smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CC#N	ZINC000005549752	204139326	/nfs/dbraw/zinc/13/93/26/204139326.db2.gz	XXITWLIIUOXLSG-ZDUSSCGKSA-N	-1	0	384.411	2.208	1	30		GEEFRM
CCOC(=O)c1cccc(N=NC2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1	ZINC000040466318	205064860	/nfs/dbraw/zinc/06/48/60/205064860.db2.gz	XEGVSDNFRQJBOF-WKOREQJTSA-N	-1	0	384.392	2.289	1	30		GEEFRM
CCCCC/C=C/C1=C(COC(C)=O)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)[O-])C1=O	ZINC000059046815	205178939	/nfs/dbraw/zinc/17/89/39/205178939.db2.gz	FUWUXINGPGJNLY-XCWDVTCQSA-N	-1	0	392.448	2.485	1	30		GEEFRM
O=CCN1c2ccccc2C(c2ccccc2)=N[C@H]([N-]C(=O)C(F)(F)F)C1=O	ZINC000073129403	205355607	/nfs/dbraw/zinc/35/56/07/205355607.db2.gz	WXFGDIZWAJWLMO-MRXNPFEDSA-N	-1	0	389.333	2.074	1	30		GEEFRM
CC[C@H](C)[C@@H](S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)[O-]	ZINC000026576327	581093816	/nfs/dbraw/zinc/09/38/16/581093816.db2.gz	CNBLRHGKXWVHOC-PWXKEOIMSA-N	-1	0	378.494	2.264	1	30		GEEFRM
Cc1cc(C)n2nc(C(=O)[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)nc2n1	ZINC000048613682	205124088	/nfs/dbraw/zinc/12/40/88/205124088.db2.gz	KFGONAICQPRBJZ-UHFFFAOYSA-N	-1	0	399.354	2.453	1	30		GEEFRM
C[C@H]1CO[C@H]2C(CNc3ccc(F)cc3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000053006688	205134819	/nfs/dbraw/zinc/13/48/19/205134819.db2.gz	AOMKDTVEXDTWBN-NFSSXHDISA-N	-1	0	388.370	2.410	1	30		GEEFRM
CC(NNc1ccc([N+](=O)[O-])cc1)=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000103235918	533415695	/nfs/dbraw/zinc/41/56/95/533415695.db2.gz	ARLKCVZAUWMKAF-PZUDMAOCSA-N	-1	0	381.348	2.282	1	30		GEEFRM
CCO[C@H]1C2=C(C(=O)C(=O)C([C@@H](C)CO)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O	ZINC000095913326	291114391	/nfs/dbraw/zinc/11/43/91/291114391.db2.gz	RKFLDMZOLRTDIZ-QXOWTWAZSA-N	-1	0	392.492	2.488	1	30	biogenic,in-vitro	GEEFRM
C[C@@H](c1ccc(N)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735681	204511039	/nfs/dbraw/zinc/51/10/39/204511039.db2.gz	VMXQREUHMZHIOB-RZAIGCCYSA-N	-1	0	388.489	2.436	1	30		GEEFRM
Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)[O-])cc(C)c1C	ZINC000026670867	204846310	/nfs/dbraw/zinc/84/63/10/204846310.db2.gz	UFPLERWMTNOCHU-OAHLLOKOSA-N	-1	0	377.418	2.335	1	30		GEEFRM
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000028227246	581093830	/nfs/dbraw/zinc/09/38/30/581093830.db2.gz	JHCMKBIVEGOTFQ-OJLVUWQFSA-N	-1	0	378.494	2.264	1	30		GEEFRM
CCCCCCCCn1c2nc(=O)[n-]c(=O)c-2cc2c1C(=O)C(OC)=CC2=O	ZINC000038152105	205035554	/nfs/dbraw/zinc/03/55/54/205035554.db2.gz	MNXYZJXZSDQWRY-UHFFFAOYSA-N	-1	0	385.420	2.306	1	30		GEEFRM
CNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073195936	209111177	/nfs/dbraw/zinc/11/11/77/209111177.db2.gz	VLGHTYVIOYXSQA-UHFFFAOYSA-N	-1	0	393.848	2.420	1	30		GEEFRM
COc1ccc(C#CCCC(=O)[O-])cc1Cc1cnc2nc(N)nc(N)c2c1C	ZINC000013646372	206247294	/nfs/dbraw/zinc/24/72/94/206247294.db2.gz	ODQMECXEXHILDP-UHFFFAOYSA-N	-1	0	391.431	2.313	1	30		GEEFRM
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000028227249	207335926	/nfs/dbraw/zinc/33/59/26/207335926.db2.gz	JHCMKBIVEGOTFQ-OEAJRASXSA-N	-1	0	378.494	2.264	1	30		GEEFRM
CN(C)S(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073195779	209110589	/nfs/dbraw/zinc/11/05/89/209110589.db2.gz	BGXIJYBYZGWGMZ-UHFFFAOYSA-N	-1	0	393.848	2.454	1	30		GEEFRM
CC[C@H](C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS)C(=O)[O-]	ZINC000027437260	207326346	/nfs/dbraw/zinc/32/63/46/207326346.db2.gz	DNRUNTZPQDEDAQ-BPUTZDHNSA-N	-1	0	380.510	2.039	1	30		GEEFRM
CCOC(=O)c1cnc2n(c1=O)[C@@H](C)CCC2=CNc1cccc(C(=O)[O-])c1	ZINC000028252225	207337308	/nfs/dbraw/zinc/33/73/08/207337308.db2.gz	SRKCNEXSBUTNJF-SQWLXVSWSA-N	-1	0	383.404	2.360	1	30		GEEFRM
CCOC(=O)c1cnc2n(c1=O)[C@H](C)CCC2=CNc1ccccc1C(=O)[O-]	ZINC000028251647	207337385	/nfs/dbraw/zinc/33/73/85/207337385.db2.gz	QTLCCFFRZIXQDQ-FZTAQKCPSA-N	-1	0	383.404	2.360	1	30		GEEFRM
CC(NNc1ccc([N+](=O)[O-])cc1)=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000103235920	533416125	/nfs/dbraw/zinc/41/61/25/533416125.db2.gz	ARLKCVZAUWMKAF-BBJIBYMTSA-N	-1	0	381.348	2.282	1	30		GEEFRM
CCOC(=O)c1cnc2n(c1=O)[C@H](C)CCC2=CNc1ccc(C(=O)[O-])cc1	ZINC000028251598	207337231	/nfs/dbraw/zinc/33/72/31/207337231.db2.gz	OUKBVEVPRYPYJH-FZTAQKCPSA-N	-1	0	383.404	2.360	1	30		GEEFRM
CC(C)[C@@H](C(=O)[O-])N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	ZINC000013745880	206997810	/nfs/dbraw/zinc/99/78/10/206997810.db2.gz	STLFIQDZVTXJSB-ULQDDVLXSA-N	-1	0	392.521	2.134	1	30		GEEFRM
O=NC(=NS(=O)([O-])=c1cccc2s[nH]nc1-2)Nc1ccc(Cl)cc1	ZINC000026379037	207312690	/nfs/dbraw/zinc/31/26/90/207312690.db2.gz	RGGVGXAVELXFOH-UHFFFAOYSA-N	-1	0	383.842	2.480	1	30		GEEFRM
CC[C@H](C)[C@H](S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)[O-]	ZINC000013756704	581093756	/nfs/dbraw/zinc/09/37/56/581093756.db2.gz	CNBLRHGKXWVHOC-GUSZCTEKSA-N	-1	0	378.494	2.264	1	30		GEEFRM
C=CCC1=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)[O-]	ZINC000072104788	209110417	/nfs/dbraw/zinc/11/04/17/209110417.db2.gz	LHGICBRRMGEZTJ-SIXWZSSISA-N	-1	0	376.430	2.189	1	30		GEEFRM
N#Cc1ccc(NC(=O)NCC(=O)Nc2ccc3[nH]c(C(=O)[O-])cc3c2)cc1	ZINC000095576884	208234918	/nfs/dbraw/zinc/23/49/18/208234918.db2.gz	JJUGCFZRWODUIE-UHFFFAOYSA-N	-1	0	377.360	2.498	1	30		GEEFRM
C=CCn1c([O-])c(CC)c(=O)nc1SCC(=O)Nc1ccccc1OC	ZINC000101719752	209140689	/nfs/dbraw/zinc/14/06/89/209140689.db2.gz	IWOQMZNYEZABMG-UHFFFAOYSA-N	-1	0	375.450	2.437	3	30	aggregator	GEEFRM
C=C1C[C@](Cn2nc(C)c(=O)[n-]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O	ZINC000103282165	209142231	/nfs/dbraw/zinc/14/22/31/209142231.db2.gz	ACFZVZBBXLGRFP-QFIPXVFZSA-N	-1	0	389.411	2.306	1	30		GEEFRM
C#CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c([O-])c2ccccc21	ZINC000101035798	209138987	/nfs/dbraw/zinc/13/89/87/209138987.db2.gz	UBFCDOBDOWHJJR-UHFFFAOYSA-N	-1	0	393.424	2.291	1	30		GEEFRM
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N(CC(=O)[O-])c1ccccc1	ZINC000029472502	210547743	/nfs/dbraw/zinc/54/77/43/210547743.db2.gz	SSFFBSQJBLDEMQ-YOEHRIQHSA-N	-1	0	386.473	2.150	1	30		GEEFRM
CCOC(=O)c1cnc2n(c1=O)[C@@H](C)CCC2=CNc1ccc(C(=O)[O-])cc1	ZINC000028251607	210524363	/nfs/dbraw/zinc/52/43/63/210524363.db2.gz	OUKBVEVPRYPYJH-SQWLXVSWSA-N	-1	0	383.404	2.360	1	30		GEEFRM
C[C@@H](c1ccc(N)cc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735686	210086606	/nfs/dbraw/zinc/08/66/06/210086606.db2.gz	VMXQREUHMZHIOB-IGNZVWTISA-N	-1	0	388.489	2.436	1	30		GEEFRM
C=CCOC(=O)N[C@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1CO	ZINC000013906488	209165900	/nfs/dbraw/zinc/16/59/00/209165900.db2.gz	ODCPEDOCLZAFRH-MRXNPFEDSA-N	-1	0	387.388	2.036	1	30		GEEFRM
COC(=O)C(=CC1=C(C(=O)[O-])[C@]23CCCC(C)(C)[C@@H]2[C@@H](OC3=O)C1=O)C(C)C	ZINC000014688406	571719849	/nfs/dbraw/zinc/71/98/49/571719849.db2.gz	CAXSJVGHYYBJKT-IQDOLQCDSA-N	-1	0	390.432	2.444	1	30	endogenous,in-man	GEEFRM
O=C([O-])CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCCC12CCC2	ZINC000013782741	210090517	/nfs/dbraw/zinc/09/05/17/210090517.db2.gz	MZNROXFBCJXDPN-HOTGVXAUSA-N	-1	0	390.505	2.032	1	30		GEEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1C#N	ZINC000001541607	209168651	/nfs/dbraw/zinc/16/86/51/209168651.db2.gz	JXJHJWANYCJDHZ-INIZCTEOSA-N	-1	0	382.372	2.415	1	30		GEEFRM
COC(=O)c1cccc2c1/C(=N/[O-])C(=O)N2Cc1cc(F)cc2c1OCOC2	ZINC000043079475	221946393	/nfs/dbraw/zinc/94/63/93/221946393.db2.gz	OGDKOHXZXBRMFK-PGMHBOJBSA-N	-1	0	386.335	2.204	1	30		GEEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)c2cccc(F)c2)nc1	ZINC000061930754	222064476	/nfs/dbraw/zinc/06/44/76/222064476.db2.gz	MSJMFJOBLJJQHJ-SFHVURJKSA-N	-1	0	391.424	2.479	3	30		GEEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)c2cccc(F)c2)nc1	ZINC000061930756	222064790	/nfs/dbraw/zinc/06/47/90/222064790.db2.gz	MSJMFJOBLJJQHJ-GOSISDBHSA-N	-1	0	391.424	2.479	3	30		GEEFRM
CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3ccccc3C#N)[n-]c12	ZINC000095592065	222358513	/nfs/dbraw/zinc/35/85/13/222358513.db2.gz	SDSBJTVHCYRVOW-UHFFFAOYSA-N	-1	0	382.401	2.436	1	30		GEEFRM
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)[O-]	ZINC000013885988	212098362	/nfs/dbraw/zinc/09/83/62/212098362.db2.gz	FXJQOZIESQSYJF-PRGIGQOESA-N	-1	0	378.465	2.123	1	30		GEEFRM
O=C([O-])[C@@H]1CCC[C@@H]2CCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N21	ZINC000011688416	221122142	/nfs/dbraw/zinc/12/21/42/221122142.db2.gz	CFRAYRSPNYPQEU-QAETUUGQSA-N	-1	0	390.505	2.031	1	30		GEEFRM
CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)[O-]	ZINC000013745886	221287195	/nfs/dbraw/zinc/28/71/95/221287195.db2.gz	IPIKNZJLIRMPFR-ULQDDVLXSA-N	-1	0	392.521	2.278	1	30		GEEFRM
C[C@H]1CO[C@@H]2C(CNc3ccc(F)cc3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000053006687	222008056	/nfs/dbraw/zinc/00/80/56/222008056.db2.gz	AOMKDTVEXDTWBN-QCYICXJISA-N	-1	0	388.370	2.410	1	30		GEEFRM
CC(C)[C@@H]1C(=O)N([O-])C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000073165037	222268128	/nfs/dbraw/zinc/26/81/28/222268128.db2.gz	JVBFGGAYMSJQBZ-GOSISDBHSA-N	-1	0	388.445	2.127	1	30		GEEFRM
COc1ccc(C#CCCC(=O)[O-])c(Cc2cnc3nc(N)nc(N)c3c2C)c1	ZINC000013646380	212098941	/nfs/dbraw/zinc/09/89/41/212098941.db2.gz	HACRWTCDRTUFGC-UHFFFAOYSA-N	-1	0	391.431	2.313	1	30		GEEFRM
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)[O-]	ZINC000013885987	212098147	/nfs/dbraw/zinc/09/81/47/212098147.db2.gz	FXJQOZIESQSYJF-HUBHJKNPSA-N	-1	0	378.465	2.123	1	30		GEEFRM
CN(C)S(=O)(=O)c1ccc(N=Cc2c(=O)n(C)[n-]c2C(F)(F)F)cc1	ZINC000013597636	221277415	/nfs/dbraw/zinc/27/74/15/221277415.db2.gz	HLGBUOYFUXDVBK-QGMBQPNBSA-N	-1	0	376.360	2.145	1	30		GEEFRM
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1C(=O)[O-]	ZINC000027621785	221657303	/nfs/dbraw/zinc/65/73/03/221657303.db2.gz	OBFMOQKWCCECHT-YOEHRIQHSA-N	-1	0	376.453	2.259	1	30		GEEFRM
O=C([O-])Cc1sc(NN=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)nc1O	ZINC000013153973	527631988	/nfs/dbraw/zinc/63/19/88/527631988.db2.gz	MFOZQRIVAZORBG-KCXFFNSDSA-N	-1	0	388.361	2.251	1	30		GEEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc2ccccc2cc1CO	ZINC000001541608	212101368	/nfs/dbraw/zinc/10/13/68/212101368.db2.gz	ODCPEDOCLZAFRH-INIZCTEOSA-N	-1	0	387.388	2.036	1	30		GEEFRM
O=C([O-])CN1c2ccccc2CC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O	ZINC000029472886	221693930	/nfs/dbraw/zinc/69/39/30/221693930.db2.gz	TYXFDFMUHPWCDX-FUHWJXTLSA-N	-1	0	398.484	2.076	1	30		GEEFRM
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)O[C@@](C)(CC(=O)[O-])C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000095919041	291112862	/nfs/dbraw/zinc/11/28/62/291112862.db2.gz	YXXWAANBHORCBY-LYEASWTBSA-N	-1	0	392.404	2.089	1	30	biogenic,in-vitro	GEEFRM
O=CCN1c2ccccc2C(c2ccccc2)=N[C@@H]([N-]C(=O)C(F)(F)F)C1=O	ZINC000073129405	222267349	/nfs/dbraw/zinc/26/73/49/222267349.db2.gz	WXFGDIZWAJWLMO-INIZCTEOSA-N	-1	0	389.333	2.074	1	30		GEEFRM
C[C@@](CCc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O	ZINC000073295180	222269620	/nfs/dbraw/zinc/26/96/20/222269620.db2.gz	QDHNIKBABWMHQE-LJQANCHMSA-N	-1	0	391.445	2.293	1	30		GEEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2cccs2)C(=O)[O-])CCCC1	ZINC000013745100	581093471	/nfs/dbraw/zinc/09/34/71/581093471.db2.gz	TWCQSDVJQDHIPZ-KBPBESRZSA-N	-1	0	398.550	2.243	1	30		GEEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccsc2)C(=O)[O-])CCCC1	ZINC000013745102	581093499	/nfs/dbraw/zinc/09/34/99/581093499.db2.gz	TUWQAGCMBHOIOC-KBPBESRZSA-N	-1	0	398.550	2.243	1	30		GEEFRM