smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)OC(=O)[C@@H](CCCOS(C)(=O)=O)NC(=O)OCc1ccccc1	ZINC000098091835	518843851	/nfs/dbraw/zinc/84/38/51/518843851.db2.gz	RTLIQGGSCSOEPF-OAHLLOKOSA-N	0	0	401.481	2.380	10	30		HEEERN
Cc1c(C#N)c(=O)n(C)c(N2C[C@@H](C)O[C@H](C)C2)c1/C=C1\SC(=S)N(C)C1=O	ZINC000035241307	132228008	/nfs/dbraw/zinc/22/80/08/132228008.db2.gz	RHAYCDSEXSEREG-QNISLJQISA-N	0	0	418.544	2.010	10	30		HEEERN
C#CCN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OCC)=C1N	ZINC000020609275	518272842	/nfs/dbraw/zinc/27/28/42/518272842.db2.gz	HUAGZTVJLYWUNW-XMMPIXPASA-N	0	0	420.465	2.311	10	30		HEEERN
COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)cc1	ZINC000032117025	523461816	/nfs/dbraw/zinc/46/18/16/523461816.db2.gz	OOAZCEMEMBMMDA-YFLQYSFVSA-N	0	0	402.842	2.021	10	30		HEEERN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]32)cc1	ZINC000044020121	525622818	/nfs/dbraw/zinc/62/28/18/525622818.db2.gz	FOVFLADZRUACHW-BPKGMFCQSA-N	0	0	414.476	2.097	10	30	in-vitro	HEEERN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000005161248	557638328	/nfs/dbraw/zinc/63/83/28/557638328.db2.gz	CYMBAKFTWRNHPS-APRQOCPKSA-N	0	0	420.477	2.076	10	30		HEEERN
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@](C=O)(C[C@@H](O)c2ccoc2)[C@@H]1C	ZINC000004097881	560195141	/nfs/dbraw/zinc/19/51/41/560195141.db2.gz	ZOWKQQIGQBVKSV-BZLLESMPSA-N	0	0	408.491	2.388	10	30	in-vitro	HEEERN
Cc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(C)s2)C=3C#N)s1	ZINC000020407488	568604584	/nfs/dbraw/zinc/60/45/84/568604584.db2.gz	OVCUWPLLBYLHPI-COSNYCCFSA-N	0	0	422.491	2.389	10	30		HEEERN
CN1C(=O)C[C@@H](CNC(=O)c2ccc[n+]([O-])c2)[C@@H]1c1cnn(Cc2ccccc2)c1	ZINC000328606702	569418619	/nfs/dbraw/zinc/41/86/19/569418619.db2.gz	SMEYGDCBGDWDHC-GHTZIAJQSA-N	0	0	405.458	2.089	10	30		HEEERN
C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3	ZINC000036159651	518306689	/nfs/dbraw/zinc/30/66/89/518306689.db2.gz	YVAWEYOTQNURHF-KRWDZBQOSA-N	0	0	423.538	2.486	10	30		HEEERN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)c(=O)c1=O	ZINC000033272738	519265301	/nfs/dbraw/zinc/26/53/01/519265301.db2.gz	HWJKCFPJWRSKKM-IBGZPJMESA-N	0	0	419.481	2.306	10	30		HEEERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NC1CCc2ccccc21	ZINC000033679925	527339661	/nfs/dbraw/zinc/33/96/61/527339661.db2.gz	MLWMRQAAIFJLSG-JZJYNLBNSA-N	0	0	416.459	2.378	10	30		HEEERN
O=C(CN1CCC[C@@H](n2ncc(N3CCOCC3)cc2=O)C1)Nc1cccc(F)c1	ZINC000328607589	569419156	/nfs/dbraw/zinc/41/91/56/569419156.db2.gz	WPYLZSSZOURENU-GOSISDBHSA-N	0	0	415.469	2.144	10	30		HEEERN
COC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC1=C2C(=O)CCC1	ZINC000020220436	522893298	/nfs/dbraw/zinc/89/32/98/522893298.db2.gz	CUFQFTFCHHNKBV-GOSISDBHSA-N	0	0	419.231	2.020	10	30		HEEERN
Cc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(C)cc2)C=3C#N)cc1	ZINC000020357383	568599749	/nfs/dbraw/zinc/59/97/49/568599749.db2.gz	NCTITCYWERZMAR-MVDPLZLPSA-N	0	0	410.433	2.266	10	30		HEEERN
Cc1ccccc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@H](c1ccccc1C)C=2C#N	ZINC000020418380	568606587	/nfs/dbraw/zinc/60/65/87/568606587.db2.gz	HHDKHJYUJNIRJP-WAGPWIPHSA-N	0	0	410.433	2.266	10	30		HEEERN
Cc1cc(C#N)ccc1C(=O)N1CCC[C@@H](c2n[nH]cc2C(=O)N2CCOCC2)C1	ZINC000328603157	569416937	/nfs/dbraw/zinc/41/69/37/569416937.db2.gz	FFBORFOORQFMJM-QGZVFWFLSA-N	0	0	407.474	2.082	10	30		HEEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC(C)=C2C(=O)OCC)C(C(=O)OCC)=C1N	ZINC000020609485	518876907	/nfs/dbraw/zinc/87/69/07/518876907.db2.gz	FKCTVUAEHDRLAM-QFIPXVFZSA-N	0	0	412.442	2.058	10	30		HEEERN
C=CCOC(=O)C1=C(C)NC(=O)[C@@]12c1cc(Br)ccc1-c1oc(N)nc12	ZINC000020568976	518971234	/nfs/dbraw/zinc/97/12/34/518971234.db2.gz	CLVUNWXTYOBLFV-SFHVURJKSA-N	0	0	416.231	2.419	10	30		HEEERN
COc1ccc(CNC(=O)COC(=O)CO/N=C(/C)c2ccc3c(c2)OCO3)cc1	ZINC000038288676	524052839	/nfs/dbraw/zinc/05/28/39/524052839.db2.gz	QLFISFPTNTWXPJ-UCQKPKSFSA-N	0	0	414.414	2.024	10	30		HEEERN
O=C1C=CC(=O)C(C2=C3C(=O)N(CCc4c[nH]c5ccccc45)CC(=O)N3CCC2)=C1	ZINC000000653368	526960804	/nfs/dbraw/zinc/96/08/04/526960804.db2.gz	AJCLENALESUCEE-UHFFFAOYSA-N	0	0	415.449	2.064	10	30		HEEERN
COc1ccccc1CNC(=O)COC(=O)CO/N=C(/C)c1ccc2c(c1)OCO2	ZINC000038288656	524465906	/nfs/dbraw/zinc/46/59/06/524465906.db2.gz	YKMHYJPVVMSFBN-UCQKPKSFSA-N	0	0	414.414	2.024	10	30		HEEERN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]32)cc1	ZINC000015205434	525623702	/nfs/dbraw/zinc/62/37/02/525623702.db2.gz	CTGSZKNLORWSMQ-ZHCJQAHYSA-N	0	0	414.476	2.097	10	30		HEEERN
COCCN1C(=O)C[C@@H](CNC(=O)c2sccc2C#N)[C@@H]1c1cnn(C(C)C)c1	ZINC000583622933	560777579	/nfs/dbraw/zinc/77/75/79/560777579.db2.gz	HKPHGVQSQYJIMY-MAUKXSAKSA-N	0	0	415.519	2.363	10	30		HEEERN
Cn1cc([C@H]2[C@H](CNC(=O)c3cnc4c(c3)ncn4C)CC(=O)N2C(C)(C)C)cn1	ZINC000328604053	569417164	/nfs/dbraw/zinc/41/71/64/569417164.db2.gz	IGKVFEVENHVXRL-SCLBCKFNSA-N	0	0	409.494	2.395	10	30		HEEERN
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000118912705	519754872	/nfs/dbraw/zinc/75/48/72/519754872.db2.gz	VYDRQXWBVHHFMM-APRXFLOZSA-N	0	0	418.530	2.454	10	30		HEEERN
C=CCNC(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1	ZINC000012245886	568994073	/nfs/dbraw/zinc/99/40/73/568994073.db2.gz	BFCUSQDNZAXCMZ-UHFFFAOYSA-N	0	0	404.470	2.396	10	30		HEEERN
Cc1ccccc1NC(=O)C(NN)=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	ZINC000110151271	569363510	/nfs/dbraw/zinc/36/35/10/569363510.db2.gz	OHYNUJOLLMFXQM-CXJVOSNZSA-N	0	0	409.362	2.118	10	30		HEEERN
C#CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CC1	ZINC000104991129	560859256	/nfs/dbraw/zinc/85/92/56/560859256.db2.gz	BMAWWJSZWPAEEV-DZGCQCFKSA-N	0	0	401.532	2.085	10	30		HEEERN
Cc1cc(F)cc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c1	ZINC000328602359	569416498	/nfs/dbraw/zinc/41/64/98/569416498.db2.gz	BJKLJCZFZRHRQO-OAHLLOKOSA-N	0	0	400.454	2.370	10	30		HEEERN
C#CCOC[C@@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1	ZINC000036340649	518305689	/nfs/dbraw/zinc/30/56/89/518305689.db2.gz	WGUQSBXNTQKQLP-QFIPXVFZSA-N	0	0	422.573	2.379	10	30		HEEERN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@H]3CCCO3)cc2)c(=O)c1=O	ZINC000033272739	519265651	/nfs/dbraw/zinc/26/56/51/519265651.db2.gz	HWJKCFPJWRSKKM-LJQANCHMSA-N	0	0	419.481	2.306	10	30		HEEERN
O=C(NC[C@@H]1CCn2ncc(C(=O)N3CCc4cnccc43)c2C1)c1cccnc1	ZINC000328605035	569417869	/nfs/dbraw/zinc/41/78/69/569417869.db2.gz	MAXAYRGVXCRDKO-OAHLLOKOSA-N	0	0	402.458	2.443	10	30		HEEERN
C=CCOC(=O)C1=C(C)NC(=O)[C@]12c1cc(Br)ccc1-c1oc(N)nc12	ZINC000020568977	518971369	/nfs/dbraw/zinc/97/13/69/518971369.db2.gz	CLVUNWXTYOBLFV-GOSISDBHSA-N	0	0	416.231	2.419	10	30		HEEERN
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]32)cc1	ZINC000065740444	525625369	/nfs/dbraw/zinc/62/53/69/525625369.db2.gz	FOVFLADZRUACHW-JSRQGNBESA-N	0	0	414.476	2.097	10	30	in-vitro	HEEERN
Cc1ccsc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@@H](c1sccc1C)C=2C#N	ZINC000020426814	568606499	/nfs/dbraw/zinc/60/64/99/568606499.db2.gz	DNFWHUWFKAJADO-GMMCIKNFSA-N	0	0	422.491	2.389	10	30		HEEERN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000013783784	569391664	/nfs/dbraw/zinc/39/16/64/569391664.db2.gz	PLBHSZGDDKCEHR-ZOHGRAHLSA-N	0	0	416.514	2.374	10	30		HEEERN
COc1cccc(F)c1C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1	ZINC000328602148	569416388	/nfs/dbraw/zinc/41/63/88/569416388.db2.gz	AMEBJLAHABFUKI-CQSZACIVSA-N	0	0	416.453	2.070	10	30		HEEERN
CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(Cc2nnc(-c3ccc(C#N)cc3)o2)C1	ZINC000328606952	569418657	/nfs/dbraw/zinc/41/86/57/569418657.db2.gz	UFMCSDGEQAMVKU-INIZCTEOSA-N	0	0	405.462	2.413	10	30		HEEERN
O=C(CN1CCC[C@H](n2ncc(N3CCOCC3)cc2=O)C1)Nc1cccc(F)c1	ZINC000328607590	569419148	/nfs/dbraw/zinc/41/91/48/569419148.db2.gz	WPYLZSSZOURENU-SFHVURJKSA-N	0	0	415.469	2.144	10	30		HEEERN
COC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC1=C2C(=O)CCC1	ZINC000020220435	522893802	/nfs/dbraw/zinc/89/38/02/522893802.db2.gz	CUFQFTFCHHNKBV-SFHVURJKSA-N	0	0	419.231	2.020	10	30		HEEERN
C#CCOC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1	ZINC000036340651	518312273	/nfs/dbraw/zinc/31/22/73/518312273.db2.gz	WGUQSBXNTQKQLP-JOCHJYFZSA-N	0	0	422.573	2.379	10	30		HEEERN
CC(N=Nc1ccccc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000098053664	518465946	/nfs/dbraw/zinc/46/59/46/518465946.db2.gz	QHSQQISXNHFTSO-XMHGGMMESA-N	0	0	404.448	2.452	10	30		HEEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OC)=C1N	ZINC000020568329	518878535	/nfs/dbraw/zinc/87/85/35/518878535.db2.gz	VBIYBZXTFGYIDO-HSZRJFAPSA-N	0	0	408.454	2.474	10	30		HEEERN
COC(=O)CN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C2=C1CC(C)(C)CC2=O	ZINC000020568316	523171205	/nfs/dbraw/zinc/17/12/05/523171205.db2.gz	UJNTZSHFCREAEU-JOCHJYFZSA-N	0	0	407.426	2.182	10	30		HEEERN
Cc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(C)s2)C=3C#N)s1	ZINC000020407487	525965775	/nfs/dbraw/zinc/96/57/75/525965775.db2.gz	OVCUWPLLBYLHPI-MYWXAZLQSA-N	0	0	422.491	2.389	10	30		HEEERN
N#Cc1cc(CN2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F	ZINC000328605088	569417972	/nfs/dbraw/zinc/41/79/72/569417972.db2.gz	MHVJZRYUJKETCZ-SFHVURJKSA-N	0	0	411.481	2.052	10	30		HEEERN
COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)c1ccccc1	ZINC000034359950	523792870	/nfs/dbraw/zinc/79/28/70/523792870.db2.gz	VHQQUQWNCVWPDS-WMZOPIPTSA-N	0	0	403.456	2.157	10	30		HEEERN
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000118912706	559205120	/nfs/dbraw/zinc/20/51/20/559205120.db2.gz	VYDRQXWBVHHFMM-BKHONJSWSA-N	0	0	418.530	2.454	10	30		HEEERN
C=CCN(C)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(C(C)C)cc3)S[C@@H]21	ZINC000008636385	560210668	/nfs/dbraw/zinc/21/06/68/560210668.db2.gz	VKAWPKLONMOCKF-XCDZQEORSA-N	0	0	403.548	2.448	10	30	biogenic	HEEERN
Cc1cc(F)cc(C(=O)NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c1	ZINC000328602358	569416539	/nfs/dbraw/zinc/41/65/39/569416539.db2.gz	BJKLJCZFZRHRQO-HNNXBMFYSA-N	0	0	400.454	2.370	10	30		HEEERN
Cc1ccsc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@H](c1sccc1C)C=2C#N	ZINC000020426818	525817174	/nfs/dbraw/zinc/81/71/74/525817174.db2.gz	DNFWHUWFKAJADO-WEKMIXOTSA-N	0	0	422.491	2.389	10	30		HEEERN
NNC(=S)N/N=C(/CCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1	ZINC000033687162	569363476	/nfs/dbraw/zinc/36/34/76/569363476.db2.gz	PWOPVGMWONODNK-BWAHOGKJSA-N	0	0	411.531	2.092	10	30		HEEERN
O=C(NC[C@H]1CCn2ncc(C(=O)N3CCc4cnccc43)c2C1)c1cccnc1	ZINC000328605034	569417817	/nfs/dbraw/zinc/41/78/17/569417817.db2.gz	MAXAYRGVXCRDKO-HNNXBMFYSA-N	0	0	402.458	2.443	10	30		HEEERN
CNC(=O)c1ccc(N2CCC[C@H](c3n[nH]cc3C(=O)N(C)C)C2)c([N+](=O)[O-])c1	ZINC000328605437	569417962	/nfs/dbraw/zinc/41/79/62/569417962.db2.gz	NQLWPPATWMBUAK-ZDUSSCGKSA-N	0	0	400.439	2.338	10	30		HEEERN
C#CCOC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CC1	ZINC000036208056	518305902	/nfs/dbraw/zinc/30/59/02/518305902.db2.gz	BMAWWJSZWPAEEV-ZFWWWQNUSA-N	0	0	401.532	2.085	10	30		HEEERN
C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3	ZINC000036159647	518313789	/nfs/dbraw/zinc/31/37/89/518313789.db2.gz	YVAWEYOTQNURHF-QGZVFWFLSA-N	0	0	423.538	2.486	10	30		HEEERN
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	ZINC000034650747	518999759	/nfs/dbraw/zinc/99/97/59/518999759.db2.gz	XPNQNMXIMFZLNP-ZQGJOIPISA-N	0	0	400.471	2.438	10	30		HEEERN
C#CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1	ZINC000169679140	569126560	/nfs/dbraw/zinc/12/65/60/569126560.db2.gz	BMAWWJSZWPAEEV-UKRRQHHQSA-N	0	0	401.532	2.085	10	30		HEEERN
COc1cc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)ccc1C	ZINC000328602775	569416790	/nfs/dbraw/zinc/41/67/90/569416790.db2.gz	CXCUMMYRFDMYQJ-MRXNPFEDSA-N	0	0	412.490	2.240	10	30		HEEERN
C#CCN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OCC)=C1N	ZINC000020609274	518272939	/nfs/dbraw/zinc/27/29/39/518272939.db2.gz	HUAGZTVJLYWUNW-DEOSSOPVSA-N	0	0	420.465	2.311	10	30		HEEERN
CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2nnc(-c3ccc(C#N)cc3)o2)C1	ZINC000328606953	569418702	/nfs/dbraw/zinc/41/87/02/569418702.db2.gz	UFMCSDGEQAMVKU-MRXNPFEDSA-N	0	0	405.462	2.413	10	30		HEEERN
COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C#N)c3)CCC[C@H]2O)cc1	ZINC000015672277	291207920	/nfs/dbraw/zinc/20/79/20/291207920.db2.gz	KYWJOSCZYPDQCU-WOJBJXKFSA-N	0	0	408.458	2.354	10	30		HEEERN
CC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000039402613	519758066	/nfs/dbraw/zinc/75/80/66/519758066.db2.gz	PPTFKULIEDYVJD-LFYFAGGJSA-N	0	0	416.514	2.374	10	30		HEEERN
Cc1ccc(S(=O)(=O)OCCNS(=O)(=O)c2cccc3cnccc32)cc1	ZINC000149764047	525619939	/nfs/dbraw/zinc/61/99/39/525619939.db2.gz	NNBOAJUYJBANFP-UHFFFAOYSA-N	0	0	406.485	2.227	10	30		HEEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OC)=C1N	ZINC000020568328	518877118	/nfs/dbraw/zinc/87/71/18/518877118.db2.gz	VBIYBZXTFGYIDO-QHCPKHFHSA-N	0	0	408.454	2.474	10	30		HEEERN
Cc1ccccc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@@H](c1ccccc1C)C=2C#N	ZINC000020418379	525041775	/nfs/dbraw/zinc/04/17/75/525041775.db2.gz	HHDKHJYUJNIRJP-MVDPLZLPSA-N	0	0	410.433	2.266	10	30		HEEERN
C/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(OCC(=O)N2CCCC2)cc1	ZINC000035789737	518450600	/nfs/dbraw/zinc/45/06/00/518450600.db2.gz	MOLDOYUKUHDDRE-OSVNEOKWSA-N	0	0	404.536	2.055	10	30		HEEERN
COc1ccc([C@@]2(C)NC(=O)N(N=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1	ZINC000010021417	525284028	/nfs/dbraw/zinc/28/40/28/525284028.db2.gz	DYUMWTGMJHDADL-MVHAPSEQSA-N	0	0	412.358	2.133	10	30		HEEERN
Cc1cc(C#N)ccc1C(=O)N1CCC[C@H](c2n[nH]cc2C(=O)N2CCOCC2)C1	ZINC000328603156	569416955	/nfs/dbraw/zinc/41/69/55/569416955.db2.gz	FFBORFOORQFMJM-KRWDZBQOSA-N	0	0	407.474	2.082	10	30		HEEERN
O=C(NC[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1cccc2cc[nH]c21	ZINC000328607542	569418996	/nfs/dbraw/zinc/41/89/96/569418996.db2.gz	WHHFRFYSPBHOCO-HNNXBMFYSA-N	0	0	407.474	2.404	10	30		HEEERN
CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	ZINC000083817821	524034034	/nfs/dbraw/zinc/03/40/34/524034034.db2.gz	TUGWIOXNVGOYEJ-SYHQVDNTSA-N	0	0	422.481	2.361	10	30		HEEERN
COc1cccc(F)c1C(=O)NC[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1	ZINC000328602147	569416399	/nfs/dbraw/zinc/41/63/99/569416399.db2.gz	AMEBJLAHABFUKI-AWEZNQCLSA-N	0	0	416.453	2.070	10	30		HEEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC(C)=C2C(=O)OCC)C(C(=O)OCC)=C1N	ZINC000020609484	518878648	/nfs/dbraw/zinc/87/86/48/518878648.db2.gz	FKCTVUAEHDRLAM-JOCHJYFZSA-N	0	0	412.442	2.058	10	30		HEEERN
COC(=O)CN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C2=C1CC(C)(C)CC2=O	ZINC000020568317	523171853	/nfs/dbraw/zinc/17/18/53/523171853.db2.gz	UJNTZSHFCREAEU-QFIPXVFZSA-N	0	0	407.426	2.182	10	30		HEEERN
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253527887	569058283	/nfs/dbraw/zinc/05/82/83/569058283.db2.gz	PGQOWJBTWKJAQR-IXBKQCNGSA-N	0	0	419.518	2.159	10	30		HEEERN
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	ZINC000087492964	569063645	/nfs/dbraw/zinc/06/36/45/569063645.db2.gz	XPNQNMXIMFZLNP-XNBWIAOKSA-N	0	0	400.471	2.438	10	30		HEEERN
C/C(=N/OCC(=O)OCc1nc2ccsc2c(=O)[nH]1)c1ccc2c(c1)OCO2	ZINC000038596582	518454848	/nfs/dbraw/zinc/45/48/48/518454848.db2.gz	AWABEWIDRPRIQH-FBHDLOMBSA-N	0	0	401.400	2.197	10	30		HEEERN
Cc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(C)cc2)C=3C#N)cc1	ZINC000020357384	525967013	/nfs/dbraw/zinc/96/70/13/525967013.db2.gz	NCTITCYWERZMAR-WAGPWIPHSA-N	0	0	410.433	2.266	10	30		HEEERN
N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)C1=O	ZINC000048552354	569358856	/nfs/dbraw/zinc/35/88/56/569358856.db2.gz	FWVITCCVKNJLBA-UHFFFAOYSA-N	0	0	417.421	2.065	10	30		HEEERN
O=C(NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1)c1cccc2cc[nH]c21	ZINC000328607543	569418973	/nfs/dbraw/zinc/41/89/73/569418973.db2.gz	WHHFRFYSPBHOCO-OAHLLOKOSA-N	0	0	407.474	2.404	10	30		HEEERN
C/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccc(OCC(=O)N2CCCC2)cc1	ZINC000035789732	518451189	/nfs/dbraw/zinc/45/11/89/518451189.db2.gz	MOLDOYUKUHDDRE-CEZZIEKDSA-N	0	0	404.536	2.055	10	30		HEEERN
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NN=C(C#N)c1nc2ccccc2[nH]1	ZINC000008685617	525549086	/nfs/dbraw/zinc/54/90/86/525549086.db2.gz	FOAIBQUMKOKOQF-NCELDCMTSA-N	0	0	424.486	2.232	10	30		HEEERN
CCOc1cc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)ccc1O	ZINC000019319863	558867332	/nfs/dbraw/zinc/86/73/32/558867332.db2.gz	QAMNBWPOEMXUQF-WKHGSGPASA-N	0	0	405.502	2.420	10	30		HEEERN
C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1	ZINC000005158361	560200979	/nfs/dbraw/zinc/20/09/79/560200979.db2.gz	KGRIGHVGXOOCOY-ALYDTWDZSA-N	0	0	416.426	2.445	10	30	in-vitro	HEEERN
C=CCN1CC[C@@]23c4c5c(OC(C)=O)ccc4C[C@@H]1[C@@]2(OC(C)=O)CCC(=O)[C@@H]3O5	ZINC000077311522	568924060	/nfs/dbraw/zinc/92/40/60/568924060.db2.gz	HXBIBDFSLORHLJ-PVSGBFIBSA-N	0	0	411.454	2.092	10	30	in-vitro	HEEERN
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)c1ccccc1	ZINC000034359948	523991594	/nfs/dbraw/zinc/99/15/94/523991594.db2.gz	VHQQUQWNCVWPDS-FUHWJXTLSA-N	0	0	403.456	2.157	10	30		HEEERN
Cc1ccccc1NC(=O)C(NN)=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	ZINC000110151276	569363605	/nfs/dbraw/zinc/36/36/05/569363605.db2.gz	OHYNUJOLLMFXQM-HEQHKCQXSA-N	0	0	409.362	2.118	10	30		HEEERN
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)c1ccccc1	ZINC000034359947	523983068	/nfs/dbraw/zinc/98/30/68/523983068.db2.gz	VHQQUQWNCVWPDS-SJLPKXTDSA-N	0	0	403.456	2.157	10	30		HEEERN
CC(N=NC(N)N)=C(N=Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C	ZINC000261493147	568820592	/nfs/dbraw/zinc/82/05/92/568820592.db2.gz	MUXGXZPMQXVLNA-VLQLXDRUSA-N	0	0	410.438	2.477	10	30		HEEERN
N#Cc1cc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F	ZINC000328605087	569417994	/nfs/dbraw/zinc/41/79/94/569417994.db2.gz	MHVJZRYUJKETCZ-GOSISDBHSA-N	0	0	411.481	2.052	10	30		HEEERN
COc1ccc(CCNC(=S)N/C=C2\C(=O)Nc3ccccc3C2=O)cc1OC	ZINC000198714084	569363607	/nfs/dbraw/zinc/36/36/07/569363607.db2.gz	JXJMFSOAWPMUPZ-QINSGFPZSA-N	0	0	411.483	2.429	10	30		HEEERN
COc1cc(C(=O)NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)ccc1C	ZINC000328602774	569416780	/nfs/dbraw/zinc/41/67/80/569416780.db2.gz	CXCUMMYRFDMYQJ-INIZCTEOSA-N	0	0	412.490	2.240	10	30		HEEERN
COCCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1	ZINC000008685299	523932077	/nfs/dbraw/zinc/93/20/77/523932077.db2.gz	HHJXVDBRNWOGGI-LPYMAVHISA-N	0	0	401.488	2.497	10	30		HEEERN
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(O)CCCCC2)c1=O	ZINC000012455311	568753839	/nfs/dbraw/zinc/75/38/39/568753839.db2.gz	QUEIRTVBZFPLQA-UHFFFAOYSA-N	0	0	423.513	2.237	10	30		HEEERN
C#CCOC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1	ZINC000036208054	518306196	/nfs/dbraw/zinc/30/61/96/518306196.db2.gz	BMAWWJSZWPAEEV-HIFRSBDPSA-N	0	0	401.532	2.085	10	30		HEEERN
CN1CN(Cc2ccc(Cl)nc2)C(=N[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	ZINC000048523278	569358366	/nfs/dbraw/zinc/35/83/66/569358366.db2.gz	KTFWGRKMHWLPIJ-UHFFFAOYSA-N	0	0	410.265	2.496	10	30		HEEERN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3O[C@H]2[C@@H]2COC(C)(C)O2)cc1	ZINC000022057869	525624341	/nfs/dbraw/zinc/62/43/41/525624341.db2.gz	FOVFLADZRUACHW-QUSNUVHPSA-N	0	0	414.476	2.097	10	30	in-vitro	HEEERN
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253527885	569058315	/nfs/dbraw/zinc/05/83/15/569058315.db2.gz	PGQOWJBTWKJAQR-DFLMHGCXSA-N	0	0	419.518	2.159	10	30		HEEERN
CNC(=O)c1ccc(N2CCC[C@@H](c3n[nH]cc3C(=O)N(C)C)C2)c([N+](=O)[O-])c1	ZINC000328605436	569418016	/nfs/dbraw/zinc/41/80/16/569418016.db2.gz	NQLWPPATWMBUAK-CYBMUJFWSA-N	0	0	400.439	2.338	10	30		HEEERN
COCCN1C(=O)C[C@@H](CNc2ccc(Cl)c(C#N)n2)[C@@H]1c1cnn(C(C)C)c1	ZINC000328608523	571307379	/nfs/dbraw/zinc/30/73/79/571307379.db2.gz	ZGYNLNBODFAKQY-VBKZILBWSA-N	0	0	416.913	3.032	10	30		HEEERN