smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N[C@@H](CN2CCC(O)CC2)C(=O)N[C@H]1CN1CCC(O)CC1 ZINC000001561451 374237217 /nfs/dbraw/zinc/23/72/17/374237217.db2.gz YVWMOTCTCRWWFR-KBPBESRZSA-N 0 3 340.424 -2.117 40 0 EAABHN O=C1N[C@@H](CN2CCC(O)CC2)C(=O)N[C@@H]1CN1CCC(O)CC1 ZINC000001561452 374237736 /nfs/dbraw/zinc/23/77/36/374237736.db2.gz YVWMOTCTCRWWFR-OKILXGFUSA-N 0 3 340.424 -2.117 40 0 EAABHN O=C1N[C@H](CN2CCC(O)CC2)C(=O)N[C@@H]1CN1CCC(O)CC1 ZINC000001561454 374237830 /nfs/dbraw/zinc/23/78/30/374237830.db2.gz YVWMOTCTCRWWFR-ZIAGYGMSSA-N 0 3 340.424 -2.117 40 0 EAABHN CCS(=O)(=O)C1C(=O)N(C)[C@@H](S(=O)(=O)CC)C(=O)N1C ZINC000001563036 374237750 /nfs/dbraw/zinc/23/77/50/374237750.db2.gz AZPLFVZBLTWEMS-UWVGGRQHSA-N 0 3 326.396 -1.562 40 0 EAABHN CCS(=O)(=O)C1C(=O)N(C)[C@H](S(=O)(=O)CC)C(=O)N1C ZINC000001563039 374237144 /nfs/dbraw/zinc/23/71/44/374237144.db2.gz AZPLFVZBLTWEMS-NXEZZACHSA-N 0 3 326.396 -1.562 40 0 EAABHN C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000003798304 296202573 /nfs/dbraw/zinc/20/25/73/296202573.db2.gz LOGFVTREOLYCPF-WYUUTHIRSA-N 0 3 344.412 -1.616 40 0 EAABHN CN[C@@H](C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838818 210078781 /nfs/dbraw/zinc/07/87/81/210078781.db2.gz DVDCAXAGIGMXMF-XKLWRSMXSA-N 0 3 328.369 -2.879 40 0 biogenic,in-vitro EAABHN N=C(NO)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NO)c12 ZINC000005121301 210393049 /nfs/dbraw/zinc/39/30/49/210393049.db2.gz VDRNYDUPTSTUEE-FMRNTLLBSA-N 0 3 340.296 -1.852 40 0 in-vitro EAABHN N=C(NO)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=NO)c12 ZINC000005121301 210393046 /nfs/dbraw/zinc/39/30/46/210393046.db2.gz VDRNYDUPTSTUEE-FMRNTLLBSA-N 0 3 340.296 -1.852 40 0 in-vitro EAABHN O=C1N[C@H](CN2CCC[C@H](O)C2)C(=O)N[C@@H]1CN1CCC[C@H](O)C1 ZINC000005385087 374243179 /nfs/dbraw/zinc/24/31/79/374243179.db2.gz DSJUHUOKWQTIBM-IGQOVBAYSA-N 0 3 340.424 -2.117 40 0 EAABHN O=C1N[C@H](CN2CCC[C@H](O)C2)C(=O)N[C@@H]1CN1CCC[C@@H](O)C1 ZINC000005385088 374242862 /nfs/dbraw/zinc/24/28/62/374242862.db2.gz DSJUHUOKWQTIBM-XJFOESAGSA-N 0 3 340.424 -2.117 40 0 EAABHN NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000005605736 374244795 /nfs/dbraw/zinc/24/47/95/374244795.db2.gz MVORZMQFXBLMHM-MNOVXSKESA-N 0 3 340.384 -1.906 40 0 in-man EAABHN NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000005605736 374244789 /nfs/dbraw/zinc/24/47/89/374244789.db2.gz MVORZMQFXBLMHM-MNOVXSKESA-N 0 3 340.384 -1.906 40 0 in-man EAABHN CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733075 374245750 /nfs/dbraw/zinc/24/57/50/374245750.db2.gz AWBPCEJUIMAFQR-RTUAUOMASA-N 0 3 349.384 -3.610 40 0 EAABHN CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733088 374246098 /nfs/dbraw/zinc/24/60/98/374246098.db2.gz AWBPCEJUIMAFQR-XZVXBHMASA-N 0 3 349.384 -3.610 40 0 EAABHN CC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733365 374245045 /nfs/dbraw/zinc/24/50/45/374245045.db2.gz AWBPCEJUIMAFQR-PKPMGFBSSA-N 0 3 349.384 -3.610 40 0 EAABHN CC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005733377 374245371 /nfs/dbraw/zinc/24/53/71/374245371.db2.gz AWBPCEJUIMAFQR-OARKNVLMSA-N 0 3 349.384 -3.610 40 0 EAABHN CN(C)CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CC2)[C@@H](O)[C@H]1O ZINC000008643733 375237152 /nfs/dbraw/zinc/23/71/52/375237152.db2.gz PTVYSJPMVWBKGK-UZGDPCLZSA-N 0 3 329.397 -1.930 40 0 biogenic,in-vitro EAABHN COCC(=O)NC[C@H]1O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]1O ZINC000008643736 284783462 /nfs/dbraw/zinc/78/34/62/284783462.db2.gz QROOXJSFOYMSBC-GIFSMMMISA-N 0 3 333.385 -2.694 40 0 biogenic,in-vitro EAABHN CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]1O ZINC000012603860 414989171 /nfs/dbraw/zinc/98/91/71/414989171.db2.gz RPUVBRNPJRMXLF-UZGDPCLZSA-N 0 3 346.428 -1.749 40 0 biogenic,in-vitro EAABHN CCS(=O)(=O)C1C(=O)N(C)[C@@H](S(=O)(=O)CC)C(=O)N1C ZINC000017064430 374260558 /nfs/dbraw/zinc/26/05/58/374260558.db2.gz AZPLFVZBLTWEMS-AOOOYVTPSA-N 0 3 326.396 -1.562 40 0 EAABHN CCS(=O)(=O)C1C(=O)N(C)[C@H](S(=O)(=O)CC)C(=O)N1C ZINC000017064430 374260554 /nfs/dbraw/zinc/26/05/54/374260554.db2.gz AZPLFVZBLTWEMS-AOOOYVTPSA-N 0 3 326.396 -1.562 40 0 EAABHN COc1nc(O)c(C(C)=O)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)n1 ZINC000017175071 374260415 /nfs/dbraw/zinc/26/04/15/374260415.db2.gz WSXCNSWFRVAPEM-WCPLEAOBSA-N 0 3 345.308 -2.395 40 0 EAABHN COc1nc(O)c(C(C)=O)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)n1 ZINC000017175072 374259157 /nfs/dbraw/zinc/25/91/57/374259157.db2.gz WSXCNSWFRVAPEM-JJMVBFHUSA-N 0 3 345.308 -2.395 40 0 EAABHN OCCN1CCOCCOCCN(CCO)CCN(CCO)CC1 ZINC000019228135 414830945 /nfs/dbraw/zinc/83/09/45/414830945.db2.gz KTSAKNHVAZUOIC-UHFFFAOYSA-N 0 3 349.472 -2.084 40 0 EAABHN CN(C)CCN(C)[C@H]1[C@@H](CNC(=O)c2ccco2)O[C@@H](CO)[C@H]1O ZINC000020464926 212134623 /nfs/dbraw/zinc/13/46/23/212134623.db2.gz NVGVAFRCUILSBI-CBBWQLFWSA-N 0 3 341.408 -1.008 40 0 biogenic,in-vitro EAABHN CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCN(C)C ZINC000020464961 212135213 /nfs/dbraw/zinc/13/52/13/212135213.db2.gz DGJMLMRTKUAXLX-ZOBORPQBSA-N 0 3 332.445 -1.323 40 0 biogenic,in-vitro EAABHN O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)N1CCOCC1 ZINC000020465003 212134228 /nfs/dbraw/zinc/13/42/28/212134228.db2.gz CYNLWMNDRAHJML-ZOBORPQBSA-N 0 3 329.397 -1.387 40 0 biogenic,in-vitro EAABHN CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1 ZINC000020465102 212135180 /nfs/dbraw/zinc/13/51/80/212135180.db2.gz KTBMLUHERKNRFL-CBBWQLFWSA-N 0 3 337.424 -1.351 40 0 biogenic,in-vitro EAABHN COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC[C@@H]1COC ZINC000020465263 212134987 /nfs/dbraw/zinc/13/49/87/212134987.db2.gz NBGYMUARIPKNAO-RKEKIRQTSA-N 0 3 332.397 -1.651 40 0 biogenic,in-vitro EAABHN C[C@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000034317953 374266861 /nfs/dbraw/zinc/26/68/61/374266861.db2.gz LOGFVTREOLYCPF-USZNOCQGSA-N 0 3 344.412 -1.616 40 0 EAABHN C[C@H](O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000034317954 374267443 /nfs/dbraw/zinc/26/74/43/374267443.db2.gz LOGFVTREOLYCPF-WHOHXGKFSA-N 0 3 344.412 -1.616 40 0 EAABHN C[C@@H](O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000034317955 296199105 /nfs/dbraw/zinc/19/91/05/296199105.db2.gz LOGFVTREOLYCPF-WISYIIOYSA-N 0 3 344.412 -1.616 40 0 EAABHN CCOCCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000062720599 375182375 /nfs/dbraw/zinc/18/23/75/375182375.db2.gz NUHRBGGMUZUQAA-UHFFFAOYSA-N 0 3 336.396 -1.120 40 0 EAABHN CS(=O)(=O)CC[C@H](NC(=O)C1=C[C@@H](N)[C@@H](O)[C@H](O)C1)C(N)=O ZINC000067879738 215238764 /nfs/dbraw/zinc/23/87/64/215238764.db2.gz RNVUITUIMXARAQ-UTINFBMNSA-N 0 3 335.382 -3.230 40 0 biogenic,in-vitro EAABHN COCC(=O)NC[C@H]1OC[C@@H](NC2CCN(C(C)=O)CC2)[C@@H]1O ZINC000077264109 374824210 /nfs/dbraw/zinc/82/42/10/374824210.db2.gz GDYOJKHZVVUIBE-NFAWXSAZSA-N 0 3 329.397 -1.522 40 0 biogenic,in-vitro EAABHN CC(=O)N1CCC(N[C@@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2O)CC1 ZINC000077264498 374824043 /nfs/dbraw/zinc/82/40/43/374824043.db2.gz FIQZFTFXIJNVLB-UPJWGTAASA-N 0 3 335.426 -1.736 40 0 biogenic,in-vitro EAABHN O=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)N1CCOCC1 ZINC000077264971 202391345 /nfs/dbraw/zinc/39/13/45/202391345.db2.gz FXGXAZWYLCFEJX-MCIONIFRSA-N 0 3 329.397 -1.075 40 0 biogenic,in-vitro EAABHN O=C(NC[C@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O)N1CCOCC1 ZINC000077265042 374824680 /nfs/dbraw/zinc/82/46/80/374824680.db2.gz XFEGDLWGHSIZJC-UPJWGTAASA-N 0 3 325.369 -1.331 40 0 biogenic,in-vitro EAABHN NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000097730338 374346589 /nfs/dbraw/zinc/34/65/89/374346589.db2.gz MVORZMQFXBLMHM-GHMZBOCLSA-N 0 3 340.384 -1.906 40 0 in-man EAABHN NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000097730338 374346584 /nfs/dbraw/zinc/34/65/84/374346584.db2.gz MVORZMQFXBLMHM-GHMZBOCLSA-N 0 3 340.384 -1.906 40 0 in-man EAABHN NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000103638763 219318716 /nfs/dbraw/zinc/31/87/16/219318716.db2.gz GOIFQVQMXRRUSW-VWYCJHECSA-N 0 3 340.384 -2.000 40 0 EAABHN NCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000103638763 219318714 /nfs/dbraw/zinc/31/87/14/219318714.db2.gz GOIFQVQMXRRUSW-VWYCJHECSA-N 0 3 340.384 -2.000 40 0 EAABHN NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000103638770 303375940 /nfs/dbraw/zinc/37/59/40/303375940.db2.gz GOIFQVQMXRRUSW-DCAQKATOSA-N 0 3 340.384 -2.000 40 0 EAABHN NCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000103638770 303375936 /nfs/dbraw/zinc/37/59/36/303375936.db2.gz GOIFQVQMXRRUSW-DCAQKATOSA-N 0 3 340.384 -2.000 40 0 EAABHN O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CNC2)C1=O ZINC000225395150 375186989 /nfs/dbraw/zinc/18/69/89/375186989.db2.gz YXAUPNACGNBNLG-NEPJUHHUSA-N 0 3 336.392 -1.855 40 0 biogenic,in-vitro EAABHN [NH3+]CCC(=O)N1C[C@H](O)[C@@H](n2cc(Br)c(=O)[n-]c2=O)C1 ZINC000257210642 244151164 /nfs/dbraw/zinc/15/11/64/244151164.db2.gz BVOVBEWAJPAIOV-YUMQZZPRSA-N 0 3 347.169 -1.196 40 0 EAABHN CN1CCN(C(=O)CN2CCN(CCO)CC2)C[C@H](C(N)=O)C1 ZINC000257217824 374608003 /nfs/dbraw/zinc/60/80/03/374608003.db2.gz DATUSXUSTHPALN-CYBMUJFWSA-N 0 3 327.429 -2.528 40 0 EAABHN CN1CCN(C(=O)CN2CCN(CCO)CC2)C[C@@H](C(N)=O)C1 ZINC000257217825 244173283 /nfs/dbraw/zinc/17/32/83/244173283.db2.gz DATUSXUSTHPALN-ZDUSSCGKSA-N 0 3 327.429 -2.528 40 0 EAABHN CN1CCN(C[C@@]2(O)CCN(C(=O)CCN3CCOCC3)C2)CC1 ZINC000257218302 290046293 /nfs/dbraw/zinc/04/62/93/290046293.db2.gz DCOWTXYETSBTHY-KRWDZBQOSA-N 0 3 340.468 -1.081 40 0 EAABHN CN1CCN(C[C@]2(O)CCN(C(=O)CCN3CCOCC3)C2)CC1 ZINC000257218303 244174721 /nfs/dbraw/zinc/17/47/21/244174721.db2.gz DCOWTXYETSBTHY-QGZVFWFLSA-N 0 3 340.468 -1.081 40 0 EAABHN CNC(=O)[C@H]1CN(C)CCN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 ZINC000257219175 414943504 /nfs/dbraw/zinc/94/35/04/414943504.db2.gz DFWRBXWFWKOQNL-JTQLQIEISA-N 0 3 339.396 -1.547 40 0 EAABHN CNC(=O)[C@@H]1CN(C)CCN(C(=O)CN2C(=O)NC(C)(C)C2=O)C1 ZINC000257219176 244176735 /nfs/dbraw/zinc/17/67/35/244176735.db2.gz DFWRBXWFWKOQNL-SNVBAGLBSA-N 0 3 339.396 -1.547 40 0 EAABHN CNC(=O)[C@H]1CN(C)CCN(C(=O)CN2CCN(CCO)CC2)C1 ZINC000257253849 536398578 /nfs/dbraw/zinc/39/85/78/536398578.db2.gz KANHABLDZXLLLO-AWEZNQCLSA-N 0 3 341.456 -2.268 40 0 EAABHN CNC(=O)[C@@H]1CN(C)CCN(C(=O)CN2CCN(CCO)CC2)C1 ZINC000257253850 244274767 /nfs/dbraw/zinc/27/47/67/244274767.db2.gz KANHABLDZXLLLO-CQSZACIVSA-N 0 3 341.456 -2.268 40 0 EAABHN CNC(=O)[C@@H]1CN(C2CCOCC2)CCN(S(=O)(=O)N(C)C)C1 ZINC000257258604 374608704 /nfs/dbraw/zinc/60/87/04/374608704.db2.gz KUSYOGUZBGMLOO-GFCCVEGCSA-N 0 3 348.469 -1.048 40 0 EAABHN 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