565322.db2.gz	XLYIKINYBVURBX-NPUPTDKCSA-N	0	3	308.425	4.565	50	30		DJEAHN
N#Cc1cccc(CN(C2CC2)[C@H]2CCCc3ccccc32)c1	ZINC000095373515	563931213	/nfs/dbraw/zinc/93/12/13/563931213.db2.gz	VSOQCOJKVKGNSJ-NRFANRHFSA-N	0	3	302.421	4.600	50	30		DJEAHN
CC(C)[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000004936369	181174952	/nfs/dbraw/zinc/17/49/52/181174952.db2.gz	XLYIKINYBVURBX-OODXXXIZSA-N	0	3	308.425	4.565	50	30		DJEAHN
CC[C@H]1C(=NO)[C@@H](CC)[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000013371149	563381276	/nfs/dbraw/zinc/38/12/76/563381276.db2.gz	CKEIFXSNZGOKPW-YRPNKDGESA-N	0	3	322.452	4.955	50	30		DJEAHN
CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000036047585	563454500	/nfs/dbraw/zinc/45/45/00/563454500.db2.gz	XLYIKINYBVURBX-PFLPBWEKSA-N	0	3	308.425	4.565	50	30		DJEAHN
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CC	ZINC000013633511	563467482	/nfs/dbraw/zinc/46/74/82/563467482.db2.gz	CSTHTSWEEQLRRV-CZYKHXBRSA-N	0	3	321.464	4.796	50	30		DJEAHN
CCCCCCCCC[C@@H](C)N(CC)C(=O)CN(CC)CC	ZINC000101014512	563555671	/nfs/dbraw/zinc/55/56/71/563555671.db2.gz	ZVBMJJRMMWZYQU-GOSISDBHSA-N	0	3	312.542	4.706	50	30		DJEAHN
C(#CCN1CCCCC1)CC(c1ccccc1)c1ccccc1	ZINC000001821424	563882153	/nfs/dbraw/zinc/88/21/53/563882153.db2.gz	GRHWJCIDSYLNPJ-UHFFFAOYSA-N	0	3	303.449	4.698	50	30		DJEAHN
CCN(CC)CC#CC[C@H](c1ccccc1)c1ccc(C)cc1	ZINC000096194469	563935982	/nfs/dbraw/zinc/93/59/82/563935982.db2.gz	GSQRBBYUUXPBBU-JOCHJYFZSA-N	0	3	305.465	4.862	50	30		DJEAHN
C=C(C)[C@H]1CC=C(CN2CCN(c3cc(C)ccc3C)CC2)CC1	ZINC000004980554	181183925	/nfs/dbraw/zinc/18/39/25/181183925.db2.gz	RVJIICXZNLNWOP-NRFANRHFSA-N	0	3	324.512	4.728	50	30		DJEAHN
CCN1CCC(N=Nc2c(Cl)cc(Cl)cc2Cl)CC1	ZINC000005417597	181241434	/nfs/dbraw/zinc/24/14/34/181241434.db2.gz	GVTYCUAIHXMTKU-UHFFFAOYSA-N	0	3	320.651	4.530	50	30		DJEAHN
CCN(CC)CC#CC[C@H](c1ccccc1)c1ccccc1C	ZINC000006432575	181340623	/nfs/dbraw/zinc/34/06/23/181340623.db2.gz	OIZMOPVZTUGFFV-JOCHJYFZSA-N	0	3	305.465	4.862	50	30		DJEAHN
C=CCN(CC=C)CCOc1ccc(Cl)c2ccccc12	ZINC000020272263	518768868	/nfs/dbraw/zinc/76/88/68/518768868.db2.gz	IRMFEAHKOSTALE-UHFFFAOYSA-N	0	3	301.817	4.546	50	30		DJEAHN
O=C1c2ccccc2[C@H](NC2CCCCC2)/C1=C/c1ccccc1	ZINC000031947445	563441495	/nfs/dbraw/zinc/44/14/95/563441495.db2.gz	XJDKPLZUXCIMIS-LDVBQKTRSA-N	0	3	317.432	4.930	50	30	in-vitro	DJEAHN
Cc1ccc([C@@H]2N[C@H](c3ccc(C)cc3)[C@@H](C)C(=NO)[C@H]2C)cc1	ZINC000103229206	563666336	/nfs/dbraw/zinc/66/63/36/563666336.db2.gz	WRAFTAVDGKMKAB-LPTDTENNSA-N	0	3	322.452	4.791	50	30		DJEAHN
CCC[C@@H]1/C(=N\O)[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000229898612	563773283	/nfs/dbraw/zinc/77/32/83/563773283.db2.gz	IHJZCTUBTNCCLJ-HXBHQWNLSA-N	0	3	322.452	4.955	50	30		DJEAHN
CCCCN(C=Nc1nc2cc(Cl)ccc2[nH]1)CCCC	ZINC000252626090	563919281	/nfs/dbraw/zinc/91/92/81/563919281.db2.gz	QWAADZQWUFDKGU-UHFFFAOYSA-N	0	3	306.841	4.778	50	30		DJEAHN
CCN(CC)CC#CCC(C)(c1ccccc1)c1ccccc1	ZINC000002270285	563921000	/nfs/dbraw/zinc/92/10/00/563921000.db2.gz	SMEHUBTZJNZVHX-UHFFFAOYSA-N	0	3	305.465	4.728	50	30		DJEAHN
CCC[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000004375756	181104362	/nfs/dbraw/zinc/10/43/62/181104362.db2.gz	UWBQKEUMMHOFLM-IHQWEUMBSA-N	0	3	308.425	4.709	50	30		DJEAHN
CCN(CC)CC#CC[C@@H](c1ccccc1)c1ccc(C)cc1	ZINC000096194468	193571897	/nfs/dbraw/zinc/57/18/97/193571897.db2.gz	GSQRBBYUUXPBBU-QFIPXVFZSA-N	0	3	305.465	4.862	50	30		DJEAHN
C#CCN(C)CC/C=C1\c2ccccc2CSc2ccccc21	ZINC000019802454	182152014	/nfs/dbraw/zinc/15/20/14/182152014.db2.gz	WWRPLVWTWTUOKJ-XDHOZWIPSA-N	0	3	319.473	4.679	50	30		DJEAHN
C(#CCN1CCCCC1)C=C(c1ccccc1)c1ccccc1	ZINC000020792659	182247436	/nfs/dbraw/zinc/24/74/36/182247436.db2.gz	UWIQUOBJCCWXOD-UHFFFAOYSA-N	0	3	301.433	4.608	50	30		DJEAHN
C=CCOc1ccccc1CN1CCC(Cc2ccccc2)CC1	ZINC000002464008	257262382	/nfs/dbraw/zinc/26/23/82/257262382.db2.gz	UOUCABRMBCXRKU-UHFFFAOYSA-N	0	3	321.464	4.706	50	30		DJEAHN
C=CCN1C=C(c2ccc3ccccc3n2)C(C#N)c2ccccc21	ZINC000000175912	563228132	/nfs/dbraw/zinc/22/81/32/563228132.db2.gz	QQVJZAVRLCWPNI-SFHVURJKSA-N	0	3	323.399	4.889	50	30		DJEAHN
CN(Cc1ccc(C#N)cc1)C(c1ccccc1)c1ccccc1	ZINC000015292698	563803698	/nfs/dbraw/zinc/80/36/98/563803698.db2.gz	BLOJHKUFUAFFRL-UHFFFAOYSA-N	0	3	312.416	4.780	50	30		DJEAHN
CC(C)[C@@H]1C(=NO)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000252636739	563920266	/nfs/dbraw/zinc/92/02/66/563920266.db2.gz	XLYIKINYBVURBX-RLLQIKCJSA-N	0	3	308.425	4.565	50	30		DJEAHN
C[C@@H](NCc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1	ZINC000011038782	257254011	/nfs/dbraw/zinc/25/40/11/257254011.db2.gz	YFGQPLICGCMOLC-LLVKDONJSA-N	0	3	305.208	4.716	50	30		DJEAHN
C#CC[C@@H](NCc1ccc2cc(OC)ccc2c1)c1ccccc1	ZINC000089467155	257260922	/nfs/dbraw/zinc/26/09/22/257260922.db2.gz	QNXZGGKOQCCADP-JOCHJYFZSA-N	0	3	315.416	4.703	50	30		DJEAHN
C#CC[C@H](NCc1ccc2cc(OC)ccc2c1)c1ccccc1	ZINC000089467154	257261038	/nfs/dbraw/zinc/26/10/38/257261038.db2.gz	QNXZGGKOQCCADP-QFIPXVFZSA-N	0	3	315.416	4.703	50	30		DJEAHN
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CC	ZINC000013633508	563467147	/nfs/dbraw/zinc/46/71/47/563467147.db2.gz	CSTHTSWEEQLRRV-YSFYHYPLSA-N	0	3	321.464	4.796	50	30		DJEAHN
CCC[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000100398705	563550508	/nfs/dbraw/zinc/55/05/08/563550508.db2.gz	UWBQKEUMMHOFLM-KELKKWJBSA-N	0	3	308.425	4.709	50	30		DJEAHN
N#Cc1cccc(CN(C2CC2)[C@@H]2CCCc3ccccc32)c1	ZINC000095373516	563931188	/nfs/dbraw/zinc/93/11/88/563931188.db2.gz	VSOQCOJKVKGNSJ-OAQYLSRUSA-N	0	3	302.421	4.600	50	30		DJEAHN
C=CCN1C=C(c2ccc3ccccc3n2)C(C#N)c2ccccc21	ZINC000000175914	563228163	/nfs/dbraw/zinc/22/81/63/563228163.db2.gz	QQVJZAVRLCWPNI-GOSISDBHSA-N	0	3	323.399	4.889	50	30		DJEAHN
CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000013119936	563378192	/nfs/dbraw/zinc/37/81/92/563378192.db2.gz	XLYIKINYBVURBX-BRCNXJTOSA-N	0	3	308.425	4.565	50	30		DJEAHN
Cc1ccc([C@@H]2N[C@H](c3ccc(C)cc3)[C@H](C)C(=NO)[C@H]2C)cc1	ZINC000103229203	563666194	/nfs/dbraw/zinc/66/61/94/563666194.db2.gz	WRAFTAVDGKMKAB-NBJYBMASSA-N	0	3	322.452	4.791	50	30		DJEAHN
CCN(CC)CC#CC[C@H](c1ccccc1)c1ccc(OC)cc1	ZINC000001757004	563842056	/nfs/dbraw/zinc/84/20/56/563842056.db2.gz	XIVXEWUSMHSSDA-JOCHJYFZSA-N	0	3	321.464	4.562	50	30		DJEAHN
CCC[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000004375754	181104542	/nfs/dbraw/zinc/10/45/42/181104542.db2.gz	UWBQKEUMMHOFLM-VRHIUBJVSA-N	0	3	308.425	4.709	50	30		DJEAHN
CCC[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000015924323	182024711	/nfs/dbraw/zinc/02/47/11/182024711.db2.gz	UWBQKEUMMHOFLM-FCJYPPFASA-N	0	3	308.425	4.709	50	30		DJEAHN
CCN(CC)CC#CC[C@@H](c1ccccc1)c1ccc(OC)cc1	ZINC000001757003	257262534	/nfs/dbraw/zinc/26/25/34/257262534.db2.gz	XIVXEWUSMHSSDA-QFIPXVFZSA-N	0	3	321.464	4.562	50	30		DJEAHN
C=CCC1(CC=C)CCCCN1Cc1nc(-c2ccccc2)no1	ZINC000012763072	563838796	/nfs/dbraw/zinc/83/87/96/563838796.db2.gz	OKZSUTYTMUMSMX-UHFFFAOYSA-N	0	3	323.440	4.614	50	30		DJEAHN
C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC	ZINC000002974200	563941466	/nfs/dbraw/zinc/94/14/66/563941466.db2.gz	CSTHTSWEEQLRRV-CBPXPLCBSA-N	0	3	321.464	4.796	50	30		DJEAHN
CCC[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000100438676	563550480	/nfs/dbraw/zinc/55/04/80/563550480.db2.gz	UWBQKEUMMHOFLM-IZWBCIBGSA-N	0	3	308.425	4.709	50	30		DJEAHN
CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000100433950	563550557	/nfs/dbraw/zinc/55/05/57/563550557.db2.gz	XLYIKINYBVURBX-RRSNMAMOSA-N	0	3	308.425	4.565	50	30		DJEAHN
CCCc1[nH]c2c(c3nc4ccccc4c1-3)C(=NO)CC(C)(C)C2	ZINC000012656580	563928832	/nfs/dbraw/zinc/92/88/32/563928832.db2.gz	XPHXXJUHOWBWMH-XQNSMLJCSA-N	0	3	321.424	4.819	50	30	biogenic	DJEAHN
CCCc1nc2c(c3[nH]c4ccccc4c31)/C(=N/O)CC(C)(C)C2	ZINC000012656580	563928834	/nfs/dbraw/zinc/92/88/34/563928834.db2.gz	XPHXXJUHOWBWMH-XQNSMLJCSA-N	0	3	321.424	4.819	50	30	biogenic	DJEAHN
c1ccc(N=NC(Nc2ccccc2)Nc2ccccc2)cc1	ZINC000004421241	526482270	/nfs/dbraw/zinc/48/22/70/526482270.db2.gz	IIKIDHJZPRTCEK-UHFFFAOYSA-N	0	3	302.381	4.594	50	30		DJEAHN
CC(C)[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000100398690	563550610	/nfs/dbraw/zinc/55/06/10/563550610.db2.gz	XLYIKINYBVURBX-AFNNQJJSSA-N	0	3	308.425	4.565	50	30		DJEAHN
Cc1cccc([C@H](C)NCc2ccccc2C(C)(C)C#N)c1C	ZINC000170064194	563903257	/nfs/dbraw/zinc/90/32/57/563903257.db2.gz	UWWLBASXMCKLMD-KRWDZBQOSA-N	0	3	306.453	4.955	50	30		DJEAHN
CCN(CC)CC#CCN1c2ccccc2Sc2ccccc21	ZINC000002836083	257266195	/nfs/dbraw/zinc/26/61/95/257266195.db2.gz	XSEMONHSGKQGTJ-UHFFFAOYSA-N	0	3	322.477	4.635	50	30	biogenic	DJEAHN
CCCCCCCCC[C@H](C)N(CC)C(=O)CN(CC)CC	ZINC000101014508	563555832	/nfs/dbraw/zinc/55/58/32/563555832.db2.gz	ZVBMJJRMMWZYQU-SFHVURJKSA-N	0	3	312.542	4.706	50	30		DJEAHN
CCC[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000105392512	563565435	/nfs/dbraw/zinc/56/54/35/563565435.db2.gz	UWBQKEUMMHOFLM-WUWLZIQSSA-N	0	3	308.425	4.709	50	30		DJEAHN
CC(C)[C@@H]1C(=NO)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000252636738	563920219	/nfs/dbraw/zinc/92/02/19/563920219.db2.gz	XLYIKINYBVURBX-MISYRCLQSA-N	0	3	308.425	4.565	50	30		DJEAHN
CC(C)[C@@H]1C(=NO)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000004186685	563945592	/nfs/dbraw/zinc/94/55/92/563945592.db2.gz	XLYIKINYBVURBX-DFQSSKMNSA-N	0	3	308.425	4.565	50	30		DJEAHN
C=CCN(CC=C)CCOc1cccc(Oc2ccccc2)c1	ZINC000020293436	182203371	/nfs/dbraw/zinc/20/33/71/182203371.db2.gz	DKKHIPRRJVYCJS-UHFFFAOYSA-N	0	3	309.409	4.532	50	30		DJEAHN
C=CCC1(CC=C)CCCCN1Cc1nc(CCC(C)C)no1	ZINC000012202593	257263263	/nfs/dbraw/zinc/26/32/63/257263263.db2.gz	LAZCNBUGSWIWNN-UHFFFAOYSA-N	0	3	317.477	4.535	50	30		DJEAHN
C#CCN(C)CC/C=C1/c2ccccc2CSc2ccccc21	ZINC000001009362	340391997	/nfs/dbraw/zinc/39/19/97/340391997.db2.gz	WWRPLVWTWTUOKJ-UNOMPAQXSA-N	0	3	319.473	4.679	50	30		DJEAHN
c1ccc(CN=C(Nc2ccccc2)Nc2ccccc2)cc1	ZINC000016346260	526468168	/nfs/dbraw/zinc/46/81/68/526468168.db2.gz	SSKYLJIYQNGXRG-UHFFFAOYSA-N	0	3	301.393	4.576	50	30		DJEAHN
CC[C@H]1C(=NO)[C@@H](CC)[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000013371143	563381491	/nfs/dbraw/zinc/38/14/91/563381491.db2.gz	CKEIFXSNZGOKPW-JVSBHGNQSA-N	0	3	322.452	4.955	50	30		DJEAHN
CC(C)[C@@H]1C(=NO)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000004186678	563945615	/nfs/dbraw/zinc/94/56/15/563945615.db2.gz	XLYIKINYBVURBX-SXLOBPIMSA-N	0	3	308.425	4.565	50	30		DJEAHN
Cc1ccc([C@@H]2N[C@H](c3ccc(C)cc3)[C@H](C)C(=NO)[C@@H]2C)cc1	ZINC000004185802	181083187	/nfs/dbraw/zinc/08/31/87/181083187.db2.gz	WRAFTAVDGKMKAB-IFCLKOLQSA-N	0	3	322.452	4.791	50	30		DJEAHN
Brc1ccc(NC2=Nc3ccccc3CC2)cc1	ZINC000005572408	181258353	/nfs/dbraw/zinc/25/83/53/181258353.db2.gz	XOIQLBAJZANGKX-UHFFFAOYSA-N	0	3	301.187	4.537	50	30		DJEAHN
O=C1c2ccccc2[C@@H](NC2CCCCC2)/C1=C\c1ccccc1	ZINC000031947451	563441481	/nfs/dbraw/zinc/44/14/81/563441481.db2.gz	XJDKPLZUXCIMIS-LSSXRZCCSA-N	0	3	317.432	4.930	50	30	in-vitro	DJEAHN
CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000013468117	563773549	/nfs/dbraw/zinc/77/35/49/563773549.db2.gz	XLYIKINYBVURBX-WRPYGATHSA-N	0	3	308.425	4.565	50	30		DJEAHN
CCN(CC)CC#CC[C@@H](c1ccccc1)c1ccccc1C	ZINC000006432570	181340668	/nfs/dbraw/zinc/34/06/68/181340668.db2.gz	OIZMOPVZTUGFFV-QFIPXVFZSA-N	0	3	305.465	4.862	50	30		DJEAHN
C(=[NH+][N-]c1ccccc1)c1cccc(C=[NH+][N-]c2ccccc2)c1	ZINC000004532751	518376131	/nfs/dbraw/zinc/37/61/31/518376131.db2.gz	QFWOILTZMJENKD-YHARCJFQSA-N	0	3	314.392	4.579	50	30		DJEAHN
CCN1C=C(c2ccc3ccccc3n2)C(C#N)c2ccccc21	ZINC000000406370	563251814	/nfs/dbraw/zinc/25/18/14/563251814.db2.gz	YHJMLNDBAHERDL-QGZVFWFLSA-N	0	3	311.388	4.723	50	30		DJEAHN
CC[C@H]1C(=NO)[C@@H](CC)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000036046368	563454819	/nfs/dbraw/zinc/45/48/19/563454819.db2.gz	CKEIFXSNZGOKPW-IYWMVGAKSA-N	0	3	322.452	4.955	50	30		DJEAHN
N#Cc1cccc(CN[C@H](Cc2ccccc2)c2ccccc2)c1	ZINC000053098414	563821201	/nfs/dbraw/zinc/82/12/01/563821201.db2.gz	JPZRUBTWLMYHOE-JOCHJYFZSA-N	0	3	312.416	4.632	50	30		DJEAHN
Cc1cccc([C@@H](C)NCc2ccccc2C(C)(C)C#N)c1C	ZINC000170064192	563903247	/nfs/dbraw/zinc/90/32/47/563903247.db2.gz	UWWLBASXMCKLMD-QGZVFWFLSA-N	0	3	306.453	4.955	50	30		DJEAHN
C=C(C)[C@@H]1CC=C(CN2CCN(c3cc(C)ccc3C)CC2)CC1	ZINC000004980556	181183883	/nfs/dbraw/zinc/18/38/83/181183883.db2.gz	RVJIICXZNLNWOP-OAQYLSRUSA-N	0	3	324.512	4.728	50	30		DJEAHN
CN(C)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1	ZINC000012414030	181758793	/nfs/dbraw/zinc/75/87/93/181758793.db2.gz	YTJZGOONVHNAQC-OQKWZONESA-N	0	3	315.420	4.925	50	30		DJEAHN
C[C@H](NCc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1	ZINC000011038780	257254016	/nfs/dbraw/zinc/25/40/16/257254016.db2.gz	YFGQPLICGCMOLC-NSHDSACASA-N	0	3	305.208	4.716	50	30		DJEAHN
O=C1c2ccccc2[C@@H](NC2CCCCC2)/C1=C/c1ccccc1	ZINC000031947449	563441303	/nfs/dbraw/zinc/44/13/03/563441303.db2.gz	XJDKPLZUXCIMIS-WOHXKIKESA-N	0	3	317.432	4.930	50	30	in-vitro	DJEAHN
CC(C)[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000105392494	563914138	/nfs/dbraw/zinc/91/41/38/563914138.db2.gz	XLYIKINYBVURBX-XOTMINMHSA-N	0	3	308.425	4.565	50	30		DJEAHN