smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)C2 ZINC000103234818 717146627 /nfs/dbraw/zinc/14/66/27/717146627.db2.gz VZJLEGOMUHPKEC-FJPGZJACSA-O 1 0 363.525 3.866 1 5 FHBFRO CC[N@@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253639733 717166664 /nfs/dbraw/zinc/16/66/64/717166664.db2.gz QEFMNEDYHHFZNB-JPYJTQIMSA-N 1 0 368.453 3.623 1 5 FHBFRO COc1cc2c3cc(O)ccc3c3c(c2cc1OC)C[N@H+]1CCC[C@H]1[C@@H]3O ZINC000004934416 204178418 /nfs/dbraw/zinc/17/84/18/204178418.db2.gz SBVBOLGVLBCFIL-AVRDEDQJSA-N 1 0 365.429 3.727 1 5 FHBFRO COCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2 ZINC000040950707 205085551 /nfs/dbraw/zinc/08/55/51/205085551.db2.gz OPXFLLCHAFIRFM-UHFFFAOYSA-N 1 0 366.525 3.960 1 5 FHBFRO COc1cc2c(cc1OC)c1c(O)cccc1c1c2C[N@H+]2CCC[C@H]2[C@H]1O ZINC000066259389 205365290 /nfs/dbraw/zinc/36/52/90/205365290.db2.gz MWKXLFPXHWWBIA-KSFYIVLOSA-N 1 0 365.429 3.727 1 5 FHBFRO CC[N+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000040913841 717127904 /nfs/dbraw/zinc/12/79/04/717127904.db2.gz WMQSUNYBOBDAGR-FKSKYRLFSA-N 1 0 368.453 3.623 1 5 FHBFRO CC[N@+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253668202 717167597 /nfs/dbraw/zinc/16/75/97/717167597.db2.gz WMQSUNYBOBDAGR-FDDCHVKYSA-N 1 0 368.453 3.623 1 5 FHBFRO COc1ccc(C[C@H]2c3c(ccc(OC)c3OC)CC[N+]2(C)C)cc1OC ZINC000040575602 205073370 /nfs/dbraw/zinc/07/33/70/205073370.db2.gz HTIUQFMXVOSNSP-KRWDZBQOSA-N 1 0 372.485 3.637 1 5 FHBFRO COc1ccc2c(c1)sc1c3ccccc3n(CC[NH+](C)C)c1c2=O ZINC000043062617 205100139 /nfs/dbraw/zinc/10/01/39/205100139.db2.gz NGMQLYSSHIKFHE-UHFFFAOYSA-N 1 0 352.459 3.940 1 5 FHBFRO COc1cc2c(cc1OC)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)[N+]1(C)C ZINC000013372498 717107849 /nfs/dbraw/zinc/10/78/49/717107849.db2.gz NSJUXGXDQOILOO-ROUUACIJSA-N 1 0 370.469 3.692 1 5 FHBFRO COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2 ZINC000035970113 717125339 /nfs/dbraw/zinc/12/53/39/717125339.db2.gz BKQDZLPFUJAGLW-UHFFFAOYSA-N 1 0 352.498 3.570 1 5 FHBFRO C[N@@+]1(C[C@@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2 ZINC000261174473 717178939 /nfs/dbraw/zinc/17/89/39/717178939.db2.gz UOBMQJGLFUHOEX-KQWJERSKSA-N 1 0 366.481 3.717 1 5 FHBFRO CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N+](C)(C)[C@@H]12 ZINC000053246965 205191211 /nfs/dbraw/zinc/19/12/11/205191211.db2.gz QFIKEMJSULRLJK-CTNGQTDRSA-O 1 0 352.458 3.811 1 5 FHBFRO CC[NH+](CC)CCC[C@H](C)Nc1ncc([N+](=O)[O-])c(NC2CCCC2)n1 ZINC000064527606 205299251 /nfs/dbraw/zinc/29/92/51/205299251.db2.gz FBGAQQMORSUXBQ-AWEZNQCLSA-N 1 0 364.494 3.662 1 5 FHBFRO C[N+]1(CCN2CCN(c3ccccc3)c3ccccc3C2=O)CCCC1 ZINC000033854397 717122622 /nfs/dbraw/zinc/12/26/22/717122622.db2.gz ZEPCPKVTLATZRO-UHFFFAOYSA-N 1 0 350.486 3.521 1 5 FHBFRO O=C1O[C@@H](C[N+]23CCC(CC2)CC3)CC1(c1ccccc1)c1ccccc1 ZINC000006579018 204254732 /nfs/dbraw/zinc/25/47/32/204254732.db2.gz CVUYZNJIONDVBA-WRVMZKTCSA-N 1 0 362.493 3.919 1 5 FHBFRO C[n+]1c2c(cc3cc(Br)ccc31)[nH]c1ccc([N+](=O)[O-])cc12 ZINC000006744944 204265834 /nfs/dbraw/zinc/26/58/34/204265834.db2.gz NDXPBXBTCLVYQH-UHFFFAOYSA-O 1 0 357.187 3.970 1 5 FHBFRO O=c1c2ccc(OCCC[NH+]3CCCCC3)cc2oc2cccc(O)c12 ZINC000040891540 205084055 /nfs/dbraw/zinc/08/40/55/205084055.db2.gz GGINHSAPWWIGPJ-UHFFFAOYSA-N 1 0 353.418 3.907 1 5 FHBFRO CC(C)[NH+](C[C@H](O)Cn1c2ccccc2c(=O)c2ccccc21)C(C)C ZINC000040914980 205084908 /nfs/dbraw/zinc/08/49/08/205084908.db2.gz MDRUDNDNKKHVDJ-KRWDZBQOSA-N 1 0 352.478 3.634 1 5 FHBFRO Cc1c2c3cc(NC(=O)[C@@H]4CCC[NH2+]4)ccc3n(C)c2nc2ccccc12 ZINC000095560100 205788277 /nfs/dbraw/zinc/78/82/77/205788277.db2.gz HBCKDPUIFQMPID-SFHVURJKSA-N 1 0 358.445 3.879 1 5 FHBFRO CC[N@+]1(C)CC[C@@](O)(c2ccc(C)cc2)[C@@H](C(=O)c2ccc(C)cc2)C1 ZINC000254209896 717170262 /nfs/dbraw/zinc/17/02/62/717170262.db2.gz YSWUASFXPBRSMW-GMKZXUHWSA-N 1 0 352.498 3.860 1 5 FHBFRO C[N+]1(C)CCC[C@H]1[C@H]1C[S@](=O)[C@@](c2ccccc2)(C2CCCCC2)O1 ZINC000040424159 205070520 /nfs/dbraw/zinc/07/05/20/205070520.db2.gz VPWKHNIBDCHPNN-UGCAPWQASA-N 1 0 362.559 3.806 1 5 FHBFRO CCOc1ccc2nccc([C@@H](O)C[N+]34CCC(CC3)[C@H](CC)C4)c2c1 ZINC000169334932 206251748 /nfs/dbraw/zinc/25/17/48/206251748.db2.gz SGBOGAWOTFGXNC-VELBBBEJSA-N 1 0 355.502 3.934 1 5 FHBFRO C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2 ZINC000169331625 206252208 /nfs/dbraw/zinc/25/22/08/206252208.db2.gz CAEYYAQNWVKOAR-UHFFFAOYSA-O 1 0 362.450 3.881 1 5 FHBFRO C[N+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2 ZINC000101644911 717145205 /nfs/dbraw/zinc/14/52/05/717145205.db2.gz UOBMQJGLFUHOEX-JBYSATMRSA-N 1 0 366.481 3.717 1 5 FHBFRO C[N+]1(C)CCC[C@@H]1[C@@H]1C[S@@](=O)[C@@](c2ccccc2)(C2CCCCC2)O1 ZINC000040429302 205070067 /nfs/dbraw/zinc/07/00/67/205070067.db2.gz VPWKHNIBDCHPNN-VWEIPLKFSA-N 1 0 362.559 3.806 1 5 FHBFRO COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000064380878 205298177 /nfs/dbraw/zinc/29/81/77/205298177.db2.gz WXZFAWFIMBPTEP-WOJBJXKFSA-N 1 0 368.433 3.906 1 5 in-vivo FHBFRO C[N@@+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2 ZINC000254120917 717169932 /nfs/dbraw/zinc/16/99/32/717169932.db2.gz UOBMQJGLFUHOEX-LKZRYDKBSA-N 1 0 366.481 3.717 1 5 in-vitro FHBFRO O=c1c2ccccc2oc2cc(OCCC[NH+]3CCCCC3)cc(O)c12 ZINC000040893943 208275512 /nfs/dbraw/zinc/27/55/12/208275512.db2.gz YWXVSQRCWIFWKP-UHFFFAOYSA-N 1 0 353.418 3.907 1 5 FHBFRO C[N+]1(C)CCC[C@H]1[C@H]1C[S@@](=O)[C@](c2ccccc2)(C2CCCCC2)O1 ZINC000040973760 208278817 /nfs/dbraw/zinc/27/88/17/208278817.db2.gz VPWKHNIBDCHPNN-SMTRIPRVSA-N 1 0 362.559 3.806 1 5 FHBFRO C[NH+](C)CCNC(=O)c1cc2c3cc(Cl)ccc3[nH]c2c2ccncc12 ZINC000043011556 208301187 /nfs/dbraw/zinc/30/11/87/208301187.db2.gz STBPVOCFJLIBIC-UHFFFAOYSA-N 1 0 366.852 3.814 1 5 FHBFRO CC[N@+]1(C)CC[C@@](O)(c2ccc(C)cc2)[C@H](C(=O)c2ccc(C)cc2)C1 ZINC000253649189 717166636 /nfs/dbraw/zinc/16/66/36/717166636.db2.gz YSWUASFXPBRSMW-QPTUXGOLSA-N 1 0 352.498 3.860 1 5 FHBFRO Nc1c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2[nH+]c2c1CCCC2 ZINC000045201610 208327665 /nfs/dbraw/zinc/32/76/65/208327665.db2.gz YLGZOIAXBFBPNU-UHFFFAOYSA-N 1 0 362.389 3.856 1 5 FHBFRO COc1cc2c3cc(O)ccc3c3c(c2cc1OC)C[N@H+]1CCC[C@H]1[C@H]3O ZINC000014824811 560226843 /nfs/dbraw/zinc/22/68/43/560226843.db2.gz SBVBOLGVLBCFIL-PGRDOPGGSA-N 1 0 365.429 3.727 1 5 biogenic,in-vitro FHBFRO C[C@H]1c2ccc3c(c2C[N+]2(C)CCc4cc5c(cc4[C@@H]12)OCO5)OCO3 ZINC000014722935 717110605 /nfs/dbraw/zinc/11/06/05/717110605.db2.gz AYHWLTBLHCGEPJ-CXCPPNKJSA-N 1 0 352.410 3.505 1 5 FHBFRO O=c1[nH]n(Cc2ccccc2C[NH+]2CCCCC2)c2ccc([N+](=O)[O-])cc12 ZINC000040939730 208277101 /nfs/dbraw/zinc/27/71/01/208277101.db2.gz YJVXTVUXEBTTSP-UHFFFAOYSA-N 1 0 366.421 3.684 1 5 FHBFRO C[N+]1(C)CCC[C@@H]1[C@@H]1C[S@](=O)[C@](c2ccccc2)(C2CCCCC2)O1 ZINC000040974442 208279018 /nfs/dbraw/zinc/27/90/18/208279018.db2.gz VPWKHNIBDCHPNN-FBROZUCGSA-N 1 0 362.559 3.806 1 5 FHBFRO COc1cc(N(C)C)cc(C[N@H+](C)CCc2ccc([N+](=O)[O-])cc2)c1C ZINC000064540424 208614627 /nfs/dbraw/zinc/61/46/27/208614627.db2.gz MZNBQHLIRSXJIX-UHFFFAOYSA-N 1 0 357.454 3.652 1 5 FHBFRO CC[N@+]1(C)CC[C@](O)(c2ccc(C)cc2)[C@@H](C(=O)c2ccc(C)cc2)C1 ZINC000254209898 717170163 /nfs/dbraw/zinc/17/01/63/717170163.db2.gz YSWUASFXPBRSMW-YFNKSVMNSA-N 1 0 352.498 3.860 1 5 FHBFRO COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1 ZINC000013366201 291078057 /nfs/dbraw/zinc/07/80/57/291078057.db2.gz QMDZVKMJRKIRSE-IBGZPJMESA-N 1 0 372.485 3.637 1 5 biogenic,in-vitro FHBFRO C[NH+](C)CCCN1c2ccc([N+](=O)[O-])cc2CCc2cc([N+](=O)[O-])ccc21 ZINC000005140425 207082717 /nfs/dbraw/zinc/08/27/17/207082717.db2.gz MKXUVDRBPODBNG-UHFFFAOYSA-N 1 0 370.409 3.691 3 5 FHBFRO C[N+](C)(C)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c31 ZINC000028902725 207978040 /nfs/dbraw/zinc/97/80/40/207978040.db2.gz WMFBVALEWVYGQW-UHFFFAOYSA-O 1 0 374.464 3.871 1 5 FHBFRO C[NH+](C)CCNC(=O)c1cc2c3cccc(Cl)c3[nH]c2c2ncccc12 ZINC000043023036 208300026 /nfs/dbraw/zinc/30/00/26/208300026.db2.gz KCQJQTRJLKBEKU-UHFFFAOYSA-N 1 0 366.852 3.814 1 5 FHBFRO COc1ccc2c(CN3CCC[C@H]([NH3+])C3)cc3cc4c(cc3c2c1)OCO4 ZINC000043078502 208301225 /nfs/dbraw/zinc/30/12/25/208301225.db2.gz HYHOHXINLAKARI-INIZCTEOSA-N 1 0 364.445 3.653 1 5 FHBFRO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640101 581101647 /nfs/dbraw/zinc/10/16/47/581101647.db2.gz ZGCMTTQGRJYCEP-KRWDZBQOSA-N 1 0 351.410 3.548 1 5 FHBFRO CC[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253668214 717167391 /nfs/dbraw/zinc/16/73/91/717167391.db2.gz WMQSUNYBOBDAGR-MBSDFSHPSA-N 1 0 368.453 3.623 1 5 FHBFRO C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1C=CC=CC=C1 ZINC000073142067 717133701 /nfs/dbraw/zinc/13/37/01/717133701.db2.gz WMBPTNZBPGXZAR-QFIPXVFZSA-N 1 0 353.486 3.583 1 5 FHBFRO CCCCCCOc1c(OC)cc(C(=O)OCC[N+](C)(C)C)cc1OC ZINC000026261323 207913416 /nfs/dbraw/zinc/91/34/16/207913416.db2.gz VFXGEWOBKMQORJ-UHFFFAOYSA-N 1 0 368.494 3.526 1 5 FHBFRO C[N+]1(C)CCC[C@@H]1[C@@H]1C[S@@](=O)[C@](c2ccccc2)(C2CCCCC2)O1 ZINC000040974440 208278914 /nfs/dbraw/zinc/27/89/14/208278914.db2.gz VPWKHNIBDCHPNN-QDMVCWPOSA-N 1 0 362.559 3.806 1 5 FHBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1 ZINC000029568951 717119182 /nfs/dbraw/zinc/11/91/82/717119182.db2.gz QBBZFMTXELSEFR-RLAPIPATSA-N 1 0 364.465 3.601 1 5 FHBFRO COc1ccc2c3c1Oc1cc(OC)c([C@@H](C)O)cc1C[C@@H]3[N+](C)(C)CC2 ZINC000238761461 717162657 /nfs/dbraw/zinc/16/26/57/717162657.db2.gz MMDCEGVRKZXLQL-DYVFJYSZSA-N 1 0 370.469 3.779 1 5 FHBFRO C[NH+](C)CCNc1nc2c3cccnc3ccc2c2cc3c(cc21)OCO3 ZINC000071282258 221338323 /nfs/dbraw/zinc/33/83/23/221338323.db2.gz UYRHTCLSZRKQJJ-UHFFFAOYSA-N 1 0 360.417 3.638 1 5 FHBFRO CC[N+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000035982932 717125380 /nfs/dbraw/zinc/12/53/80/717125380.db2.gz QEFMNEDYHHFZNB-XNUZUHMRSA-N 1 0 368.453 3.623 1 5 FHBFRO O=C(CC[NH+]1CCCCC1)Nc1ccc2sc3ccccc3c(=O)c2n1 ZINC000001644198 210363660 /nfs/dbraw/zinc/36/36/60/210363660.db2.gz WNHDOFVMJQNDOF-UHFFFAOYSA-N 1 0 367.474 3.624 1 5 FHBFRO COc1ccc2c(c1OC)C[N+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1C2 ZINC000001092268 210316425 /nfs/dbraw/zinc/31/64/25/210316425.db2.gz BMQBFTBKHPYZFM-XNUZUHMRSA-N 1 0 370.469 3.521 1 5 FHBFRO CC[N+](C)(CC)CCN1CCN(c2ccccc2)c2ccccc2C1=O ZINC000033854395 717122369 /nfs/dbraw/zinc/12/23/69/717122369.db2.gz UYTCCACRSFLCPG-UHFFFAOYSA-N 1 0 352.502 3.767 1 5 FHBFRO CCOc1ccc2nccc([C@H](O)C[N+]34CCC(CC3)[C@@H](CC)C4)c2c1 ZINC000169334929 717156013 /nfs/dbraw/zinc/15/60/13/717156013.db2.gz SGBOGAWOTFGXNC-XTVOBEJYSA-N 1 0 355.502 3.934 1 5 FHBFRO C[N+]1(C)CCC[C@H]1[C@H]1C[S@](=O)[C@](c2ccccc2)(C2CCCCC2)O1 ZINC000040973762 211766547 /nfs/dbraw/zinc/76/65/47/211766547.db2.gz VPWKHNIBDCHPNN-UWHHFBIGSA-N 1 0 362.559 3.806 1 5 FHBFRO Cn1c2ccccc2c2cc(C(=O)NCCC[NH+](C)C)c3ncccc3c21 ZINC000096921195 222140287 /nfs/dbraw/zinc/14/02/87/222140287.db2.gz GXWMKBUNZCPLLO-UHFFFAOYSA-N 1 0 360.461 3.561 1 5 FHBFRO C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2 ZINC000254120913 717169926 /nfs/dbraw/zinc/16/99/26/717169926.db2.gz UOBMQJGLFUHOEX-KVZQYWQLSA-N 1 0 366.481 3.717 1 5 in-vitro FHBFRO COc1c(I)cc(C(C)(C)C)cc1C[N+](C)(C)C ZINC000040514415 717127396 /nfs/dbraw/zinc/12/73/96/717127396.db2.gz IHRMSBKVYDUREJ-UHFFFAOYSA-N 1 0 362.275 3.804 1 5 FHBFRO C[N@+]1(C[C@@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2 ZINC000261174476 717179262 /nfs/dbraw/zinc/17/92/62/717179262.db2.gz UOBMQJGLFUHOEX-WGNYYXNJSA-N 1 0 366.481 3.717 1 5 FHBFRO CC(C)(C)[NH2+]C[C@H](O)CON=c1c2ccccc2ccc2ccccc21 ZINC000169326590 222562793 /nfs/dbraw/zinc/56/27/93/222562793.db2.gz KYOIHDXWCDZLBS-SFHVURJKSA-N 1 0 350.462 3.574 1 5 FHBFRO O=C1O[C@H](C[N+]23CCC(CC2)CC3)CC1(c1ccccc1)c1ccccc1 ZINC000006579023 717104638 /nfs/dbraw/zinc/10/46/38/717104638.db2.gz CVUYZNJIONDVBA-WQNVSQMQSA-N 1 0 362.493 3.919 1 5 FHBFRO COc1ccc(C[C@@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1 ZINC000013366204 717108073 /nfs/dbraw/zinc/10/80/73/717108073.db2.gz QMDZVKMJRKIRSE-LJQANCHMSA-N 1 0 372.485 3.637 1 5 FHBFRO C[N+]1(C)CCC[C@@H]1[C@@H]1C[S@](=O)[C@@](c2ccccc2)(C2CCCCC2)O1 ZINC000040429304 717127150 /nfs/dbraw/zinc/12/71/50/717127150.db2.gz VPWKHNIBDCHPNN-IZZGNVEXSA-N 1 0 362.559 3.806 1 5 FHBFRO CC(C)(CO)[C@@H]1C[C@H]([NH2+]Cc2ccccc2)c2cc([N+](=O)[O-])ccc2N1 ZINC000013919824 211062774 /nfs/dbraw/zinc/06/27/74/211062774.db2.gz SPVCQOCFNHNQMG-OALUTQOASA-N 1 0 355.438 3.628 1 5 FHBFRO C[NH+](C)CCN1C(=O)c2cccc3c(Cl)c4ccccc4c(c32)C1=O ZINC000003805652 210493039 /nfs/dbraw/zinc/49/30/39/210493039.db2.gz XGYXHXPLVANWMB-UHFFFAOYSA-N 1 0 352.821 3.804 1 5 FHBFRO C[NH+](C)CCNC(=O)c1cccc2c3ccccc3c(-c3ccncc3)nc12 ZINC000001613481 210361784 /nfs/dbraw/zinc/36/17/84/210361784.db2.gz FESVOZYEBSIURC-UHFFFAOYSA-N 1 0 370.456 3.741 1 5 FHBFRO CCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cccc(c32)C1=O ZINC000028820409 717115709 /nfs/dbraw/zinc/11/57/09/717115709.db2.gz GRBNLMQMZPIKSB-UHFFFAOYSA-N 1 0 353.486 3.948 1 5 FHBFRO CC[N+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000035982933 717125186 /nfs/dbraw/zinc/12/51/86/717125186.db2.gz QEFMNEDYHHFZNB-FKSKYRLFSA-N 1 0 368.453 3.623 1 5 FHBFRO COc1cc2c(c(OC)c1)[C@@H](Cc1ccc(OC)c(OC)c1)[N+](C)(C)CC2 ZINC000040568023 717127371 /nfs/dbraw/zinc/12/73/71/717127371.db2.gz DUDPPDFOSUBURN-GOSISDBHSA-N 1 0 372.485 3.637 1 5 FHBFRO COc1cc2c(c(OC)c1)[C@H](Cc1ccc(OC)c(OC)c1)[N+](C)(C)CC2 ZINC000040568021 717127450 /nfs/dbraw/zinc/12/74/50/717127450.db2.gz DUDPPDFOSUBURN-SFHVURJKSA-N 1 0 372.485 3.637 1 5 FHBFRO CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N+](C)(C)[C@H]12 ZINC000053246963 717130579 /nfs/dbraw/zinc/13/05/79/717130579.db2.gz QFIKEMJSULRLJK-FPOVZHCZSA-O 1 0 352.458 3.811 1 5 FHBFRO CC[N@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253639730 717166615 /nfs/dbraw/zinc/16/66/15/717166615.db2.gz QEFMNEDYHHFZNB-FDDCHVKYSA-N 1 0 368.453 3.623 1 5 FHBFRO C[NH+](C)CCN1C(=O)c2c3c4ccccc4[nH]c3c3ccccc3c2C1=O ZINC000013679827 211049161 /nfs/dbraw/zinc/04/91/61/211049161.db2.gz OSJXZPKKXPHJQU-UHFFFAOYSA-N 1 0 357.413 3.632 1 5 FHBFRO C[N+]1(C[C@@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2 ZINC000101644916 222279354 /nfs/dbraw/zinc/27/93/54/222279354.db2.gz UOBMQJGLFUHOEX-ZKVZURMCSA-N 1 0 366.481 3.717 1 5 FHBFRO C[NH+](C)CCCn1c(=O)c2ccc3oc4ccccc4c4ccc(c1=O)c2c34 ZINC000095590800 221966005 /nfs/dbraw/zinc/96/60/05/221966005.db2.gz JDTHGXNKIGFKHB-UHFFFAOYSA-N 1 0 372.424 3.804 1 5 FHBFRO COc1ccc2c(c1)c1cc(O)c(OC)cc1c1c2[C@H](O)[C@@H]2CCC[N@@H+]2C1 ZINC000006018879 560109125 /nfs/dbraw/zinc/10/91/25/560109125.db2.gz CMFIDYCYVJWPPL-PGRDOPGGSA-N 1 0 365.429 3.727 1 5 biogenic,in-vivo FHBFRO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640099 581101674 /nfs/dbraw/zinc/10/16/74/581101674.db2.gz ZGCMTTQGRJYCEP-QGZVFWFLSA-N 1 0 351.410 3.548 1 5 FHBFRO CC[N+]1(C)CC[C@@](O)(c2ccc(C)cc2)[C@@H](C(=O)c2ccc(C)cc2)C1 ZINC000031853067 717120476 /nfs/dbraw/zinc/12/04/76/717120476.db2.gz YSWUASFXPBRSMW-UMBAGBCYSA-N 1 0 352.498 3.860 1 5 FHBFRO CCOc1ccc2nccc([C@H](O)C[N+]34CCC(CC3)[C@H](CC)C4)c2c1 ZINC000169334936 717155886 /nfs/dbraw/zinc/15/58/86/717155886.db2.gz SGBOGAWOTFGXNC-XRMUZZJESA-N 1 0 355.502 3.934 1 5 FHBFRO CC[N+]1(C)CC[C@](O)(c2ccc(C)cc2)[C@@H](C(=O)c2ccc(C)cc2)C1 ZINC000001637077 210363282 /nfs/dbraw/zinc/36/32/82/210363282.db2.gz YSWUASFXPBRSMW-RZVHPXSESA-N 1 0 352.498 3.860 1 5 FHBFRO COc1ccc2c(c1OC)C[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1C2 ZINC000001092266 210315836 /nfs/dbraw/zinc/31/58/36/210315836.db2.gz BMQBFTBKHPYZFM-FKSKYRLFSA-N 1 0 370.469 3.521 1 5 FHBFRO CC[NH+](CC)CCNc1c(C)cc(CO)c2sc3ccccc3c(=O)c12 ZINC000100981288 222258957 /nfs/dbraw/zinc/25/89/57/222258957.db2.gz PDOBKRYHMIXFOK-UHFFFAOYSA-N 1 0 370.518 3.969 1 5 FHBFRO COc1ccc(C[C@@H]2c3c(ccc(OC)c3OC)CC[N+]2(C)C)cc1OC ZINC000040575604 717127464 /nfs/dbraw/zinc/12/74/64/717127464.db2.gz HTIUQFMXVOSNSP-QGZVFWFLSA-N 1 0 372.485 3.637 1 5 FHBFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000019536858 220267791 /nfs/dbraw/zinc/26/77/91/220267791.db2.gz QFNZZSSQTCYLRO-PQMNFKMDSA-N 1 0 374.393 3.796 1 5 FHBFRO O=c1c2ccccc2n(C[C@@H](O)C[NH+]2CCCCC2)c2c(Cl)cccc12 ZINC000049582970 221025444 /nfs/dbraw/zinc/02/54/44/221025444.db2.gz TXUQIVCNJMPUTF-HNNXBMFYSA-N 1 0 370.880 3.655 1 5 FHBFRO O=c1c2ccc(O)cc2oc2cc(OCCC[NH+]3CCCCC3)ccc12 ZINC000071316689 221340994 /nfs/dbraw/zinc/34/09/94/221340994.db2.gz NJDMBAAEWNYXNF-UHFFFAOYSA-N 1 0 353.418 3.907 1 5 FHBFRO CC[N+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000040913839 717127851 /nfs/dbraw/zinc/12/78/51/717127851.db2.gz WMQSUNYBOBDAGR-XNUZUHMRSA-N 1 0 368.453 3.623 1 5 FHBFRO C[N+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2 ZINC000066166946 717133070 /nfs/dbraw/zinc/13/30/70/717133070.db2.gz UOBMQJGLFUHOEX-JUVJEOJQSA-N 1 0 366.481 3.717 1 5 in-vitro FHBFRO C[N+]1(CCCOc2cc(O)c3c(c2)oc2ccccc2c3=O)CCCC1 ZINC000299832286 717181393 /nfs/dbraw/zinc/18/13/93/717181393.db2.gz UIKOSBRNISFNQY-UHFFFAOYSA-O 1 0 354.426 3.661 1 5 FHBFRO COc1ccc(/C=C(/C[N+](C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000013780597 220094828 /nfs/dbraw/zinc/09/48/28/220094828.db2.gz MPBMHKOTFPMJAU-PDGQHHTCSA-N 1 0 372.485 3.968 1 5 FHBFRO C[N+]1(C)CCC[C@H]1[C@H]1C[S@@](=O)[C@@](c2ccccc2)(C2CCCCC2)O1 ZINC000040424158 220907202 /nfs/dbraw/zinc/90/72/02/220907202.db2.gz VPWKHNIBDCHPNN-PDFGSZSQSA-N 1 0 362.559 3.806 1 5 FHBFRO CC[N@@+]1(C)CC[C@@](O)(c2ccc(C)cc2)[C@H](C(=O)c2ccc(C)cc2)C1 ZINC000253649193 717166672 /nfs/dbraw/zinc/16/66/72/717166672.db2.gz YSWUASFXPBRSMW-QTJGBDASSA-N 1 0 352.498 3.860 1 5 FHBFRO CCOc1ccc2nccc([C@@H](O)C[N+]34CCC(CC3)[C@@H](CC)C4)c2c1 ZINC000169334927 222564170 /nfs/dbraw/zinc/56/41/70/222564170.db2.gz SGBOGAWOTFGXNC-SKYBIQSPSA-N 1 0 355.502 3.934 1 5 FHBFRO CC[N@+]1(C)CC[C@](O)(c2ccc(C)cc2)[C@H](C(=O)c2ccc(C)cc2)C1 ZINC000254209897 717170288 /nfs/dbraw/zinc/17/02/88/717170288.db2.gz YSWUASFXPBRSMW-OEMFJLHTSA-N 1 0 352.498 3.860 1 5 FHBFRO COc1cc2cc(C[NH3+])c3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000040380748 220901761 /nfs/dbraw/zinc/90/17/61/220901761.db2.gz YECYUUCVAKFTIL-UHFFFAOYSA-N 1 0 362.385 3.746 1 5 FHBFRO CC[NH+](CC)C[C@H](O)Cn1c2ccccc2c(=O)c2cccc(Cl)c21 ZINC000049816737 221027917 /nfs/dbraw/zinc/02/79/17/221027917.db2.gz ZNFNICXYFRLMJV-AWEZNQCLSA-N 1 0 358.869 3.511 1 5 FHBFRO Cc1c2c3cc(NC(=O)[C@H]4CCC[NH2+]4)ccc3nc-2n(C)c2ccccc12 ZINC000103023992 222319136 /nfs/dbraw/zinc/31/91/36/222319136.db2.gz JYTCJDLFHGPCOL-GOSISDBHSA-N 1 0 358.445 3.830 1 5 FHBFRO COc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1 ZINC000034804412 717124650 /nfs/dbraw/zinc/12/46/50/717124650.db2.gz FXYLUMXISUSWSG-UHFFFAOYSA-O 1 0 369.485 3.703 1 5 FHBFRO CC[N@+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253668218 717167562 /nfs/dbraw/zinc/16/75/62/717167562.db2.gz WMQSUNYBOBDAGR-WZONZLPQSA-N 1 0 368.453 3.623 1 5 FHBFRO COc1ccc2c(c1)c1cc(O)c(OC)cc1c1c2[C@@H](O)[C@@H]2CCC[N@@H+]2C1 ZINC000014824813 291078336 /nfs/dbraw/zinc/07/83/36/291078336.db2.gz CMFIDYCYVJWPPL-AVRDEDQJSA-N 1 0 365.429 3.727 1 5 biogenic,in-vivo FHBFRO COc1ccc2c3ccc4c5c(cc6c4c3[n+](cc2c1OC)CC6)OCO5 ZINC000096935115 222143558 /nfs/dbraw/zinc/14/35/58/222143558.db2.gz VLPROIUJCCFSTO-UHFFFAOYSA-N 1 0 360.389 3.736 1 5 FHBFRO C[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1C=CC=CC=C1 ZINC000073142064 717133806 /nfs/dbraw/zinc/13/38/06/717133806.db2.gz WMBPTNZBPGXZAR-JOCHJYFZSA-N 1 0 353.486 3.583 1 5 FHBFRO CC[N@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253639737 717166621 /nfs/dbraw/zinc/16/66/21/717166621.db2.gz QEFMNEDYHHFZNB-WZONZLPQSA-N 1 0 368.453 3.623 1 5 FHBFRO CC[N@@+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253668209 717167464 /nfs/dbraw/zinc/16/74/64/717167464.db2.gz WMQSUNYBOBDAGR-JPYJTQIMSA-N 1 0 368.453 3.623 1 5 FHBFRO Cc1ncc([N+](=O)[O-])n1CC[NH2+][C@H](c1ccccc1)c1ccc(C)cc1 ZINC000028474239 220576212 /nfs/dbraw/zinc/57/62/12/220576212.db2.gz NFHMMHNGSWMASR-HXUWFJFHSA-N 1 0 350.422 3.787 1 5 FHBFRO CC[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253639736 717166692 /nfs/dbraw/zinc/16/66/92/717166692.db2.gz QEFMNEDYHHFZNB-MBSDFSHPSA-N 1 0 368.453 3.623 1 5 FHBFRO COc1ccc2c(C[NH+]3CCC(O)CC3)cc3cc4c(cc3c2c1)OCO4 ZINC000043017414 220944063 /nfs/dbraw/zinc/94/40/63/220944063.db2.gz FZHLKOUEUHFPGE-UHFFFAOYSA-N 1 0 365.429 3.687 1 5 FHBFRO CC[NH+](CC)CCC[C@@H](C)Nc1ncc([N+](=O)[O-])c(NC2CCCC2)n1 ZINC000064527605 221148150 /nfs/dbraw/zinc/14/81/50/221148150.db2.gz FBGAQQMORSUXBQ-CQSZACIVSA-N 1 0 364.494 3.662 1 5 FHBFRO COc1cc2c3ccc(O)cc3c3c(c2cc1OC)C[N@@H+]1CCC[C@H]1[C@H]3O ZINC000066252340 221242552 /nfs/dbraw/zinc/24/25/52/221242552.db2.gz YXBZQEWWZUMHRQ-PGRDOPGGSA-N 1 0 365.429 3.727 1 5 FHBFRO