smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1O ZINC000012122009 506819739 /nfs/dbraw/zinc/81/97/39/506819739.db2.gz AAAOYVMZAFJNPK-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO CCN(CC)c1ccc(C[N@H+]2CC[C@H](c3cc(=O)[nH]c(C)n3)C2)c(OC)c1 ZINC000019526494 507177208 /nfs/dbraw/zinc/17/72/08/507177208.db2.gz JOODDRYUFZBHMY-INIZCTEOSA-N 1 1 370.497 2.923 40 10 FFCBMO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015674436 206316548 /nfs/dbraw/zinc/31/65/48/206316548.db2.gz BMKOXQIJWMJGOP-MSOLQXFVSA-N 1 1 365.437 2.506 40 10 biogenic,in-vitro FFCBMO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccncc3)no2)cc1 ZINC000015674436 206316552 /nfs/dbraw/zinc/31/65/52/206316552.db2.gz BMKOXQIJWMJGOP-MSOLQXFVSA-N 1 1 365.437 2.506 40 10 biogenic,in-vitro FFCBMO COc1cc2c(cc1OC)[C@]13CC[N@H+]4CC5=CO[C@H]6CCN2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43 ZINC000004533047 263333644 /nfs/dbraw/zinc/33/36/44/263333644.db2.gz ODSKQEUFTBWNLH-AXCWKDCTSA-N 1 1 366.461 2.541 40 10 FFCBMO O=c1cc([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2ccncc2)[nH]1 ZINC000072392885 507782088 /nfs/dbraw/zinc/78/20/88/507782088.db2.gz YYWCRZHQLXLBPN-MRXNPFEDSA-N 1 1 362.433 2.917 40 10 FFCBMO COc1cccc(C[N@H+]2CCc3nc4c(C)csc4c(=O)n3CC2)c1O ZINC000019240327 507161527 /nfs/dbraw/zinc/16/15/27/507161527.db2.gz IMXRSGUMLRVXFP-UHFFFAOYSA-N 1 1 371.462 2.539 40 10 FFCBMO COc1cccc(C[N@@H+]2CCc3nc4c(C)csc4c(=O)n3CC2)c1O ZINC000019240327 507161534 /nfs/dbraw/zinc/16/15/34/507161534.db2.gz IMXRSGUMLRVXFP-UHFFFAOYSA-N 1 1 371.462 2.539 40 10 FFCBMO CN(C)c1ccc(C[N@H+](CCCn2ccnc2)Cc2nccn2C)cc1 ZINC000019291481 507162372 /nfs/dbraw/zinc/16/23/72/507162372.db2.gz DWZHIQOGEDSCDJ-UHFFFAOYSA-N 1 1 352.486 2.775 40 10 FFCBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2nccn2C)cc1 ZINC000019291481 507162382 /nfs/dbraw/zinc/16/23/82/507162382.db2.gz DWZHIQOGEDSCDJ-UHFFFAOYSA-N 1 1 352.486 2.775 40 10 FFCBMO OC[C@@H]1[C@H](O)[C@@H](c2ccc(Cl)cc2)C[N@@H+]1Cc1cccc(F)c1O ZINC000585292702 518557252 /nfs/dbraw/zinc/55/72/52/518557252.db2.gz NNPVDAKSKQFYFZ-QGPMSJSTSA-N 1 1 351.805 2.506 40 10 FFCBMO OC[C@@H]1[C@H](O)[C@@H](c2ccc(Cl)cc2)C[N@H+]1Cc1cccc(F)c1O ZINC000585292702 518557258 /nfs/dbraw/zinc/55/72/58/518557258.db2.gz NNPVDAKSKQFYFZ-QGPMSJSTSA-N 1 1 351.805 2.506 40 10 FFCBMO CC(=O)N[C@H]1[C@H](c2ccccc2)[N@@H+](Cc2ccccc2O)CC[C@@]1(C)O ZINC000514288894 263775402 /nfs/dbraw/zinc/77/54/02/263775402.db2.gz CVHNTBDRIWTCBE-PCCBWWKXSA-N 1 1 354.450 2.595 40 10 biogenic,in-vitro FFCBMO COc1ccccc1-n1c(C)cc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@@H]2C)c1C ZINC000019567591 211236301 /nfs/dbraw/zinc/23/63/01/211236301.db2.gz QDJHKJHJZRIVIJ-FFZOFVMBSA-N 1 1 369.509 2.742 40 10 FFCBMO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(N)=O)cc1 ZINC000002399816 210396826 /nfs/dbraw/zinc/39/68/26/210396826.db2.gz DZRKLZVYCUHLEK-JBACZVJFSA-N 1 1 359.514 2.686 40 10 FFCBMO COc1cccc(C[N@@H+]2CCc3c(=O)[nH]c(-c4cccnc4)nc3C2)c1O ZINC000019567216 211236041 /nfs/dbraw/zinc/23/60/41/211236041.db2.gz VIGLIPSCUKMRAY-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO COc1cccc(C[N@H+]2CCc3c(=O)[nH]c(-c4cccnc4)nc3C2)c1O ZINC000019567216 211236045 /nfs/dbraw/zinc/23/60/45/211236045.db2.gz VIGLIPSCUKMRAY-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c(O)c1 ZINC000019551840 211230506 /nfs/dbraw/zinc/23/05/06/211230506.db2.gz YHVFMYSTDUWSIF-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c(O)c1 ZINC000019551840 211230512 /nfs/dbraw/zinc/23/05/12/211230512.db2.gz YHVFMYSTDUWSIF-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO COc1cc2c(cc1OC)[C@]13CC[N@H+]4CC5=CO[C@@H]6CCN2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43 ZINC000004533046 506380456 /nfs/dbraw/zinc/38/04/56/506380456.db2.gz ODSKQEUFTBWNLH-JFZCMZRRSA-N 1 1 366.461 2.541 40 10 FFCBMO CN1CCCc2cc(C[N@H+]3CC[C@H](C(=O)Nc4ccccn4)C3)ccc21 ZINC000072344565 136144719 /nfs/dbraw/zinc/14/47/19/136144719.db2.gz IBSVFBIYPXVLKZ-SFHVURJKSA-N 1 1 350.466 2.925 40 10 FFCBMO COc1ccc(N2CC[NH+](Cc3ccnc(-c4ccncc4)n3)CC2)cc1 ZINC000072343325 136144680 /nfs/dbraw/zinc/14/46/80/136144680.db2.gz KGFOLDIBMGPNJU-UHFFFAOYSA-N 1 1 361.449 2.869 40 10 FFCBMO OC[C@@H]1[C@H](O)[C@@H](c2ccccc2)C[N@@H+]1Cc1cccc(C(F)(F)F)c1O ZINC000585292913 518557716 /nfs/dbraw/zinc/55/77/16/518557716.db2.gz PQGXRZYTDJIOBG-QGPMSJSTSA-N 1 1 367.367 2.732 40 10 FFCBMO OC[C@@H]1[C@H](O)[C@@H](c2ccccc2)C[N@H+]1Cc1cccc(C(F)(F)F)c1O ZINC000585292913 518557720 /nfs/dbraw/zinc/55/77/20/518557720.db2.gz PQGXRZYTDJIOBG-QGPMSJSTSA-N 1 1 367.367 2.732 40 10 FFCBMO CN(C)c1ccc(C[N@@H+]2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)cc1 ZINC000019584987 220275906 /nfs/dbraw/zinc/27/59/06/220275906.db2.gz DVWTXLPNSWIGJJ-UHFFFAOYSA-N 1 1 361.449 2.869 40 10 FFCBMO CN(C)c1ccc(C[N@H+]2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)cc1 ZINC000019584987 220275910 /nfs/dbraw/zinc/27/59/10/220275910.db2.gz DVWTXLPNSWIGJJ-UHFFFAOYSA-N 1 1 361.449 2.869 40 10 FFCBMO CC(C)c1nc2c(c(N3CCOCC3)n1)CC[N@@H+](Cc1ccccc1O)C2 ZINC000019453727 507172689 /nfs/dbraw/zinc/17/26/89/507172689.db2.gz CLWRYUPCUIZXOF-UHFFFAOYSA-N 1 1 368.481 2.701 40 10 FFCBMO Cc1nc([C@H]2CC[N@@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)cc(=O)[nH]1 ZINC000019285234 220243555 /nfs/dbraw/zinc/24/35/55/220243555.db2.gz MLFPYCIYWNITSI-INIZCTEOSA-N 1 1 356.445 2.807 40 10 FFCBMO COc1ccc(C[N@H+]2CC[C@H](c3nnc(-c4cccnc4)o3)C2)c(O)c1 ZINC000049169670 221020095 /nfs/dbraw/zinc/02/00/95/221020095.db2.gz IJUCWBNGPYICHM-HNNXBMFYSA-N 1 1 352.394 2.835 40 10 biogenic,in-vitro FFCBMO COc1ccc(N2CCOC[C@@]3(CCC[N@H+](Cc4nccn4C)C3)C2)cc1 ZINC000096229012 222089394 /nfs/dbraw/zinc/08/93/94/222089394.db2.gz YTOBKWQVGBWDBE-OAQYLSRUSA-N 1 1 370.497 2.548 40 10 FFCBMO COc1ccc(N2CCOC[C@@]3(CCC[N@@H+](Cc4nccn4C)C3)C2)cc1 ZINC000096229012 222089395 /nfs/dbraw/zinc/08/93/95/222089395.db2.gz YTOBKWQVGBWDBE-OAQYLSRUSA-N 1 1 370.497 2.548 40 10 FFCBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(N)=O)cc1 ZINC000005137412 506424370 /nfs/dbraw/zinc/42/43/70/506424370.db2.gz DZRKLZVYCUHLEK-GIVPXCGWSA-N 1 1 359.514 2.686 40 10 FFCBMO O[C@@]1(c2ccccc2)CC[N@@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000019369761 507170336 /nfs/dbraw/zinc/17/03/36/507170336.db2.gz JNPUGNYWFWNLIW-NRFANRHFSA-N 1 1 356.441 2.756 40 10 FFCBMO Oc1ccccc1C[N@H+]1C[C@H](O)C[C@H]1c1nc(Cc2ccccc2)no1 ZINC000015674638 220159586 /nfs/dbraw/zinc/15/95/86/220159586.db2.gz DNLDXTVNJSEHBA-SJORKVTESA-N 1 1 351.406 2.674 40 10 biogenic,in-vitro FFCBMO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CC[C@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000019570629 507180952 /nfs/dbraw/zinc/18/09/52/507180952.db2.gz HBOVRNSZXBBDEQ-SFHVURJKSA-N 1 1 352.482 2.976 40 10 FFCBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)C4CC4)CC3)CC2)cc1 ZINC000072338548 507777438 /nfs/dbraw/zinc/77/74/38/507777438.db2.gz NRCDRRKVOZVGBD-UHFFFAOYSA-N 1 1 371.525 2.856 40 10 FFCBMO COc1ccc(N2CCOC[C@]3(CCC[N@H+](Cc4nccn4C)C3)C2)cc1 ZINC000096229013 508212077 /nfs/dbraw/zinc/21/20/77/508212077.db2.gz YTOBKWQVGBWDBE-NRFANRHFSA-N 1 1 370.497 2.548 40 10 FFCBMO COc1ccc(N2CCOC[C@]3(CCC[N@@H+](Cc4nccn4C)C3)C2)cc1 ZINC000096229013 508212078 /nfs/dbraw/zinc/21/20/78/508212078.db2.gz YTOBKWQVGBWDBE-NRFANRHFSA-N 1 1 370.497 2.548 40 10 FFCBMO COc1ccc(N2CCC[N@@H+](CC(C)(C)CN3CCOCC3)CC2)cc1 ZINC000019084936 507154871 /nfs/dbraw/zinc/15/48/71/507154871.db2.gz PXIDHHTUCIFHFD-UHFFFAOYSA-N 1 1 361.530 2.566 40 10 FFCBMO COc1ccccc1-n1c(C)cc(CN2C[C@H]3C[C@@H](O)C[N@H+]3C[C@@H]2C)c1C ZINC000019567594 507181838 /nfs/dbraw/zinc/18/18/38/507181838.db2.gz QDJHKJHJZRIVIJ-PWIZWCRZSA-N 1 1 369.509 2.742 40 10 FFCBMO C[NH+]1CCN(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000020220075 507215593 /nfs/dbraw/zinc/21/55/93/507215593.db2.gz USVBIFGQPRNNAG-RAXLEYEMSA-N 1 1 353.900 2.794 40 10 FFCBMO Cc1nc([C@@H]2CC[N@@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)cc(=O)[nH]1 ZINC000019285233 507162319 /nfs/dbraw/zinc/16/23/19/507162319.db2.gz MLFPYCIYWNITSI-MRXNPFEDSA-N 1 1 356.445 2.807 40 10 FFCBMO O=c1cc([C@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2ccncc2)[nH]1 ZINC000072392884 507782240 /nfs/dbraw/zinc/78/22/40/507782240.db2.gz YYWCRZHQLXLBPN-INIZCTEOSA-N 1 1 362.433 2.917 40 10 FFCBMO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccn3)no2)cc1 ZINC000015674199 507054348 /nfs/dbraw/zinc/05/43/48/507054348.db2.gz BZLKBMFEMYILTM-AEFFLSMTSA-N 1 1 365.437 2.506 40 10 biogenic,in-vitro FFCBMO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccn3)no2)cc1 ZINC000015674199 507054354 /nfs/dbraw/zinc/05/43/54/507054354.db2.gz BZLKBMFEMYILTM-AEFFLSMTSA-N 1 1 365.437 2.506 40 10 biogenic,in-vitro FFCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nc4c(cccc4C(N)=O)[nH]3)C2)cc1 ZINC000049171118 209334781 /nfs/dbraw/zinc/33/47/81/209334781.db2.gz XFPFFOCUWNLJEJ-HNNXBMFYSA-N 1 1 363.465 2.717 40 10 biogenic,in-vitro FFCBMO CN(C)c1ccc(C[N@@H+]2CC[C@H](c3nc4cccc(C(N)=O)c4[nH]3)C2)cc1 ZINC000049171118 209334784 /nfs/dbraw/zinc/33/47/84/209334784.db2.gz XFPFFOCUWNLJEJ-HNNXBMFYSA-N 1 1 363.465 2.717 40 10 biogenic,in-vitro FFCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nc4cccc(C(N)=O)c4[nH]3)C2)cc1 ZINC000049171118 209334786 /nfs/dbraw/zinc/33/47/86/209334786.db2.gz XFPFFOCUWNLJEJ-HNNXBMFYSA-N 1 1 363.465 2.717 40 10 biogenic,in-vitro FFCBMO COc1ccc(O)c(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1 ZINC000012122003 506819408 /nfs/dbraw/zinc/81/94/08/506819408.db2.gz QRLXZSYURLRHLB-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO C[NH+]1CCN(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000020478177 211281471 /nfs/dbraw/zinc/28/14/71/211281471.db2.gz USVBIFGQPRNNAG-JLHYYAGUSA-N 1 1 353.900 2.794 40 10 FFCBMO O=[N+]([O-])c1ccc(C[N@@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)o1 ZINC000012143997 506823277 /nfs/dbraw/zinc/82/32/77/506823277.db2.gz CNCMRHHAIDTSPS-UHFFFAOYSA-N 1 1 359.382 2.671 40 10 FFCBMO O=[N+]([O-])c1ccc(C[N@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)o1 ZINC000012143997 506823285 /nfs/dbraw/zinc/82/32/85/506823285.db2.gz CNCMRHHAIDTSPS-UHFFFAOYSA-N 1 1 359.382 2.671 40 10 FFCBMO O[C@]1(c2ccccc2)CC[N@@H+](Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000019369762 507169741 /nfs/dbraw/zinc/16/97/41/507169741.db2.gz JNPUGNYWFWNLIW-OAQYLSRUSA-N 1 1 356.441 2.756 40 10 FFCBMO CCCC1=NN(c2ccccc2)C(=O)C1=C(C)NCCC[NH+]1CCOCC1 ZINC000103918237 508323931 /nfs/dbraw/zinc/32/39/31/508323931.db2.gz POQCFCQCFJAOCU-JZJYNLBNSA-N 1 1 370.497 2.775 40 10 FFCBMO COc1ccc(O)c(C[N@@H+]2CCc3c(=O)[nH]c(-c4cccnc4)nc3C2)c1 ZINC000019551659 211229617 /nfs/dbraw/zinc/22/96/17/211229617.db2.gz RSSDYWPYKHVRHR-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO COc1ccc(O)c(C[N@H+]2CCc3c(=O)[nH]c(-c4cccnc4)nc3C2)c1 ZINC000019551659 211229621 /nfs/dbraw/zinc/22/96/21/211229621.db2.gz RSSDYWPYKHVRHR-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO O=c1cc([C@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2cccnc2)[nH]1 ZINC000072393042 507782065 /nfs/dbraw/zinc/78/20/65/507782065.db2.gz MMDWJAQVPLMIKE-INIZCTEOSA-N 1 1 362.433 2.917 40 10 FFCBMO Oc1ccccc1C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000015674928 220158815 /nfs/dbraw/zinc/15/88/15/220158815.db2.gz DPVLWTLIDGJWDG-CVEARBPZSA-N 1 1 355.369 2.889 40 10 biogenic,in-vitro FFCBMO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccnc3)no2)cc1 ZINC000015674494 220159524 /nfs/dbraw/zinc/15/95/24/220159524.db2.gz DEYHSJXSEVAQET-MSOLQXFVSA-N 1 1 365.437 2.506 40 10 biogenic,in-vitro FFCBMO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccnc3)no2)cc1 ZINC000015674494 220159527 /nfs/dbraw/zinc/15/95/27/220159527.db2.gz DEYHSJXSEVAQET-MSOLQXFVSA-N 1 1 365.437 2.506 40 10 biogenic,in-vitro FFCBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(-c4cccnc4)nc3C2)c(O)c1 ZINC000019551838 220271826 /nfs/dbraw/zinc/27/18/26/220271826.db2.gz BKCQPNIXEDHTKP-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(-c4cccnc4)nc3C2)c(O)c1 ZINC000019551838 220271828 /nfs/dbraw/zinc/27/18/28/220271828.db2.gz BKCQPNIXEDHTKP-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO CN(C)c1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1 ZINC000031771977 507821591 /nfs/dbraw/zinc/82/15/91/507821591.db2.gz BRBNTWSWPLKACE-FQEVSTJZSA-N 1 1 356.422 2.609 40 10 FFCBMO CN(C)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1 ZINC000031771976 507821672 /nfs/dbraw/zinc/82/16/72/507821672.db2.gz BRBNTWSWPLKACE-HXUWFJFHSA-N 1 1 356.422 2.609 40 10 FFCBMO COc1cc(C=O)cc(CN2CCc3cc(OC)c(OC)cc3C2)c1O ZINC000216833395 509264298 /nfs/dbraw/zinc/26/42/98/509264298.db2.gz KJALISLIGPXDRW-UHFFFAOYSA-N 1 1 357.406 2.789 40 10 FFCBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2cncn2C)cc1 ZINC000019291814 220247351 /nfs/dbraw/zinc/24/73/51/220247351.db2.gz QANCWNNKSKXSEU-UHFFFAOYSA-N 1 1 352.486 2.775 40 10 FFCBMO COc1ccc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c(O)c1 ZINC000012121995 506819263 /nfs/dbraw/zinc/81/92/63/506819263.db2.gz YUNTZUJHILXYKG-UHFFFAOYSA-N 1 1 364.405 2.517 40 10 FFCBMO O=c1cc([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2cccnc2)[nH]1 ZINC000072393043 507782037 /nfs/dbraw/zinc/78/20/37/507782037.db2.gz MMDWJAQVPLMIKE-MRXNPFEDSA-N 1 1 362.433 2.917 40 10 FFCBMO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CC[C@@H](c2cc(=O)[nH]c(C)n2)C1 ZINC000019570626 220272941 /nfs/dbraw/zinc/27/29/41/220272941.db2.gz HBOVRNSZXBBDEQ-GOSISDBHSA-N 1 1 352.482 2.976 40 10 FFCBMO