smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@@H+](C)Cc1ncccc1O 1138391625 757886785 /nfs/dbraw/zinc/88/67/85/757886785.db2.gz QTCIONDCNYBUKB-UHFFFAOYSA-N 1 1 194.278 1.875 1 0 ADAFMO C[C@H]1CC[C@@H]2[C@@H](CO)C[N@H+](C)C[C@H]12 899691 560179459 /nfs/dbraw/zinc/17/94/59/560179459.db2.gz CRVXJVHSLVEDRI-LNFKQOIKSA-N 1 1 183.295 1.203 1 0 in-vitro ADAFMO C[C@H]1CC[C@H]2[C@@H](CO)C[N@H+](C)C[C@H]12 4098474 560195753 /nfs/dbraw/zinc/19/57/53/560195753.db2.gz CRVXJVHSLVEDRI-ZRUFSTJUSA-N 1 1 183.295 1.203 1 0 in-vitro ADAFMO C[C@@H]1CC[C@H]2[C@@H](CO)C[N@H+](C)C[C@H]12 4098473 560195797 /nfs/dbraw/zinc/19/57/97/560195797.db2.gz CRVXJVHSLVEDRI-CHWFTXMASA-N 1 1 183.295 1.203 1 0 in-vitro ADAFMO C[C@H]1CC[C@H]2[C@H]1C[N@@H+](C)C[C@@H]2CO 8552099 560209473 /nfs/dbraw/zinc/20/94/73/560209473.db2.gz CRVXJVHSLVEDRI-ZDCRXTMVSA-N 1 1 183.295 1.203 1 0 biogenic,in-vitro ADAFMO C[N@H+]1CC[C@@H](OCc2cccnc2)C1 26655430 1169061350 /nfs/dbraw/zinc/06/13/50/1169061350.db2.gz CTAATVHKKXZRNM-LLVKDONJSA-N 1 1 192.262 1.302 1 0 ADAFMO C[N@H+]1CC[C@H](OCc2cccnc2)C1 26655435 1169063460 /nfs/dbraw/zinc/06/34/60/1169063460.db2.gz CTAATVHKKXZRNM-NSHDSACASA-N 1 1 192.262 1.302 1 0 ADAFMO C[N@@H+]1CC=C(c2ccncc2F)CC1 36237995 1169075841 /nfs/dbraw/zinc/07/58/41/1169075841.db2.gz OXLXXCSCZVRSSJ-UHFFFAOYSA-N 1 1 192.237 1.940 1 0 ADAFMO C1=C(c2cncnc2)C2CC[NH+]1CC2 13519480 166074415 /nfs/dbraw/zinc/07/44/15/166074415.db2.gz XGAQURNJDQGJTL-UHFFFAOYSA-N 1 1 187.246 1.543 1 0 ADAFMO C=Cn1ncc(C2=CCC[N@H+](C)C2)n1 13739818 166226353 /nfs/dbraw/zinc/22/63/53/166226353.db2.gz GUEWFPSNCOYHDG-UHFFFAOYSA-N 1 1 190.250 1.098 1 0 ADAFMO CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)[N@@H+](C)C2 13446485 166290575 /nfs/dbraw/zinc/29/05/75/166290575.db2.gz FSBJEHDHWKZHJV-IVZWLZJFSA-N 1 1 183.251 1.032 1 0 ADAFMO CC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1[N@H+]2C 34115790 166291566 /nfs/dbraw/zinc/29/15/66/166291566.db2.gz SEGNDTHRZAYKPQ-KXUCPTDWSA-N 1 1 183.251 1.175 1 0 ADAFMO CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)C[N@@H+]2C 13446488 166291809 /nfs/dbraw/zinc/29/18/09/166291809.db2.gz FSBJEHDHWKZHJV-UTLUCORTSA-N 1 1 183.251 1.032 1 0 ADAFMO CC(=O)O[C@H]1C[C@@H]2C[C@H](C1)C[N@@H+]2C 13446483 166292125 /nfs/dbraw/zinc/29/21/25/166292125.db2.gz FSBJEHDHWKZHJV-KXUCPTDWSA-N 1 1 183.251 1.032 1 0 ADAFMO CC(=O)O[C@H]1C[C@@H]2CCC[C@H]1[N@H+]2C 13779729 166292882 /nfs/dbraw/zinc/29/28/82/166292882.db2.gz SEGNDTHRZAYKPQ-AEJSXWLSSA-N 1 1 183.251 1.175 1 0 ADAFMO CC(=O)O[C@H]1C[C@H]2CCC[C@@H]1[N@H+]2C 34115791 166293110 /nfs/dbraw/zinc/29/31/10/166293110.db2.gz SEGNDTHRZAYKPQ-UTLUCORTSA-N 1 1 183.251 1.175 1 0 ADAFMO CC(=O)O[C@H]1C[C@@H]2C[C@H](C1)[N@@H+](C)C2 13446480 166293277 /nfs/dbraw/zinc/29/32/77/166293277.db2.gz FSBJEHDHWKZHJV-AEJSXWLSSA-N 1 1 183.251 1.032 1 0 ADAFMO CC[N@@H+](C)CCc1cncc(OC)c1 28526520 167138903 /nfs/dbraw/zinc/13/89/03/167138903.db2.gz TUZJJRRFQCSPAI-UHFFFAOYSA-N 1 1 194.278 1.584 1 0 ADAFMO CC[N@@H+](C)CCOc1cccnc1 13444145 167139358 /nfs/dbraw/zinc/13/93/58/167139358.db2.gz IGHCCJIYQAMMPL-UHFFFAOYSA-N 1 1 180.251 1.412 1 0 ADAFMO CC[N@@H+](C)CCOc1cnccc1F 26147306 167139366 /nfs/dbraw/zinc/13/93/66/167139366.db2.gz PMNXSUMBYFZVCT-UHFFFAOYSA-N 1 1 198.241 1.551 1 0 ADAFMO CC[N@@H+](C)CCOc1ccc(C)nc1 26150850 167139611 /nfs/dbraw/zinc/13/96/11/167139611.db2.gz WPUSWWXLRXYABY-UHFFFAOYSA-N 1 1 194.278 1.721 1 0 ADAFMO CC[N@@H+](C)CCc1cnccc1OC 28524723 167140803 /nfs/dbraw/zinc/14/08/03/167140803.db2.gz NPEQTKAGKXQEPX-UHFFFAOYSA-N 1 1 194.278 1.584 1 0 ADAFMO CC[N@@H+](C)CCc1ccc(C)nc1 28526525 167141709 /nfs/dbraw/zinc/14/17/09/167141709.db2.gz RIBCHPXNYZDOTB-UHFFFAOYSA-N 1 1 178.279 1.884 1 0 ADAFMO CC[N@H+](C)Cc1cnccc1F 26156869 167143603 /nfs/dbraw/zinc/14/36/03/167143603.db2.gz DEWNPWIUGZKTJV-UHFFFAOYSA-N 1 1 168.215 1.672 1 0 ADAFMO CC[N@@H+](C)Cc1cnccc1F 26156869 167143608 /nfs/dbraw/zinc/14/36/08/167143608.db2.gz DEWNPWIUGZKTJV-UHFFFAOYSA-N 1 1 168.215 1.672 1 0 ADAFMO CC[N@H+]1C[C@H]2[C@@H]3CC[C@@](C)(O3)[C@@H]2C1 13154314 167226653 /nfs/dbraw/zinc/22/66/53/167226653.db2.gz KKVYBXVQERIFHZ-CHWFTXMASA-N 1 1 181.279 1.506 1 0 ADAFMO CC[N@@H+]1C[C@@H]2[C@H](C1)[C@@H]1CC[C@@]2(C)O1 13154313 167229207 /nfs/dbraw/zinc/22/92/07/167229207.db2.gz KKVYBXVQERIFHZ-ZRUFSTJUSA-N 1 1 181.279 1.506 1 0 ADAFMO CCOC(=O)C1=CCC[N@H+](C(C)C)C1 27639732 167328362 /nfs/dbraw/zinc/32/83/62/167328362.db2.gz IRLZTWAZBFFBMI-UHFFFAOYSA-N 1 1 197.278 1.590 1 0 ADAFMO COCc1cc([C@H]2CCC[N@H+]2C)on1 27517910 168194582 /nfs/dbraw/zinc/19/45/82/168194582.db2.gz RNUCFJAUNPLEFL-SECBINFHSA-N 1 1 196.250 1.588 1 0 ADAFMO CO[C@H]1C[C@@H](c2cccnc2)[N@@H+](C)C1 27102214 168219038 /nfs/dbraw/zinc/21/90/38/168219038.db2.gz COCAXJNYJBLNJG-QWRGUYRKSA-N 1 1 192.262 1.473 1 0 ADAFMO COc1ccncc1[C@H]1CCC[N@H+]1C 28523363 168279182 /nfs/dbraw/zinc/27/91/82/168279182.db2.gz BMUIGBRHRHUIOZ-SNVBAGLBSA-N 1 1 192.262 1.857 1 0 ADAFMO COc1cnc(C2=CCC[N@@H+](C)C2)o1 29461905 168279912 /nfs/dbraw/zinc/27/99/12/168279912.db2.gz KAWMAYOTFSSNTA-UHFFFAOYSA-N 1 1 194.234 1.402 1 0 ADAFMO COc1ccncc1[C@@H]1CCC[N@H+]1C 28523362 168280196 /nfs/dbraw/zinc/28/01/96/168280196.db2.gz BMUIGBRHRHUIOZ-JTQLQIEISA-N 1 1 192.262 1.857 1 0 ADAFMO COc1cncc([C@@H]2CCC[N@H+]2C)c1 13444079 168280840 /nfs/dbraw/zinc/28/08/40/168280840.db2.gz UVQCAYYACHJVKG-NSHDSACASA-N 1 1 192.262 1.857 1 0 ADAFMO COc1cncc([C@H]2CCC[N@H+]2C)c1 13444082 168281447 /nfs/dbraw/zinc/28/14/47/168281447.db2.gz UVQCAYYACHJVKG-LLVKDONJSA-N 1 1 192.262 1.857 1 0 ADAFMO CSc1nncc2c(C)[nH+]c(C)n12 29416991 168318598 /nfs/dbraw/zinc/31/85/98/168318598.db2.gz OXCFZIBPAYAGLO-UHFFFAOYSA-N 1 1 194.263 1.463 1 0 ADAFMO Cc1noc([C@@H]2CCCC[N@H+](C)C2)n1 26648983 169000670 /nfs/dbraw/zinc/00/06/70/169000670.db2.gz GOMQSVGXJOMOBS-SECBINFHSA-N 1 1 195.266 1.577 1 0 ADAFMO Cc1nsc(C2=CCC[N@@H+](C)C2)n1 52585692 169005719 /nfs/dbraw/zinc/00/57/19/169005719.db2.gz CMKCEMCPMOKOOH-UHFFFAOYSA-N 1 1 195.291 1.565 1 0 ADAFMO Cc1nsc(C2=CCC[N@H+](C)C2)n1 52585692 169005722 /nfs/dbraw/zinc/00/57/22/169005722.db2.gz CMKCEMCPMOKOOH-UHFFFAOYSA-N 1 1 195.291 1.565 1 0 ADAFMO Cc1nsc([C@@H]2CCC[N@H+](C)C2)n1 103276513 169007802 /nfs/dbraw/zinc/00/78/02/169007802.db2.gz LJAAFSZJQOIEES-MRVPVSSYSA-N 1 1 197.307 1.656 1 0 ADAFMO Cc1nsc([C@H]2CCC[N@H+](C)C2)n1 103276515 169008002 /nfs/dbraw/zinc/00/80/02/169008002.db2.gz LJAAFSZJQOIEES-QMMMGPOBSA-N 1 1 197.307 1.656 1 0 ADAFMO Fc1ccc(CNC2=[NH+]CCO2)cc1 103195316 169083132 /nfs/dbraw/zinc/08/31/32/169083132.db2.gz FQYAHAARRZIJLP-UHFFFAOYSA-N 1 1 194.209 1.302 1 0 ADAFMO O=C1OCC[C@H]1[NH2+]C1CCCCC1 19876697 169391684 /nfs/dbraw/zinc/39/16/84/169391684.db2.gz WAWRIMMOQCBVNL-SECBINFHSA-N 1 1 183.251 1.224 1 0 ADAFMO c1c[nH+]c(C23C4C5C6C4C2C6C53)[nH]1 12967627 171026356 /nfs/dbraw/zinc/02/63/56/171026356.db2.gz SWUWHMZSBVEKIF-UHFFFAOYSA-N 1 1 170.215 1.029 1 0 ADAFMO C[N@@H+]1CCC=C(c2cnsn2)C1 13456732 171027474 /nfs/dbraw/zinc/02/74/74/171027474.db2.gz UCJUMFDXIJNLOK-UHFFFAOYSA-N 1 1 181.264 1.257 1 0 ADAFMO C[N@H+]1CCC=C(c2cnsn2)C1 13456732 171027477 /nfs/dbraw/zinc/02/74/77/171027477.db2.gz UCJUMFDXIJNLOK-UHFFFAOYSA-N 1 1 181.264 1.257 1 0 ADAFMO C[N@H+]1CCCC[C@@H]1CN1CCCC1=O 13554178 171028230 /nfs/dbraw/zinc/02/82/30/171028230.db2.gz RGUZEZFAOIJNDX-SNVBAGLBSA-N 1 1 196.294 1.093 1 0 ADAFMO C[N@H+]1CCCC[C@H]1CN1CCCC1=O 13554179 171028493 /nfs/dbraw/zinc/02/84/93/171028493.db2.gz RGUZEZFAOIJNDX-JTQLQIEISA-N 1 1 196.294 1.093 1 0 ADAFMO C[N@@H+]1CCC=C(c2ncns2)C1 26168472 171044097 /nfs/dbraw/zinc/04/40/97/171044097.db2.gz QQNCAJNVFNTKFY-UHFFFAOYSA-N 1 1 181.264 1.257 1 0 ADAFMO C[N@H+]1CCC=C(c2ncns2)C1 26168472 171044099 /nfs/dbraw/zinc/04/40/99/171044099.db2.gz QQNCAJNVFNTKFY-UHFFFAOYSA-N 1 1 181.264 1.257 1 0 ADAFMO CN1CCC[C@@H]([C@@H]2CCC[N@@H+]2C)C1 26826130 171045715 /nfs/dbraw/zinc/04/57/15/171045715.db2.gz LGMQKWYKBNHSOY-MNOVXSKESA-N 1 1 182.311 1.422 1 0 ADAFMO CN1CCC[C@@H]([C@@H]2CCC[N@H+]2C)C1 26826130 171045717 /nfs/dbraw/zinc/04/57/17/171045717.db2.gz LGMQKWYKBNHSOY-MNOVXSKESA-N 1 1 182.311 1.422 1 0 ADAFMO Cc1ccccc1COC1=[NH+]CCN1 45299429 171092638 /nfs/dbraw/zinc/09/26/38/171092638.db2.gz LGTDYALRCIBCMI-UHFFFAOYSA-N 1 1 190.246 1.471 1 0 ADAFMO