smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O ZINC000096111598 185101054 /nfs/dbraw/zinc/10/10/54/185101054.db2.gz QBZBBHOWGSOFQR-BBBLOLIVSA-N 0 3 264.347 -1.194 40 0 biogenic,in-vitro CAABHN Cn1c(N)c(C(=O)[C@@H]2CCCN2)c(=O)n(C)c1=O ZINC000257316850 282575594 /nfs/dbraw/zinc/57/55/94/282575594.db2.gz VHHBPDKFOKAGCW-LURJTMIESA-N 0 3 252.274 -1.399 40 0 CAABHN C[C@@H](O)CN(CCN(CCO)C[C@H](C)O)C[C@@H](C)O ZINC000019365150 296179747 /nfs/dbraw/zinc/17/97/47/296179747.db2.gz VUTCGUXQNADIRX-YNEHKIRRSA-N 0 3 278.393 -1.275 40 0 CAABHN CN(CCO)C[C@H](O)Cn1cnc2ncnc(N)c21 ZINC000001588046 372754477 /nfs/dbraw/zinc/75/44/77/372754477.db2.gz LOJDKMCKVZLEBI-QMMMGPOBSA-N 0 3 266.305 -1.307 40 0 CAABHN CC(C)C[C@H](N)C(=O)O[C@@H](N)C(=O)NCCN(C)C ZINC000001704452 372756604 /nfs/dbraw/zinc/75/66/04/372756604.db2.gz XCGJJOPOEMVPSK-VHSXEESVSA-N 0 3 274.365 -1.134 40 0 CAABHN Nc1ncnc2c1ncn2CCN(CCO)CCO ZINC000001685883 372756987 /nfs/dbraw/zinc/75/69/87/372756987.db2.gz CVCHEFPMZFLVEI-UHFFFAOYSA-N 0 3 266.305 -1.305 40 0 CAABHN Cn1c[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(=O)[n-]c(=O)c21 ZINC000001685069 372757168 /nfs/dbraw/zinc/75/71/68/372757168.db2.gz SYPRQIWERSQQNL-PERBPWGJSA-O 0 3 299.263 -3.546 40 0 in-vitro CAABHN O=C(CN1CCNCC1)NCCCN1CCOCC1 ZINC000037393657 372794255 /nfs/dbraw/zinc/79/42/55/372794255.db2.gz WPDIOTPBAYLQHN-UHFFFAOYSA-N 0 3 270.377 -1.270 40 0 CAABHN CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@@H]1O ZINC000003870860 372768313 /nfs/dbraw/zinc/76/83/13/372768313.db2.gz RYSMHWILUNYBFW-LUCMMUEDSA-N 0 3 294.315 -1.530 40 0 CAABHN O=C(CNC[C@@H]1CCOC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000002458628 372777446 /nfs/dbraw/zinc/77/74/46/372777446.db2.gz OKCJISXUYAOVGU-VHSXEESVSA-N 0 3 276.358 -1.084 40 0 CAABHN OCCCN(CCO)CCN(CCCO)CCCO ZINC000019367127 372797533 /nfs/dbraw/zinc/79/75/33/372797533.db2.gz NNZHIHXNIKLVHS-UHFFFAOYSA-N 0 3 278.393 -1.270 40 0 CAABHN COC(=O)c1c[n-]nc1S(=O)(=O)N1CC[C@H]([NH3+])C1 ZINC000096517045 372856955 /nfs/dbraw/zinc/85/69/55/372856955.db2.gz RTUVVUFDYFLNBD-LURJTMIESA-N 0 3 274.302 -1.082 40 0 CAABHN NC[C@@H]1O[C@H](C(=O)NCc2cccnc2)[C@H](O)[C@H](O)[C@H]1O ZINC000585286921 372897152 /nfs/dbraw/zinc/89/71/52/372897152.db2.gz XPNAVDYBOSSKOW-HGCLJGPKSA-N 0 3 297.311 -2.493 40 0 CAABHN NC[C@@H]1O[C@H](C(=O)NCc2ccncc2)[C@H](O)[C@H](O)[C@H]1O ZINC000585286747 372898301 /nfs/dbraw/zinc/89/83/01/372898301.db2.gz UQBZODHGCXKJGS-HGCLJGPKSA-N 0 3 297.311 -2.493 40 0 CAABHN NC(=[NH2+])NCCC[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000002231605 372977315 /nfs/dbraw/zinc/97/73/15/372977315.db2.gz COFDJMWKOKOPRO-JGVFFNPUSA-N 0 3 292.361 -1.520 40 0 CAABHN CN(C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004775248 373012020 /nfs/dbraw/zinc/01/20/20/373012020.db2.gz XMSCDECDRDOLBN-LOLPMWEVSA-N 0 3 251.279 -2.636 40 0 CAABHN N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1 ZINC000005736906 373012748 /nfs/dbraw/zinc/01/27/48/373012748.db2.gz ZLTAXQWRKKWROR-ZOLYEBIHSA-N 0 3 269.297 -1.031 40 0 CAABHN Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N ZINC000604219894 373219622 /nfs/dbraw/zinc/21/96/22/373219622.db2.gz YTSYZHOQAHCJCN-AYQXTPAHSA-N 0 3 284.251 -1.875 40 0 in-vitro CAABHN CNc1cc(N2CCC[C@@](O)(CNC(=O)CN)C2)ncn1 ZINC000257316110 373307645 /nfs/dbraw/zinc/30/76/45/373307645.db2.gz VEDTUVBEUVKCLZ-CYBMUJFWSA-N 0 3 294.359 -1.076 40 0 CAABHN CNc1cc(N2CCC[C@](O)(CNC(=O)CN)C2)ncn1 ZINC000257316111 373307704 /nfs/dbraw/zinc/30/77/04/373307704.db2.gz VEDTUVBEUVKCLZ-ZDUSSCGKSA-N 0 3 294.359 -1.076 40 0 CAABHN CN1CCC(N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1 ZINC000257331786 373308034 /nfs/dbraw/zinc/30/80/34/373308034.db2.gz XUGKTZSKULSAGU-GHMZBOCLSA-N 0 3 277.390 -1.325 40 0 CAABHN CNC(=O)[C@@H]1CN(C(=O)CO)CCN(C2CCOCC2)C1 ZINC000257213182 373308523 /nfs/dbraw/zinc/30/85/23/373308523.db2.gz CGMAUWZRFVLHRW-NSHDSACASA-N 0 3 299.371 -1.336 40 0 CAABHN N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000001589376 373622275 /nfs/dbraw/zinc/62/22/75/373622275.db2.gz CZVQSYNVUHAILZ-ZJUUUORDSA-N 0 3 283.332 -1.022 40 0 endogenous,in-man CAABHN N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000001589376 373622285 /nfs/dbraw/zinc/62/22/85/373622285.db2.gz CZVQSYNVUHAILZ-ZJUUUORDSA-N 0 3 283.332 -1.022 40 0 endogenous,in-man CAABHN N[C@@H]1[C@H](n2cnc3c2nc[nH]c3=O)O[C@H](CO)[C@H]1O ZINC000106381023 374048183 /nfs/dbraw/zinc/04/81/83/374048183.db2.gz PPLSURAOXNSSRH-GQTRHBFLSA-N 0 3 267.245 -2.303 40 0 in-vitro CAABHN CN1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257202066 190010479 /nfs/dbraw/zinc/01/04/79/190010479.db2.gz AKHZYYIVVZWGQT-ZYHUDNBSSA-N 0 3 266.301 -1.366 40 0 CAABHN NC(=O)CCN1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257207386 190011403 /nfs/dbraw/zinc/01/14/03/190011403.db2.gz BHMXPTORICIVFC-WZRBSPASSA-N 0 3 287.360 -2.010 40 0 CAABHN CN1CCN(C(=O)Cn2cccnc2=O)C[C@@H](C(N)=O)C1 ZINC000257231042 190016115 /nfs/dbraw/zinc/01/61/15/190016115.db2.gz GEZCQMIKDLIWFZ-JTQLQIEISA-N 0 3 293.327 -1.881 40 0 CAABHN CN1CCN(C(=O)Cn2cccnc2=O)C[C@H](C(N)=O)C1 ZINC000257231043 190016434 /nfs/dbraw/zinc/01/64/34/190016434.db2.gz GEZCQMIKDLIWFZ-SNVBAGLBSA-N 0 3 293.327 -1.881 40 0 CAABHN CN(C)[C@@H]1CN(C(=O)CN2CCCC2=O)C[C@H]1O ZINC000257288956 190028007 /nfs/dbraw/zinc/02/80/07/190028007.db2.gz PWKNPXDSNYOPKY-NXEZZACHSA-N 0 3 255.318 -1.258 40 0 CAABHN CN1CCN(C(=O)CN2C(=O)CNC2=O)C[C@H](C(N)=O)C1 ZINC000257333223 190035695 /nfs/dbraw/zinc/03/56/95/190035695.db2.gz YARUCOJRBQGPTK-MRVPVSSYSA-N 0 3 297.315 -2.586 40 0 CAABHN C[C@@]1(O)CCN(C(=O)CN)C[C@H]1n1ccc(=O)[nH]c1=O ZINC000257337204 190036119 /nfs/dbraw/zinc/03/61/19/190036119.db2.gz YRWPPIFVTCEQCZ-PRHODGIISA-N 0 3 282.300 -1.568 40 0 CAABHN O=C(NC[C@]1(O)CCNC[C@H]1O)c1ccccn1 ZINC000257343717 190037735 /nfs/dbraw/zinc/03/77/35/190037735.db2.gz ZUDCFNWAVFARAV-ZYHUDNBSSA-N 0 3 251.286 -1.103 40 0 CAABHN Nc1ncnc2c1ncn2C[C@@H](O)CN(CCO)CCO ZINC000001588044 169720138 /nfs/dbraw/zinc/72/01/38/169720138.db2.gz JYQIDAFPZZVSRL-VIFPVBQESA-N 0 3 296.331 -1.944 40 0 CAABHN N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C1SCCS1 ZINC000005086090 409319596 /nfs/dbraw/zinc/31/95/96/409319596.db2.gz PCIPSJRQDOUXBN-XZBKPIIZSA-N 0 3 255.361 -1.805 40 0 CAABHN COCC(=O)NC[C@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O ZINC000096296100 409544784 /nfs/dbraw/zinc/54/47/84/409544784.db2.gz AUIDDRQRFUTWOH-FOGDFJRCSA-N 0 3 284.316 -1.610 40 0 biogenic,in-vitro CAABHN CCC(=O)N(CCO)CCN[C@@H]1CCS(=O)(=O)C1 ZINC000217346146 409545524 /nfs/dbraw/zinc/54/55/24/409545524.db2.gz KVXUZJXNTRTLFA-SNVBAGLBSA-N 0 3 278.374 -1.006 40 0 CAABHN CS(=O)(=O)NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O ZINC000096296115 409545922 /nfs/dbraw/zinc/54/59/22/409545922.db2.gz GJAWFVTVUMUHJL-MXWKQRLJSA-N 0 3 294.373 -1.568 40 0 biogenic,in-vitro CAABHN Cn1c[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(=O)[n-]c(=O)c21 ZINC000004714977 170004168 /nfs/dbraw/zinc/00/41/68/170004168.db2.gz SYPRQIWERSQQNL-HUEBKHCJSA-O 0 3 299.263 -3.546 40 0 in-vitro CAABHN CN[C@@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1CO ZINC000004963544 170046084 /nfs/dbraw/zinc/04/60/84/170046084.db2.gz HFQKBHYQKIHLKT-AGNDVQSCSA-N 0 3 281.272 -2.042 40 0 CAABHN CN[C@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=O)O[C@H]1CO ZINC000004963541 170046208 /nfs/dbraw/zinc/04/62/08/170046208.db2.gz HFQKBHYQKIHLKT-NAEKMDOESA-N 0 3 281.272 -2.042 40 0 CAABHN NC[C@@H]1O[C@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O ZINC000004990799 170050447 /nfs/dbraw/zinc/05/04/47/170050447.db2.gz JUWYSPSHBRXOGR-PXMDKTAGSA-N 0 3 282.260 -2.720 40 0 in-vitro CAABHN NC[C@@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H]1O ZINC000004990802 170050517 /nfs/dbraw/zinc/05/05/17/170050517.db2.gz JUWYSPSHBRXOGR-FULWYAMNSA-N 0 3 282.260 -2.720 40 0 in-vitro CAABHN NC[C@@H]1O[C@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H]1O ZINC000004990801 170050856 /nfs/dbraw/zinc/05/08/56/170050856.db2.gz JUWYSPSHBRXOGR-HFXAWCPLSA-N 0 3 282.260 -2.720 40 0 in-vitro CAABHN C[C@H](N)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005439364 170098991 /nfs/dbraw/zinc/09/89/91/170098991.db2.gz HKCPYXFUQPLJOF-ZDMURPDRSA-N 0 3 250.251 -3.750 40 0 CAABHN CN(CCO)C[C@@H](O)Cn1cnc2ncnc(N)c21 ZINC000005549706 170112208 /nfs/dbraw/zinc/11/22/08/170112208.db2.gz LOJDKMCKVZLEBI-MRVPVSSYSA-N 0 3 266.305 -1.307 40 0 CAABHN CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCN(C)C ZINC000020464914 171209482 /nfs/dbraw/zinc/20/94/82/171209482.db2.gz RLAOGUQKBPITPK-MROQNXINSA-N 0 3 289.376 -1.895 40 0 biogenic,in-vitro CAABHN CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(C)CC1 ZINC000020465197 171209592 /nfs/dbraw/zinc/20/95/92/171209592.db2.gz IGIZZNSAOVCTHJ-MROQNXINSA-N 0 3 273.377 -1.715 40 0 biogenic,in-vitro CAABHN COCC(=O)NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O ZINC000077264107 177246174 /nfs/dbraw/zinc/24/61/74/177246174.db2.gz WVDRWWSPRCWBOS-WZRBSPASSA-N 0 3 288.344 -1.354 40 0 biogenic,in-vitro CAABHN CC(C)N[C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O ZINC000077264483 277666103 /nfs/dbraw/zinc/66/61/03/277666103.db2.gz KETCWQQGXIYFBX-HLTSFMKQSA-N 0 3 252.336 -1.338 40 0 biogenic,in-vitro CAABHN NC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000004773850 279645259 /nfs/dbraw/zinc/64/52/59/279645259.db2.gz GVSGUDGNTHCZHI-HUEBKHCJSA-N 0 3 266.261 -2.014 40 0 in-vitro,metabolite CAABHN C[C@H](N)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005439360 289764833 /nfs/dbraw/zinc/76/48/33/289764833.db2.gz HKCPYXFUQPLJOF-UMDIDJOMSA-N 0 3 250.251 -3.750 40 0 CAABHN NCC(=O)N1CCOC[C@@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257291809 295216388 /nfs/dbraw/zinc/21/63/88/295216388.db2.gz QIRSSANJIKLKKX-GFCCVEGCSA-N 0 3 294.315 -1.868 40 0 CAABHN N[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C1SCCS1 ZINC000005086087 295295724 /nfs/dbraw/zinc/29/57/24/295295724.db2.gz PCIPSJRQDOUXBN-UCROKIRRSA-N 0 3 255.361 -1.805 40 0 CAABHN N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000001589375 303375967 /nfs/dbraw/zinc/37/59/67/303375967.db2.gz CZVQSYNVUHAILZ-UWVGGRQHSA-N 0 3 283.332 -1.022 40 0 endogenous,in-man CAABHN N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000001589375 303375970 /nfs/dbraw/zinc/37/59/70/303375970.db2.gz CZVQSYNVUHAILZ-UWVGGRQHSA-N 0 3 283.332 -1.022 40 0 endogenous,in-man CAABHN N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000034248040 571750751 /nfs/dbraw/zinc/75/07/51/571750751.db2.gz IGRMTQMIDNDFAA-UWVGGRQHSA-N 0 3 283.332 -1.022 40 0 endogenous,in-man CAABHN CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](N)[C@@H]1O ZINC000002041350 566999648 /nfs/dbraw/zinc/99/96/48/566999648.db2.gz RYSMHWILUNYBFW-RTFUTRHMSA-N 0 3 294.315 -1.530 40 0 CAABHN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N ZINC000057675649 283701236 /nfs/dbraw/zinc/70/12/36/283701236.db2.gz CQKMBZHLOYVGHW-NVDYINRQSA-N 0 3 266.261 -2.014 40 0 in-vitro CAABHN C[C@@H](O)CN(CCO)CCN(CCO)C[C@H](C)O ZINC000019365151 296179715 /nfs/dbraw/zinc/17/97/15/296179715.db2.gz YSAUZMCRMDSPAA-TXEJJXNPSA-N 0 3 264.366 -1.663 40 0 CAABHN CN(CCO)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000001603815 372754019 /nfs/dbraw/zinc/75/40/19/372754019.db2.gz ZWLHBRYJJFJHCC-UHFFFAOYSA-N 0 3 281.316 -1.642 40 0 CAABHN CC(C)C[C@@H](N)C(=O)O[C@@H](N)C(=O)NCCN(C)C ZINC000001704453 372756788 /nfs/dbraw/zinc/75/67/88/372756788.db2.gz XCGJJOPOEMVPSK-NXEZZACHSA-N 0 3 274.365 -1.134 40 0 CAABHN CC(C)C[C@H](N)C(=O)O[C@H](N)C(=O)NCCN(C)C ZINC000001704450 372757203 /nfs/dbraw/zinc/75/72/03/372757203.db2.gz XCGJJOPOEMVPSK-UWVGGRQHSA-N 0 3 274.365 -1.134 40 0 CAABHN CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](N)[C@H]1O ZINC000003870859 372767673 /nfs/dbraw/zinc/76/76/73/372767673.db2.gz RYSMHWILUNYBFW-PDFAUVGJSA-N 0 3 294.315 -1.530 40 0 CAABHN OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCc1ccccc1 ZINC000034363821 372815126 /nfs/dbraw/zinc/81/51/26/372815126.db2.gz GXNAHMSFQNFFSO-UMSGYPCISA-N 0 3 271.313 -1.788 40 0 CAABHN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N ZINC000057675642 372852598 /nfs/dbraw/zinc/85/25/98/372852598.db2.gz CQKMBZHLOYVGHW-IGMRMVRISA-N 0 3 266.261 -2.014 40 0 in-vitro CAABHN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N ZINC000057675644 372852713 /nfs/dbraw/zinc/85/27/13/372852713.db2.gz CQKMBZHLOYVGHW-ZODYKUIJSA-N 0 3 266.261 -2.014 40 0 in-vitro CAABHN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N ZINC000057675648 372852832 /nfs/dbraw/zinc/85/28/32/372852832.db2.gz CQKMBZHLOYVGHW-DLEYZKRASA-N 0 3 266.261 -2.014 40 0 in-vitro CAABHN NC[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@H](O)[C@H](O)[C@H]1O ZINC000585283607 372895810 /nfs/dbraw/zinc/89/58/10/372895810.db2.gz AXEDXABWZGSXBP-OEZYJKACSA-N 0 3 276.289 -3.346 40 0 CAABHN CC(=O)NC[C@]1(O)CCN(C(=O)/C=C/CN(C)C)C[C@H]1O ZINC000585290030 372898605 /nfs/dbraw/zinc/89/86/05/372898605.db2.gz QBECDMNILGKYDW-BSWNYTGASA-N 0 3 299.371 -1.435 40 0 CAABHN O=CN(CCO)CCN[C@H]1CCS(=O)(=O)C1 ZINC000217394378 372930423 /nfs/dbraw/zinc/93/04/23/372930423.db2.gz HELFIKSXWLEJON-VIFPVBQESA-N 0 3 250.320 -1.786 40 0 CAABHN CNC(=O)[C@H]1CN(c2cncc(CN)n2)CCO1 ZINC000257197873 373309069 /nfs/dbraw/zinc/30/90/69/373309069.db2.gz LYSVHDMBBVTCDB-SECBINFHSA-N 0 3 251.290 -1.114 40 0 CAABHN COCC(=O)NC[C@]1(O)CN(C2CCOCC2)C[C@H]1O ZINC000257200629 373309474 /nfs/dbraw/zinc/30/94/74/373309474.db2.gz AEDXKSBOPKLBKM-YPMHNXCESA-N 0 3 288.344 -1.664 40 0 CAABHN CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O ZINC000003797478 373837216 /nfs/dbraw/zinc/83/72/16/373837216.db2.gz HTJGLYIJVSDQAE-VWNXEWBOSA-N 0 3 259.302 -1.131 40 0 investigational CAABHN N[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc[nH]c2=O ZINC000003645702 374041965 /nfs/dbraw/zinc/04/19/65/374041965.db2.gz PPLSURAOXNSSRH-CIXYTLPCSA-N 0 3 267.245 -2.303 40 0 CAABHN O=C(NC[C@@]1(O)CNCCOC1)c1cnccn1 ZINC000257221983 190014361 /nfs/dbraw/zinc/01/43/61/190014361.db2.gz DRJXMVMCGICJDE-NSHDSACASA-N 0 3 252.274 -1.443 40 0 CAABHN Cc1cn([C@H]2CNC[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257255100 190020774 /nfs/dbraw/zinc/02/07/74/190020774.db2.gz KGCPXJCZRBJPOY-PTRXPTGYSA-N 0 3 269.301 -1.096 40 0 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CN1CCCN(C)CCNC(=O)CC(=O)NCC1 ZINC000068604502 372865264 /nfs/dbraw/zinc/86/52/64/372865264.db2.gz NUMPDSYCWOWIQW-UHFFFAOYSA-N 0 3 256.350 -1.124 40 0 CAABHN COC(=O)c1c[n-]nc1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000096517046 372858285 /nfs/dbraw/zinc/85/82/85/372858285.db2.gz RTUVVUFDYFLNBD-ZCFIWIBFSA-N 0 3 274.302 -1.082 40 0 CAABHN CN(C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004775227 373012343 /nfs/dbraw/zinc/01/23/43/373012343.db2.gz XMSCDECDRDOLBN-CHHOWFRJSA-N 0 3 251.279 -2.636 40 0 CAABHN N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004531114 373013132 /nfs/dbraw/zinc/01/31/32/373013132.db2.gz ZLTAXQWRKKWROR-IEECTRCBSA-N 0 3 269.297 -1.031 40 0 CAABHN Cn1c(N)c(C(=O)[C@H]2CCCN2)c(=O)n(C)c1=O ZINC000257316851 373307763 /nfs/dbraw/zinc/30/77/63/373307763.db2.gz VHHBPDKFOKAGCW-ZCFIWIBFSA-N 0 3 252.274 -1.399 40 0 CAABHN O=C(CNC[C@@H]1CCOC1)N[C@H]1CCS(=O)(=O)C1 ZINC000003866500 373437180 /nfs/dbraw/zinc/43/71/80/373437180.db2.gz OKCJISXUYAOVGU-UWVGGRQHSA-N 0 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170343748 /nfs/dbraw/zinc/34/37/48/170343748.db2.gz CZVQSYNVUHAILZ-VHSXEESVSA-N 0 3 283.332 -1.022 40 0 endogenous,in-man CAABHN N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000008651739 170343750 /nfs/dbraw/zinc/34/37/50/170343750.db2.gz CZVQSYNVUHAILZ-VHSXEESVSA-N 0 3 283.332 -1.022 40 0 endogenous,in-man CAABHN O=S1(=O)CC[C@@H](NCCN[C@H]2CCS(=O)(=O)C2)C1 ZINC000040166226 174198263 /nfs/dbraw/zinc/19/82/63/174198263.db2.gz AVSBXOFXTKSIOY-AOOOYVTPSA-N 0 3 296.414 -1.460 40 0 CAABHN NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N)[C@@H]2O)CC1 ZINC000020463910 295036335 /nfs/dbraw/zinc/03/63/35/295036335.db2.gz RNZCSDIMLVSXJD-APWOSFEXSA-N 0 3 271.317 -2.004 40 0 biogenic,in-vitro CAABHN NCC(=O)N1CCOC[C@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257291810 295217069 /nfs/dbraw/zinc/21/70/69/295217069.db2.gz QIRSSANJIKLKKX-LBPRGKRZSA-N 0 3 294.315 -1.868 40 0 CAABHN NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000002572103 303219917 /nfs/dbraw/zinc/21/99/17/303219917.db2.gz IJYZHIOOBGIINM-WDSKDSINSA-N 0 3 261.282 -2.861 40 0 endogenous,in-man CAABHN NC(=[NH2+])NCCC[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000005612972 303219802 /nfs/dbraw/zinc/21/98/02/303219802.db2.gz COFDJMWKOKOPRO-YUMQZZPRSA-N 0 3 292.361 -1.520 40 0 CAABHN O=CN(CCO)CCN[C@@H]1CCS(=O)(=O)C1 ZINC000217394294 545505715 /nfs/dbraw/zinc/50/57/15/545505715.db2.gz HELFIKSXWLEJON-SECBINFHSA-N 0 3 250.320 -1.786 40 0 CAABHN CCCC(=O)O[C@@H]1CN2CC[C@@H](O)[C@H]2[C@H](O)[C@H]1O ZINC000000004290 567903676 /nfs/dbraw/zinc/90/36/76/567903676.db2.gz HTJGLYIJVSDQAE-PPJKGSGRSA-N 0 3 259.302 -1.131 40 0 CAABHN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899739 574412397 /nfs/dbraw/zinc/41/23/97/574412397.db2.gz LQJAALCCPOTJGB-YUMQZZPRSA-N 0 3 271.321 -1.347 40 0 endogenous,in-vitro CAABHN