smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@@H]2C(C(C)=O)C(=O)C[C@@](C)(O)[C@H]2C(C)=O)cc1	ZINC000005458977	181246305	/nfs/dbraw/zinc/24/63/05/181246305.db2.gz	HSHFAFOGURKNEQ-FGTMMUONSA-N	0	3	318.369	2.540	10	30		DFEEHN
COc1ccccc1/C=[N+](\[O-])[C@@H]1N(C)C(=S)SC1(C)C	ZINC000142935881	398900105	/nfs/dbraw/zinc/90/01/05/398900105.db2.gz	OCOKOWAPTMOWAW-PFSWGADMSA-N	0	3	311.452	2.584	10	30		DFEEHN
N/C(CCN(Cc1cccc(Br)c1)C1CC1)=N/O	ZINC000042531492	183282026	/nfs/dbraw/zinc/28/20/26/183282026.db2.gz	QWRCYUXNOMLMML-UHFFFAOYSA-N	0	3	312.211	2.550	10	30		DFEEHN
CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncc(C#N)cc12	ZINC000095937089	426374861	/nfs/dbraw/zinc/37/48/61/426374861.db2.gz	KVVWZGJFNYOJNB-UHFFFAOYSA-N	0	3	300.362	2.753	10	30		DFEEHN
NCc1ccc(NC=NC(=O)OCc2ccccc2)cc1F	ZINC000584660300	337378326	/nfs/dbraw/zinc/37/83/26/337378326.db2.gz	KAOFZFFKWDAXAO-UHFFFAOYSA-N	0	3	301.321	2.871	10	30		DFEEHN
C#CC[C@@H](N)c1cc(Cl)ccc1I	ZINC000236316002	398361739	/nfs/dbraw/zinc/36/17/39/398361739.db2.gz	UTFRAUCDAVUOTM-SNVBAGLBSA-N	0	3	305.546	2.968	10	30		DFEEHN
C#C[C@]1(O)CC[C@H]2N3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C	ZINC000004213152	181085253	/nfs/dbraw/zinc/08/52/53/181085253.db2.gz	NTHOJXSFNBUDMY-ZRNYENFQSA-N	0	3	311.425	2.921	10	30	in-man	DFEEHN
C=CCNC(=O)[C@@H](C)NCCc1ccc(Cl)cc1Cl	ZINC000020315888	182205867	/nfs/dbraw/zinc/20/58/67/182205867.db2.gz	QPYHSVNFIWGFCC-SNVBAGLBSA-N	0	3	301.217	2.816	10	30		DFEEHN
CCN(C[C@H](C)C#N)[C@@H](CN)c1ccccc1Br	ZINC000043093239	183335737	/nfs/dbraw/zinc/33/57/37/183335737.db2.gz	RTBQLNVLBGPOPV-RISCZKNCSA-N	0	3	310.239	2.930	10	30		DFEEHN
N#CCCN([C@@H](CN)c1cccc(Br)c1)C1CC1	ZINC000043021816	183329758	/nfs/dbraw/zinc/32/97/58/183329758.db2.gz	BDSJDTPEPYGWSU-AWEZNQCLSA-N	0	3	308.223	2.827	10	30		DFEEHN
COc1ccccc1/C=[N+](\[O-])[C@@H]1SC(=S)N(C)C1(C)C	ZINC000146180732	426258615	/nfs/dbraw/zinc/25/86/15/426258615.db2.gz	RUBSBXOFTBLGDG-DZZSIBQASA-N	0	3	311.452	2.584	10	30		DFEEHN
CC(C)(C)c1ccc(OC(=O)C2CCN(C=NN)CC2)cc1	ZINC000255003966	427232730	/nfs/dbraw/zinc/23/27/30/427232730.db2.gz	HTXXRDJANHPKDM-UHFFFAOYSA-N	0	3	303.406	2.504	10	30		DFEEHN
O=C(N[C@@H]1CCN(C2CC2)C1)N[C@@H]1CCCc2c(O)cccc21	ZINC000330108371	336114125	/nfs/dbraw/zinc/11/41/25/336114125.db2.gz	NOTAWXOMVOZJHC-MLGOLLRUSA-N	0	3	315.417	2.510	10	30		DFEEHN
C#CC[C@@H](N)c1ncc(Br)cc1Br	ZINC000133290841	398860848	/nfs/dbraw/zinc/86/08/48/398860848.db2.gz	BBYWAODWELKLIU-MRVPVSSYSA-N	0	3	303.985	2.630	10	30		DFEEHN
COc1ccccc1/C=[N+](\[O-])[C@H]1SC(=S)N(C)C1(C)C	ZINC000146181123	426258673	/nfs/dbraw/zinc/25/86/73/426258673.db2.gz	RUBSBXOFTBLGDG-PFSWGADMSA-N	0	3	311.452	2.584	10	30		DFEEHN
COc1cc(CC[NH2+]Cc2ccccc2[O-])c(OC)cc1C#N	ZINC000098210306	426480440	/nfs/dbraw/zinc/48/04/40/426480440.db2.gz	VWEDZTZAXHMZIL-UHFFFAOYSA-N	0	3	312.369	2.613	10	30	in-vitro	DFEEHN
N#CCCN([C@H](CN)c1cccc(Br)c1)C1CC1	ZINC000043021815	183329869	/nfs/dbraw/zinc/32/98/69/183329869.db2.gz	BDSJDTPEPYGWSU-CQSZACIVSA-N	0	3	308.223	2.827	10	30		DFEEHN
CC(C)(C)OC(=O)NCCN1CC[C@@H](c2ccc(C#N)cc2)C1	ZINC000616622947	399490926	/nfs/dbraw/zinc/49/09/26/399490926.db2.gz	ANFSKPLLXWHJRX-MRXNPFEDSA-N	0	3	315.417	2.872	10	30		DFEEHN
C=CCC(=O)N(CCc1ccccc1)CC1CCN(C)CC1	ZINC000012075184	257263532	/nfs/dbraw/zinc/26/35/32/257263532.db2.gz	DTQZIFGQTGGKLN-UHFFFAOYSA-N	0	3	300.446	2.976	10	30		DFEEHN
CC[C@H](CCN(CC)CC)NC1=CC(=O)C(=O)c2ccccc21	ZINC000584614534	337372655	/nfs/dbraw/zinc/37/26/55/337372655.db2.gz	BHBNAVVHQCXGSD-CQSZACIVSA-N	0	3	314.429	2.893	10	30		DFEEHN
CCN(C[C@H](C)C#N)[C@@H](CN)c1cccc(Br)c1	ZINC000043021665	183330106	/nfs/dbraw/zinc/33/01/06/183330106.db2.gz	ZWXRFINCUCGGTC-RISCZKNCSA-N	0	3	310.239	2.930	10	30		DFEEHN
C=CCN(CC=C)[C@@H]1C[C@@H](OCc2ccc(OC)cc2)C[C@@H]1O	ZINC000584603378	337371211	/nfs/dbraw/zinc/37/12/11/337371211.db2.gz	RMCMXHNMOXLSHF-QRVBRYPASA-N	0	3	317.429	2.778	10	30		DFEEHN
Cc1ncc2c(c1-c1noc(-c3cccc(C#N)c3)n1)CCNC2	ZINC000020351315	182210458	/nfs/dbraw/zinc/21/04/58/182210458.db2.gz	JADFSDMKFOEBMA-UHFFFAOYSA-N	0	3	317.352	2.624	10	30		DFEEHN
C[C@H](CC(=O)NCCN1CCCCCC1)N1CCCCC1=O	ZINC000329946804	336098330	/nfs/dbraw/zinc/09/83/30/336098330.db2.gz	GQARVDCMAWEWCD-OAHLLOKOSA-N	0	3	309.454	2.610	10	30		DFEEHN
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1N[C@H]1CCC[C@H](C#N)C1	ZINC000333618988	336207378	/nfs/dbraw/zinc/20/73/78/336207378.db2.gz	IEDDNVLXCKALKG-JKQORVJESA-N	0	3	302.422	2.539	10	30		DFEEHN
N#Cc1ccc2[nH]c([C@H]3CCN(Cc4ccccn4)C3)nc2c1	ZINC000035446859	425844206	/nfs/dbraw/zinc/84/42/06/425844206.db2.gz	MLFZNJFBVZFCTJ-AWEZNQCLSA-N	0	3	303.369	2.819	10	30		DFEEHN
C=C(C)CN1CCC(NC(=O)C[C@H](C)N2CCCCC2=O)CC1	ZINC000328764048	334752867	/nfs/dbraw/zinc/75/28/67/334752867.db2.gz	OPCUDNIKYVNDJD-HNNXBMFYSA-N	0	3	321.465	2.775	10	30		DFEEHN
CN1CCN(C=Nc2sc3c(c2C#N)CCCCC3)CC1	ZINC000254698830	427222482	/nfs/dbraw/zinc/22/24/82/427222482.db2.gz	FCMGAQVDVZZVMS-UHFFFAOYSA-N	0	3	302.447	2.796	10	30		DFEEHN
CC(C)(C)OC(=O)NCCN1CC[C@H](c2ccc(C#N)cc2)C1	ZINC000616611115	399489084	/nfs/dbraw/zinc/48/90/84/399489084.db2.gz	ANFSKPLLXWHJRX-INIZCTEOSA-N	0	3	315.417	2.872	10	30		DFEEHN
N/C(CCN(Cc1ccc(Br)cc1)C1CC1)=N/O	ZINC000042531550	183282274	/nfs/dbraw/zinc/28/22/74/183282274.db2.gz	SQTFEYAPOUQOMV-UHFFFAOYSA-N	0	3	312.211	2.550	10	30		DFEEHN
N#CCCN([C@H](CN)c1ccc(Br)cc1)C1CC1	ZINC000042955416	183321277	/nfs/dbraw/zinc/32/12/77/183321277.db2.gz	KTRSDUGBCRDCHH-CQSZACIVSA-N	0	3	308.223	2.827	10	30		DFEEHN
N#CCCN([C@H](CN)c1ccccc1Br)C1CC1	ZINC000043093406	183337007	/nfs/dbraw/zinc/33/70/07/183337007.db2.gz	GPUZSYSBECRXGI-CQSZACIVSA-N	0	3	308.223	2.827	10	30		DFEEHN
CCN(Cc1ccc(Br)cc1)C[C@H](C)/C(N)=N/O	ZINC000042445032	183270918	/nfs/dbraw/zinc/27/09/18/183270918.db2.gz	RWPGVDAXUJWOPG-JTQLQIEISA-N	0	3	314.227	2.654	10	30		DFEEHN
CCN1CCC(Oc2ncc(-c3ccc(C#N)cc3)cn2)CC1	ZINC000090459520	185297751	/nfs/dbraw/zinc/29/77/51/185297751.db2.gz	NZHVJPBBHJIWKI-UHFFFAOYSA-N	0	3	308.385	2.878	10	30		DFEEHN
CCN(Cc1cccc(Br)c1)C[C@H](C)/C(N)=N/O	ZINC000042444987	183270884	/nfs/dbraw/zinc/27/08/84/183270884.db2.gz	GXZPRAHKBFOXBW-JTQLQIEISA-N	0	3	314.227	2.654	10	30		DFEEHN
N#Cc1cnc(Nc2cc(NC3CCCCC3)c(N)cn2)cn1	ZINC000098178652	426480310	/nfs/dbraw/zinc/48/03/10/426480310.db2.gz	KEVSIAPRHSSKNM-UHFFFAOYSA-N	0	3	309.377	2.814	10	30		DFEEHN
COc1ccc(CNC(=O)C2CCN([C@@H]3CCOC3)CC2)cc1	ZINC000329160791	335947185	/nfs/dbraw/zinc/94/71/85/335947185.db2.gz	DXGSHTLSUYWCMP-MRXNPFEDSA-N	0	3	318.417	2.653	10	30		DFEEHN
CCC[C@H](C)NC(=O)[C@@H]1CCCN([C@H]2CCN(C3CC3)C2=O)C1	ZINC000330158369	336119125	/nfs/dbraw/zinc/11/91/25/336119125.db2.gz	QALMPFSVAMWBJO-LZWOXQAQSA-N	0	3	321.465	2.607	10	30		DFEEHN
C#CCN(C)[C@@H](CC=C)Cc1cc(OC)c(OC)c(OC)c1	ZINC000584594884	337374006	/nfs/dbraw/zinc/37/40/06/337374006.db2.gz	AIZCYGKYAAZOSX-HNNXBMFYSA-N	0	3	303.402	2.765	10	30		DFEEHN
CC(C)N(CC/C(N)=N/O)Cc1ccc(Br)cc1	ZINC000042529113	183281080	/nfs/dbraw/zinc/28/10/80/183281080.db2.gz	MGASAMTWFLJGCF-UHFFFAOYSA-N	0	3	314.227	2.796	10	30		DFEEHN
CC(C)N(CC/C(N)=N/O)Cc1cccc(Br)c1	ZINC000042529056	183281137	/nfs/dbraw/zinc/28/11/37/183281137.db2.gz	JBEBLFNAIPPJKQ-UHFFFAOYSA-N	0	3	314.227	2.796	10	30		DFEEHN
CCCc1cc(N2CCNCC2)n2c3ccccc3nc2c1C#N	ZINC000005799380	134473246	/nfs/dbraw/zinc/47/32/46/134473246.db2.gz	BISYAZDWWPTGNX-UHFFFAOYSA-N	0	3	319.412	2.721	10	30		DFEEHN
N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccccc1	ZINC000014962105	425775450	/nfs/dbraw/zinc/77/54/50/425775450.db2.gz	WVLDNAVUCUAGDP-UHFFFAOYSA-N	0	3	318.380	2.622	10	30	in-vivo	DFEEHN
C[C@@H](CC(=O)NCCN1CCCCCC1)N1CCCCC1=O	ZINC000329946802	336098315	/nfs/dbraw/zinc/09/83/15/336098315.db2.gz	GQARVDCMAWEWCD-HNNXBMFYSA-N	0	3	309.454	2.610	10	30		DFEEHN
CCN(C[C@@H](C)C#N)[C@@H](CN)c1ccccc1Br	ZINC000043093237	183335590	/nfs/dbraw/zinc/33/55/90/183335590.db2.gz	RTBQLNVLBGPOPV-FZMZJTMJSA-N	0	3	310.239	2.930	10	30		DFEEHN
C[C@H](CC(=O)NCCN1CCCC[C@H]1C)N1CCCCC1=O	ZINC000329949340	336098640	/nfs/dbraw/zinc/09/86/40/336098640.db2.gz	ZWDOZWISONEKQU-HUUCEWRRSA-N	0	3	309.454	2.608	10	30		DFEEHN
O=C(N[C@@H]1CCN(C2CC2)C1)N[C@H]1CCCc2c(O)cccc21	ZINC000330108372	336114129	/nfs/dbraw/zinc/11/41/29/336114129.db2.gz	NOTAWXOMVOZJHC-WBMJQRKESA-N	0	3	315.417	2.510	10	30		DFEEHN
O=C(NC1CC(N2CCCCC2)C1)c1ncoc1[C@H]1CCCO1	ZINC000330110173	336114437	/nfs/dbraw/zinc/11/44/37/336114437.db2.gz	QFOQAOFKMQFOHV-JXQTWKCFSA-N	0	3	319.405	2.848	10	30		DFEEHN
CC[C@H](C/C(N)=N/O)N(C)Cc1cc(Br)cs1	ZINC000042399481	183264677	/nfs/dbraw/zinc/26/46/77/183264677.db2.gz	YJLMQEABQYNPMS-SECBINFHSA-N	0	3	320.256	2.858	10	30		DFEEHN
CCN(C[C@@H](C)C#N)[C@@H](CN)c1cccc(Br)c1	ZINC000043021663	183329486	/nfs/dbraw/zinc/32/94/86/183329486.db2.gz	ZWXRFINCUCGGTC-FZMZJTMJSA-N	0	3	310.239	2.930	10	30		DFEEHN
N#Cc1cccc(CN2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)c1	ZINC000503719542	257208687	/nfs/dbraw/zinc/20/86/87/257208687.db2.gz	NFRRUPNZXLMRLU-PMACEKPBSA-N	0	3	318.424	2.802	10	30		DFEEHN
O=C(NC1CC1)[C@H](O)C1CCN([C@@H]2C[C@H]2c2ccccc2)CC1	ZINC000329796504	336082902	/nfs/dbraw/zinc/08/29/02/336082902.db2.gz	GZHOAVMKMLVDKW-RCCFBDPRSA-N	0	3	314.429	2.734	10	30		DFEEHN
C=CCN(CC=C)[C@@H]1C[C@@H](OCc2ccc(OC)cc2)C[C@H]1O	ZINC000584603375	337371148	/nfs/dbraw/zinc/37/11/48/337371148.db2.gz	RMCMXHNMOXLSHF-GUDVDZBRSA-N	0	3	317.429	2.778	10	30		DFEEHN
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1N[C@@H]1CCC[C@@H](C#N)C1	ZINC000333618986	336207398	/nfs/dbraw/zinc/20/73/98/336207398.db2.gz	IEDDNVLXCKALKG-AIANPOQGSA-N	0	3	302.422	2.539	10	30		DFEEHN
C#CCN(C)[C@H](CC=C)Cc1cc(OC)c(OC)c(OC)c1	ZINC000584594887	337373946	/nfs/dbraw/zinc/37/39/46/337373946.db2.gz	AIZCYGKYAAZOSX-OAHLLOKOSA-N	0	3	303.402	2.765	10	30		DFEEHN
COCC1(C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)CC1	ZINC000329436271	335976127	/nfs/dbraw/zinc/97/61/27/335976127.db2.gz	LWKHGTOFDYNDFK-UHFFFAOYSA-N	0	3	319.405	2.569	10	30		DFEEHN
COc1c(CNC(=O)[C@@H]2CCCN2C2CCCC2)c(C)nn1C	ZINC000329684877	336044473	/nfs/dbraw/zinc/04/44/73/336044473.db2.gz	YGSZBNRDXAQBQA-HNNXBMFYSA-N	0	3	320.437	2.601	10	30		DFEEHN
N#Cc1ccc(N2C[C@@]3(CC2=O)CCCCN3CC2CC2)cc1	ZINC000063527417	184284931	/nfs/dbraw/zinc/28/49/31/184284931.db2.gz	DUJHZQRUAVNMOA-IBGZPJMESA-N	0	3	309.413	2.930	10	30		DFEEHN
CCC[C@H](C)NC(=O)[C@@H]1CCCN([C@@H]2CCN(C3CC3)C2=O)C1	ZINC000330158371	336119149	/nfs/dbraw/zinc/11/91/49/336119149.db2.gz	QALMPFSVAMWBJO-SQWLQELKSA-N	0	3	321.465	2.607	10	30		DFEEHN
COc1ccccc1N1CCN(C2CCC(=NO)CC2)CC1	ZINC000584601495	337370895	/nfs/dbraw/zinc/37/08/95/337370895.db2.gz	XUUQYQDZTRLQDC-UHFFFAOYSA-N	0	3	303.406	2.590	10	30		DFEEHN
COc1ccc(COc2ccc(/C=[N+](/C)[O-])cc2OC)cc1	ZINC000138576543	398879143	/nfs/dbraw/zinc/87/91/43/398879143.db2.gz	KUKYHWMXENURRQ-WQRHYEAKSA-N	0	3	302.350	2.733	10	30		DFEEHN
O=C(NC1CC1)[C@H](O)C1CCN([C@@H]2C[C@@H]2c2ccccc2)CC1	ZINC000329796500	336082933	/nfs/dbraw/zinc/08/29/33/336082933.db2.gz	GZHOAVMKMLVDKW-KZNAEPCWSA-N	0	3	314.429	2.734	10	30		DFEEHN
Cc1ccc(N=CN(C)C)cc1S(=O)(=O)N1CCCCCC1	ZINC000606347805	399056392	/nfs/dbraw/zinc/05/63/92/399056392.db2.gz	QCZSVUGDWWVGKK-UHFFFAOYSA-N	0	3	323.462	2.781	10	30		DFEEHN
CCN(C[C@H](C)C#N)[C@@H](CN)c1ccc(Br)cc1	ZINC000042955151	183322423	/nfs/dbraw/zinc/32/24/23/183322423.db2.gz	IOSDEJYTJHXQCV-RISCZKNCSA-N	0	3	310.239	2.930	10	30		DFEEHN
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1N[C@H]1CCC[C@@H](C#N)C1	ZINC000333618985	336207383	/nfs/dbraw/zinc/20/73/83/336207383.db2.gz	IEDDNVLXCKALKG-AESZEHBQSA-N	0	3	302.422	2.539	10	30		DFEEHN
CCN(CC)CCCCNC1=CC(=O)C(=O)c2ccccc21	ZINC000140748464	398891975	/nfs/dbraw/zinc/89/19/75/398891975.db2.gz	KCNOZVWMCIYCLV-UHFFFAOYSA-N	0	3	300.402	2.505	10	30		DFEEHN
CC[C@@H](C/C(N)=N/O)N(C)Cc1cc(Br)cs1	ZINC000042399477	183264274	/nfs/dbraw/zinc/26/42/74/183264274.db2.gz	YJLMQEABQYNPMS-VIFPVBQESA-N	0	3	320.256	2.858	10	30		DFEEHN
N#CCCN([C@@H](CN)c1ccc(Br)cc1)C1CC1	ZINC000042955420	183322445	/nfs/dbraw/zinc/32/24/45/183322445.db2.gz	KTRSDUGBCRDCHH-AWEZNQCLSA-N	0	3	308.223	2.827	10	30		DFEEHN
N#Cc1cccc(CN2CC[C@@H]3[C@H]2CCN3Cc2cccnc2)c1	ZINC000503719543	257208784	/nfs/dbraw/zinc/20/87/84/257208784.db2.gz	NFRRUPNZXLMRLU-WOJBJXKFSA-N	0	3	318.424	2.802	10	30		DFEEHN
Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1N[C@@H]1CCC[C@H](C#N)C1	ZINC000333618987	336207393	/nfs/dbraw/zinc/20/73/93/336207393.db2.gz	IEDDNVLXCKALKG-IVSAIRAKSA-N	0	3	302.422	2.539	10	30		DFEEHN
C#CC[C@H](N)c1ncc(Br)cc1Br	ZINC000133290647	398860628	/nfs/dbraw/zinc/86/06/28/398860628.db2.gz	BBYWAODWELKLIU-QMMMGPOBSA-N	0	3	303.985	2.630	10	30		DFEEHN
C=C(Br)COc1cc2c(cc1CNCC)OCO2	ZINC000042874480	183316095	/nfs/dbraw/zinc/31/60/95/183316095.db2.gz	SPVBCFFWHYVWRR-UHFFFAOYSA-N	0	3	314.179	2.812	10	30		DFEEHN
CCN(C[C@@H](C)C#N)[C@@H](CN)c1ccc(Br)cc1	ZINC000042955148	183322150	/nfs/dbraw/zinc/32/21/50/183322150.db2.gz	IOSDEJYTJHXQCV-FZMZJTMJSA-N	0	3	310.239	2.930	10	30		DFEEHN
N#Cc1ccc(N2C[C@]3(CC2=O)CCCCN3CC2CC2)cc1	ZINC000063527416	184285218	/nfs/dbraw/zinc/28/52/18/184285218.db2.gz	DUJHZQRUAVNMOA-LJQANCHMSA-N	0	3	309.413	2.930	10	30		DFEEHN
C=CCOCc1cc([N+](=O)[O-])ccc1OCCN1CCCC1	ZINC000095635507	426374225	/nfs/dbraw/zinc/37/42/25/426374225.db2.gz	GQBKXZRZSDLTDI-UHFFFAOYSA-N	0	3	306.362	2.772	10	30		DFEEHN
CN(C)[C@]1(CNC(=O)C[C@H]2CCCCC(=O)N2)CCSC1	ZINC000328639589	334745204	/nfs/dbraw/zinc/74/52/04/334745204.db2.gz	DTQZRTSBXBUGDA-DOMZBBRYSA-N	0	3	313.467	2.669	10	30		DFEEHN
C=CCN(CC=C)[C@@H]1C[C@H](OCc2ccc(OC)cc2)C[C@H]1O	ZINC000584603376	337371163	/nfs/dbraw/zinc/37/11/63/337371163.db2.gz	RMCMXHNMOXLSHF-IPMKNSEASA-N	0	3	317.429	2.778	10	30		DFEEHN
C=CCN(CC=C)[C@@H]1C[C@H](OCc2ccc(OC)cc2)C[C@@H]1O	ZINC000584603377	337371204	/nfs/dbraw/zinc/37/12/04/337371204.db2.gz	RMCMXHNMOXLSHF-OTWHNJEPSA-N	0	3	317.429	2.778	10	30		DFEEHN
C[C@@H](CCN(CCCC#N)Cc1ccccc1)OS(C)(=O)=O	ZINC000034533333	398548585	/nfs/dbraw/zinc/54/85/85/398548585.db2.gz	UISVMMLMWIMNNG-HNNXBMFYSA-N	0	3	324.446	2.547	10	30		DFEEHN
COc1ccccc1/C=[N+](\[O-])[C@H]1N(C)C(=S)SC1(C)C	ZINC000142936272	398900258	/nfs/dbraw/zinc/90/02/58/398900258.db2.gz	OCOKOWAPTMOWAW-DZZSIBQASA-N	0	3	311.452	2.584	10	30		DFEEHN
CCN(Cc1ccc(Br)cc1)C[C@@H](C)/C(N)=N/O	ZINC000042445030	183271005	/nfs/dbraw/zinc/27/10/05/183271005.db2.gz	RWPGVDAXUJWOPG-SNVBAGLBSA-N	0	3	314.227	2.654	10	30		DFEEHN
N#Cc1ncccc1COc1c(Br)cccc1CN	ZINC000061656642	184181358	/nfs/dbraw/zinc/18/13/58/184181358.db2.gz	NIDCZGARBLZJFH-UHFFFAOYSA-N	0	3	318.174	2.753	10	30		DFEEHN
CC[C@@H](CCN(CC)CC)NC1=CC(=O)C(=O)c2ccccc21	ZINC000584614533	337372648	/nfs/dbraw/zinc/37/26/48/337372648.db2.gz	BHBNAVVHQCXGSD-AWEZNQCLSA-N	0	3	314.429	2.893	10	30		DFEEHN
CN(C)CCNc1oc(COc2ccccc2Cl)nc1C#N	ZINC000006637692	181363797	/nfs/dbraw/zinc/36/37/97/181363797.db2.gz	YUGFFQQWLVJCBX-UHFFFAOYSA-N	0	3	320.780	2.752	10	30		DFEEHN
C#CC[C@H](N)c1cc(Cl)ccc1I	ZINC000236304974	398361857	/nfs/dbraw/zinc/36/18/57/398361857.db2.gz	UTFRAUCDAVUOTM-JTQLQIEISA-N	0	3	305.546	2.968	10	30		DFEEHN
C[C@H](CCN(CCCC#N)Cc1ccccc1)OS(C)(=O)=O	ZINC000034533334	398548853	/nfs/dbraw/zinc/54/88/53/398548853.db2.gz	UISVMMLMWIMNNG-OAHLLOKOSA-N	0	3	324.446	2.547	10	30		DFEEHN
CCN(CC)CCN[C@H](C#N)c1ccc(Br)cc1	ZINC000037941011	182940512	/nfs/dbraw/zinc/94/05/12/182940512.db2.gz	MTNDSVNMXPTKBJ-CQSZACIVSA-N	0	3	310.239	2.945	10	30		DFEEHN
N#CCCN([C@@H](CN)c1ccccc1Br)C1CC1	ZINC000043093408	183336810	/nfs/dbraw/zinc/33/68/10/183336810.db2.gz	GPUZSYSBECRXGI-AWEZNQCLSA-N	0	3	308.223	2.827	10	30		DFEEHN
C#CCCOc1c(Br)cccc1CNCCOC	ZINC000062733779	184251448	/nfs/dbraw/zinc/25/14/48/184251448.db2.gz	YYQOMUAXCYFATP-UHFFFAOYSA-N	0	3	312.207	2.587	10	30		DFEEHN
N#Cc1cccc(CN2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)c1	ZINC000247651304	257118539	/nfs/dbraw/zinc/11/85/39/257118539.db2.gz	NFRRUPNZXLMRLU-VQTJNVASSA-N	0	3	318.424	2.802	10	30		DFEEHN
C[C@@H](CC(=O)NCCN1CCCC[C@H]1C)N1CCCCC1=O	ZINC000329949339	336098738	/nfs/dbraw/zinc/09/87/38/336098738.db2.gz	ZWDOZWISONEKQU-CABCVRRESA-N	0	3	309.454	2.608	10	30		DFEEHN
C#CCNC(=O)[C@@H]1Cc2cn(C)c3cccc(c23)[C@H](CC(C)C)N1	ZINC000049171515	425878773	/nfs/dbraw/zinc/87/87/73/425878773.db2.gz	YICXQQNCOUVWGJ-IRXDYDNUSA-N	0	3	323.440	2.529	10	30		DFEEHN
O=C(NC1CC(N2CCCCC2)C1)c1ncoc1[C@@H]1CCCO1	ZINC000330110174	336114247	/nfs/dbraw/zinc/11/42/47/336114247.db2.gz	QFOQAOFKMQFOHV-RUXDESIVSA-N	0	3	319.405	2.848	10	30		DFEEHN
C=CCNC(=O)[C@H](C)NCCc1ccc(Cl)cc1Cl	ZINC000020315893	182205873	/nfs/dbraw/zinc/20/58/73/182205873.db2.gz	QPYHSVNFIWGFCC-JTQLQIEISA-N	0	3	301.217	2.816	10	30		DFEEHN
CCN(Cc1cccc(Br)c1)C[C@@H](C)/C(N)=N/O	ZINC000042444985	183271075	/nfs/dbraw/zinc/27/10/75/183271075.db2.gz	GXZPRAHKBFOXBW-SNVBAGLBSA-N	0	3	314.227	2.654	10	30		DFEEHN
COc1c(CNC(=O)[C@H]2CCCN2C2CCCC2)c(C)nn1C	ZINC000329684879	336044468	/nfs/dbraw/zinc/04/44/68/336044468.db2.gz	YGSZBNRDXAQBQA-OAHLLOKOSA-N	0	3	320.437	2.601	10	30		DFEEHN
Cc1nc([C@H](C)NC(=O)N2CCC[C@H]2Cn2ccnc2)cs1	ZINC000330255125	336130502	/nfs/dbraw/zinc/13/05/02/336130502.db2.gz	PMCNDCHPPNXYLN-AAEUAGOBSA-N	0	3	319.434	2.788	10	30		DFEEHN