smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(Oc2ccnc(N3CCC4(CC3)CN(Cc3cccs3)CCO4)c2)CC1 ZINC001164707696 719903366 /nfs/dbraw/zinc/90/33/66/719903366.db2.gz VAZIBAQYTYJYJA-UHFFFAOYSA-N 1 3 442.629 3.488 20 0 IGADHO COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164789318 721464409 /nfs/dbraw/zinc/46/44/09/721464409.db2.gz WWPTYPBSRPMGAD-LJQANCHMSA-N 1 3 449.039 3.115 20 0 IGADHO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164789318 721464412 /nfs/dbraw/zinc/46/44/12/721464412.db2.gz WWPTYPBSRPMGAD-LJQANCHMSA-N 1 3 449.039 3.115 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@@H]3[C@@H]2CC[N@@H+]3CCN(C)C)n1 ZINC001164935142 721879528 /nfs/dbraw/zinc/87/95/28/721879528.db2.gz WODIYBQGPHYYHD-MOPGFXCFSA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@@H]3[C@@H]2CC[N@H+]3CCN(C)C)n1 ZINC001164935142 721879530 /nfs/dbraw/zinc/87/95/30/721879530.db2.gz WODIYBQGPHYYHD-MOPGFXCFSA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@@H]3[C@@H]2CCN3CC[NH+](C)C)n1 ZINC001164935142 721879531 /nfs/dbraw/zinc/87/95/31/721879531.db2.gz WODIYBQGPHYYHD-MOPGFXCFSA-N 1 3 430.666 3.365 20 0 IGADHO CCOC(=O)c1c[nH]c2cc(N3CCC4(CC3)COCCN(Cc3ccncc3)C4)[nH+]cc21 ZINC001164961485 722059505 /nfs/dbraw/zinc/05/95/05/722059505.db2.gz KTDVWGJSWOBYER-UHFFFAOYSA-N 1 3 449.555 3.254 20 0 IGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892385 721446164 /nfs/dbraw/zinc/44/61/64/721446164.db2.gz IKQGDOOJCGWGIE-MZKUHISZSA-N 1 3 441.664 3.394 20 0 IGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892385 721446166 /nfs/dbraw/zinc/44/61/66/721446166.db2.gz IKQGDOOJCGWGIE-MZKUHISZSA-N 1 3 441.664 3.394 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CC[C@H]4[NH2+]CC[C@@H]43)c21 ZINC001164410565 718875250 /nfs/dbraw/zinc/87/52/50/718875250.db2.gz DCNNJKDOURDJGV-MOPGFXCFSA-N 1 3 438.959 3.337 20 0 IGADHO CN(Cc1ccc(N2CCn3c(-c4cccnc4)cnc3C23CC[NH2+]CC3)nc1)C1CC1 ZINC001164844778 720743924 /nfs/dbraw/zinc/74/39/24/720743924.db2.gz UBVJTLOFISSJJX-UHFFFAOYSA-N 1 3 429.572 3.033 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@H]3[C@H]2CC[N@@H+]3CCN(C)C)n1 ZINC001164935147 721879660 /nfs/dbraw/zinc/87/96/60/721879660.db2.gz WODIYBQGPHYYHD-RBUKOAKNSA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@H]3[C@H]2CC[N@H+]3CCN(C)C)n1 ZINC001164935147 721879661 /nfs/dbraw/zinc/87/96/61/721879661.db2.gz WODIYBQGPHYYHD-RBUKOAKNSA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@H]3[C@H]2CCN3CC[NH+](C)C)n1 ZINC001164935147 721879662 /nfs/dbraw/zinc/87/96/62/721879662.db2.gz WODIYBQGPHYYHD-RBUKOAKNSA-N 1 3 430.666 3.365 20 0 IGADHO c1cn(Cc2ccccc2)c2cc[nH+]c(N3CCN4C[C@H](Oc5cncnc5)C[C@@H]4C3)c12 ZINC001164739264 720717230 /nfs/dbraw/zinc/71/72/30/720717230.db2.gz MRCNMCPBPANZAS-NHCUHLMSSA-N 1 3 426.524 3.217 20 0 IGADHO COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164787968 721473445 /nfs/dbraw/zinc/47/34/45/721473445.db2.gz HDKSMNXBOKGOQD-DEOSSOPVSA-N 1 3 442.648 3.411 20 0 IGADHO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164787968 721473448 /nfs/dbraw/zinc/47/34/48/721473448.db2.gz HDKSMNXBOKGOQD-DEOSSOPVSA-N 1 3 442.648 3.411 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CCC[C@@H]4[NH2+]C[C@@H]43)c21 ZINC001164450472 718998704 /nfs/dbraw/zinc/99/87/04/718998704.db2.gz WRYHZQWATISJTJ-OALUTQOASA-N 1 3 438.959 3.337 20 0 IGADHO CN(Cc1ccc(N([C@@H]2CCC23CC[NH2+]CC3)S(=O)(=O)c2ccccc2)nc1)C1CC1 ZINC001164688801 719591982 /nfs/dbraw/zinc/59/19/82/719591982.db2.gz ZZBMLHKRMZTKCM-JOCHJYFZSA-N 1 3 440.613 3.403 20 0 IGADHO CN1CCN(c2cccc(N3CCC4(C[C@@H]([N@H+](C)Cc5ccccc5)CO4)CC3)n2)CC1 ZINC001164842035 720698898 /nfs/dbraw/zinc/69/88/98/720698898.db2.gz LFRMUJFHFLUBLB-HSZRJFAPSA-N 1 3 435.616 3.093 20 0 IGADHO CN1CCN(c2cccc(N3CCC4(C[C@@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)n2)CC1 ZINC001164842035 720698905 /nfs/dbraw/zinc/69/89/05/720698905.db2.gz LFRMUJFHFLUBLB-HSZRJFAPSA-N 1 3 435.616 3.093 20 0 IGADHO O=S(=O)(c1ccccc1)N(c1ccc(CN2CCCC2)cn1)[C@H]1CCC12CC[NH2+]CC2 ZINC001164688536 719592371 /nfs/dbraw/zinc/59/23/71/719592371.db2.gz XJNOWYHJDWSKAO-QFIPXVFZSA-N 1 3 440.613 3.405 20 0 IGADHO COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164786910 721452200 /nfs/dbraw/zinc/45/22/00/721452200.db2.gz OQGHFRPSBKGVED-QFIPXVFZSA-N 1 3 443.636 3.119 20 0 IGADHO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164786910 721452202 /nfs/dbraw/zinc/45/22/02/721452202.db2.gz OQGHFRPSBKGVED-QFIPXVFZSA-N 1 3 443.636 3.119 20 0 IGADHO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164711737 720136719 /nfs/dbraw/zinc/13/67/19/720136719.db2.gz JBWXISOBMJFTNW-LJQANCHMSA-N 1 3 442.007 3.283 20 0 IGADHO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164711737 720136726 /nfs/dbraw/zinc/13/67/26/720136726.db2.gz JBWXISOBMJFTNW-LJQANCHMSA-N 1 3 442.007 3.283 20 0 IGADHO Fc1cccc(O[C@H]2C[C@H]3CN(c4nc(Cl)cc(C5CC[NH2+]CC5)n4)CCN3C2)c1 ZINC001164900356 721524792 /nfs/dbraw/zinc/52/47/92/721524792.db2.gz QYDWTBMVOUJLTK-HKUYNNGSSA-N 1 3 431.943 3.078 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CC[C@@H]4[NH2+]CC[C@H]43)c21 ZINC001164410567 718875409 /nfs/dbraw/zinc/87/54/09/718875409.db2.gz DCNNJKDOURDJGV-RBUKOAKNSA-N 1 3 438.959 3.337 20 0 IGADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164848015 720806465 /nfs/dbraw/zinc/80/64/65/720806465.db2.gz BMSGRJARCMMUFF-WIYYLYMNSA-N 1 3 436.604 3.475 20 0 IGADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164848015 720806466 /nfs/dbraw/zinc/80/64/66/720806466.db2.gz BMSGRJARCMMUFF-WIYYLYMNSA-N 1 3 436.604 3.475 20 0 IGADHO CN(C)C(=O)C[NH+]1CCC2(CCCN2c2ccc3c(n2)CCN(Cc2ccccc2)C3)CC1 ZINC001165011935 721734608 /nfs/dbraw/zinc/73/46/08/721734608.db2.gz YEABFMHLEJSIQZ-UHFFFAOYSA-N 1 3 447.627 3.163 20 0 IGADHO c1nc2n(c1-c1cccnc1)CCN(c1ccc(CN3CCCC3)cn1)C21CC[NH2+]CC1 ZINC001164842424 720742771 /nfs/dbraw/zinc/74/27/71/720742771.db2.gz DRHSPRLIXWLDHN-UHFFFAOYSA-N 1 3 429.572 3.035 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CC[C@@H]4[NH2+]CC[C@@H]43)c21 ZINC001164410566 718875305 /nfs/dbraw/zinc/87/53/05/718875305.db2.gz DCNNJKDOURDJGV-OALUTQOASA-N 1 3 438.959 3.337 20 0 IGADHO COc1cccc(OC)c1CN1CCC(N(C)c2cccc(N3CCC([NH3+])CC3)n2)CC1 ZINC001165022734 721843089 /nfs/dbraw/zinc/84/30/89/721843089.db2.gz SYUIQVSCNOFGSB-UHFFFAOYSA-N 1 3 439.604 3.127 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@H]3[C@@H]2CC[N@@H+]3CCN(C)C)n1 ZINC001164935145 721879550 /nfs/dbraw/zinc/87/95/50/721879550.db2.gz WODIYBQGPHYYHD-OALUTQOASA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@H]3[C@@H]2CC[N@H+]3CCN(C)C)n1 ZINC001164935145 721879552 /nfs/dbraw/zinc/87/95/52/721879552.db2.gz WODIYBQGPHYYHD-OALUTQOASA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@H]3[C@@H]2CCN3CC[NH+](C)C)n1 ZINC001164935145 721879553 /nfs/dbraw/zinc/87/95/53/721879553.db2.gz WODIYBQGPHYYHD-OALUTQOASA-N 1 3 430.666 3.365 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CCC[C@H]4[NH2+]C[C@H]43)c21 ZINC001164450474 718998820 /nfs/dbraw/zinc/99/88/20/718998820.db2.gz WRYHZQWATISJTJ-RTBURBONSA-N 1 3 438.959 3.337 20 0 IGADHO CCC[N@@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164848013 720806289 /nfs/dbraw/zinc/80/62/89/720806289.db2.gz BMSGRJARCMMUFF-RXVVDRJESA-N 1 3 436.604 3.475 20 0 IGADHO CCC[N@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164848013 720806291 /nfs/dbraw/zinc/80/62/91/720806291.db2.gz BMSGRJARCMMUFF-RXVVDRJESA-N 1 3 436.604 3.475 20 0 IGADHO COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164789317 721464733 /nfs/dbraw/zinc/46/47/33/721464733.db2.gz WWPTYPBSRPMGAD-IBGZPJMESA-N 1 3 449.039 3.115 20 0 IGADHO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164789317 721464736 /nfs/dbraw/zinc/46/47/36/721464736.db2.gz WWPTYPBSRPMGAD-IBGZPJMESA-N 1 3 449.039 3.115 20 0 IGADHO CN(C)Cc1ccnc(N2CCC3(C[C@@H](CC(=O)NCC[NH+](C)C)c4ccccc43)CC2)c1 ZINC001164680385 719680696 /nfs/dbraw/zinc/68/06/96/719680696.db2.gz DKUOPYCZEXHZCW-JOCHJYFZSA-N 1 3 449.643 3.237 20 0 IGADHO c1cn(Cc2ccccc2)c2cc[nH+]c(N3CCN4C[C@H](Oc5cncnc5)C[C@H]4C3)c12 ZINC001164739262 720715144 /nfs/dbraw/zinc/71/51/44/720715144.db2.gz MRCNMCPBPANZAS-LEWJYISDSA-N 1 3 426.524 3.217 20 0 IGADHO CCC[N@@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164848011 720806312 /nfs/dbraw/zinc/80/63/12/720806312.db2.gz BMSGRJARCMMUFF-NQIIRXRSSA-N 1 3 436.604 3.475 20 0 IGADHO CCC[N@H+]1CCCC[C@H]1c1ccc(-n2nc(C(=O)N3CCC[C@H]3C)c3c2CCNC3)nc1 ZINC001164848011 720806313 /nfs/dbraw/zinc/80/63/13/720806313.db2.gz BMSGRJARCMMUFF-NQIIRXRSSA-N 1 3 436.604 3.475 20 0 IGADHO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164710323 720098155 /nfs/dbraw/zinc/09/81/55/720098155.db2.gz IQMUEZJYMIIOCZ-QFIPXVFZSA-N 1 3 436.604 3.288 20 0 IGADHO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164710323 720098160 /nfs/dbraw/zinc/09/81/60/720098160.db2.gz IQMUEZJYMIIOCZ-QFIPXVFZSA-N 1 3 436.604 3.288 20 0 IGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892381 721446423 /nfs/dbraw/zinc/44/64/23/721446423.db2.gz IKQGDOOJCGWGIE-BFLUCZKCSA-N 1 3 441.664 3.394 20 0 IGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892381 721446424 /nfs/dbraw/zinc/44/64/24/721446424.db2.gz IKQGDOOJCGWGIE-BFLUCZKCSA-N 1 3 441.664 3.394 20 0 IGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892384 721446690 /nfs/dbraw/zinc/44/66/90/721446690.db2.gz IKQGDOOJCGWGIE-GSLIJJQTSA-N 1 3 441.664 3.394 20 0 IGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@]3(C2)CCC[C@@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892384 721446692 /nfs/dbraw/zinc/44/66/92/721446692.db2.gz IKQGDOOJCGWGIE-GSLIJJQTSA-N 1 3 441.664 3.394 20 0 IGADHO CN(Cc1ccc(N([C@H]2CCC23CC[NH2+]CC3)S(=O)(=O)c2ccccc2)nc1)C1CC1 ZINC001164688802 719592251 /nfs/dbraw/zinc/59/22/51/719592251.db2.gz ZZBMLHKRMZTKCM-QFIPXVFZSA-N 1 3 440.613 3.403 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CCC[C@@H]4[NH2+]C[C@H]43)c21 ZINC001164450473 718998755 /nfs/dbraw/zinc/99/87/55/718998755.db2.gz WRYHZQWATISJTJ-RBUKOAKNSA-N 1 3 438.959 3.337 20 0 IGADHO COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164786903 721452247 /nfs/dbraw/zinc/45/22/47/721452247.db2.gz OQGHFRPSBKGVED-JOCHJYFZSA-N 1 3 443.636 3.119 20 0 IGADHO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164786903 721452248 /nfs/dbraw/zinc/45/22/48/721452248.db2.gz OQGHFRPSBKGVED-JOCHJYFZSA-N 1 3 443.636 3.119 20 0 IGADHO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164711736 720137296 /nfs/dbraw/zinc/13/72/96/720137296.db2.gz JBWXISOBMJFTNW-IBGZPJMESA-N 1 3 442.007 3.283 20 0 IGADHO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(Cl)nc3c1CCNC3)CC2 ZINC001164711736 720137308 /nfs/dbraw/zinc/13/73/08/720137308.db2.gz JBWXISOBMJFTNW-IBGZPJMESA-N 1 3 442.007 3.283 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@@H]3[C@H]2CC[N@@H+]3CCN(C)C)n1 ZINC001164935149 721879770 /nfs/dbraw/zinc/87/97/70/721879770.db2.gz WODIYBQGPHYYHD-RTBURBONSA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@@H]3[C@H]2CC[N@H+]3CCN(C)C)n1 ZINC001164935149 721879772 /nfs/dbraw/zinc/87/97/72/721879772.db2.gz WODIYBQGPHYYHD-RTBURBONSA-N 1 3 430.666 3.365 20 0 IGADHO CCN(CC)Cc1nc2sc(C)c(C)c2c(N2CC[C@@H]3[C@H]2CCN3CC[NH+](C)C)n1 ZINC001164935149 721879773 /nfs/dbraw/zinc/87/97/73/721879773.db2.gz WODIYBQGPHYYHD-RTBURBONSA-N 1 3 430.666 3.365 20 0 IGADHO CC(C)N(C)Cc1nn(-c2ccc3c(n2)CCN(Cc2ccccc2)C3)c2c1CC[NH2+]C2 ZINC001164682359 719615342 /nfs/dbraw/zinc/61/53/42/719615342.db2.gz CQKDOUDOZQOJBD-UHFFFAOYSA-N 1 3 430.600 3.312 20 0 IGADHO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164710321 720098069 /nfs/dbraw/zinc/09/80/69/720098069.db2.gz IQMUEZJYMIIOCZ-JOCHJYFZSA-N 1 3 436.604 3.288 20 0 IGADHO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(N3CCCC3)nc(C)n1)CC2 ZINC001164710321 720098075 /nfs/dbraw/zinc/09/80/75/720098075.db2.gz IQMUEZJYMIIOCZ-JOCHJYFZSA-N 1 3 436.604 3.288 20 0 IGADHO CN1CCN(c2cccc(N3CCC4(C[C@H]([N@H+](C)Cc5ccccc5)CO4)CC3)n2)CC1 ZINC001164842038 720699152 /nfs/dbraw/zinc/69/91/52/720699152.db2.gz LFRMUJFHFLUBLB-QHCPKHFHSA-N 1 3 435.616 3.093 20 0 IGADHO CN1CCN(c2cccc(N3CCC4(C[C@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)n2)CC1 ZINC001164842038 720699176 /nfs/dbraw/zinc/69/91/76/720699176.db2.gz LFRMUJFHFLUBLB-QHCPKHFHSA-N 1 3 435.616 3.093 20 0 IGADHO c1cn(Cc2ccccc2)c2cc[nH+]c(N3CCN4C[C@@H](Oc5cncnc5)C[C@@H]4C3)c12 ZINC001164739266 720716361 /nfs/dbraw/zinc/71/63/61/720716361.db2.gz MRCNMCPBPANZAS-RTWAWAEBSA-N 1 3 426.524 3.217 20 0 IGADHO CN(Cc1ccco1)Cc1cncc2c1CCN(c1cccc(N3CCC([NH3+])CC3)n1)C2 ZINC001164911866 721758773 /nfs/dbraw/zinc/75/87/73/721758773.db2.gz ZWZXWIKJQZUPBM-UHFFFAOYSA-N 1 3 432.572 3.192 20 0 IGADHO [NH3+][C@]12C[C@H]1CCN(c1c3c(cnc1Cl)C1(CCN(Cc4ccccc4)CC1)OC3=O)C2 ZINC001164418870 718896018 /nfs/dbraw/zinc/89/60/18/718896018.db2.gz FUFRRIVGKKAGEK-HXOBKFHXSA-N 1 3 438.959 3.324 20 0 IGADHO CN(C)Cc1ccnc(N(Cc2cccnc2)c2ccc3nc(C4CC[NH2+]CC4)nn3c2)c1 ZINC001164634537 719138866 /nfs/dbraw/zinc/13/88/66/719138866.db2.gz VNEJXHFRDKKQEX-UHFFFAOYSA-N 1 3 442.571 3.386 20 0 IGADHO CN(C)c1cccc(N2CCC3(C[C@@H](CC(=O)NCC[NH+](C)C)c4ccccc43)CC2)n1 ZINC001164681439 719658493 /nfs/dbraw/zinc/65/84/93/719658493.db2.gz OWEJKTWEYOKKSY-HXUWFJFHSA-N 1 3 435.616 3.241 20 0 IGADHO COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164786399 721468622 /nfs/dbraw/zinc/46/86/22/721468622.db2.gz BDAQAWZVPQPBNA-DEOSSOPVSA-N 1 3 442.648 3.410 20 0 IGADHO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164786399 721468626 /nfs/dbraw/zinc/46/86/26/721468626.db2.gz BDAQAWZVPQPBNA-DEOSSOPVSA-N 1 3 442.648 3.410 20 0 IGADHO [NH3+]C1CCN(c2cccc(N3CCC4(CC3)COCCN4Cc3ccc(F)cc3)n2)CC1 ZINC001164670279 719520263 /nfs/dbraw/zinc/52/02/63/719520263.db2.gz CQFDUZBHYOEGGG-UHFFFAOYSA-N 1 3 439.579 3.020 20 0 IGADHO CN(C)Cc1ccnc(N2CCC3(C[C@H](CC(=O)NCC[NH+](C)C)c4ccccc43)CC2)c1 ZINC001164680386 719680984 /nfs/dbraw/zinc/68/09/84/719680984.db2.gz DKUOPYCZEXHZCW-QFIPXVFZSA-N 1 3 449.643 3.237 20 0 IGADHO c1cn(Cc2ccccc2)c2cc[nH+]c(N3CCN4C[C@@H](Oc5cncnc5)C[C@H]4C3)c12 ZINC001164739268 720716062 /nfs/dbraw/zinc/71/60/62/720716062.db2.gz MRCNMCPBPANZAS-SFTDATJTSA-N 1 3 426.524 3.217 20 0 IGADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164848008 720806325 /nfs/dbraw/zinc/80/63/25/720806325.db2.gz BMSGRJARCMMUFF-GHTZIAJQSA-N 1 3 436.604 3.475 20 0 IGADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(-n2nc(C(=O)N3CCC[C@@H]3C)c3c2CCNC3)nc1 ZINC001164848008 720806326 /nfs/dbraw/zinc/80/63/26/720806326.db2.gz BMSGRJARCMMUFF-GHTZIAJQSA-N 1 3 436.604 3.475 20 0 IGADHO COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164786404 721468686 /nfs/dbraw/zinc/46/86/86/721468686.db2.gz BDAQAWZVPQPBNA-XMMPIXPASA-N 1 3 442.648 3.410 20 0 IGADHO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164786404 721468687 /nfs/dbraw/zinc/46/86/87/721468687.db2.gz BDAQAWZVPQPBNA-XMMPIXPASA-N 1 3 442.648 3.410 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CC[C@H]4[NH2+]CC[C@H]43)c21 ZINC001164410568 718875224 /nfs/dbraw/zinc/87/52/24/718875224.db2.gz DCNNJKDOURDJGV-RTBURBONSA-N 1 3 438.959 3.337 20 0 IGADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892383 721446511 /nfs/dbraw/zinc/44/65/11/721446511.db2.gz IKQGDOOJCGWGIE-DGWZTRNLSA-N 1 3 441.664 3.394 20 0 IGADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@]3(C2)CCC[C@H](CN2CCN(C)CC2)O3)nc1 ZINC001164892383 721446515 /nfs/dbraw/zinc/44/65/15/721446515.db2.gz IKQGDOOJCGWGIE-DGWZTRNLSA-N 1 3 441.664 3.394 20 0 IGADHO Fc1cccc(O[C@@H]2C[C@H]3CN(c4nc(Cl)cc(C5CC[NH2+]CC5)n4)CCN3C2)c1 ZINC001164900423 721524560 /nfs/dbraw/zinc/52/45/60/721524560.db2.gz QYDWTBMVOUJLTK-PKOBYXMFSA-N 1 3 431.943 3.078 20 0 IGADHO O=C1OC2(CCN(Cc3ccccc3)CC2)c2cnc(Cl)c(N3CCC[C@H]4[NH2+]C[C@@H]43)c21 ZINC001164450471 718998518 /nfs/dbraw/zinc/99/85/18/718998518.db2.gz WRYHZQWATISJTJ-MOPGFXCFSA-N 1 3 438.959 3.337 20 0 IGADHO COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164787969 721472335 /nfs/dbraw/zinc/47/23/35/721472335.db2.gz HDKSMNXBOKGOQD-XMMPIXPASA-N 1 3 442.648 3.411 20 0 IGADHO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164787969 721472398 /nfs/dbraw/zinc/47/23/98/721472398.db2.gz HDKSMNXBOKGOQD-XMMPIXPASA-N 1 3 442.648 3.411 20 0 IGADHO O=S(=O)(c1ccccc1)N(c1ccc(CN2CCCC2)cn1)[C@@H]1CCC12CC[NH2+]CC2 ZINC001164688534 719592443 /nfs/dbraw/zinc/59/24/43/719592443.db2.gz XJNOWYHJDWSKAO-JOCHJYFZSA-N 1 3 440.613 3.405 20 0 IGADHO Fc1cccc(O[C@H]2C[C@@H]3CN(c4nc(Cl)cc(C5CC[NH2+]CC5)n4)CCN3C2)c1 ZINC001164900422 721524245 /nfs/dbraw/zinc/52/42/45/721524245.db2.gz QYDWTBMVOUJLTK-MJGOQNOKSA-N 1 3 431.943 3.078 20 0 IGADHO [NH3+][C@@]12C[C@@H]1CCN(c1c3c(cnc1Cl)C1(CCN(Cc4ccccc4)CC1)OC3=O)C2 ZINC001164418869 718896043 /nfs/dbraw/zinc/89/60/43/718896043.db2.gz FUFRRIVGKKAGEK-GAJHUEQPSA-N 1 3 438.959 3.324 20 0 IGADHO Fc1cccc(O[C@@H]2C[C@@H]3CN(c4nc(Cl)cc(C5CC[NH2+]CC5)n4)CCN3C2)c1 ZINC001164900357 721524483 /nfs/dbraw/zinc/52/44/83/721524483.db2.gz QYDWTBMVOUJLTK-IEBWSBKVSA-N 1 3 431.943 3.078 20 0 IGADHO CN(C)c1cccc(N2CCC3(C[C@H](CC(=O)NCC[NH+](C)C)c4ccccc43)CC2)n1 ZINC001164681438 719658321 /nfs/dbraw/zinc/65/83/21/719658321.db2.gz OWEJKTWEYOKKSY-FQEVSTJZSA-N 1 3 435.616 3.241 20 0 IGADHO