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 757886782 /nfs/dbraw/zinc/88/67/82/757886782.db2.gz QTCIONDCNYBUKB-UHFFFAOYSA-N 1 0 194.278 1.875 1 0 ADAFRO Fc1cc(C2=CC[NH2+]CC2)ccn1 1240468685 764855822 /nfs/dbraw/zinc/85/58/22/764855822.db2.gz VURGMGNGKBEGAI-UHFFFAOYSA-N 1 0 178.210 1.597 2 0 ADAFRO CC1(C)O[C@@]2(C)CC[C@@H]1[C@H]([NH3+])C2 85543359 560071013 /nfs/dbraw/zinc/07/10/13/560071013.db2.gz FEJDJQIZYOFVPP-MRTMQBJTSA-N 1 0 169.268 1.681 1 0 biogenic,in-vitro ADAFRO CCc1cc([C@@H](O)C[NH2+]C)ccc1O 85510758 560073925 /nfs/dbraw/zinc/07/39/25/560073925.db2.gz OPQHESMJSURUMK-NSHDSACASA-N 1 0 195.262 1.207 1 0 biogenic,in-vitro ADAFRO C[C@@H]([C@H](O)c1cccc(O)c1)[NH+](C)C 85486989 560076155 /nfs/dbraw/zinc/07/61/55/560076155.db2.gz SELBTCUJQZFSFO-KWQFWETISA-N 1 0 195.262 1.376 1 0 biogenic,in-vitro ADAFRO C[C@H]1CC[C@@H]2[C@@H](CO)C[N@@H+](C)C[C@H]12 899691 560179457 /nfs/dbraw/zinc/17/94/57/560179457.db2.gz CRVXJVHSLVEDRI-LNFKQOIKSA-N 1 0 183.295 1.203 1 0 in-vitro ADAFRO C[C@H]1CC[C@H]2[C@@H](CO)C[N@@H+](C)C[C@H]12 4098474 560195752 /nfs/dbraw/zinc/19/57/52/560195752.db2.gz CRVXJVHSLVEDRI-ZRUFSTJUSA-N 1 0 183.295 1.203 1 0 in-vitro ADAFRO C[C@@H]1CC[C@H]2[C@@H](CO)C[N@@H+](C)C[C@H]12 4098473 560195796 /nfs/dbraw/zinc/19/57/96/560195796.db2.gz CRVXJVHSLVEDRI-CHWFTXMASA-N 1 0 183.295 1.203 1 0 in-vitro ADAFRO c1cc[n+]2ccccc2c1 6095103 560205256 /nfs/dbraw/zinc/20/52/56/560205256.db2.gz GUOHRXPYGSKUGT-UHFFFAOYSA-N 1 0 130.170 1.425 1 0 in-vitro ADAFRO C[C@H]1CC[C@H]2[C@H]1C[N@H+](C)C[C@@H]2CO 8552099 560209471 /nfs/dbraw/zinc/20/94/71/560209471.db2.gz CRVXJVHSLVEDRI-ZDCRXTMVSA-N 1 0 183.295 1.203 1 0 biogenic,in-vitro ADAFRO c1ccc(OCC[NH+]2CCCC2)nc1 26660491 1169060871 /nfs/dbraw/zinc/06/08/71/1169060871.db2.gz AAZDKMVAZVCUOJ-UHFFFAOYSA-N 1 0 192.262 1.556 1 0 ADAFRO C[N@@H+]1CC[C@@H](OCc2cccnc2)C1 26655430 1169061340 /nfs/dbraw/zinc/06/13/40/1169061340.db2.gz CTAATVHKKXZRNM-LLVKDONJSA-N 1 0 192.262 1.302 1 0 ADAFRO C[N@@H+]1CC[C@H](OCc2cccnc2)C1 26655435 1169063450 /nfs/dbraw/zinc/06/34/50/1169063450.db2.gz CTAATVHKKXZRNM-NSHDSACASA-N 1 0 192.262 1.302 1 0 ADAFRO C[N@H+]1CC=C(c2ccncc2F)CC1 36237995 1169075830 /nfs/dbraw/zinc/07/58/30/1169075830.db2.gz OXLXXCSCZVRSSJ-UHFFFAOYSA-N 1 0 192.237 1.940 1 0 ADAFRO CC1=C(C)[N+](=O)[C@@H]2CCCC[C@H]2N1O 12408882 571963069 /nfs/dbraw/zinc/96/30/69/571963069.db2.gz GVQITOMIIWGZEP-NXEZZACHSA-N 1 0 196.250 1.254 1 0 ADAFRO C(=C1\C[NH+]2CCC1CC2)\c1ccno1 13802453 166044169 /nfs/dbraw/zinc/04/41/69/166044169.db2.gz IRAGZGBYFXJJQK-JXMROGBWSA-N 1 0 190.246 1.784 1 0 ADAFRO C/C=C/C[C@@H]1COCCC(N)=[NH+]1 26578739 166063586 /nfs/dbraw/zinc/06/35/86/166063586.db2.gz TVHKACZATXIHPC-UFUPEUMYSA-N 1 0 168.240 1.099 1 0 ADAFRO C/C=C/C[C@H]1COCCC(N)=[NH+]1 26578740 166063664 /nfs/dbraw/zinc/06/36/64/166063664.db2.gz TVHKACZATXIHPC-SGJFDWMWSA-N 1 0 168.240 1.099 1 0 ADAFRO COc1cccc2s[s+]nc12 17188030 166071950 /nfs/dbraw/zinc/07/19/50/166071950.db2.gz FSFLMIZGLQGKLM-UHFFFAOYSA-N 1 0 184.265 1.835 1 0 ADAFRO C1=C(c2cccnc2)C[C@H]2CC[C@@H]1[NH2+]2 26170878 166073362 /nfs/dbraw/zinc/07/33/62/166073362.db2.gz OWYJMZSLCXNXPU-NWDGAFQWSA-N 1 0 186.258 1.989 1 0 ADAFRO C1=C(c2ccnnc2)C[C@@H]2CC[C@H]1[NH2+]2 13519436 166073368 /nfs/dbraw/zinc/07/33/68/166073368.db2.gz ADEKQOUMJLHXMB-MNOVXSKESA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2cncnc2)C[C@H]2CC[C@@H]1[NH2+]2 26171102 166073853 /nfs/dbraw/zinc/07/38/53/166073853.db2.gz YRPAYKLGUKJCAP-WDEREUQCSA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2cncnc2)C[C@@H]2CC[C@H]1[NH2+]2 13519431 166073925 /nfs/dbraw/zinc/07/39/25/166073925.db2.gz YRPAYKLGUKJCAP-MNOVXSKESA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2cncnc2)[C@@H]2CC[C@H](C1)[NH2+]2 26170097 166073970 /nfs/dbraw/zinc/07/39/70/166073970.db2.gz DZWBSHFXIBVGAJ-ONGXEEELSA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2cnccn2)C[C@H]2CC[C@@H]1[NH2+]2 26168490 166074044 /nfs/dbraw/zinc/07/40/44/166074044.db2.gz ZPKLNSJXIPUVEJ-VHSXEESVSA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2cncnc2)C2CCN1CC2 13519480 166074412 /nfs/dbraw/zinc/07/44/12/166074412.db2.gz XGAQURNJDQGJTL-UHFFFAOYSA-N 1 0 187.246 1.543 1 0 ADAFRO C1=C(c2cnccn2)[C@@H]2CC[C@H](C1)[NH2+]2 26170374 166074458 /nfs/dbraw/zinc/07/44/58/166074458.db2.gz NJMBRPAGZQLUMU-WPRPVWTQSA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2cnccn2)C[C@@H]2CC[C@H]1[NH2+]2 13519426 166074580 /nfs/dbraw/zinc/07/45/80/166074580.db2.gz ZPKLNSJXIPUVEJ-ZJUUUORDSA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2ccnnc2)[C@@H]2CC[C@H](C1)[NH2+]2 26171113 166074718 /nfs/dbraw/zinc/07/47/18/166074718.db2.gz XSDOMCAELAEHFH-ONGXEEELSA-N 1 0 187.246 1.384 1 0 ADAFRO C1=C(c2cccnc2)[C@@H]2CC[C@H](C1)[NH2+]2 26173356 166074979 /nfs/dbraw/zinc/07/49/79/166074979.db2.gz AONUHPWWLDAFQS-JQWIXIFHSA-N 1 0 186.258 1.989 1 0 ADAFRO C1=C[C@@H]2[C@H]3C[NH2+]C[C@H]3[C@H]1[C@H]1C[C@H]12 169327268 166077146 /nfs/dbraw/zinc/07/71/46/166077146.db2.gz GRDWJMWYLYEGON-PCKUECCUSA-N 1 0 161.248 1.274 1 0 ADAFRO C1=C[C@@H]2C3C4[C@@H]5C=C[C@H]4C4(C[NH2+]CC524)[C@@H]13 195393853 166078271 /nfs/dbraw/zinc/07/82/71/166078271.db2.gz TZIOFWBGOYMEIA-SCTILFKYSA-N 1 0 197.281 1.440 1 0 ADAFRO C1CN2C(=[NH+]1)C1C[C@H]3CC2C[C@@H](C1)C3 169333806 166096217 /nfs/dbraw/zinc/09/62/17/166096217.db2.gz AUACJSBMVQZOOZ-IXBNRNDTSA-N 1 0 190.290 1.909 1 0 ADAFRO C1C[C@@H]2C[C@H]1[C@@H]1C[NH2+][C@@H]21 195518196 166105740 /nfs/dbraw/zinc/10/57/40/166105740.db2.gz SMYDSCCMFGGJQF-YWIQKCBGSA-N 1 0 123.199 1.004 1 0 ADAFRO C1C[C@@H]2C[C@H]1[C@@H]1[NH2+]C[C@H]12 195518195 166107290 /nfs/dbraw/zinc/10/72/90/166107290.db2.gz SMYDSCCMFGGJQF-KVPKETBZSA-N 1 0 123.199 1.004 1 0 ADAFRO C1[NH2+]CC23CC4CC12CC4C3 103281771 166108545 /nfs/dbraw/zinc/10/85/45/166108545.db2.gz WXVQHJFWVBVRAC-UHFFFAOYSA-N 1 0 149.237 1.396 1 0 ADAFRO C=C1C=CC=CC1=[NH2+] 64625093 166144988 /nfs/dbraw/zinc/14/49/88/166144988.db2.gz JTRAPHDTVNJQPR-UHFFFAOYSA-N 1 0 105.140 1.688 1 0 in-vitro ADAFRO C1C2CC3CC1CC(C2)C31C[NH2+]1 28900919 166082568 /nfs/dbraw/zinc/08/25/68/166082568.db2.gz HAOJJDNCFKBOOH-UHFFFAOYSA-N 1 0 163.264 1.785 1 0 ADAFRO C=Cn1ncc(C2=CCC[N@@H+](C)C2)n1 13739818 166226352 /nfs/dbraw/zinc/22/63/52/166226352.db2.gz GUEWFPSNCOYHDG-UHFFFAOYSA-N 1 0 190.250 1.098 1 0 ADAFRO CC(=[NH2+])Nc1ccc(CNO)cc1 26726774 166230879 /nfs/dbraw/zinc/23/08/79/166230879.db2.gz BPUMUQZHVYJHBP-UHFFFAOYSA-N 1 0 179.223 1.574 1 0 ADAFRO CC(=[NH2+])Nc1ccc(CO)cc1 26722526 166231413 /nfs/dbraw/zinc/23/14/13/166231413.db2.gz CTOAPEGMYTXQIJ-UHFFFAOYSA-N 1 0 164.208 1.588 1 0 ADAFRO CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)[N@H+](C)C2 13446485 166290569 /nfs/dbraw/zinc/29/05/69/166290569.db2.gz FSBJEHDHWKZHJV-IVZWLZJFSA-N 1 0 183.251 1.032 1 0 ADAFRO CC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1[N@@H+]2C 34115790 166291562 /nfs/dbraw/zinc/29/15/62/166291562.db2.gz SEGNDTHRZAYKPQ-KXUCPTDWSA-N 1 0 183.251 1.175 1 0 ADAFRO CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)C[N@H+]2C 13446488 166291806 /nfs/dbraw/zinc/29/18/06/166291806.db2.gz FSBJEHDHWKZHJV-UTLUCORTSA-N 1 0 183.251 1.032 1 0 ADAFRO CC(=O)O[C@H]1C[C@@H]2C[C@H](C1)C[N@H+]2C 13446483 166292124 /nfs/dbraw/zinc/29/21/24/166292124.db2.gz FSBJEHDHWKZHJV-KXUCPTDWSA-N 1 0 183.251 1.032 1 0 ADAFRO CC(=O)O[C@H]1C[C@@H]2CCC[C@H]1[N@@H+]2C 13779729 166292880 /nfs/dbraw/zinc/29/28/80/166292880.db2.gz SEGNDTHRZAYKPQ-AEJSXWLSSA-N 1 0 183.251 1.175 1 0 ADAFRO CC(=O)O[C@H]1C[C@H]2CCC[C@@H]1[N@@H+]2C 34115791 166293107 /nfs/dbraw/zinc/29/31/07/166293107.db2.gz SEGNDTHRZAYKPQ-UTLUCORTSA-N 1 0 183.251 1.175 1 0 ADAFRO CC(=O)O[C@H]1C[C@@H]2C[C@H](C1)[N@H+](C)C2 13446480 166293275 /nfs/dbraw/zinc/29/32/75/166293275.db2.gz FSBJEHDHWKZHJV-AEJSXWLSSA-N 1 0 183.251 1.032 1 0 ADAFRO CC(=O)[C@@H]([NH3+])COCc1ccccc1 53683501 166298490 /nfs/dbraw/zinc/29/84/90/166298490.db2.gz ISLRAQPEXPIKDJ-NSHDSACASA-N 1 0 193.246 1.120 1 0 in-vivo ADAFRO CC(C)CCCN1CC[NH+]=C1N(C)C 15924631 166439162 /nfs/dbraw/zinc/43/91/62/166439162.db2.gz JUUFSYMZTKCUMX-UHFFFAOYSA-N 1 0 197.326 1.656 3 0 ADAFRO CC(C)CCN1C(N(C)C)=[NH+]C[C@@H]1C 36386703 166442158 /nfs/dbraw/zinc/44/21/58/166442158.db2.gz ARMSNUAYKHMHFA-JTQLQIEISA-N 1 0 197.326 1.654 3 0 ADAFRO CC(C)CCN1CC[NH+]=C1N(C)C 36386680 166442624 /nfs/dbraw/zinc/44/26/24/166442624.db2.gz JQFXGOKNJVWUFS-UHFFFAOYSA-N 1 0 183.299 1.266 3 0 ADAFRO CC/C(C)=C/OC(=O)[C@@H]1CNC=[NH+]C1 13761744 166657532 /nfs/dbraw/zinc/65/75/32/166657532.db2.gz BJUMJKCDUXMCCN-SOFGYWHQSA-N 1 0 196.250 1.091 1 0 ADAFRO CC1(C)OC[C@@]2(C[NH+]3CCC2CC3)O1 13454522 166696128 /nfs/dbraw/zinc/69/61/28/166696128.db2.gz SKIHOOFFVUKSNN-LLVKDONJSA-N 1 0 197.278 1.234 1 0 ADAFRO CC1(C)[C@H]2CC[C@](C[NH3+])(C2)[C@@H]1O 5963979 166702400 /nfs/dbraw/zinc/70/24/00/166702400.db2.gz HQNXREZGKYCHPT-QXFUBDJGSA-N 1 0 169.268 1.132 1 0 ADAFRO CCC(=O)O[C@H]1C[C@H]2CCC[C@@H]1[NH2+]2 26505136 166773964 /nfs/dbraw/zinc/77/39/64/166773964.db2.gz GSTSHGWHXRRCHO-VGMNWLOBSA-N 1 0 183.251 1.223 1 0 ADAFRO CCC1=[N+](CC)CCN1CC 1639393 166810385 /nfs/dbraw/zinc/81/03/85/166810385.db2.gz DJELCITUZVINNO-UHFFFAOYSA-N 1 0 155.265 1.163 1 0 ADAFRO CCCC(=O)O[C@H]1C[C@H]2CCC[C@@H]1[NH2+]2 26569180 166832743 /nfs/dbraw/zinc/83/27/43/166832743.db2.gz XRZNGMKTXPZHBE-UTLUCORTSA-N 1 0 197.278 1.613 1 0 ADAFRO CCCCC[n+]1ccc(N)cc1 103214905 166875763 /nfs/dbraw/zinc/87/57/63/166875763.db2.gz FMIAAFYACNQOSU-UHFFFAOYSA-O 1 0 165.260 1.747 1 0 ADAFRO CCCC[C@@H]1C[NH+]=C(N)N1CCCC 12726826 166920507 /nfs/dbraw/zinc/92/05/07/166920507.db2.gz IUNTZQCOOFTEJQ-SNVBAGLBSA-N 1 0 197.326 1.976 3 0 ADAFRO CCC[C@@H]1CC=C(C(=O)OCC)C[NH2+]1 13823735 167054192 /nfs/dbraw/zinc/05/41/92/167054192.db2.gz PBDLIDFHSGTPFH-SNVBAGLBSA-N 1 0 197.278 1.638 1 0 ADAFRO CCC[C@H]1CC=C(C(=O)OCC)C[NH2+]1 13823737 167087434 /nfs/dbraw/zinc/08/74/34/167087434.db2.gz PBDLIDFHSGTPFH-JTQLQIEISA-N 1 0 197.278 1.638 1 0 ADAFRO CCCn1ncc(C2=CCC[NH2+]C2)n1 13739807 167123550 /nfs/dbraw/zinc/12/35/50/167123550.db2.gz ABVGWLAAGJYZDT-UHFFFAOYSA-N 1 0 192.266 1.065 1 0 ADAFRO CC[N@H+](C)CCc1cncc(OC)c1 28526520 167138899 /nfs/dbraw/zinc/13/88/99/167138899.db2.gz TUZJJRRFQCSPAI-UHFFFAOYSA-N 1 0 194.278 1.584 1 0 ADAFRO CC[N@H+](C)CCOc1cccnc1 13444145 167139352 /nfs/dbraw/zinc/13/93/52/167139352.db2.gz IGHCCJIYQAMMPL-UHFFFAOYSA-N 1 0 180.251 1.412 1 0 ADAFRO CC[N@H+](C)CCOc1cnccc1F 26147306 167139362 /nfs/dbraw/zinc/13/93/62/167139362.db2.gz PMNXSUMBYFZVCT-UHFFFAOYSA-N 1 0 198.241 1.551 1 0 ADAFRO CC[N@H+](C)CCOc1ccc(C)nc1 26150850 167139607 /nfs/dbraw/zinc/13/96/07/167139607.db2.gz WPUSWWXLRXYABY-UHFFFAOYSA-N 1 0 194.278 1.721 1 0 ADAFRO CC[N@H+](C)CCc1cnccc1OC 28524723 167140799 /nfs/dbraw/zinc/14/07/99/167140799.db2.gz NPEQTKAGKXQEPX-UHFFFAOYSA-N 1 0 194.278 1.584 1 0 ADAFRO CC[N@H+](C)CCc1ccc(C)nc1 28526525 167141704 /nfs/dbraw/zinc/14/17/04/167141704.db2.gz RIBCHPXNYZDOTB-UHFFFAOYSA-N 1 0 178.279 1.884 1 0 ADAFRO CCN1CC[NH+]=C1Cc1cccnc1 13487909 167214793 /nfs/dbraw/zinc/21/47/93/167214793.db2.gz QJMVVNQNTCMXJJ-UHFFFAOYSA-N 1 0 189.262 1.358 1 0 ADAFRO CC[N@@H+]1C[C@H]2[C@@H]3CC[C@@](C)(O3)[C@@H]2C1 13154314 167226644 /nfs/dbraw/zinc/22/66/44/167226644.db2.gz KKVYBXVQERIFHZ-CHWFTXMASA-N 1 0 181.279 1.506 1 0 ADAFRO CC[N@H+]1C[C@@H]2[C@H](C1)[C@@H]1CC[C@@]2(C)O1 13154313 167229205 /nfs/dbraw/zinc/22/92/05/167229205.db2.gz KKVYBXVQERIFHZ-ZRUFSTJUSA-N 1 0 181.279 1.506 1 0 ADAFRO CC[NH2+]CCCCCCO[N+](=O)[O-] 71359417 167263803 /nfs/dbraw/zinc/26/38/03/167263803.db2.gz YXDWYEUNIKKGRF-UHFFFAOYSA-N 1 0 190.243 1.365 1 0 ADAFRO CC[NH2+][C@@]12CC[C@@H](C1)C(C)(C)C2=O 1862695 167294138 /nfs/dbraw/zinc/29/41/38/167294138.db2.gz OAJYRMXVFZZNSK-KWQFWETISA-N 1 0 181.279 1.744 1 0 ADAFRO CC[NH2+][C@]12CC[C@H](C1)C(C)(C)C2=O 1862694 167305524 /nfs/dbraw/zinc/30/55/24/167305524.db2.gz OAJYRMXVFZZNSK-LDYMZIIASA-N 1 0 181.279 1.744 1 0 ADAFRO CCOC(=O)C1=CCC[N@@H+](C(C)C)C1 27639732 167328358 /nfs/dbraw/zinc/32/83/58/167328358.db2.gz IRLZTWAZBFFBMI-UHFFFAOYSA-N 1 0 197.278 1.590 1 0 ADAFRO CC[C@@H](C)CCN1CC[NH+]=C1N(C)C 36386681 167451046 /nfs/dbraw/zinc/45/10/46/167451046.db2.gz GOFDYIIFAGACCB-SNVBAGLBSA-N 1 0 197.326 1.656 3 0 ADAFRO C[NH+]1CCC2(CC1)COC(C)(C)O2 27899146 167903372 /nfs/dbraw/zinc/90/33/72/167903372.db2.gz ZSGGVPJFRKPQGH-UHFFFAOYSA-N 1 0 185.267 1.234 1 0 ADAFRO C[NH2+][C@@H]1C[C@H]2O[C@@H]1c1ccccc12 29477854 168042667 /nfs/dbraw/zinc/04/26/67/168042667.db2.gz ORIVPRRHLYANQH-GMTAPVOTSA-N 1 0 175.231 1.791 1 0 ADAFRO C[NH2+][C@@H]1CCc2c(ccc(C)c2O)C1 27860309 168042939 /nfs/dbraw/zinc/04/29/39/168042939.db2.gz KNTJEXKRCOBZSG-SNVBAGLBSA-N 1 0 191.274 1.777 1 0 ADAFRO C[NH2+][C@@H]1CCc2c(O)cc(O)cc2C1 29326355 168043093 /nfs/dbraw/zinc/04/30/93/168043093.db2.gz BHCTTZLQEHPVBQ-MRVPVSSYSA-N 1 0 193.246 1.175 1 0 ADAFRO C[NH2+][C@@H]1[C@@H](C)[C@H]2CC[C@@H]1C2 17286756 168043745 /nfs/dbraw/zinc/04/37/45/168043745.db2.gz SRSJBDRTSTTYEE-RBXMUDONSA-N 1 0 139.242 1.640 1 0 ADAFRO C[NH2+][C@@]1(C)[C@@H](C(C)C)CC[C@]1(C)O 4127003 168046543 /nfs/dbraw/zinc/04/65/43/168046543.db2.gz WFYLMIPDAJFKSH-VWYCJHECSA-N 1 0 185.311 1.782 1 0 ADAFRO C[NH2+][C@@]1(C)[C@H](C(C)C)CC[C@@]1(C)O 4126999 168047078 /nfs/dbraw/zinc/04/70/78/168047078.db2.gz WFYLMIPDAJFKSH-AXFHLTTASA-N 1 0 185.311 1.782 1 0 ADAFRO C[NH2+][C@@]1(C)[C@H](C(C)C)CC[C@]1(C)O 99709 168047321 /nfs/dbraw/zinc/04/73/21/168047321.db2.gz WFYLMIPDAJFKSH-DCAQKATOSA-N 1 0 185.311 1.782 1 0 ADAFRO C[NH2+][C@@]1(C)[C@@H](C(C)C)CC[C@@]1(C)O 4127000 168047478 /nfs/dbraw/zinc/04/74/78/168047478.db2.gz WFYLMIPDAJFKSH-MXWKQRLJSA-N 1 0 185.311 1.782 1 0 ADAFRO C[NH2+][C@H]1CCc2c(O)cc(O)cc2C1 29326359 168058732 /nfs/dbraw/zinc/05/87/32/168058732.db2.gz BHCTTZLQEHPVBQ-QMMMGPOBSA-N 1 0 193.246 1.175 1 0 ADAFRO C[NH2+][C@H]1C[C@H]2O[C@@H]1c1ccccc12 29466641 168058769 /nfs/dbraw/zinc/05/87/69/168058769.db2.gz ORIVPRRHLYANQH-HBNTYKKESA-N 1 0 175.231 1.791 1 0 ADAFRO C[NH2+][C@H]1CCc2c(ccc(C)c2O)C1 27860314 168059140 /nfs/dbraw/zinc/05/91/40/168059140.db2.gz KNTJEXKRCOBZSG-JTQLQIEISA-N 1 0 191.274 1.777 1 0 ADAFRO C[NH2+][C@H]1[C@@H](C)[C@H]2CC[C@@H]1C2 17286752 168059174 /nfs/dbraw/zinc/05/91/74/168059174.db2.gz SRSJBDRTSTTYEE-MAUMQABQSA-N 1 0 139.242 1.640 1 0 ADAFRO CNc1cc[n+](C)c2ccccc12 36382716 168065189 /nfs/dbraw/zinc/06/51/89/168065189.db2.gz YJRKEDUUFPCPIO-UHFFFAOYSA-O 1 0 173.239 1.706 1 0 ADAFRO COC1=NO[C@@]2(C1)C[C@@H]1CC[C@H](C2)[NH2+]1 103043390 168145802 /nfs/dbraw/zinc/14/58/02/168145802.db2.gz DTAZQDZOYJXUJV-DIYOJNKTSA-N 1 0 196.250 1.020 1 0 ADAFRO COCc1cc([C@H]2CCC[N@@H+]2C)on1 27517910 168194580 /nfs/dbraw/zinc/19/45/80/168194580.db2.gz RNUCFJAUNPLEFL-SECBINFHSA-N 1 0 196.250 1.588 1 0 ADAFRO CO[C@@H]1CC2(CC[NH+](C)CC2)O[C@H]1C 13741185 168205591 /nfs/dbraw/zinc/20/55/91/168205591.db2.gz FXIOLNATUCENGS-VHSXEESVSA-N 1 0 199.294 1.275 1 0 ADAFRO CO[C@@H]1CC2(CC[NH+](C)CC2)O[C@@H]1C 13741183 168206530 /nfs/dbraw/zinc/20/65/30/168206530.db2.gz FXIOLNATUCENGS-NXEZZACHSA-N 1 0 199.294 1.275 1 0 ADAFRO CO[C@H]1CC2(CC[NH+](C)CC2)O[C@H]1C 13741186 168215506 /nfs/dbraw/zinc/21/55/06/168215506.db2.gz FXIOLNATUCENGS-UWVGGRQHSA-N 1 0 199.294 1.275 1 0 ADAFRO CO[C@H]1CC2(CC[NH+](C)CC2)O[C@@H]1C 13741184 168215604 /nfs/dbraw/zinc/21/56/04/168215604.db2.gz FXIOLNATUCENGS-ZJUUUORDSA-N 1 0 199.294 1.275 1 0 ADAFRO COc1cc[n+](C)c2ccccc12 900165 168242434 /nfs/dbraw/zinc/24/24/34/168242434.db2.gz KPTSUNASDHGNQY-UHFFFAOYSA-N 1 0 174.223 1.673 1 0 biogenic,in-vitro ADAFRO COc1ccc(C(F)(F)F)c[n+]1C 96938845 168246519 /nfs/dbraw/zinc/24/65/19/168246519.db2.gz GNHSBRDGVQGRIL-UHFFFAOYSA-N 1 0 192.160 1.539 1 0 ADAFRO COc1ccc(OCC[NH+](C)C)cn1 13819617 168256603 /nfs/dbraw/zinc/25/66/03/168256603.db2.gz RWOCHTRCFZUFTL-UHFFFAOYSA-N 1 0 196.250 1.031 1 0 ADAFRO COc1ccc2c(c1)CC[N+](C)=C2 29325088 168261113 /nfs/dbraw/zinc/26/11/13/168261113.db2.gz TWXUHKZVHUSWNE-UHFFFAOYSA-N 1 0 176.239 1.313 1 0 ADAFRO COc1ccc2c(c1)[C@@H]1CC[C@H]2[C@@H]1[NH3+] 40676857 168263593 /nfs/dbraw/zinc/26/35/93/168263593.db2.gz KVGKYNHNCMDTBH-SCVCMEIPSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1ccc2c(c1)[C@@H]1C[C@H]2C[C@@H]1[NH3+] 27551772 168263780 /nfs/dbraw/zinc/26/37/80/168263780.db2.gz SUCPLAMTSMCDHI-QILRFPOHSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1ccc2c(c1C)C[C@H]([NH3+])C2 29408730 168264239 /nfs/dbraw/zinc/26/42/39/168264239.db2.gz SSAIRZJWCPUDBY-SECBINFHSA-N 1 0 177.247 1.430 1 0 ADAFRO COc1ccc2c(c1)[C@H]1C[C@@H]2C[C@@H]1[NH3+] 40498283 168264322 /nfs/dbraw/zinc/26/43/22/168264322.db2.gz SUCPLAMTSMCDHI-HFKOZYHYSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1ccc2c(c1)[C@H]1C[C@@H]([NH3+])[C@@H]2C1 26284606 168265290 /nfs/dbraw/zinc/26/52/90/168265290.db2.gz HDPGOTIARLPQNF-NZXMKCKXSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1ccc2c(c1)[C@H]1CC[C@@H]2[C@@H]1[NH3+] 40676855 168265489 /nfs/dbraw/zinc/26/54/89/168265489.db2.gz KVGKYNHNCMDTBH-UMNHJUIQSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1ccc2c(c1)[C@H]1C[C@@H]2C[C@H]1[NH3+] 26284589 168265534 /nfs/dbraw/zinc/26/55/34/168265534.db2.gz SUCPLAMTSMCDHI-NZXMKCKXSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1ccc2c(c1C)C[C@@H]([NH3+])C2 29408733 168265563 /nfs/dbraw/zinc/26/55/63/168265563.db2.gz SSAIRZJWCPUDBY-VIFPVBQESA-N 1 0 177.247 1.430 1 0 ADAFRO COc1cccc(C(F)(F)F)[n+]1C 96938846 168268144 /nfs/dbraw/zinc/26/81/44/168268144.db2.gz XAYGWNIOPNSYHA-UHFFFAOYSA-N 1 0 192.160 1.539 1 0 ADAFRO COc1cccc2c1[C@H]1CC[C@@H]2[C@@H]1[NH3+] 40442331 168274981 /nfs/dbraw/zinc/27/49/81/168274981.db2.gz GRAHABHHHLNBDF-SBMIAAHKSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1[NH3+] 40442333 168275182 /nfs/dbraw/zinc/27/51/82/168275182.db2.gz GRAHABHHHLNBDF-PTRXPTGYSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1cccc2c1[C@H]1C[C@@H]2C[C@@H]1[NH3+] 40712782 168275384 /nfs/dbraw/zinc/27/53/84/168275384.db2.gz RYBZYYNHNNJNNT-JEZHCXPESA-N 1 0 189.258 1.997 1 0 ADAFRO COc1cccc2c1[C@@H]1C[C@H]2C[C@@H]1[NH3+] 27550763 168275647 /nfs/dbraw/zinc/27/56/47/168275647.db2.gz RYBZYYNHNNJNNT-SFGNSQDASA-N 1 0 189.258 1.997 1 0 ADAFRO COc1cccc2c1[C@H]1C[C@@H]2C[C@H]1[NH3+] 26289866 168275655 /nfs/dbraw/zinc/27/56/55/168275655.db2.gz RYBZYYNHNNJNNT-FKTZTGRPSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1cccc2c1[C@@H]1C[C@H]([NH3+])[C@H]2C1 27526568 168275758 /nfs/dbraw/zinc/27/57/58/168275758.db2.gz RVEWUKRGIUXYFV-HGNGGELXSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1cccc2c1[C@H]1C[C@H]([NH3+])[C@@H]2C1 27526570 168276503 /nfs/dbraw/zinc/27/65/03/168276503.db2.gz RVEWUKRGIUXYFV-QNSHHTMESA-N 1 0 189.258 1.997 1 0 ADAFRO COc1cccc2c1[C@H]1C[C@@H]([NH3+])[C@@H]2C1 26294157 168276539 /nfs/dbraw/zinc/27/65/39/168276539.db2.gz RVEWUKRGIUXYFV-SZEHBUNVSA-N 1 0 189.258 1.997 1 0 ADAFRO COc1ccncc1[C@H]1CCC[N@@H+]1C 28523363 168279180 /nfs/dbraw/zinc/27/91/80/168279180.db2.gz BMUIGBRHRHUIOZ-SNVBAGLBSA-N 1 0 192.262 1.857 1 0 ADAFRO COc1cnc(C2=CCC[N@H+](C)C2)o1 29461905 168279910 /nfs/dbraw/zinc/27/99/10/168279910.db2.gz KAWMAYOTFSSNTA-UHFFFAOYSA-N 1 0 194.234 1.402 1 0 ADAFRO COc1ccncc1[C@@H]1CCC[N@@H+]1C 28523362 168280194 /nfs/dbraw/zinc/28/01/94/168280194.db2.gz BMUIGBRHRHUIOZ-JTQLQIEISA-N 1 0 192.262 1.857 1 0 ADAFRO COc1cncc([C@@H]2CCC[N@@H+]2C)c1 13444079 168280835 /nfs/dbraw/zinc/28/08/35/168280835.db2.gz UVQCAYYACHJVKG-NSHDSACASA-N 1 0 192.262 1.857 1 0 ADAFRO COc1cncc([C@H]2CCC[N@@H+]2C)c1 13444082 168281444 /nfs/dbraw/zinc/28/14/44/168281444.db2.gz UVQCAYYACHJVKG-LLVKDONJSA-N 1 0 192.262 1.857 1 0 ADAFRO CSC1=[NH+]C=CCN1C 1613621 168296626 /nfs/dbraw/zinc/29/66/26/168296626.db2.gz NGDIQQVMPLTBDN-UHFFFAOYSA-N 1 0 142.227 1.165 1 0 ADAFRO C[C@@H](C1=[NH+]CCN1C)c1cccnc1 13491697 168329297 /nfs/dbraw/zinc/32/92/97/168329297.db2.gz AOLPFQDXJZKQPY-SECBINFHSA-N 1 0 189.262 1.529 1 0 ADAFRO C[C@@H](CCCC(=O)N(C)C)[NH+](C)C 40977079 168337727 /nfs/dbraw/zinc/33/77/27/168337727.db2.gz BSNFAVUDCMUSGW-VIFPVBQESA-N 1 0 186.299 1.195 1 0 ADAFRO C[C@@H]([NH3+])C12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2O 29570176 168359960 /nfs/dbraw/zinc/35/99/60/168359960.db2.gz KRYIANPFQVLGGF-FYCGAZEYSA-N 1 0 195.306 1.521 1 0 ADAFRO C[C@@H]([NH3+])C12CC3C[C@@H](C1)C(O)[C@H](C3)C2 29571258 168360308 /nfs/dbraw/zinc/36/03/08/168360308.db2.gz IKZHOAXNYUBUDD-UCVALOLUSA-N 1 0 195.306 1.521 1 0 ADAFRO C[C@@H]([NH3+])[C@H]1C[C@@H]2CC[C@H]1C2 96940434 168368922 /nfs/dbraw/zinc/36/89/22/168368922.db2.gz LPUCHTNHUHOTRY-LURQLKTLSA-N 1 0 139.242 1.770 1 0 ADAFRO C[C@@H](O)/C=C/C1=[N+](C)CCCC1 72120566 168387978 /nfs/dbraw/zinc/38/79/78/168387978.db2.gz FLGILCVGFALGKL-XCODYQFDSA-N 1 0 168.260 1.191 1 0 ADAFRO C[C@@]12CCCC[C@@]1(Cl)N(O)[N+]2=O 25983869 168506470 /nfs/dbraw/zinc/50/64/70/168506470.db2.gz OUNAPVVWLVCGJP-RNFRBKRXSA-N 1 0 190.630 1.741 1 0 ADAFRO C[C@H](C1=[NH+]CCN1C)c1cccnc1 13491698 168516993 /nfs/dbraw/zinc/51/69/93/168516993.db2.gz AOLPFQDXJZKQPY-VIFPVBQESA-N 1 0 189.262 1.529 1 0 ADAFRO C[C@H]([NH3+])C12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2O 29570179 168544546 /nfs/dbraw/zinc/54/45/46/168544546.db2.gz KRYIANPFQVLGGF-VOLISTCMSA-N 1 0 195.306 1.521 1 0 ADAFRO C[C@H]([NH3+])[C@H]1C[C@@H]2CC[C@H]1C2 1232239 168554241 /nfs/dbraw/zinc/55/42/41/168554241.db2.gz LPUCHTNHUHOTRY-UYXSQOIJSA-N 1 0 139.242 1.770 1 0 ADAFRO C[C@H]1C[C@]2(CO1)C[NH+]1CCC2CC1 29330873 168665580 /nfs/dbraw/zinc/66/55/80/168665580.db2.gz DXEVNKKMGQXZKF-GXSJLCMTSA-N 1 0 181.279 1.507 1 0 ADAFRO C[C@H]1[NH2+]C[C@@]2(c3cccs3)C[C@@H]12 40379345 168670686 /nfs/dbraw/zinc/67/06/86/168670686.db2.gz BQORSRVGJSQEKY-WEDXCCLWSA-N 1 0 179.288 1.998 1 0 ADAFRO Cc1ccc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)cn1 29554058 168844003 /nfs/dbraw/zinc/84/40/03/168844003.db2.gz VAOCMWAHGCGSLX-UTUOFQBUSA-N 1 0 188.274 1.998 1 0 ADAFRO Cc1noc([C@@H]2CCCC[N@@H+](C)C2)n1 26648983 169000667 /nfs/dbraw/zinc/00/06/67/169000667.db2.gz GOMQSVGXJOMOBS-SECBINFHSA-N 1 0 195.266 1.577 1 0 ADAFRO Cc1noc([C@H]2CCCC[N@@H+](C)C2)n1 26648988 169002624 /nfs/dbraw/zinc/00/26/24/169002624.db2.gz GOMQSVGXJOMOBS-VIFPVBQESA-N 1 0 195.266 1.577 1 0 ADAFRO Cc1noc([C@H]2C[C@H]3CC[C@@H]2[NH2+]C3)n1 26578956 169002761 /nfs/dbraw/zinc/00/27/61/169002761.db2.gz BINAUEIHODVIRS-VGMNWLOBSA-N 1 0 193.250 1.234 1 0 ADAFRO Cc1nsc(-c2ccc[n+](C)c2)n1 103192285 169005770 /nfs/dbraw/zinc/00/57/70/169005770.db2.gz PMKNPRWBXGACAS-UHFFFAOYSA-N 1 0 192.267 1.338 1 0 ADAFRO Cc1nsc([C@@H]2CCC[N@@H+](C)C2)n1 103276513 169007798 /nfs/dbraw/zinc/00/77/98/169007798.db2.gz LJAAFSZJQOIEES-MRVPVSSYSA-N 1 0 197.307 1.656 1 0 ADAFRO Cc1nsc([C@H]2CCC[N@@H+](C)C2)n1 103276515 169007999 /nfs/dbraw/zinc/00/79/99/169007999.db2.gz LJAAFSZJQOIEES-QMMMGPOBSA-N 1 0 197.307 1.656 1 0 ADAFRO Clc1ccc([C@H]2C[C@@H]3[NH2+]C[C@@H]32)cn1 6040324 169024007 /nfs/dbraw/zinc/02/40/07/169024007.db2.gz UMECXVPVGNYXDP-HLTSFMKQSA-N 1 0 194.665 1.810 1 0 ADAFRO Cn1cc[n+](C)c1/C=C/c1ccco1 40980237 169042889 /nfs/dbraw/zinc/04/28/89/169042889.db2.gz FYUPLTRIGMQWCE-AATRIKPKSA-N 1 0 189.238 1.613 1 0 ADAFRO Fc1ccc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)cn1 6536627 169084175 /nfs/dbraw/zinc/08/41/75/169084175.db2.gz DCJIJGZSYBOUGL-BBBLOLIVSA-N 1 0 192.237 1.829 1 0 ADAFRO Fc1ccc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)cn1 6536623 169084744 /nfs/dbraw/zinc/08/47/44/169084744.db2.gz DCJIJGZSYBOUGL-UTLUCORTSA-N 1 0 192.237 1.829 1 0 ADAFRO Fc1ccc2c(c1)[C@H]1C[NH2+]C[C@@H]2C1 28526642 169084750 /nfs/dbraw/zinc/08/47/50/169084750.db2.gz HXLVTGLHDULKSB-JGVFFNPUSA-N 1 0 177.222 2.000 1 0 ADAFRO Fc1ccc2c(c1)[C@@H]1C[NH2+]C[C@H]2C1 28526643 169084841 /nfs/dbraw/zinc/08/48/41/169084841.db2.gz HXLVTGLHDULKSB-SFYZADRCSA-N 1 0 177.222 2.000 1 0 ADAFRO Fc1cccc(N2C[C@H]3C[C@@H]2C[NH2+]3)c1 403201 169086715 /nfs/dbraw/zinc/08/67/15/169086715.db2.gz NLGZBEQXRSLWNZ-MWLCHTKSSA-N 1 0 192.237 1.376 1 0 ADAFRO Fc1cccc2c1[C@@H]1C[NH2+]C[C@H]2C1 28527671 169087531 /nfs/dbraw/zinc/08/75/31/169087531.db2.gz MQWQCNHPYKVXNY-SFYZADRCSA-N 1 0 177.222 2.000 1 0 ADAFRO Fc1cccc2c1[C@H]1C[NH2+]C[C@@H]2C1 28527669 169088014 /nfs/dbraw/zinc/08/80/14/169088014.db2.gz MQWQCNHPYKVXNY-JGVFFNPUSA-N 1 0 177.222 2.000 1 0 ADAFRO Fc1cncc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)c1 28117487 169089281 /nfs/dbraw/zinc/08/92/81/169089281.db2.gz ZSOIHXILUCIPIN-MXWKQRLJSA-N 1 0 192.237 1.829 1 0 ADAFRO Fc1cncc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)c1 28117480 169089457 /nfs/dbraw/zinc/08/94/57/169089457.db2.gz ZSOIHXILUCIPIN-VWYCJHECSA-N 1 0 192.237 1.829 1 0 ADAFRO NC(=[NH2+])N1CC23CC4CC2(CC4C3)C1 103281775 169137459 /nfs/dbraw/zinc/13/74/59/169137459.db2.gz WOGNJQUKVXFEBM-UHFFFAOYSA-N 1 0 191.278 1.002 1 0 ADAFRO NC(=[NH2+])NCC12C[C@@H]3CC1C[C@@H](C3)C2 40976667 169138405 /nfs/dbraw/zinc/13/84/05/169138405.db2.gz WPDJRHXDCBAORV-REMFIFCHSA-N 1 0 193.294 1.296 1 0 ADAFRO NC(=[NH2+])OCc1ccc(Cl)cc1 96909790 169139439 /nfs/dbraw/zinc/13/94/39/169139439.db2.gz ROJJXZGNTYKUBL-UHFFFAOYSA-N 1 0 184.626 1.750 1 0 ADAFRO [NH2+]=C1SC[C@H]2CCCCN12 28368093 169144581 /nfs/dbraw/zinc/14/45/81/169144581.db2.gz SNACQVKQOYWYPP-ZCFIWIBFSA-N 1 0 156.254 1.522 1 0 ADAFRO [NH2+]=C1SC[C@@H]2CCCN12 28355705 169145036 /nfs/dbraw/zinc/14/50/36/169145036.db2.gz OZJMNUREDLPRDT-YFKPBYRVSA-N 1 0 142.227 1.132 1 0 ADAFRO [NH2+]=C1SC[C@@H]2CCCCN12 28368090 169145311 /nfs/dbraw/zinc/14/53/11/169145311.db2.gz SNACQVKQOYWYPP-LURJTMIESA-N 1 0 156.254 1.522 1 0 ADAFRO [NH2+]=C1SC[C@H]2CCCN12 28355713 169145422 /nfs/dbraw/zinc/14/54/22/169145422.db2.gz OZJMNUREDLPRDT-RXMQYKEDSA-N 1 0 142.227 1.132 1 0 ADAFRO [NH3+]C1[C@H]2CC[C@@H]1c1ccccc12 5934900 169173722 /nfs/dbraw/zinc/17/37/22/169173722.db2.gz AIGGDKWINIMWNQ-ZACCUICWSA-N 1 0 159.232 1.989 1 0 ADAFRO [NH3+]CC12C[C@@H]3CC1C[C@@H](C3)C2 40379069 169178043 /nfs/dbraw/zinc/17/80/43/169178043.db2.gz WSOOPHBNNKGWGN-BQKDNTBBSA-N 1 0 151.253 1.771 1 0 ADAFRO [NH3+]CCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2O 169363119 169179607 /nfs/dbraw/zinc/17/96/07/169179607.db2.gz DGCFRHFPJKCHTG-UXGOBAPMSA-N 1 0 195.306 1.522 1 0 ADAFRO [NH3+]C[C@@H](O)/C1=C\CCCCCC1 169301367 169203378 /nfs/dbraw/zinc/20/33/78/169203378.db2.gz KWBPAVXOXCJZKV-ABRRARGCSA-N 1 0 169.268 1.587 1 0 ADAFRO [NH3+]C[C@@H](O)/C1=C\CCC=CCC1 169332726 169203640 /nfs/dbraw/zinc/20/36/40/169203640.db2.gz PZFXHRKJENHBSF-HBEIRYPESA-N 1 0 167.252 1.363 1 0 ADAFRO [NH3+]C[C@@H](O)/C1=C\CC/C=C/CC1 40639421 169203819 /nfs/dbraw/zinc/20/38/19/169203819.db2.gz PZFXHRKJENHBSF-HJZOPBTNSA-N 1 0 167.252 1.363 1 0 ADAFRO [NH3+]C[C@@H](O)C1=CCC/C=C/CC1 169332727 169203948 /nfs/dbraw/zinc/20/39/48/169203948.db2.gz PZFXHRKJENHBSF-KDIYWOMYSA-N 1 0 167.252 1.363 1 0 ADAFRO [NH3+]C[C@@H](NO)c1c[nH]c2ccccc12 71332433 169203967 /nfs/dbraw/zinc/20/39/67/169203967.db2.gz OFCFFDDVCPRLSG-SNVBAGLBSA-N 1 0 191.234 1.147 1 0 ADAFRO [NH3+]C[C@@]1(O)CC[C@@H]2CCCC[C@H]2C1 36089126 169211016 /nfs/dbraw/zinc/21/10/16/169211016.db2.gz MAFDQVWQNYKOJS-GARJFASQSA-N 1 0 183.295 1.667 1 0 ADAFRO [NH3+]C[C@@]1(O)CC[C@H]2CCCC[C@H]2C1 84688235 169211637 /nfs/dbraw/zinc/21/16/37/169211637.db2.gz MAFDQVWQNYKOJS-OUAUKWLOSA-N 1 0 183.295 1.667 1 0 ADAFRO [NH3+]C[C@@]1(O)CC[C@@H]2CCCC[C@@H]2C1 28253546 169212001 /nfs/dbraw/zinc/21/20/01/169212001.db2.gz MAFDQVWQNYKOJS-HBNTYKKESA-N 1 0 183.295 1.667 1 0 ADAFRO [NH3+]C[C@H](NO)c1c[nH]c2ccccc12 71332435 169213003 /nfs/dbraw/zinc/21/30/03/169213003.db2.gz OFCFFDDVCPRLSG-JTQLQIEISA-N 1 0 191.234 1.147 1 0 ADAFRO [NH3+]C[C@H](O)/C1=C\CCCCCC1 169301368 169213414 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175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1C[C@@H]2C[C@H]1c1c(O)cccc12 26151395 169258922 /nfs/dbraw/zinc/25/89/22/169258922.db2.gz KUBARCJNXNYAPD-NBEYISGCSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1C[C@H]2C[C@@H]1c1cc(O)ccc12 26151364 169259068 /nfs/dbraw/zinc/25/90/68/169259068.db2.gz IXHRIMVEDCFTIZ-DIMCTHFVSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1C[C@H]2C[C@@H]1c1ccccc12 6117475 169259470 /nfs/dbraw/zinc/25/94/70/169259470.db2.gz NVPNUMDAUYTNLJ-AVPPRXQKSA-N 1 0 159.232 1.989 1 0 ADAFRO [NH3+][C@@H]1C[C@H]2O[C@@H]1c1ccccc12 29466648 169259484 /nfs/dbraw/zinc/25/94/84/169259484.db2.gz MCWCHERVDTUAFD-OPRDCNLKSA-N 1 0 161.204 1.530 1 0 ADAFRO [NH3+][C@@H]1C[C@H]2C[C@@H]1c1cccc(O)c12 26149060 169260058 /nfs/dbraw/zinc/26/00/58/169260058.db2.gz XJALCVYCPLFDSF-FTLITQJKSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1C[C@H]2C[C@@H]1c1c(O)cccc12 26151389 169260368 /nfs/dbraw/zinc/26/03/68/169260368.db2.gz KUBARCJNXNYAPD-BWVDBABLSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1[C@H]2CC[C@@H]1c1ccc(O)cc12 26151409 169261055 /nfs/dbraw/zinc/26/10/55/169261055.db2.gz NAOFMPIVMLVDMB-YWVKMMECSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1[C@H]2CC[C@@H]1c1c(O)cccc12 26149318 169261296 /nfs/dbraw/zinc/26/12/96/169261296.db2.gz YDBIMCUNUPTQML-VAOFZXAKSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1[C@H]2CC[C@@H]1c1cccc(O)c12 40685491 169261356 /nfs/dbraw/zinc/26/13/56/169261356.db2.gz YDBIMCUNUPTQML-FYBVGQRMSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@@H]1[C@H]2CC[C@@H]1c1cc(O)ccc12 26280789 169261457 /nfs/dbraw/zinc/26/14/57/169261457.db2.gz NAOFMPIVMLVDMB-IQJOONFLSA-N 1 0 175.231 1.694 1 0 ADAFRO [NH3+][C@H]1CC(=O)c2csc(Cl)c21 3357 169270896 /nfs/dbraw/zinc/27/08/96/169270896.db2.gz VXALZHBJUWFQCN-BYPYZUCNSA-N 1 0 187.651 1.988 1 0 ADAFRO [NH3+][C@H]1CC[C@@]2(O)c3ccccc3[C@@H]2C1 5847299 169275511 /nfs/dbraw/zinc/27/55/11/169275511.db2.gz KLQPTACUKOGGIQ-KPXOXKRLSA-N 1 0 189.258 1.483 1 0 ADAFRO [NH3+][C@H]1CC[C@]2(O)c3ccccc3[C@@H]2C1 5847288 169276375 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ADAFRO O=C(C1CC1)[C@@H]1C[C@H]2C[NH2+]C[C@H](C2)C1 101688851 169315903 /nfs/dbraw/zinc/31/59/03/169315903.db2.gz BRRKZDRFDMYVGP-JZYVYDRUSA-N 1 0 193.290 1.601 1 0 ADAFRO O=C(C1CC1)[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2C1 101689043 169315972 /nfs/dbraw/zinc/31/59/72/169315972.db2.gz VHNSVCKCMBYGSB-OWUUHHOZSA-N 1 0 179.263 1.211 1 0 ADAFRO O=c1ccc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)c[nH]1 29545698 169457477 /nfs/dbraw/zinc/45/74/77/169457477.db2.gz DFBQWJREWVWEKO-UTLUCORTSA-N 1 0 190.246 1.395 1 0 ADAFRO Oc1ccc2c(c1)[C@@H]1C[NH2+]C[C@H](C2)C1 28470152 169457843 /nfs/dbraw/zinc/45/78/43/169457843.db2.gz DICOOVAUGLVWQN-SCZZXKLOSA-N 1 0 189.258 1.641 1 0 ADAFRO S=C([C@@H]1CCC[NH2+]1)N1CCCC1 26675546 169462159 /nfs/dbraw/zinc/46/21/59/169462159.db2.gz FJGIFFNQVAVZFF-QMMMGPOBSA-N 1 0 184.308 1.162 1 0 ADAFRO c1cc[n+]2ccsc2c1 1648605 169474650 /nfs/dbraw/zinc/47/46/50/169474650.db2.gz HOSCTRRONGQPHD-UHFFFAOYSA-N 1 0 136.199 1.487 1 0 ADAFRO c1cncc([C@H]2C3CC[NH+]2CC3)c1 13491028 169483982 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C[C@@H]1CC(N)=[NH+][C@@H]1Cc1ccccc1 13781179 171028430 /nfs/dbraw/zinc/02/84/30/171028430.db2.gz QAMVVXGBLGQJGJ-MWLCHTKSSA-N 1 0 188.274 1.995 1 0 ADAFRO C[N@@H+]1CCCC[C@H]1CN1CCCC1=O 13554179 171028492 /nfs/dbraw/zinc/02/84/92/171028492.db2.gz RGUZEZFAOIJNDX-JTQLQIEISA-N 1 0 196.294 1.093 1 0 ADAFRO C[C@H]1CC(N)=[NH+][C@H]1Cc1ccccc1 27203989 171046112 /nfs/dbraw/zinc/04/61/12/171046112.db2.gz QAMVVXGBLGQJGJ-ONGXEEELSA-N 1 0 188.274 1.995 1 0 ADAFRO C[C@@H]1OCC2(CC[NH+](C)CC2)S1 27900825 171046461 /nfs/dbraw/zinc/04/64/61/171046461.db2.gz GBBNNLPEDUMLTK-MRVPVSSYSA-N 1 0 187.308 1.560 1 0 ADAFRO C[C@@H]1OC2(CC[NH+](C)CC2)CS1 27895410 171046966 /nfs/dbraw/zinc/04/69/66/171046966.db2.gz SEAOIMROVSRHCL-MRVPVSSYSA-N 1 0 187.308 1.560 1 0 ADAFRO C[n+]1ccc(-c2cccc(O)c2)cc1 29135562 171047354 /nfs/dbraw/zinc/04/73/54/171047354.db2.gz AQJFUWGGPRYFRC-UHFFFAOYSA-O 1 0 186.234 1.884 1 0 ADAFRO C[n+]1cccc(-c2ccc(O)cc2)c1 29135356 171047370 /nfs/dbraw/zinc/04/73/70/171047370.db2.gz PBLLNZZTGSNWFR-UHFFFAOYSA-O 1 0 186.234 1.884 1 0 ADAFRO CN(C)C(=[NH2+])SCCc1c[nH]cn1 28239927 171047451 /nfs/dbraw/zinc/04/74/51/171047451.db2.gz YDTYFNQXSJASNT-UHFFFAOYSA-N 1 0 198.295 1.182 1 0 ADAFRO c1cnc2c(c1)[C@H]1CC[C@@H]2[NH2+]1 28864693 171047630 /nfs/dbraw/zinc/04/76/30/171047630.db2.gz CCTCPRSPWROPKQ-SFYZADRCSA-N 1 0 146.193 1.561 1 0 ADAFRO Oc1cccc2c1C[C@H]1C[NH2+]C[C@@H]2C1 28470209 171047698 /nfs/dbraw/zinc/04/76/98/171047698.db2.gz WHWGPUNVTOQEIM-IUCAKERBSA-N 1 0 189.258 1.641 1 0 ADAFRO C[n+]1ccc(-c2ccc(O)cc2)cc1 29135564 171047745 /nfs/dbraw/zinc/04/77/45/171047745.db2.gz JXVBLESYBMPMGJ-UHFFFAOYSA-O 1 0 186.234 1.884 1 0 ADAFRO C[n+]1cccc(-c2cccc(O)c2)c1 29135351 171048018 /nfs/dbraw/zinc/04/80/18/171048018.db2.gz KGLXJQPXFFGNGY-UHFFFAOYSA-O 1 0 186.234 1.884 1 0 ADAFRO Oc1cccc2c1C[C@@H]1C[NH2+]C[C@H]2C1 28470213 171048061 /nfs/dbraw/zinc/04/80/61/171048061.db2.gz WHWGPUNVTOQEIM-RKDXNWHRSA-N 1 0 189.258 1.641 1 0 ADAFRO c1cnc2c(c1)[C@@H]1CC[C@H]2[NH2+]1 28864690 171048117 /nfs/dbraw/zinc/04/81/17/171048117.db2.gz CCTCPRSPWROPKQ-JGVFFNPUSA-N 1 0 146.193 1.561 1 0 ADAFRO C[n+]1ccc2c(c1)[nH]c1ccc(O)cc12 36287013 171060854 /nfs/dbraw/zinc/06/08/54/171060854.db2.gz FTXCPBMJKVPYRT-UHFFFAOYSA-O 1 0 199.233 1.851 1 0 in-vivo ADAFRO c1ccc([C@@H]2CC3=[NH+]CCN3C2)cc1 39281912 171077964 /nfs/dbraw/zinc/07/79/64/171077964.db2.gz KYWLFCARVWHWGW-LLVKDONJSA-N 1 0 186.258 1.888 1 0 ADAFRO [NH3+]C12C[C@@H]3CC(C[C@@H](C3)C1)O2 40406000 171080727 /nfs/dbraw/zinc/08/07/27/171080727.db2.gz ZZLQURFGCICSRP-QPIHLSAKSA-N 1 0 153.225 1.250 1 0 ADAFRO Fc1ccc(C2=C[C@H]3CC[C@@H]2[NH2+]3)cn1 73164508 171111451 /nfs/dbraw/zinc/11/14/51/171111451.db2.gz GFCNZBCIABQRLQ-SCZZXKLOSA-N 1 0 190.221 1.738 1 0 ADAFRO Fc1ccc(C2=C[C@@H]3CC[C@H]2[NH2+]3)cn1 73164511 171112166 /nfs/dbraw/zinc/11/21/66/171112166.db2.gz GFCNZBCIABQRLQ-WCBMZHEXSA-N 1 0 190.221 1.738 1 0 ADAFRO [18F]c1ncccc1OC[C@@H]1C=CC[NH2+]1 103027679 171146296 /nfs/dbraw/zinc/14/62/96/171146296.db2.gz GHHQHFNDKOQCRS-IZFLLFDKSA-N 1 0 193.212 1.128 1 0 ADAFRO C[n+]1cccc(-c2ncns2)c1 103192282 171146742 /nfs/dbraw/zinc/14/67/42/171146742.db2.gz KVMPRJYTVZZALQ-UHFFFAOYSA-N 1 0 178.240 1.030 1 0 ADAFRO C[C@H]1CC2=[NH+]CCCN2C1 114635423 171155262 /nfs/dbraw/zinc/15/52/62/171155262.db2.gz DQVSSXOELDQITB-ZETCQYMHSA-N 1 0 138.214 1.130 1 0 ADAFRO C[C@@H]1CC2=[NH+]CCCN2C1 114635424 171155283 /nfs/dbraw/zinc/15/52/83/171155283.db2.gz DQVSSXOELDQITB-SSDOTTSWSA-N 1 0 138.214 1.130 1 0 ADAFRO Cc1n[nH]cc1[C@@H]([NH3+])c1ccccc1 95921492 343690088 /nfs/dbraw/zinc/69/00/88/343690088.db2.gz LEVGFVRCRUTFFT-NSHDSACASA-N 1 0 187.246 1.766 1 0 ADAFRO Cc1n[nH]cc1[C@H]([NH3+])c1ccccc1 95921491 343690172 /nfs/dbraw/zinc/69/01/72/343690172.db2.gz LEVGFVRCRUTFFT-LLVKDONJSA-N 1 0 187.246 1.766 1 0 ADAFRO