smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N3CCOCC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000000625911 557022611 /nfs/dbraw/zinc/02/26/11/557022611.db2.gz PAOWQLOMPFANJX-CYBMUJFWSA-N 0 0 401.423 -0.300 50 0 HBAARN COc1ccc(OC[C@@H](O)Cn2c(N(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000629994 557025874 /nfs/dbraw/zinc/02/58/74/557025874.db2.gz GZKJDLDIKLALFE-LBPRGKRZSA-N 0 0 403.439 -0.052 50 0 HBAARN COc1ccc(OC[C@H](O)Cn2c(N(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000629999 557025795 /nfs/dbraw/zinc/02/57/95/557025795.db2.gz GZKJDLDIKLALFE-GFCCVEGCSA-N 0 0 403.439 -0.052 50 0 HBAARN CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)CC1 ZINC000000633243 557028188 /nfs/dbraw/zinc/02/81/88/557028188.db2.gz LIHMZBGJSICJOX-CQSZACIVSA-N 0 0 414.466 -0.385 50 0 HBAARN COC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O ZINC000000638482 557030834 /nfs/dbraw/zinc/03/08/34/557030834.db2.gz FGDWWVOFLSXSRT-KBPBESRZSA-N 0 0 419.477 -0.280 50 0 HBAARN COC(=O)[C@H]1C(c2ccc(N(C)C)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O ZINC000000638484 557030751 /nfs/dbraw/zinc/03/07/51/557030751.db2.gz FGDWWVOFLSXSRT-ZIAGYGMSSA-N 0 0 419.477 -0.280 50 0 HBAARN COC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O ZINC000000638558 557030762 /nfs/dbraw/zinc/03/07/62/557030762.db2.gz SEOMFGCOXRQQMR-STQMWFEESA-N 0 0 406.434 -0.337 50 0 biogenic HBAARN COC(=O)[C@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O ZINC000000638561 557030829 /nfs/dbraw/zinc/03/08/29/557030829.db2.gz SEOMFGCOXRQQMR-CHWSQXEVSA-N 0 0 406.434 -0.337 50 0 biogenic HBAARN CNc1c(-n2cc(C(=O)OC)c(C(=O)OC)c2C(=O)OC)c(=O)n(C)c(=O)n1C ZINC000000642349 557033161 /nfs/dbraw/zinc/03/31/61/557033161.db2.gz DZGVCOCRUMZONX-UHFFFAOYSA-N 0 0 408.367 -0.724 50 0 HBAARN Cc1c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(=O)n(-c2ccccc2)n1C ZINC000000678351 557054181 /nfs/dbraw/zinc/05/41/81/557054181.db2.gz SPDYLVOGONPUHW-UHFFFAOYSA-N 0 0 423.433 -0.130 50 0 HBAARN CCOC(=O)[C@H](N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O ZINC000000727230 557073885 /nfs/dbraw/zinc/07/38/85/557073885.db2.gz RDWUEDLTTMOXHA-SNVBAGLBSA-N 0 0 407.164 -0.175 50 0 HBAARN COC(=O)[C@@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nnn(C)n1 ZINC000000785886 557080053 /nfs/dbraw/zinc/08/00/53/557080053.db2.gz CLHAZQSCBMUHJZ-SFHVURJKSA-N 0 0 400.395 -0.209 50 0 biogenic HBAARN COC(=O)[C@](CCCN1C(=O)c2ccccc2C1=O)(NC(C)=O)c1nnn(C)n1 ZINC000000785890 557080499 /nfs/dbraw/zinc/08/04/99/557080499.db2.gz CLHAZQSCBMUHJZ-GOSISDBHSA-N 0 0 400.395 -0.209 50 0 biogenic HBAARN CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC1 ZINC000000808465 557086806 /nfs/dbraw/zinc/08/68/06/557086806.db2.gz YELNRVHIBSNVLP-UHFFFAOYSA-N 0 0 404.515 -0.002 50 0 HBAARN Cn1c2nc(N3CCOCC3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000000828768 557094901 /nfs/dbraw/zinc/09/49/01/557094901.db2.gz PAOWQLOMPFANJX-ZDUSSCGKSA-N 0 0 401.423 -0.300 50 0 HBAARN CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1 ZINC000000850894 557101040 /nfs/dbraw/zinc/10/10/40/557101040.db2.gz LIHMZBGJSICJOX-AWEZNQCLSA-N 0 0 414.466 -0.385 50 0 HBAARN Cn1c2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2c(=O)n(C)c1=O ZINC000000851783 527125111 /nfs/dbraw/zinc/12/51/11/527125111.db2.gz VVSXECXRCGPLHP-UHFFFAOYSA-N 0 0 400.414 -0.078 50 0 biogenic HBAARN COc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC ZINC000000898133 568748788 /nfs/dbraw/zinc/74/87/88/568748788.db2.gz IFIAPTKSZFNHGW-UHFFFAOYSA-N 0 0 401.423 -0.190 50 0 HBAARN Cn1c2ncn(CC(=O)N3CCN(c4ccccc4F)CC3)c2c(=O)n(C)c1=O ZINC000000917439 527124583 /nfs/dbraw/zinc/12/45/83/527124583.db2.gz CVSGHRQELTUIIA-UHFFFAOYSA-N 0 0 400.414 -0.078 50 0 HBAARN CCOC(=O)Cn1c(=O)c(C(=O)NC(=O)OCC)cn(Cc2ccccn2)c1=O ZINC000001039302 557152353 /nfs/dbraw/zinc/15/23/53/557152353.db2.gz KZONQWIHUDRNMV-UHFFFAOYSA-N 0 0 404.379 -0.097 50 0 HBAARN Cn1c2ncn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c(=O)n(C)c1=O ZINC000001049214 557158506 /nfs/dbraw/zinc/15/85/06/557158506.db2.gz UUIULADBXNQCEH-UHFFFAOYSA-N 0 0 400.395 -0.989 50 0 HBAARN CCOC(=O)CNc1nc(-n2nnc(C(=O)OCC)c2C)nc(N2CCOCC2)n1 ZINC000001074290 535683955 /nfs/dbraw/zinc/68/39/55/535683955.db2.gz ONPMVCAVYWKDHC-UHFFFAOYSA-N 0 0 420.430 -0.251 50 0 HBAARN Cn1c(Sc2ncnn2CC(=O)NC(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000001084483 557176208 /nfs/dbraw/zinc/17/62/08/557176208.db2.gz JLNBMACIKLFOHW-UHFFFAOYSA-N 0 0 406.472 -0.372 50 0 biogenic HBAARN O=C(CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1)N1CCOCC1 ZINC000001102342 568771370 /nfs/dbraw/zinc/77/13/70/568771370.db2.gz YYBJEDBTSUEOLL-UHFFFAOYSA-N 0 0 411.480 -0.605 50 0 HBAARN COc1ccccc1N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000001191931 132241188 /nfs/dbraw/zinc/24/11/88/132241188.db2.gz LIBMEJQYRFRCDH-UHFFFAOYSA-N 0 0 412.450 -0.209 50 0 HBAARN CCC(=O)OCCn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CCOC(=O)CC)c3=O ZINC000001214159 557244854 /nfs/dbraw/zinc/24/48/54/557244854.db2.gz AATHMCGKYVGPJC-UHFFFAOYSA-N 0 0 416.386 -0.181 50 0 HBAARN Cn1c2nc(N3CCOCC3)n(CCSc3ncccn3)c2c(=O)n(C)c1=O ZINC000001255945 568908930 /nfs/dbraw/zinc/90/89/30/568908930.db2.gz YXMSZJUAGFKIHV-UHFFFAOYSA-N 0 0 403.468 -0.147 50 0 HBAARN CCOc1ccc(N2CCn3c2nc2c3c(=O)n(C[C@H](O)CO)c(=O)n2C)cc1 ZINC000001278226 568910227 /nfs/dbraw/zinc/91/02/27/568910227.db2.gz KSTDBRHUCKURGS-ZDUSSCGKSA-N 0 0 401.423 -0.200 50 0 HBAARN CCOc1ccc(N2CCn3c2nc2c3c(=O)n(C[C@@H](O)CO)c(=O)n2C)cc1 ZINC000001278227 568910251 /nfs/dbraw/zinc/91/02/51/568910251.db2.gz KSTDBRHUCKURGS-CYBMUJFWSA-N 0 0 401.423 -0.200 50 0 HBAARN COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CON1C(=O)c2ccccc2C1=O ZINC000001388693 568923254 /nfs/dbraw/zinc/92/32/54/568923254.db2.gz PGHJWBIYQIVIFR-ABAIWWIYSA-N 0 0 408.388 -0.170 50 0 HBAARN COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)CON1C(=O)c2ccccc2C1=O ZINC000001388694 568923297 /nfs/dbraw/zinc/92/32/97/568923297.db2.gz PGHJWBIYQIVIFR-NHYWBVRUSA-N 0 0 408.388 -0.170 50 0 HBAARN COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)CON1C(=O)c2ccccc2C1=O ZINC000001388695 568923229 /nfs/dbraw/zinc/92/32/29/568923229.db2.gz PGHJWBIYQIVIFR-IAQYHMDHSA-N 0 0 408.388 -0.170 50 0 HBAARN COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)CON1C(=O)c2ccccc2C1=O ZINC000001388696 568923275 /nfs/dbraw/zinc/92/32/75/568923275.db2.gz PGHJWBIYQIVIFR-XHDPSFHLSA-N 0 0 408.388 -0.170 50 0 HBAARN NS(=O)(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000001617446 557276391 /nfs/dbraw/zinc/27/63/91/557276391.db2.gz UAQJTBSUHBZPRH-UHFFFAOYSA-N 0 0 412.449 -0.051 50 0 HBAARN CC(=O)OC[C@@H]1O[C@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000001693856 557281138 /nfs/dbraw/zinc/28/11/38/557281138.db2.gz ULXDFYDZZFYGIY-BTABJRDXSA-N 0 0 409.355 -0.974 50 0 HBAARN CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(F)nc3N)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000001701007 557281757 /nfs/dbraw/zinc/28/17/57/557281757.db2.gz LDICZLRLPNWOIS-SDBHATRESA-N 0 0 411.346 -0.129 50 0 HBAARN CS(=O)(=O)c1cnc(N)nc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000001742738 132247588 /nfs/dbraw/zinc/24/75/88/132247588.db2.gz SCYFBRCPUGNTJI-UHFFFAOYSA-N 0 0 421.483 -0.408 50 0 HBAARN Cc1ccccc1OC[C@H](O)Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000001791386 569053171 /nfs/dbraw/zinc/05/31/71/569053171.db2.gz LZGRIJNTTYMIIQ-LLVKDONJSA-N 0 0 419.463 -0.251 50 0 HBAARN Cc1ccccc1OC[C@@H](O)Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000001791390 569053147 /nfs/dbraw/zinc/05/31/47/569053147.db2.gz LZGRIJNTTYMIIQ-NSHDSACASA-N 0 0 419.463 -0.251 50 0 HBAARN CC(=O)OC[C@@H]1O[C@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000002020179 557299164 /nfs/dbraw/zinc/29/91/64/557299164.db2.gz ULXDFYDZZFYGIY-OXUWNYNTSA-N 0 0 409.355 -0.974 50 0 HBAARN CCCOC(=O)Cn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CC(=O)OCCC)c3=O ZINC000002055819 557302708 /nfs/dbraw/zinc/30/27/08/557302708.db2.gz UOSAMXQJUIRUDX-UHFFFAOYSA-N 0 0 416.386 -0.181 50 0 HBAARN CC(=O)OC[C@@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000002097682 291162034 /nfs/dbraw/zinc/16/20/34/291162034.db2.gz ULXDFYDZZFYGIY-AVNXNWIJSA-N 0 0 409.355 -0.974 50 0 HBAARN O=C(OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000002128440 1068341492 /nfs/dbraw/zinc/34/14/92/1068341492.db2.gz XWRDYAXBPAPLJE-HUZOTTPUSA-N 0 0 411.407 -0.869 50 0 HBAARN O=S(=O)(NCCO)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCO)ccc1-2 ZINC000002219340 557328075 /nfs/dbraw/zinc/32/80/75/557328075.db2.gz JQTCSSFGNVPDSW-UHFFFAOYSA-N 0 0 412.489 -0.201 50 0 HBAARN CC(C)[C@@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])n1nnc2ccccc2c1=O ZINC000002346720 569379302 /nfs/dbraw/zinc/37/93/02/569379302.db2.gz XVBIFBXVSZPFNL-KBPBESRZSA-N 0 0 403.443 -0.179 50 0 HBAARN Cc1cccn2c(=O)c3c(nc12)N1CCOC[C@@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O ZINC000002347331 132252978 /nfs/dbraw/zinc/25/29/78/132252978.db2.gz FBWLTNBFDWGUQD-CYBMUJFWSA-N 0 0 411.418 -0.199 50 0 HBAARN Cc1cccn2c(=O)c3c(nc12)N1CCOC[C@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O ZINC000002347332 132252953 /nfs/dbraw/zinc/25/29/53/132252953.db2.gz FBWLTNBFDWGUQD-ZDUSSCGKSA-N 0 0 411.418 -0.199 50 0 HBAARN C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1 ZINC000002360368 569386479 /nfs/dbraw/zinc/38/64/79/569386479.db2.gz WPIASLLTXYOBQF-HNNXBMFYSA-N 0 0 404.515 -0.002 50 0 HBAARN C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1 ZINC000002360371 569386381 /nfs/dbraw/zinc/38/63/81/569386381.db2.gz WPIASLLTXYOBQF-OAHLLOKOSA-N 0 0 404.515 -0.002 50 0 HBAARN CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1 ZINC000002417855 569397528 /nfs/dbraw/zinc/39/75/28/569397528.db2.gz QNNQMLSPARZWGX-UHFFFAOYSA-N 0 0 402.484 -0.243 50 0 HBAARN Cn1c2nc(N3CCOCC3)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000002425145 569398467 /nfs/dbraw/zinc/39/84/67/569398467.db2.gz WEWSLVLECUNWOT-AWEZNQCLSA-N 0 0 415.450 -0.290 50 0 HBAARN Cn1c2nc(N3CCOCC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000002425146 569398518 /nfs/dbraw/zinc/39/85/18/569398518.db2.gz WEWSLVLECUNWOT-CQSZACIVSA-N 0 0 415.450 -0.290 50 0 HBAARN Cn1c2nc(NCCO)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000002475335 560560025 /nfs/dbraw/zinc/56/00/25/560560025.db2.gz ODZDFAJGKZBKMP-NSHDSACASA-N 0 0 409.830 -0.079 50 0 biogenic,in-vitro HBAARN Cn1c2nc(NCCO)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000002475336 560559967 /nfs/dbraw/zinc/55/99/67/560559967.db2.gz ODZDFAJGKZBKMP-LLVKDONJSA-N 0 0 409.830 -0.079 50 0 biogenic,in-vitro HBAARN Cc1ccccc1OC[C@H](O)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C ZINC000002481058 557351461 /nfs/dbraw/zinc/35/14/61/557351461.db2.gz VSMNVLXTEQOVTB-CYBMUJFWSA-N 0 0 403.439 -0.414 50 0 biogenic HBAARN Cc1ccccc1OC[C@@H](O)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C ZINC000002481061 557351382 /nfs/dbraw/zinc/35/13/82/557351382.db2.gz VSMNVLXTEQOVTB-ZDUSSCGKSA-N 0 0 403.439 -0.414 50 0 biogenic HBAARN Cn1c2c(c(=O)n(C)c1=O)[C@@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000002487759 568775457 /nfs/dbraw/zinc/77/54/57/568775457.db2.gz RCHZUTKPZVEPCR-AWEZNQCLSA-N 0 0 418.353 -0.228 50 0 HBAARN Cn1c2c(c(=O)n(C)c1=O)[C@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000002487761 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ZINC000008849221 571126240 /nfs/dbraw/zinc/12/62/40/571126240.db2.gz RGFFQGSDBZRWBP-OAHLLOKOSA-N 0 0 401.423 -0.140 50 0 HBAARN CCOc1ccc(N2CCn3c2nn(CC(=O)N2CCOCC2)c(=O)c3=O)cc1 ZINC000008849365 571126256 /nfs/dbraw/zinc/12/62/56/571126256.db2.gz IWSPUBXHOGOIKY-UHFFFAOYSA-N 0 0 401.423 -0.186 50 0 HBAARN O=C(COC(=O)CCNS(=O)(=O)c1cccs1)N[C@@H]1CCS(=O)(=O)C1 ZINC000008882334 571140527 /nfs/dbraw/zinc/14/05/27/571140527.db2.gz DOTWGJGVQVKFSD-SNVBAGLBSA-N 0 0 410.495 -0.737 50 0 HBAARN O=C(COC(=O)CCNS(=O)(=O)c1cccs1)N[C@H]1CCS(=O)(=O)C1 ZINC000008882338 571140581 /nfs/dbraw/zinc/14/05/81/571140581.db2.gz DOTWGJGVQVKFSD-JTQLQIEISA-N 0 0 410.495 -0.737 50 0 HBAARN O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000008921260 571158384 /nfs/dbraw/zinc/15/83/84/571158384.db2.gz SNMXOADPIIGLNP-UHFFFAOYSA-N 0 0 406.420 -0.312 50 0 HBAARN Cn1c2nc(SCC(N)=O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000008934535 571163739 /nfs/dbraw/zinc/16/37/39/571163739.db2.gz 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