smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)cc2)nn1C ZINC000008635377 291342268 /nfs/dbraw/zinc/34/22/68/291342268.db2.gz JXOXGXQIRCBKEI-NSHGMRRFSA-N 0 1 432.590 2.603 40 0 biogenic,in-vitro IFABMN COc1ccc2nc(CO[C@H]3CN(Cc4ccc(S(C)(=O)=O)cc4)C[C@H]3F)[nH]c2c1 ZINC000096112273 291347121 /nfs/dbraw/zinc/34/71/21/291347121.db2.gz BLIJOTCTRVRJAF-XLIONFOSSA-N 0 1 433.505 2.714 40 0 biogenic,in-vitro IFABMN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674568 521280929 /nfs/dbraw/zinc/28/09/29/521280929.db2.gz XJAYZGRVDFWZJU-RTWAWAEBSA-N 0 1 438.503 2.663 40 0 IFABMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccccc21 ZINC000035363924 522107048 /nfs/dbraw/zinc/10/70/48/522107048.db2.gz KORZJRHCDXYWAD-HRDDZIPVSA-N 0 1 442.519 2.930 40 0 IFABMN COc1cc([C@@H]2c3cc4c(cc3NC3=COC(=O)C32)OCO4)c(OC)c(OC)c1OC ZINC000035326603 522957345 /nfs/dbraw/zinc/95/73/45/522957345.db2.gz BGKQQJIPNGIZAA-KRWDZBQOSA-N 0 1 427.409 2.818 40 0 IFABMN O=C(CN1CCC(c2ccncc2)CC1)N1CCC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1 ZINC000012235937 526730809 /nfs/dbraw/zinc/73/08/09/526730809.db2.gz HFUBNHDWMHLORK-JOCHJYFZSA-N 0 1 449.599 2.950 40 0 IFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)n1 ZINC000001726788 555710979 /nfs/dbraw/zinc/71/09/79/555710979.db2.gz JATYGGDULCVEBM-UHFFFAOYSA-N 0 1 437.481 2.560 40 0 IFABMN CCOc1ccccc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 ZINC000408610095 555980469 /nfs/dbraw/zinc/98/04/69/555980469.db2.gz UWMGQAOKVPQOLL-MRXNPFEDSA-N 0 1 434.514 2.512 40 0 IFABMN CCOc1ccccc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408610093 555980519 /nfs/dbraw/zinc/98/05/19/555980519.db2.gz UWMGQAOKVPQOLL-INIZCTEOSA-N 0 1 434.514 2.512 40 0 IFABMN COC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(NC(C)=O)cc3)n[nH]2)c1 ZINC000408636768 556019617 /nfs/dbraw/zinc/01/96/17/556019617.db2.gz BXBSWHQKVBOGFG-UHFFFAOYSA-N 0 1 425.470 2.948 40 0 IFABMN CC[C@@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(OC)c1OC)C(=O)OC ZINC000036597205 556307949 /nfs/dbraw/zinc/30/79/49/556307949.db2.gz IMHMHQBFJNVXRB-XVSDVWIESA-N 0 1 430.505 2.672 40 0 IFABMN CC[C@@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)ccc1OC)C(=O)OC ZINC000036594907 556307969 /nfs/dbraw/zinc/30/79/69/556307969.db2.gz YQDYWYLIQHDLLL-YHBQJITHSA-N 0 1 430.505 2.672 40 0 IFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)n1 ZINC000013948330 556343766 /nfs/dbraw/zinc/34/37/66/556343766.db2.gz OZZZARFZXUVYCD-UHFFFAOYSA-N 0 1 432.527 2.836 40 0 IFABMN COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 ZINC000040946207 556652431 /nfs/dbraw/zinc/65/24/31/556652431.db2.gz IPSAKZPRSODLDB-CQSZACIVSA-N 0 1 428.470 2.692 40 0 IFABMN O=c1[n-]c([C@H]2CCCN2S(=O)(=O)N2CCCC2)nc2c1C[N@H+](CC1CCCCC1)CC2 ZINC000019014816 556692250 /nfs/dbraw/zinc/69/22/50/556692250.db2.gz KOAIUAZTHYOVGR-HXUWFJFHSA-N 0 1 449.621 2.598 40 0 IFABMN O=c1[n-]c([C@H]2CCCN2S(=O)(=O)N2CCCC2)nc2c1C[N@@H+](CC1CCCCC1)CC2 ZINC000019014816 556692253 /nfs/dbraw/zinc/69/22/53/556692253.db2.gz KOAIUAZTHYOVGR-HXUWFJFHSA-N 0 1 449.621 2.598 40 0 IFABMN CC(C)(C)c1ncc(C(=O)N2CCC[C@@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)cn1 ZINC000019084773 556698820 /nfs/dbraw/zinc/69/88/20/556698820.db2.gz LSBHINVUYROXJK-CQSZACIVSA-N 0 1 427.530 2.648 40 0 IFABMN Cc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)c(C)c1 ZINC000019132589 556704641 /nfs/dbraw/zinc/70/46/41/556704641.db2.gz KWLZQVAOXMDNQT-NTKDMRAZSA-N 0 1 443.613 2.870 40 0 IFABMN Cc1ccc(C)c(N2CCN(C[C@H](O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)c1 ZINC000019133740 556705108 /nfs/dbraw/zinc/70/51/08/556705108.db2.gz XHOPQJINLZWVMW-DVECYGJZSA-N 0 1 443.613 2.870 40 0 IFABMN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CN(S(=O)(=O)Cc1cccc(F)c1)CC2 ZINC000257229029 556708899 /nfs/dbraw/zinc/70/88/99/556708899.db2.gz FWJQEIGREFVVRC-DNVJHFABSA-N 0 1 445.560 2.539 40 0 IFABMN Cc1ccc(OCCN(C)C(=O)CN2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)cc1 ZINC000019211043 556709128 /nfs/dbraw/zinc/70/91/28/556709128.db2.gz IAWBYMJUJXOBKI-HXUWFJFHSA-N 0 1 438.572 2.605 40 0 IFABMN COc1ccc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)cc1 ZINC000257304926 556717826 /nfs/dbraw/zinc/71/78/26/556717826.db2.gz SNRIJNVFNNRELA-DGWZTRNLSA-N 0 1 438.568 2.999 40 0 IFABMN Cc1cccc(N2CCN(C[C@H](O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)c1 ZINC000019235113 556719423 /nfs/dbraw/zinc/71/94/23/556719423.db2.gz WCNVWZNWERLDCM-JPYJTQIMSA-N 0 1 429.586 2.561 40 0 IFABMN Cc1cccc(N2CCN(C[C@@H](O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)c1 ZINC000019235115 556719453 /nfs/dbraw/zinc/71/94/53/556719453.db2.gz WCNVWZNWERLDCM-WZONZLPQSA-N 0 1 429.586 2.561 40 0 IFABMN Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)[C@@H]3CCCO3)[n-]c(=O)c2C1 ZINC000019238672 556723809 /nfs/dbraw/zinc/72/38/09/556723809.db2.gz CCHYIZACWYYFQG-MSOLQXFVSA-N 0 1 428.558 2.541 40 0 IFABMN Cc1ccsc1C[N@H+]1CCc2nc([C@H]3CCCN3C(=O)[C@@H]3CCCO3)[n-]c(=O)c2C1 ZINC000019238672 556723810 /nfs/dbraw/zinc/72/38/10/556723810.db2.gz CCHYIZACWYYFQG-MSOLQXFVSA-N 0 1 428.558 2.541 40 0 IFABMN Cn1nc(-c2ccccc2F)cc1CN1CCC(NC(=O)CN2CCCCCC2=O)CC1 ZINC000019288937 556729064 /nfs/dbraw/zinc/72/90/64/556729064.db2.gz UHQQSQIBMWUWQN-UHFFFAOYSA-N 0 1 441.551 2.709 40 0 IFABMN Cn1nccc1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019289140 556729200 /nfs/dbraw/zinc/72/92/00/556729200.db2.gz FSDNWFYHXUHWHJ-HXUWFJFHSA-N 0 1 438.576 2.809 40 0 IFABMN Cn1nccc1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](CC1CCCCC1)CC2 ZINC000019289140 556729202 /nfs/dbraw/zinc/72/92/02/556729202.db2.gz FSDNWFYHXUHWHJ-HXUWFJFHSA-N 0 1 438.576 2.809 40 0 IFABMN Cn1ccnc1C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019291153 556731192 /nfs/dbraw/zinc/73/11/92/556731192.db2.gz DUJKVMGBGUMIAH-FQEVSTJZSA-N 0 1 438.576 2.809 40 0 IFABMN Cn1ccnc1C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](CC1CCCCC1)CC2 ZINC000019291153 556731195 /nfs/dbraw/zinc/73/11/95/556731195.db2.gz DUJKVMGBGUMIAH-FQEVSTJZSA-N 0 1 438.576 2.809 40 0 IFABMN O=C(C1CCC1)N1CCc2c(=O)[nH]c([C@H]3CCN(Cc4ccc(F)c(F)c4)C3)nc2C1 ZINC000019292849 556732448 /nfs/dbraw/zinc/73/24/48/556732448.db2.gz NQDRQZVBCCGGFX-INIZCTEOSA-N 0 1 428.483 2.722 40 0 IFABMN O=C(c1cc(C(F)(F)F)[nH]n1)N1CCNC(=O)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1 ZINC000019340728 556739667 /nfs/dbraw/zinc/73/96/67/556739667.db2.gz VPKOJGUKPQSQJR-KRWDZBQOSA-N 0 1 443.429 2.921 40 0 IFABMN O=C(CN1CCC(c2ccncc2)CC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1 ZINC000019405050 556754898 /nfs/dbraw/zinc/75/48/98/556754898.db2.gz QFDMNNQWLMEZNQ-UHFFFAOYSA-N 0 1 449.599 2.950 40 0 IFABMN O=C(CCn1cccn1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019406121 556755092 /nfs/dbraw/zinc/75/50/92/556755092.db2.gz IAMIQPDDJDJCAE-NRFANRHFSA-N 0 1 438.576 2.801 40 0 IFABMN O=C(CCn1cccn1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@H+](C1CCCCC1)CC2 ZINC000019406121 556755095 /nfs/dbraw/zinc/75/50/95/556755095.db2.gz IAMIQPDDJDJCAE-NRFANRHFSA-N 0 1 438.576 2.801 40 0 IFABMN NC(=O)C1(N2CCCCC2)CCN(c2ncc(-c3ccncc3)c([C@@H]3CCCO3)n2)CC1 ZINC000019405693 556755132 /nfs/dbraw/zinc/75/51/32/556755132.db2.gz VWOHTFCQVFQPFG-FQEVSTJZSA-N 0 1 436.560 2.700 40 0 IFABMN CC1=NN(CCC(=O)N2CCC(c3[nH]ncc3C(=O)N3CCc4ccccc4C3)CC2)CC1 ZINC000019461977 556767854 /nfs/dbraw/zinc/76/78/54/556767854.db2.gz HHFQWFGSEIDJHU-UHFFFAOYSA-N 0 1 448.571 2.786 40 0 IFABMN C[C@@H]1CN(C(=O)c2cn[nH]c2C2CCN(C(=O)Cc3ccccc3F)CC2)C[C@@H](C)O1 ZINC000019497304 556769973 /nfs/dbraw/zinc/76/99/73/556769973.db2.gz VOCFCCZLUSCGIH-HZPDHXFCSA-N 0 1 428.508 2.747 40 0 IFABMN C[C@H]1Cc2cc([C@H](O)CN3CCC(O)(c4ccccc4F)CC3)ccc2N1S(C)(=O)=O ZINC000019497854 556770395 /nfs/dbraw/zinc/77/03/95/556770395.db2.gz FJAINDJNBOOAJE-KSFYIVLOSA-N 0 1 448.560 2.553 40 0 IFABMN CCC(CC)[N@H+]1CCc2nc3cc(C4CCN(C(=O)[C@H]5CCCO5)CC4)[n-]n3c(=O)c2C1 ZINC000019500290 556772340 /nfs/dbraw/zinc/77/23/40/556772340.db2.gz NANLFMZODHDAPE-OAQYLSRUSA-N 0 1 441.576 2.867 40 0 IFABMN COc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@H](O)c3ccc4c(c3)OCCO4)CC1)O2 ZINC000019562225 556803833 /nfs/dbraw/zinc/80/38/33/556803833.db2.gz OQYZYEIZSYRAIV-UXHICEINSA-N 0 1 427.497 2.851 40 0 IFABMN COc1cccc(CN2C[C@@H](c3ccc(F)c(F)c3)[C@]3(C2)COCCC(=O)N3)c1OC ZINC000019568103 556808145 /nfs/dbraw/zinc/80/81/45/556808145.db2.gz ONUVLICOOBHFFK-SBUREZEXSA-N 0 1 432.467 2.857 40 0 IFABMN CS(=O)(=O)N1CCCc2cc([C@H](O)CN3CCC(O)(c4ccccc4F)CC3)ccc21 ZINC000019572446 556812796 /nfs/dbraw/zinc/81/27/96/556812796.db2.gz FBNTWECIDKXXPR-JOCHJYFZSA-N 0 1 448.560 2.555 40 0 IFABMN CN(C)Cc1cc(-c2ccccc2F)nn1CCNC(=O)CN1Cc2ccccc2C1=O ZINC000019583453 556820743 /nfs/dbraw/zinc/82/07/43/556820743.db2.gz KMRZZDYZFITHKZ-UHFFFAOYSA-N 0 1 435.503 2.523 40 0 IFABMN COc1ccccc1NC(=O)c1cc2c(nc1N)CCN(C(=O)CN1CCCC[C@@H]1C)C2 ZINC000019701078 556860935 /nfs/dbraw/zinc/86/09/35/556860935.db2.gz BHWIDXPIKYQXEF-INIZCTEOSA-N 0 1 437.544 2.684 40 0 IFABMN CN(C)c1cc(CN(C)C(=O)CN(C)Cc2ccc(F)cc2)nc([C@@H]2CCCCN2)n1 ZINC000019709847 556871411 /nfs/dbraw/zinc/87/14/11/556871411.db2.gz HBLSRUOAEIELFE-FQEVSTJZSA-N 0 1 428.556 2.587 40 0 IFABMN Cc1nc([C@H]2CCCN(C(=O)CN(C)C)C2)nc2c1CCC(=O)N2CCCc1ccccc1 ZINC000019741609 556884109 /nfs/dbraw/zinc/88/41/09/556884109.db2.gz BUEIYESCAOLEKW-NRFANRHFSA-N 0 1 449.599 2.965 40 0 IFABMN Cc1nc([C@H]2CCCN(C(=O)CN(C)C)C2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000019741601 556884275 /nfs/dbraw/zinc/88/42/75/556884275.db2.gz RLIWANFKWLSQMC-SFHVURJKSA-N 0 1 439.535 2.671 40 0 IFABMN CC(=O)NCC(=O)N1CCC[C@@H](c2cc(C(F)(F)F)c3c(n[nH]c3NC(C)C)n2)C1 ZINC000019742148 556885894 /nfs/dbraw/zinc/88/58/94/556885894.db2.gz QRQMUQDCLQYFJR-GFCCVEGCSA-N 0 1 426.443 2.639 40 0 IFABMN Cn1c(=O)c2ccc([C@H]3CCCN(Cc4cccnc4)C3)nc2n(Cc2ccccc2)c1=O ZINC000019743052 556887051 /nfs/dbraw/zinc/88/70/51/556887051.db2.gz BBOWHXLATPRQSY-NRFANRHFSA-N 0 1 441.535 2.918 40 0 IFABMN COc1ccc(NC(=O)c2cnc([C@H]3CCCN(C(=O)CN4CCCC4)C3)nc2C)cc1 ZINC000019765439 556909962 /nfs/dbraw/zinc/90/99/62/556909962.db2.gz IAQIJZRHDBHPJD-SFHVURJKSA-N 0 1 437.544 2.848 40 0 IFABMN CC(C)c1ccc(OCCc2cc([C@H]3CCN(S(=O)(=O)N4CCOCC4)C3)n[nH]2)cc1 ZINC000072371314 556938314 /nfs/dbraw/zinc/93/83/14/556938314.db2.gz JAQWLGWDNQRBEK-IBGZPJMESA-N 0 1 448.589 2.521 40 0 IFABMN CCn1cc(S(=O)(=O)N2CC[C@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)c(C)n1 ZINC000072371689 556940012 /nfs/dbraw/zinc/94/00/12/556940012.db2.gz HBJPHZANSYRIAW-INIZCTEOSA-N 0 1 447.536 2.873 40 0 IFABMN COc1ccc(OCCc2cc([C@H]3CCN(C(=O)c4cn5cccnc5n4)C3)n[nH]2)cc1 ZINC000072371694 556940183 /nfs/dbraw/zinc/94/01/83/556940183.db2.gz WNOMFMXHJXYDCC-INIZCTEOSA-N 0 1 432.484 2.712 40 0 IFABMN CNc1ncc(C(=O)N2CC[C@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)cn1 ZINC000072371707 556940309 /nfs/dbraw/zinc/94/03/09/556940309.db2.gz HUYAQFLLMNOHPI-ZDUSSCGKSA-N 0 1 428.443 2.771 40 0 IFABMN COc1cc(CCC(=O)N2CCc3[nH]nc(-c4cccc5c4CN(C)C5)c3CC2)ccn1 ZINC000585110324 557043302 /nfs/dbraw/zinc/04/33/02/557043302.db2.gz GBQCDXXWIDFXGG-UHFFFAOYSA-N 0 1 431.540 2.986 40 0 IFABMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000216352653 557144025 /nfs/dbraw/zinc/14/40/25/557144025.db2.gz BOLUCNGFXZOVSL-UHFFFAOYSA-N 0 1 448.497 2.726 40 0 IFABMN COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccoc4)CC3)O2)cc1 ZINC000096036686 557163861 /nfs/dbraw/zinc/16/38/61/557163861.db2.gz DEGXSQAABRRDTH-OAQYLSRUSA-N 0 1 436.512 2.691 40 0 IFABMN CN1CCCN(C(=O)c2cc3c(c4ccccc4n3CC3CC3)n2S(C)(=O)=O)CC1 ZINC000096146473 557176632 /nfs/dbraw/zinc/17/66/32/557176632.db2.gz UDCHZTFLMBCNHX-UHFFFAOYSA-N 0 1 428.558 2.591 40 0 IFABMN CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCc3ccccn3)cn21 ZINC000096156802 557182200 /nfs/dbraw/zinc/18/22/00/557182200.db2.gz GDIAAHQXUPXPMJ-OAQYLSRUSA-N 0 1 433.560 2.531 40 0 IFABMN CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn21 ZINC000096156814 557182280 /nfs/dbraw/zinc/18/22/80/557182280.db2.gz NSQAMNODLXLZFP-JOCHJYFZSA-N 0 1 447.587 2.574 40 0 IFABMN COCCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2Cl)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000585263226 557204093 /nfs/dbraw/zinc/20/40/93/557204093.db2.gz PVQXSFAXRUHUCE-ZXMXYHOLSA-N 0 1 444.959 2.800 40 0 IFABMN CCCC[N@@H+](C)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000002496491 557243183 /nfs/dbraw/zinc/24/31/83/557243183.db2.gz WNVZBVPMGIRRAQ-UHFFFAOYSA-N 0 1 446.411 2.758 40 0 IFABMN COCC(=O)N[C@H](c1ccccn1)C1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000057773990 557263625 /nfs/dbraw/zinc/26/36/25/557263625.db2.gz RUHUAFHZJAZHGV-QHCPKHFHSA-N 0 1 443.544 2.823 40 0 IFABMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000409017988 557282471 /nfs/dbraw/zinc/28/24/71/557282471.db2.gz OOMPHLZIIPIENH-XDHOZWIPSA-N 0 1 431.452 2.726 40 0 IFABMN CC[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1F)S(C)(=O)=O ZINC000113968578 557384480 /nfs/dbraw/zinc/38/44/80/557384480.db2.gz 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442.585 2.931 40 0 IFABMN O=C(CCn1cccn1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019406124 556755113 /nfs/dbraw/zinc/75/51/13/556755113.db2.gz IAMIQPDDJDJCAE-OAQYLSRUSA-N 0 1 438.576 2.801 40 0 IFABMN O=C(CCn1cccn1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@H+](C1CCCCC1)CC2 ZINC000019406124 556755115 /nfs/dbraw/zinc/75/51/15/556755115.db2.gz IAMIQPDDJDJCAE-OAQYLSRUSA-N 0 1 438.576 2.801 40 0 IFABMN COc1cccc(CN2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCCC4)n3)C2)c1F ZINC000019450081 556760986 /nfs/dbraw/zinc/76/09/86/556760986.db2.gz SJQMESUINKCKIQ-OALUTQOASA-N 0 1 441.551 2.965 40 0 IFABMN COc1ncc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C2CCCC2)C3)cn1 ZINC000019572012 556812358 /nfs/dbraw/zinc/81/23/58/556812358.db2.gz XPVSHRIUICNPHC-LJQANCHMSA-N 0 1 438.532 2.649 40 0 IFABMN Cc1ccc(NC(=O)C[S@@](=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)c1 ZINC000004388382 556821970 /nfs/dbraw/zinc/82/19/70/556821970.db2.gz DSOHSACOIMDKRI-WJOKGBTCSA-N 0 1 441.597 2.771 40 0 IFABMN CCOC(=O)C1C(CSc2nnc3nc(C)cc(C)n32)=NC(=O)N[C@H]1c1ccccc1 ZINC000008828128 556849451 /nfs/dbraw/zinc/84/94/51/556849451.db2.gz NOROMINJLOHAPJ-KRWDZBQOSA-N 0 1 438.513 2.705 40 0 IFABMN COCCn1c(=O)n(C)c(=O)c2ccc([C@H]3CCCN(Cc4ccc(Cl)cc4)C3)nc21 ZINC000019743043 556887099 /nfs/dbraw/zinc/88/70/99/556887099.db2.gz WIYJUEDCYJEKPH-KRWDZBQOSA-N 0 1 442.947 2.775 40 0 IFABMN Cn1c(=O)c2ccc([C@@H]3CCCN(Cc4cccnc4)C3)nc2n(Cc2ccccc2)c1=O ZINC000019743051 556887227 /nfs/dbraw/zinc/88/72/27/556887227.db2.gz BBOWHXLATPRQSY-OAQYLSRUSA-N 0 1 441.535 2.918 40 0 IFABMN CNc1nc([C@H]2CCCCN2S(=O)(=O)c2cc(C)c(OC)cc2C)nc2c1CCNC2 ZINC000019754877 556898002 /nfs/dbraw/zinc/89/80/02/556898002.db2.gz NKZDSFISLDWETL-GOSISDBHSA-N 0 1 445.589 2.705 40 0 IFABMN Cc1nc([C@@H]2CCCN(CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1 ZINC000019764029 556908444 /nfs/dbraw/zinc/90/84/44/556908444.db2.gz YEYKVRKZMYQJBN-GOSISDBHSA-N 0 1 428.508 2.655 40 0 IFABMN CN(C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)CCCN2CCCC2=O)C1)C1CCCCC1 ZINC000072344774 556915617 /nfs/dbraw/zinc/91/56/17/556915617.db2.gz MIKNSHOXMUHYED-SFHVURJKSA-N 0 1 443.592 2.923 40 0 IFABMN CNc1nc([C@H]2CCCN(C)C2)nc2c1CCN(C(=O)c1cccc(N3CCCC3=O)c1)C2 ZINC000072376527 556955108 /nfs/dbraw/zinc/95/51/08/556955108.db2.gz ADMLNUWZEDNBNH-SFHVURJKSA-N 0 1 448.571 2.653 40 0 IFABMN CCCn1c(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)nc2ccccc21 ZINC000072392610 556963715 /nfs/dbraw/zinc/96/37/15/556963715.db2.gz LFVPSKIWQLXTKB-NVTAWBTOSA-N 0 1 437.544 2.983 40 0 IFABMN COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 ZINC000020044086 556972713 /nfs/dbraw/zinc/97/27/13/556972713.db2.gz AXNHHYJUURIGMR-UHFFFAOYSA-N 0 1 428.470 2.612 40 0 IFABMN COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccoc4)CC3)O2)c1 ZINC000096036630 557163729 /nfs/dbraw/zinc/16/37/29/557163729.db2.gz UFEGVWCAVHYILC-NRFANRHFSA-N 0 1 436.512 2.691 40 0 IFABMN O=C(NCCc1cccnc1)c1ccc2c(c1)[C@H](c1nc[nH]n1)CN2C(=O)c1ccccc1 ZINC000096156486 557181495 /nfs/dbraw/zinc/18/14/95/557181495.db2.gz IZKBYJOXNOIMAX-OAQYLSRUSA-N 0 1 438.491 2.965 40 0 IFABMN Cc1cc(C(=O)N2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CCC(C)C)[C@H]3CC2)n[nH]1 ZINC000096263929 557191667 /nfs/dbraw/zinc/19/16/67/557191667.db2.gz FCTCJLPWNHXKFL-OALUTQOASA-N 0 1 446.573 2.821 40 0 IFABMN COC1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3)C[C@H]2NC(=O)c2ccc(F)cc2)CC1 ZINC000585262415 557201971 /nfs/dbraw/zinc/20/19/71/557201971.db2.gz VCIKKSUFAMNINP-LUKWVAJMSA-N 0 1 428.504 2.616 40 0 IFABMN Cc1cc(C)c(C)c(O[C@H]2CN(Cc3ccc(OCCN4CCNC4=O)cc3)C[C@@H]2O)c1 ZINC000585268840 557210377 /nfs/dbraw/zinc/21/03/77/557210377.db2.gz SMGNRNULZYPVIE-UPVQGACJSA-N 0 1 439.556 2.640 40 0 IFABMN Cc1ccc(OC[C@@]2(O)CCCN(CC(=O)NCc3cccc4c3OCO4)CC2)cc1 ZINC000585271491 557213483 /nfs/dbraw/zinc/21/34/83/557213483.db2.gz AGQKLWVFYHKFQL-XMMPIXPASA-N 0 1 426.513 2.636 40 0 IFABMN O=C(C1CCC1)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)C[N@@H+](Cc2ccncc2)CC4)C1 ZINC000100233674 557250476 /nfs/dbraw/zinc/25/04/76/557250476.db2.gz NYXKCPZSJKZSBH-LJQANCHMSA-N 0 1 446.555 2.894 40 0 IFABMN COCC(=O)N[C@@H](c1ccccn1)C1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000057773988 557263753 /nfs/dbraw/zinc/26/37/53/557263753.db2.gz RUHUAFHZJAZHGV-HSZRJFAPSA-N 0 1 443.544 2.823 40 0 IFABMN Cc1nc(C(N)=S)sc1C(=O)C=C([O-])C(=O)Nc1ccc(Br)cc1 ZINC000102934788 557310110 /nfs/dbraw/zinc/31/01/10/557310110.db2.gz JQFUCAAOXUVBDX-UHFFFAOYSA-N 0 1 426.317 2.629 40 0 IFABMN COc1ccc(S(=O)(=O)Nc2ccccc2OC(C)C)cc1C(=O)N1CCOCC1 ZINC000113939745 557379713 /nfs/dbraw/zinc/37/97/13/557379713.db2.gz ITKMAYMUDRNGPW-UHFFFAOYSA-N 0 1 434.514 2.756 40 0 IFABMN O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCCN3CCc4ccccc4C3)ccc21 ZINC000223215556 557446926 /nfs/dbraw/zinc/44/69/26/557446926.db2.gz ZJPGWVMKPWANFN-UHFFFAOYSA-N 0 1 439.581 2.712 40 0 IFABMN CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000223588030 557489357 /nfs/dbraw/zinc/48/93/57/557489357.db2.gz GCGPMKRZHBNVCY-UHFFFAOYSA-N 0 1 426.564 2.833 40 0 IFABMN CCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 ZINC000223663969 557499217 /nfs/dbraw/zinc/49/92/17/557499217.db2.gz FTNKELZXPMNBOQ-UHFFFAOYSA-N 0 1 426.564 2.833 40 0 IFABMN COc1ccc(C=C2NC(=S)N(c3cn(C)nc3C)C2=O)cc1CN1CCSCC1 ZINC000019639067 557522399 /nfs/dbraw/zinc/52/23/99/557522399.db2.gz FFRGUSSSCGGTIL-GZTJUZNOSA-N 0 1 443.598 2.959 40 0 IFABMN COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225599440 557749743 /nfs/dbraw/zinc/74/97/43/557749743.db2.gz ADCXBTCFIXHVFA-CYBMUJFWSA-N 0 1 448.526 2.545 40 0 IFABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN(C)c3ccccc3)s2)cc1 ZINC000225709149 557767075 /nfs/dbraw/zinc/76/70/75/557767075.db2.gz FFRKLJYNFTZIPG-UHFFFAOYSA-N 0 1 445.570 2.904 40 0 IFABMN COc1ccc2c3c1O[C@]1(C)[C@@H](OC(C)=O)C=C[C@]4(Br)[C@@H](C2)N(C)CC[C@]314 ZINC000253504255 560038412 /nfs/dbraw/zinc/03/84/12/560038412.db2.gz DOUIIQXGCWGWBD-HZDRLRHHSA-N 0 1 434.330 2.980 40 0 biogenic,in-vitro IFABMN Cc1ccc(C)c(OC[C@@]2(O)C[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)CC[C@@H]2O)c1C ZINC000585285940 568618870 /nfs/dbraw/zinc/61/88/70/568618870.db2.gz FMSOTHPMUKXVFA-AHWVRZQESA-N 0 1 442.600 2.929 40 0 IFABMN CC(C)N1CCN(C(=O)C[C@@H]2CCCN(C(=O)CCc3nc4cc(F)ccc4[nH]3)C2)CC1 ZINC000257206332 568667948 /nfs/dbraw/zinc/66/79/48/568667948.db2.gz BCXCWSMBFBYRFO-SFHVURJKSA-N 0 1 443.567 2.816 40 0 IFABMN Cc1nc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N(C)Cc2ccccc2)co1 ZINC000257209682 568669469 /nfs/dbraw/zinc/66/94/69/568669469.db2.gz BRLXWZCXZHSSBQ-LGKPFJOYSA-N 0 1 439.487 2.933 40 0 IFABMN CCCc1cc(C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H](N3CCOCC3)CC2)no1 ZINC000257255156 568690874 /nfs/dbraw/zinc/69/08/74/568690874.db2.gz KGIWNNKCNNSREQ-SONWIMMPSA-N 0 1 441.572 2.931 40 0 IFABMN Cc1nonc1CC(=O)N1CCO[C@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 ZINC000257266333 568695937 /nfs/dbraw/zinc/69/59/37/568695937.db2.gz MCOHEGDFZWAXTN-IBGZPJMESA-N 0 1 431.880 2.519 40 0 IFABMN CN1CCN(c2cc(C(=O)N3CCOC[C@H](Cc4cccc5ccncc54)C3)ccn2)CC1 ZINC000257269642 568697475 /nfs/dbraw/zinc/69/74/75/568697475.db2.gz MQTUCKPIIKVCSZ-HXUWFJFHSA-N 0 1 445.567 2.713 40 0 IFABMN Cc1cc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N(C)Cc2ccccc2)on1 ZINC000257283348 568703561 /nfs/dbraw/zinc/70/35/61/568703561.db2.gz OXXCWJGHBASIRU-SCPDWHHUSA-N 0 1 439.487 2.933 40 0 IFABMN Cc1nc([C@H]2CCN(C(=O)CCc3n[nH]c4c3CCCC4)C2)nc2c1CC(=O)N2CC1CC1 ZINC000257304188 568713267 /nfs/dbraw/zinc/71/32/67/568713267.db2.gz SKKXDXYKWPHYHD-KRWDZBQOSA-N 0 1 448.571 2.635 40 0 IFABMN CC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(CC(=O)NCCc3nc4ccccc4[nH]3)CC[C@H]21 ZINC000257336769 568727333 /nfs/dbraw/zinc/72/73/33/568727333.db2.gz YPYUGCOHSVDLJB-PQNGQFLHSA-N 0 1 445.567 2.558 40 0 IFABMN Cc1nc(CC(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)cs1 ZINC000257342925 568729893 /nfs/dbraw/zinc/72/98/93/568729893.db2.gz ZQQAOUWKPLXISY-CQOQZXRMSA-N 0 1 443.613 2.684 40 0 IFABMN Cc1ccccc1CNc1cc(-c2cn[nH]c2[C@H]2CCN(S(=O)(=O)N(C)C)C2)ccn1 ZINC000257344968 568730911 /nfs/dbraw/zinc/73/09/11/568730911.db2.gz ZZKLBRLMPJKWJY-IBGZPJMESA-N 0 1 440.573 2.988 40 0 IFABMN CCNC(=O)NC[C@H]1CC[C@]2(COCCN(Cc3cccc(-c4ccc(F)cc4)n3)C2)O1 ZINC000306133318 568767761 /nfs/dbraw/zinc/76/77/61/568767761.db2.gz MIJADIWKIAQMDL-QPPBQGQZSA-N 0 1 442.535 2.957 40 0 IFABMN CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(Cc2ccccc2F)CC1 ZINC000009062696 569219612 /nfs/dbraw/zinc/21/96/12/569219612.db2.gz NPTASXCRECFHGB-UHFFFAOYSA-N 0 1 445.560 2.877 40 0 IFABMN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)NC2=S)cc1 ZINC000010130152 569221578 /nfs/dbraw/zinc/22/15/78/569221578.db2.gz HQOVYXJUNQOZNO-SFQUDFHCSA-N 0 1 437.477 2.828 40 0 IFABMN CC(=O)Nc1ccc(C(=O)N2CCC(Cc3c(CN(C)C)cnc4ccnn43)CC2)cc1 ZINC000019704752 569233698 /nfs/dbraw/zinc/23/36/98/569233698.db2.gz NHWRPNIZQOFCRN-UHFFFAOYSA-N 0 1 434.544 2.844 40 0 IFABMN O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(c1ccccc1Cl)=N2)N1CCCCC1 ZINC000015682380 569443179 /nfs/dbraw/zinc/44/31/79/569443179.db2.gz TTWPVUOJIKHTQX-UHFFFAOYSA-N 0 1 439.946 2.885 40 0 IFABMN CC(C)(C)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1 ZINC000030879468 291341206 /nfs/dbraw/zinc/34/12/06/291341206.db2.gz ZYGHNSDRCDTANY-LWYYNNOASA-N 0 1 443.588 2.643 40 0 biogenic,in-vitro IFABMN COc1ccc2c3c1O[C@]1(C)[C@H](OC(C)=O)C=C[C@]4(Br)[C@H](C2)N(C)CC[C@@]314 ZINC000096316405 291347155 /nfs/dbraw/zinc/34/71/55/291347155.db2.gz DOUIIQXGCWGWBD-ADDNLYQESA-N 0 1 434.330 2.980 40 0 biogenic,in-vitro IFABMN CC1CCN(CCNS(=O)(=O)c2ccc3c(c2)[C@@H](NC(=O)C2CCCC2)CC3)CC1 ZINC000072345836 521017068 /nfs/dbraw/zinc/01/70/68/521017068.db2.gz NWIYNYIPFXNTKM-QFIPXVFZSA-N 0 1 433.618 2.991 40 0 IFABMN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674571 521093532 /nfs/dbraw/zinc/09/35/32/521093532.db2.gz XJAYZGRVDFWZJU-SFTDATJTSA-N 0 1 438.503 2.663 40 0 IFABMN CCC(=O)N[C@@H](c1nccs1)[C@@H]1CCCN(Cc2ccc(N3CCOCC3)nc2)C1 ZINC000012157726 521176022 /nfs/dbraw/zinc/17/60/22/521176022.db2.gz HCTHWKUFQDUHEZ-WIYYLYMNSA-N 0 1 429.590 2.854 40 0 IFABMN COc1cc(CN2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)ccc1O ZINC000012327805 522368803 /nfs/dbraw/zinc/36/88/03/522368803.db2.gz QHKVDCMCARBINW-UHFFFAOYSA-N 0 1 427.526 2.713 40 0 IFABMN COc1ccc(-c2noc(CNS(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1OC ZINC000022256715 523291420 /nfs/dbraw/zinc/29/14/20/523291420.db2.gz KMWHOYRUNUMDRK-UHFFFAOYSA-N 0 1 439.877 2.894 40 0 IFABMN O=C(CN1CCC(c2ccncc2)CC1)N1CCC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1 ZINC000012235941 526729434 /nfs/dbraw/zinc/72/94/34/526729434.db2.gz HFUBNHDWMHLORK-QFIPXVFZSA-N 0 1 449.599 2.950 40 0 IFABMN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(NC(C)=O)cc2)n[nH]1 ZINC000408638594 556015811 /nfs/dbraw/zinc/01/58/11/556015811.db2.gz SKUDVLDCJANKBZ-UHFFFAOYSA-N 0 1 425.470 2.948 40 0 IFABMN COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC ZINC000006025902 556072868 /nfs/dbraw/zinc/07/28/68/556072868.db2.gz RPFVECNJDUDUPM-VZUCSPMQSA-N 0 1 440.481 2.947 40 0 IFABMN COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 ZINC000016153373 556585765 /nfs/dbraw/zinc/58/57/65/556585765.db2.gz RBRGZWUNBVTNNP-UHFFFAOYSA-N 0 1 440.543 2.679 40 0 IFABMN CC(C)(C)c1ncc(C(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)cn1 ZINC000019084775 556698801 /nfs/dbraw/zinc/69/88/01/556698801.db2.gz LSBHINVUYROXJK-AWEZNQCLSA-N 0 1 427.530 2.648 40 0 IFABMN O=C(NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1)c1[nH]nc2ccccc21 ZINC000257226882 556708698 /nfs/dbraw/zinc/70/86/98/556708698.db2.gz FMPKZCULOUKFTB-JCYRPKCISA-N 0 1 448.567 2.866 40 0 IFABMN Cc1ccc(C(=O)N2CCc3nc([C@H]4CCC[N@@H+]4C4CCOCC4)[n-]c(=O)c3C2)s1 ZINC000019217034 556712475 /nfs/dbraw/zinc/71/24/75/556712475.db2.gz ZJOWKEUYDVGASR-GOSISDBHSA-N 0 1 428.558 2.654 40 0 IFABMN Cc1ccc(C(=O)N2CCc3nc([C@H]4CCC[N@H+]4C4CCOCC4)[n-]c(=O)c3C2)s1 ZINC000019217034 556712476 /nfs/dbraw/zinc/71/24/76/556712476.db2.gz ZJOWKEUYDVGASR-GOSISDBHSA-N 0 1 428.558 2.654 40 0 IFABMN Cn1nccc1C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019289142 556729055 /nfs/dbraw/zinc/72/90/55/556729055.db2.gz FSDNWFYHXUHWHJ-FQEVSTJZSA-N 0 1 438.576 2.809 40 0 IFABMN Cn1nccc1C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](CC1CCCCC1)CC2 ZINC000019289142 556729058 /nfs/dbraw/zinc/72/90/58/556729058.db2.gz FSDNWFYHXUHWHJ-FQEVSTJZSA-N 0 1 438.576 2.809 40 0 IFABMN Cn1nc(-c2cccnc2)cc1CN1CCC(NC(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000019288994 556729188 /nfs/dbraw/zinc/72/91/88/556729188.db2.gz PQFYKWVQORIQDX-UHFFFAOYSA-N 0 1 433.512 2.648 40 0 IFABMN O=C(c1cc(C(F)(F)F)[nH]n1)N1CCNC(=O)[C@H](Cc2ccc(-c3cccnc3)cc2)C1 ZINC000019340733 556740095 /nfs/dbraw/zinc/74/00/95/556740095.db2.gz VPKOJGUKPQSQJR-QGZVFWFLSA-N 0 1 443.429 2.921 40 0 IFABMN O=C(c1ccc2c(c1)nc1n(c2=O)CCN(Cc2ccccc2)CC1)N1CCSCC1 ZINC000019372416 556748865 /nfs/dbraw/zinc/74/88/65/556748865.db2.gz ZQPJYKKSQHWKRN-UHFFFAOYSA-N 0 1 434.565 2.644 40 0 IFABMN CC(C)NC(=O)[C@H]1CN(Cc2cnc(C(C)C)nc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019454122 556764705 /nfs/dbraw/zinc/76/47/05/556764705.db2.gz GNYZRRIMOLVCHG-PMACEKPBSA-N 0 1 437.592 2.730 40 0 IFABMN 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40 0 IFABMN C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)CNC(=O)c1cncc([O-])c1 ZINC000257275023 568699921 /nfs/dbraw/zinc/69/99/21/568699921.db2.gz NNQRCSRDUKOXAT-KDHQNNTKSA-N 0 1 448.567 2.650 40 0 IFABMN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CN(S(=O)(=O)Cc1ccccc1F)CC2 ZINC000257288161 568705844 /nfs/dbraw/zinc/70/58/44/568705844.db2.gz PTCXCXNYECDOIW-YMPZKCBVSA-N 0 1 445.560 2.539 40 0 IFABMN O=C(CCc1cccnc1)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1 ZINC000257289619 568706468 /nfs/dbraw/zinc/70/64/68/568706468.db2.gz PZLIQEYFQZPKAC-DGWZTRNLSA-N 0 1 437.584 2.704 40 0 IFABMN Cn1cc(C(=O)N2CCO[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)ccc1=O ZINC000257298474 568710648 /nfs/dbraw/zinc/71/06/48/568710648.db2.gz RLTXNHCLJVWQHC-HXUWFJFHSA-N 0 1 442.903 2.597 40 0 IFABMN C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(Cl)c2)C[C@H]1NC(=O)CCC(=O)[O-] ZINC000257309055 568715095 /nfs/dbraw/zinc/71/50/95/568715095.db2.gz TZIMCXNYYRDOBN-VKGYTVAMSA-N 0 1 446.931 2.702 40 0 IFABMN 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568862993 /nfs/dbraw/zinc/86/29/93/568862993.db2.gz QZNLNGMUBPDNHO-WEVVVXLNSA-N 0 1 437.031 2.672 40 0 IFABMN COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CN(C(=O)CN3CCCCC3)CCO2)cc1 ZINC000019692821 569228340 /nfs/dbraw/zinc/22/83/40/569228340.db2.gz FSYAYVKXMSJDDR-OAQYLSRUSA-N 0 1 439.560 2.604 40 0 IFABMN CNC(=O)[C@@]1(Cc2cc(-c3ccc(F)cc3)no2)CCN(C(=O)c2cc(C3CC3)[nH]n2)C1 ZINC000019703570 569233165 /nfs/dbraw/zinc/23/31/65/569233165.db2.gz BNUNOHZGSBCYNB-HSZRJFAPSA-N 0 1 437.475 2.902 40 0 IFABMN Cn1cc(C(=O)N2CC[C@H](c3ccc4c(n[nH]c4NCc4ccccc4)n3)C2)ccc1=O ZINC000019705151 569234000 /nfs/dbraw/zinc/23/40/00/569234000.db2.gz CSMVYOBEKJIEJB-KRWDZBQOSA-N 0 1 428.496 2.898 40 0 IFABMN Cc1ccc2nc(C(=O)N3CCCC[C@H]3c3ncc(C(=O)N4CCOCC4)c(C)n3)[nH]c2c1 ZINC000019765662 569238917 /nfs/dbraw/zinc/23/89/17/569238917.db2.gz TVHWJSGFQRGVBA-FQEVSTJZSA-N 0 1 448.527 2.810 40 0 IFABMN CCOC(=O)c1nn(-c2ccc(C)cc2)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCC ZINC000071195271 569582755 /nfs/dbraw/zinc/58/27/55/569582755.db2.gz NHBOGBLYTHHPKM-KRWDZBQOSA-N 0 1 428.514 2.713 40 0 IFABMN O=C(NCc1ccccc1)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000003838678 291350134 /nfs/dbraw/zinc/35/01/34/291350134.db2.gz QUWJVDCMABIFFK-BKULYWANSA-N 0 1 431.540 2.884 40 0 biogenic,in-vitro IFABMN CCCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O ZINC000020756815 520565092 /nfs/dbraw/zinc/56/50/92/520565092.db2.gz WNYSZEZUHUALTK-FYBXHKAZSA-N 0 1 442.519 2.931 40 0 IFABMN CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cn(CC(=O)[O-])c4ccccc24)C3)CC1 ZINC000012117826 521046216 /nfs/dbraw/zinc/04/62/16/521046216.db2.gz MMSRXSJPRMPWPP-UHFFFAOYSA-N 0 1 435.528 2.604 40 0 IFABMN CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cn(CC(=O)[O-])c4ccccc24)C3)CC1 ZINC000012117826 521046224 /nfs/dbraw/zinc/04/62/24/521046224.db2.gz MMSRXSJPRMPWPP-UHFFFAOYSA-N 0 1 435.528 2.604 40 0 IFABMN CCN1CCN(c2ncc(-c3ccnc(N4CCOCC4)n3)c(-c3cccs3)n2)CC1 ZINC000012275117 521701484 /nfs/dbraw/zinc/70/14/84/521701484.db2.gz 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1 425.470 2.948 40 0 IFABMN CCNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)ccc1OC ZINC000010008942 556321207 /nfs/dbraw/zinc/32/12/07/556321207.db2.gz OROHUXMJVNVDGA-UHFFFAOYSA-N 0 1 428.894 2.916 40 0 IFABMN Cc1ccc(C)c(N2CCN(C[C@H](O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)c1 ZINC000019133757 556705074 /nfs/dbraw/zinc/70/50/74/556705074.db2.gz ZKNDLQHREJFFOK-DEOSSOPVSA-N 0 1 443.613 2.871 40 0 IFABMN Cc1ccc(C(=O)N2CCc3nc([C@@H]4CCC[N@@H+]4C4CCOCC4)[n-]c(=O)c3C2)s1 ZINC000019217032 556712568 /nfs/dbraw/zinc/71/25/68/556712568.db2.gz ZJOWKEUYDVGASR-SFHVURJKSA-N 0 1 428.558 2.654 40 0 IFABMN Cc1ccc(C(=O)N2CCc3nc([C@@H]4CCC[N@H+]4C4CCOCC4)[n-]c(=O)c3C2)s1 ZINC000019217032 556712569 /nfs/dbraw/zinc/71/25/69/556712569.db2.gz ZJOWKEUYDVGASR-SFHVURJKSA-N 0 1 428.558 2.654 40 0 IFABMN Cc1cccc(N2CCN(C[C@@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)c1 ZINC000019235117 556719357 /nfs/dbraw/zinc/71/93/57/556719357.db2.gz WCNVWZNWERLDCM-FDDCHVKYSA-N 0 1 429.586 2.561 40 0 IFABMN 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COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)c4ccccn4)C3)[nH]c(=O)c2C1 ZINC000019570606 556810717 /nfs/dbraw/zinc/81/07/17/556810717.db2.gz UFGZFMLEYUQMRY-SFHVURJKSA-N 0 1 445.523 2.774 40 0 IFABMN COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)c4ccncc4)C3)[nH]c(=O)c2C1 ZINC000019570618 556810807 /nfs/dbraw/zinc/81/08/07/556810807.db2.gz GMSDZPDVNXLKLA-IBGZPJMESA-N 0 1 445.523 2.774 40 0 IFABMN Cc1noc(C)c1C(=O)N1CCC(c2cc3nc4c(c(=O)n3[n-]2)C[N@@H+](C(C)C)CC4)CC1 ZINC000019579877 556817801 /nfs/dbraw/zinc/81/78/01/556817801.db2.gz MDJGFTVYRGSNBS-UHFFFAOYSA-N 0 1 438.532 2.826 40 0 IFABMN Cc1nc([C@@H]2CCCN(C(=O)CN(C)C)C2)nc2c1CCC(=O)N2CC1CCCCC1 ZINC000019696130 556853256 /nfs/dbraw/zinc/85/32/56/556853256.db2.gz UFUROROVSISGJJ-LJQANCHMSA-N 0 1 427.593 2.912 40 0 IFABMN CCOC(=O)N1CCC2(CC1)NC(=O)N(C1CCN(Cc3ccccc3Cl)CC1)C2=O ZINC000019699519 556858892 /nfs/dbraw/zinc/85/88/92/556858892.db2.gz GEMZQUPOAOILKI-UHFFFAOYSA-N 0 1 448.951 2.847 40 0 IFABMN COc1ccccc1NC(=O)c1cc2c(nc1N)CCN(C(=O)CN1CCCC[C@H]1C)C2 ZINC000019701079 556860903 /nfs/dbraw/zinc/86/09/03/556860903.db2.gz BHWIDXPIKYQXEF-MRXNPFEDSA-N 0 1 437.544 2.684 40 0 IFABMN CNc1nc([C@@H]2CCCN(C)C2)nc2c1CCN(S(=O)(=O)c1ccccc1Cl)C2 ZINC000019708844 556870459 /nfs/dbraw/zinc/87/04/59/556870459.db2.gz NKBADUOTELVJMJ-CQSZACIVSA-N 0 1 435.981 2.728 40 0 IFABMN CNc1nc([C@H]2CCCN(C)C2)nc2c1CN(C(=O)CCN(C)c1cccc(F)c1)CC2 ZINC000019710241 556872210 /nfs/dbraw/zinc/87/22/10/556872210.db2.gz XXQZNDICBYPRPL-KRWDZBQOSA-N 0 1 440.567 2.878 40 0 IFABMN CNc1nc([C@H]2CCCN(C)C2)nc2c1CN(S(=O)(=O)c1ccccc1Cl)CC2 ZINC000019710316 556872491 /nfs/dbraw/zinc/87/24/91/556872491.db2.gz PLQOEQOIIMXPMJ-AWEZNQCLSA-N 0 1 435.981 2.728 40 0 IFABMN Cc1nc([C@H]2CCCCN2C(=O)CN(C)C)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019740866 556882063 /nfs/dbraw/zinc/88/20/63/556882063.db2.gz NBSGAVKNOSZDQN-OAQYLSRUSA-N 0 1 435.572 2.922 40 0 IFABMN COCCn1c(=O)n(C)c(=O)c2ccc([C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)nc21 ZINC000019743042 556887087 /nfs/dbraw/zinc/88/70/87/556887087.db2.gz 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434.558 2.900 40 0 IFABMN COc1cccc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCCCC2)c1 ZINC000585262402 557201841 /nfs/dbraw/zinc/20/18/41/557201841.db2.gz NPNQKHJQFLHADK-LUKWVAJMSA-N 0 1 428.504 2.999 40 0 IFABMN Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCn4cccn4)c3)CC[C@@H]2O)c1 ZINC000585281794 557220148 /nfs/dbraw/zinc/22/01/48/557220148.db2.gz RROIERABXSIJAK-DQEYMECFSA-N 0 1 437.540 2.647 40 0 IFABMN O=C1N[C@@H](c2ccc(Br)cc2)C(=C(O)c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000011859172 557236373 /nfs/dbraw/zinc/23/63/73/557236373.db2.gz BODOZRWTHTUGOG-WWGRRREGSA-N 0 1 444.207 2.948 40 0 IFABMN CC(C)(C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233636 557250368 /nfs/dbraw/zinc/25/03/68/557250368.db2.gz PEPVHGJNVGBOSM-MRXNPFEDSA-N 0 1 441.576 2.724 40 0 IFABMN O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4Cc4cccnc4)[n-]n3c(=O)c2C1 ZINC000100233907 557251525 /nfs/dbraw/zinc/25/15/25/557251525.db2.gz XJHQWDCNIDURPJ-NRFANRHFSA-N 0 1 432.528 2.852 40 0 IFABMN CC[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1cccc(C)c1)S(C)(=O)=O ZINC000220528166 557299345 /nfs/dbraw/zinc/29/93/45/557299345.db2.gz PZUBXGQEDGFDPK-JOCHJYFZSA-N 0 1 444.601 2.930 40 0 IFABMN CN1CCN(Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)NCc3cccnc3)cn21 ZINC000107189294 557335982 /nfs/dbraw/zinc/33/59/82/557335982.db2.gz UGJZAUQPRMNKDQ-QFIPXVFZSA-N 0 1 441.539 2.543 40 0 IFABMN CC[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000113949759 557381125 /nfs/dbraw/zinc/38/11/25/557381125.db2.gz RORXIDPXNYBRMH-NRFANRHFSA-N 0 1 448.564 2.761 40 0 IFABMN Cc1ccc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000113955623 557381376 /nfs/dbraw/zinc/38/13/76/557381376.db2.gz ZHQWTGJJWOFWST-UHFFFAOYSA-N 0 1 444.601 2.932 40 0 IFABMN CCn1c2cc(C)c(S(=O)(=O)Nc3cc(OC)c(OC)cc3C(C)=O)cc2oc1=O ZINC000223359229 557462367 /nfs/dbraw/zinc/46/23/67/557462367.db2.gz NFZYLTNCJOZTTN-UHFFFAOYSA-N 0 1 434.470 2.943 40 0 IFABMN CCN1CCN([C@H](c2nnnn2C2CCCC2)c2cc3c(C)cc(C)cc3[nH]c2=O)CC1 ZINC000019527904 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568672150 /nfs/dbraw/zinc/67/21/50/568672150.db2.gz COFYAZHYJPEGCA-IBGZPJMESA-N 0 1 432.546 2.960 40 0 IFABMN O=C(c1n[nH]c2c1CCC2)N1CCO[C@H](c2cc(CCOc3ccc(F)cc3)[nH]n2)C1 ZINC000257230898 568679446 /nfs/dbraw/zinc/67/94/46/568679446.db2.gz GELJUONDXJMNIQ-FQEVSTJZSA-N 0 1 425.464 2.596 40 0 IFABMN COc1ccc(NC(C)=O)c(NC(=O)CN2C[C@@H]3[C@@H](Cc4ccnc(C)n4)CC[C@@H]3C2)c1 ZINC000257252351 568689545 /nfs/dbraw/zinc/68/95/45/568689545.db2.gz JUNFXOJUYPFBHT-DBXWQHBBSA-N 0 1 437.544 2.891 40 0 IFABMN CN(C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)COc2ccccn2)C1)C1CCCCC1 ZINC000257256247 568691565 /nfs/dbraw/zinc/69/15/65/568691565.db2.gz KKRDHIKULNPXOM-KRWDZBQOSA-N 0 1 425.533 2.994 40 0 IFABMN Nc1[nH]nc2nc([C@@H]3CCCCN3C(=O)CCCS(=O)(=O)c3ccccc3)ccc12 ZINC000257264861 568695277 /nfs/dbraw/zinc/69/52/77/568695277.db2.gz LWGXUGNGUVTXQV-SFHVURJKSA-N 0 1 427.530 2.848 40 0 IFABMN CCc1cc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)no1 ZINC000257282089 568703132 /nfs/dbraw/zinc/70/31/32/568703132.db2.gz OSHGIFPDNXFEBM-CQOQZXRMSA-N 0 1 427.545 2.541 40 0 IFABMN COc1cccc2ccc(CN3CCC[C@H](c4n[nH]cc4C(=O)N4CCOCC4)C3)nc21 ZINC000257287048 568705397 /nfs/dbraw/zinc/70/53/97/568705397.db2.gz POHAAVYGDQXOGW-SFHVURJKSA-N 0 1 435.528 2.819 40 0 IFABMN Nc1ccc(C(=O)N2CCO[C@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)cn1 ZINC000257307497 568714323 /nfs/dbraw/zinc/71/43/23/568714323.db2.gz SYWSDIPQBZNHEI-IBGZPJMESA-N 0 1 427.892 2.876 40 0 IFABMN COc1ccc(CN2CCO[C@]3(CN(Cc4ccccn4)C[C@H]3c3cccnc3)C2=O)cc1 ZINC000306138708 568770634 /nfs/dbraw/zinc/77/06/34/568770634.db2.gz SEWGFURLIKUMSB-AHWVRZQESA-N 0 1 444.535 2.882 40 0 IFABMN CN1Cc2nnc(C(=O)NC3CCCCC3)n2C[C@@]12CCN(Cc1ccc(F)cc1)C2 ZINC000306143708 568773423 /nfs/dbraw/zinc/77/34/23/568773423.db2.gz YKBLLGMLTPPINK-QHCPKHFHSA-N 0 1 426.540 2.570 40 0 IFABMN CCN1CCC[C@H]1CNC(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 ZINC000009519486 569544316 /nfs/dbraw/zinc/54/43/16/569544316.db2.gz OMNPSGBVRINLBZ-IBGZPJMESA-N 0 1 438.572 2.827 40 0 IFABMN CCOC(=O)c1nn(-c2ccc(C)cc2)cc1[C@H]1NC(=S)NC(C)=C1C(=O)OCC ZINC000071195270 569582760 /nfs/dbraw/zinc/58/27/60/569582760.db2.gz NHBOGBLYTHHPKM-QGZVFWFLSA-N 0 1 428.514 2.713 40 0 IFABMN CC(C)[C@@H](CO)Nc1nc(NNc2ccc(N[SH](=O)=O)cc2)cc(C(F)(F)F)n1 ZINC000329044851 569583344 /nfs/dbraw/zinc/58/33/44/569583344.db2.gz SYGNJPXMKZSXGY-GFCCVEGCSA-N 0 1 434.444 3.132 40 0 IFABMN CN(C)CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc(-c3ccc(OC(F)(F)F)cc3)c12 ZINC000004237440 291343111 /nfs/dbraw/zinc/34/31/11/291343111.db2.gz KZVIICDZIITXLV-GOEBONIOSA-N 0 1 435.446 2.921 40 0 biogenic,in-vitro IFABMN COc1ccc(-c2cn(C[C@H]3C[C@@H]4CC[N@H+]3C[C@@H]4C(=O)NCc3ccccc3)nn2)cc1 ZINC000008297720 291346187 /nfs/dbraw/zinc/34/61/87/291346187.db2.gz JXPYGXXTVTUUDQ-XJUOHMSHSA-N 0 1 431.540 2.981 40 0 biogenic,in-vitro IFABMN Nc1cccc(-c2cn(C[C@H]3C[C@@H]4CC[N@H+]3C[C@@H]4C(=O)NCc3ccc(F)cc3)nn2)c1 ZINC000008254453 291349402 /nfs/dbraw/zinc/34/94/02/291349402.db2.gz TXXGRCSCHZRUSU-WTOYTKOKSA-N 0 1 434.519 2.693 40 0 biogenic,in-vitro IFABMN CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 ZINC000020457777 521210021 /nfs/dbraw/zinc/21/00/21/521210021.db2.gz FIECWOSTPHSJTI-UHFFFAOYSA-N 0 1 440.543 2.679 40 0 IFABMN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(C)cc1 ZINC000020674562 521280518 /nfs/dbraw/zinc/28/05/18/521280518.db2.gz XJAYZGRVDFWZJU-NHCUHLMSSA-N 0 1 438.503 2.663 40 0 IFABMN COC(=O)Cn1cc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)[n-]c(=O)c3C2)c2ccccc21 ZINC000012117868 523396292 /nfs/dbraw/zinc/39/62/92/523396292.db2.gz OFQQGEYIQJQMHQ-UHFFFAOYSA-N 0 1 449.555 2.692 40 0 IFABMN COC(=O)Cn1cc(C[N@H+]2CCc3nc(N4CCC(C)CC4)[n-]c(=O)c3C2)c2ccccc21 ZINC000012117868 523396297 /nfs/dbraw/zinc/39/62/97/523396297.db2.gz OFQQGEYIQJQMHQ-UHFFFAOYSA-N 0 1 449.555 2.692 40 0 IFABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(C)cc2)c1 ZINC000408573778 555923941 /nfs/dbraw/zinc/92/39/41/555923941.db2.gz OFIBJFWTIDCKTM-UHFFFAOYSA-N 0 1 426.542 2.660 40 0 IFABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NCC(C)C)cc1 ZINC000408588189 555938521 /nfs/dbraw/zinc/93/85/21/555938521.db2.gz CVVUHAXXJYAANE-HNNXBMFYSA-N 0 1 434.514 2.814 40 0 IFABMN COc1cc(OC)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c1 ZINC000038771949 556619225 /nfs/dbraw/zinc/61/92/25/556619225.db2.gz HBJMQHSNVCMMBW-UHFFFAOYSA-N 0 1 443.481 2.917 40 0 IFABMN CCc1nc2nc3ccn(-c4n[nH]c(COC)n4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1 ZINC000040372862 556635549 /nfs/dbraw/zinc/63/55/49/556635549.db2.gz JXKMSLMWMABLEJ-UHFFFAOYSA-N 0 1 436.863 2.576 40 0 IFABMN CCc1nc2nc3ccn(-c4nnc(COC)[nH]4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1 ZINC000040372862 556635551 /nfs/dbraw/zinc/63/55/51/556635551.db2.gz JXKMSLMWMABLEJ-UHFFFAOYSA-N 0 1 436.863 2.576 40 0 IFABMN COC(=O)C(C(=O)C(=O)Nc1ccccc1C(C)=O)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000017210972 556673313 /nfs/dbraw/zinc/67/33/13/556673313.db2.gz NWTHLIWIZUXDIM-INIZCTEOSA-N 0 1 441.827 2.656 40 0 IFABMN O=C(CC1CCCCC1)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C1CCOCC1)CC2 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PUWDGCUYMREAAU-WOJBJXKFSA-N 0 1 431.577 2.752 40 0 IFABMN CC(C)(C)c1ccc(OCC(=O)[O-])c(CN2CCC[C@@H]3[C@H]2CCCC[N@H+]3CC(N)=O)c1 ZINC000257288588 568706385 /nfs/dbraw/zinc/70/63/85/568706385.db2.gz PUWDGCUYMREAAU-WOJBJXKFSA-N 0 1 431.577 2.752 40 0 IFABMN O=C(NCCO)[C@]1(Cc2ccccc2-c2ccccc2)CCN(c2ncnc3[nH]cnc32)C1 ZINC000257314503 568717367 /nfs/dbraw/zinc/71/73/67/568717367.db2.gz UXGPEWIPGJZVLF-VWLOTQADSA-N 0 1 442.523 2.568 40 0 IFABMN Cc1noc(CCC(=O)N2CCO[C@@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1 ZINC000257321016 568720453 /nfs/dbraw/zinc/72/04/53/568720453.db2.gz VZRUACYVXXHTHK-LJQANCHMSA-N 0 1 445.907 2.909 40 0 IFABMN O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2ccn[nH]2)C1)N1CCOCC1 ZINC000257338837 568728185 /nfs/dbraw/zinc/72/81/85/568728185.db2.gz YZCZPHCVWSSCBG-QFIPXVFZSA-N 0 1 446.935 2.613 40 0 IFABMN CCN(CC)C(=O)c1cn[nH]c1[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000257344511 568730597 /nfs/dbraw/zinc/73/05/97/568730597.db2.gz ZXQXGLLRDHQUJG-IBGZPJMESA-N 0 1 447.561 2.766 40 0 IFABMN CC(C)N1CCN(CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccncc3)cn21 ZINC000306129410 568765593 /nfs/dbraw/zinc/76/55/93/568765593.db2.gz ICEBMFORFHMYJE-QFIPXVFZSA-N 0 1 447.587 2.574 40 0 IFABMN CC(C)N1CCN(CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn21 ZINC000306134582 568768404 /nfs/dbraw/zinc/76/84/04/568768404.db2.gz NSQAMNODLXLZFP-QFIPXVFZSA-N 0 1 447.587 2.574 40 0 IFABMN Cc1ccc(C(=O)N2CCC3(CC2)CN(C)C[C@H](C(=O)NCCc2ccccc2)O3)s1 ZINC000306134741 568768638 /nfs/dbraw/zinc/76/86/38/568768638.db2.gz NWYUNXBOIQHMIA-HXUWFJFHSA-N 0 1 441.597 2.721 40 0 IFABMN Cc1ccccc1CC(=O)N1CCC2(CC1)CN(C)C[C@H](C(=O)N(C)Cc1ccccc1)O2 ZINC000306136313 568769445 /nfs/dbraw/zinc/76/94/45/568769445.db2.gz PPSWAYOZKWZAQR-XMMPIXPASA-N 0 1 449.595 2.888 40 0 IFABMN COc1ccc(CN2CCO[C@]3(CN(Cc4ccccn4)C[C@@H]3c3cccnc3)C2=O)cc1 ZINC000306138711 568770809 /nfs/dbraw/zinc/77/08/09/568770809.db2.gz SEWGFURLIKUMSB-RSXGOPAZSA-N 0 1 444.535 2.882 40 0 IFABMN Cc1nc([C@@H]2CCN(C(=O)CN3CCC(c4ccccc4)CC3)C2)nc2c1CCC(=O)N2C ZINC000019738789 569236054 /nfs/dbraw/zinc/23/60/54/569236054.db2.gz RABNYKUOUKJRCF-OAQYLSRUSA-N 0 1 447.583 2.890 40 0 IFABMN COc1ccc(NC(=O)c2cnc([C@@H]3CCN(C(=O)CN4CCCCC4)C3)nc2C)cc1 ZINC000019766238 569239302 /nfs/dbraw/zinc/23/93/02/569239302.db2.gz YHCRFHWGWSFPOY-GOSISDBHSA-N 0 1 437.544 2.848 40 0 IFABMN CC(C)c1cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)nc(NC2CCCCC2)n1 ZINC000329071449 569583449 /nfs/dbraw/zinc/58/34/49/569583449.db2.gz ZPYVHWZAFASWLM-UHFFFAOYSA-N 0 1 429.590 3.555 40 0 IFABMN COc1ccc2c3c1O[C@]1(C)[C@@H](OC(C)=O)C=C[C@]4(Br)[C@H](C2)N(C)CC[C@@]314 ZINC000096316406 291347131 /nfs/dbraw/zinc/34/71/31/291347131.db2.gz DOUIIQXGCWGWBD-KHDMTIDOSA-N 0 1 434.330 2.980 40 0 biogenic,in-vitro IFABMN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccncc3)C2)cc1 ZINC000012115933 519730492 /nfs/dbraw/zinc/73/04/92/519730492.db2.gz RFDWAVWPEDFHTO-QGZVFWFLSA-N 0 1 425.514 2.998 40 0 IFABMN COc1ccc(CN2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)cc1O ZINC000012329047 524024735 /nfs/dbraw/zinc/02/47/35/524024735.db2.gz XPLXWOGTWAYXMR-UHFFFAOYSA-N 0 1 427.526 2.713 40 0 IFABMN Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccs2)N3C)cc1 ZINC000035442464 524469653 /nfs/dbraw/zinc/46/96/53/524469653.db2.gz YMBRFOXEMUZANC-WPYKKVEZSA-N 0 1 440.613 2.526 40 0 biogenic,in-vitro IFABMN Cc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)c(C)c1 ZINC000019132601 524963427 /nfs/dbraw/zinc/96/34/27/524963427.db2.gz GYZACNVWJMXEOD-DEOSSOPVSA-N 0 1 443.613 2.871 40 0 IFABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000022533257 527256287 /nfs/dbraw/zinc/25/62/87/527256287.db2.gz LFWYOKRWDKJNKL-UHFFFAOYSA-N 0 1 438.509 2.971 40 0 IFABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000408693546 556099239 /nfs/dbraw/zinc/09/92/39/556099239.db2.gz ZKIXVRXWMVADKW-UHFFFAOYSA-N 0 1 440.905 2.630 40 0 IFABMN O=C(CCC1CCCC1)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C1CCOCC1)CC2 ZINC000019014612 556691768 /nfs/dbraw/zinc/69/17/68/556691768.db2.gz UPPMIXAMLGHAGP-OAQYLSRUSA-N 0 1 428.577 2.941 40 0 IFABMN O=C(CCC1CCCC1)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@H+](C1CCOCC1)CC2 ZINC000019014612 556691771 /nfs/dbraw/zinc/69/17/71/556691771.db2.gz UPPMIXAMLGHAGP-OAQYLSRUSA-N 0 1 428.577 2.941 40 0 IFABMN CCc1noc(C)c1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1 ZINC000257217449 556703101 /nfs/dbraw/zinc/70/31/01/556703101.db2.gz CYZIKZNXWFTGKC-TZBSWOFLSA-N 0 1 441.572 2.849 40 0 IFABMN Cc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)c(C)c1 ZINC000019132585 556704683 /nfs/dbraw/zinc/70/46/83/556704683.db2.gz KWLZQVAOXMDNQT-CYFREDJKSA-N 0 1 443.613 2.870 40 0 IFABMN CCCn1ccc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)n1 ZINC000257248369 556711235 /nfs/dbraw/zinc/71/12/35/556711235.db2.gz JDJGIMMVQLFCJI-VDKIKQQVSA-N 0 1 440.588 2.597 40 0 IFABMN Cc1cccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)C[N@@H+](C2CCOCC2)CC3)c1 ZINC000019234718 556719073 /nfs/dbraw/zinc/71/90/73/556719073.db2.gz BMDZAODADLKPIK-QFIPXVFZSA-N 0 1 436.556 2.522 40 0 IFABMN Cc1cccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)C[N@H+](C2CCOCC2)CC3)c1 ZINC000019234718 556719076 /nfs/dbraw/zinc/71/90/76/556719076.db2.gz BMDZAODADLKPIK-QFIPXVFZSA-N 0 1 436.556 2.522 40 0 IFABMN COc1ccc(CC(=O)NC2CCN(Cc3cc(-c4ccccn4)nn3C)CC2)cc1F ZINC000019288954 556729154 /nfs/dbraw/zinc/72/91/54/556729154.db2.gz GJLSOMYNUBRHNB-UHFFFAOYSA-N 0 1 437.519 2.953 40 0 IFABMN O=C(CN1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1)N(Cc1ccccn1)C1CC1 ZINC000019401371 556753970 /nfs/dbraw/zinc/75/39/70/556753970.db2.gz UELLQTSGOHKLIC-UHFFFAOYSA-N 0 1 435.572 2.735 40 0 IFABMN O=C(CN1CC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCC(c2ccncc2)CC1 ZINC000019405035 556754917 /nfs/dbraw/zinc/75/49/17/556754917.db2.gz LFJZULJDCNALNL-OAQYLSRUSA-N 0 1 435.572 2.560 40 0 IFABMN CC(C)N1C[C@H](C(=O)NC2CCN(Cc3cc(-c4ccccc4F)nn3C)CC2)CC1=O ZINC000019447674 556756756 /nfs/dbraw/zinc/75/67/56/556756756.db2.gz XTBDWYZUSFCUQW-QGZVFWFLSA-N 0 1 441.551 2.564 40 0 IFABMN CC(C)S(=O)(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)C[N@H+](C1CCCC1)CC3 ZINC000019451040 556761919 /nfs/dbraw/zinc/76/19/19/556761919.db2.gz PRRUQVUBXWFEMI-LJQANCHMSA-N 0 1 433.578 2.611 40 0 IFABMN C[C@@H]1CN(C(=O)c2cn[nH]c2C2CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@H](C)O1 ZINC000019497293 556769644 /nfs/dbraw/zinc/76/96/44/556769644.db2.gz AWGVHXXLUBKROU-IYBDPMFKSA-N 0 1 428.508 2.747 40 0 IFABMN C[C@H]1CN(C(=O)c2cn[nH]c2C2CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@H](C)O1 ZINC000019497294 556769674 /nfs/dbraw/zinc/76/96/74/556769674.db2.gz AWGVHXXLUBKROU-HOTGVXAUSA-N 0 1 428.508 2.747 40 0 IFABMN C[C@@H]1CN(C(=O)c2cn[nH]c2C2CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@@H](C)O1 ZINC000019497292 556769746 /nfs/dbraw/zinc/76/97/46/556769746.db2.gz AWGVHXXLUBKROU-HZPDHXFCSA-N 0 1 428.508 2.747 40 0 IFABMN COc1cccc(CC(=O)N2CCC(c3[nH]ncc3C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1 ZINC000019497300 556769913 /nfs/dbraw/zinc/76/99/13/556769913.db2.gz LHNVYBIZWLCQSN-IAGOWNOFSA-N 0 1 440.544 2.616 40 0 IFABMN COc1cccc(C(=O)N2CCC(c3[nH]ncc3C(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)c1 ZINC000019497313 556769965 /nfs/dbraw/zinc/76/99/65/556769965.db2.gz DHIPBILIYKYGET-IYBDPMFKSA-N 0 1 426.517 2.688 40 0 IFABMN O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000059244738 556795537 /nfs/dbraw/zinc/79/55/37/556795537.db2.gz NYOKMAYQUKWEFQ-UHFFFAOYSA-N 0 1 438.918 2.873 40 0 IFABMN COc1ncc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(C2CCCC2)C3)cn1 ZINC000019572015 556812240 /nfs/dbraw/zinc/81/22/40/556812240.db2.gz XPVSHRIUICNPHC-IBGZPJMESA-N 0 1 438.532 2.649 40 0 IFABMN Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@H+](C(C)C)CC2 ZINC000019572188 556812501 /nfs/dbraw/zinc/81/25/01/556812501.db2.gz MUESHGYLFHQQJZ-LJQANCHMSA-N 0 1 439.560 2.632 40 0 IFABMN Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C(C)C)CC2 ZINC000019572188 556812504 /nfs/dbraw/zinc/81/25/04/556812504.db2.gz MUESHGYLFHQQJZ-LJQANCHMSA-N 0 1 439.560 2.632 40 0 IFABMN CS(=O)(=O)c1cc(Cl)cnc1C1CCN(C(=O)c2cc(-c3ccncc3)[nH]n2)CC1 ZINC000019573356 556813506 /nfs/dbraw/zinc/81/35/06/556813506.db2.gz DENGEWGAXVJUQO-UHFFFAOYSA-N 0 1 445.932 2.943 40 0 IFABMN CNc1nc([C@@H]2CCCCN2S(=O)(=O)c2cc(C)c(OC)cc2C)nc2c1CCNC2 ZINC000019754875 556898145 /nfs/dbraw/zinc/89/81/45/556898145.db2.gz NKZDSFISLDWETL-SFHVURJKSA-N 0 1 445.589 2.705 40 0 IFABMN CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)COc2ccccn2)C1 ZINC000072344824 556915521 /nfs/dbraw/zinc/91/55/21/556915521.db2.gz ZUCDHOUOHXLPTH-IBGZPJMESA-N 0 1 433.512 2.862 40 0 IFABMN CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)CCCN2CCCC2=O)C1)C1CCCCC1 ZINC000072344773 556915560 /nfs/dbraw/zinc/91/55/60/556915560.db2.gz MIKNSHOXMUHYED-GOSISDBHSA-N 0 1 443.592 2.923 40 0 IFABMN Cc1nc([C@H]2CCCN2C(=O)CCN(C)Cc2ccccn2)ncc1C(=O)N1CCCC1 ZINC000072345434 556916894 /nfs/dbraw/zinc/91/68/94/556916894.db2.gz LAMKRLPNIPQFBJ-OAQYLSRUSA-N 0 1 436.560 2.602 40 0 IFABMN O=C(COc1ccc(/C=C2/NC(=O)NC2=O)cc1Br)Nc1ccc(F)cc1 ZINC000409046664 556930346 /nfs/dbraw/zinc/93/03/46/556930346.db2.gz LECWJVAPQKOUJL-RIYZIHGNSA-N 0 1 434.221 2.786 40 0 IFABMN COc1cc(CN2CCC[C@H]2c2cccc(Nc3cnccn3)n2)ccc1OCC(N)=O ZINC000072375746 556952656 /nfs/dbraw/zinc/95/26/56/556952656.db2.gz AITRRPKHOZLHJR-SFHVURJKSA-N 0 1 434.500 2.825 40 0 IFABMN COc1ccc(CCC(=O)N2CCCC[C@H]2c2cc(C(=O)N3CCOCC3)[nH]n2)cc1 ZINC000072380733 556958385 /nfs/dbraw/zinc/95/83/85/556958385.db2.gz SEHSWEHJBGCQNX-NRFANRHFSA-N 0 1 426.517 2.577 40 0 IFABMN O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1nnc(CCN2CCc3ccccc3C2)s1 ZINC000072391483 556962050 /nfs/dbraw/zinc/96/20/50/556962050.db2.gz BSOVVHDCRGFQGX-IBGZPJMESA-N 0 1 449.536 2.867 40 0 IFABMN COCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[n-]2)C[N@@H+](C[C@H]2CC=CCC2)CC4)CC1 ZINC000072398761 556970619 /nfs/dbraw/zinc/97/06/19/556970619.db2.gz XTSOBTVJJYMGMF-KRWDZBQOSA-N 0 1 439.560 2.502 40 0 IFABMN Cc1cc(CN2CCc3nc(C4CCN(C(=O)[C@@H]5CCCO5)CC4)[nH]c(=O)c3C2)cs1 ZINC000072398975 556971093 /nfs/dbraw/zinc/97/10/93/556971093.db2.gz LQZSTGWFTIEAIT-FQEVSTJZSA-N 0 1 442.585 2.583 40 0 IFABMN COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc(OC)c1OC ZINC000006287937 557150886 /nfs/dbraw/zinc/15/08/86/557150886.db2.gz JIARZNFBKLVMCC-UHFFFAOYSA-N 0 1 444.557 2.591 40 0 IFABMN COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccco4)CC3)O2)cc1 ZINC000096036681 557163821 /nfs/dbraw/zinc/16/38/21/557163821.db2.gz CHUBVXRECMWZMV-OAQYLSRUSA-N 0 1 436.512 2.691 40 0 IFABMN C[C@H]1CN(C(=O)c2cnc(-c3noc4cc(N5CCN(C)CC5)ccc43)s2)C[C@H](C)O1 ZINC000096154600 557178560 /nfs/dbraw/zinc/17/85/60/557178560.db2.gz AIYMAKBYUJEOHO-GJZGRUSLSA-N 0 1 441.557 2.953 40 0 IFABMN Cc1nc(Cn2cnc(-c3nc(C(=O)N4CCCN(C)CC4)c4ccccn43)c2)cs1 ZINC000096155051 557179125 /nfs/dbraw/zinc/17/91/25/557179125.db2.gz NSVVNHKFIWXEKK-UHFFFAOYSA-N 0 1 435.557 2.789 40 0 IFABMN CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C(C)C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O ZINC000102855989 557309607 /nfs/dbraw/zinc/30/96/07/557309607.db2.gz KBYNEFDHULKTTC-HMFRBIHASA-N 0 1 434.334 2.624 40 0 IFABMN CCOC(=O)c1ccc(NS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1 ZINC000013585762 557355671 /nfs/dbraw/zinc/35/56/71/557355671.db2.gz SBXLJFOPAYKSJC-UHFFFAOYSA-N 0 1 434.495 2.703 40 0 IFABMN CC[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000113945822 557380401 /nfs/dbraw/zinc/38/04/01/557380401.db2.gz FCZBKOSKHOLDDI-OAQYLSRUSA-N 0 1 430.574 2.622 40 0 IFABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCN(C)c2ccccc2)s1 ZINC000222827794 557391145 /nfs/dbraw/zinc/39/11/45/557391145.db2.gz NLNMHPYJCAWGNU-UHFFFAOYSA-N 0 1 445.570 2.904 40 0 IFABMN O=C(Nc1nnc(S(=O)(=O)NCCOc2ccccc2Cl)s1)c1ccccc1 ZINC000223293477 557456572 /nfs/dbraw/zinc/45/65/72/557456572.db2.gz SXACODBGFLYZNH-UHFFFAOYSA-N 0 1 438.918 2.801 40 0 IFABMN CCN1CCN([C@@H](c2nnnn2CCc2ccc(OC)c(OC)c2)c2ccccc2)CC1 ZINC000019528057 557501979 /nfs/dbraw/zinc/50/19/79/557501979.db2.gz NCYMXEGCRUGHBO-HSZRJFAPSA-N 0 1 436.560 2.660 40 0 IFABMN CCN1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3cc(C)c(C)cc3[nH]c2=O)CC1 ZINC000019940755 557510565 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IFABMN Cc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225125339 557690003 /nfs/dbraw/zinc/69/00/03/557690003.db2.gz WDRCMTPIXFNENC-UHFFFAOYSA-N 0 1 432.527 2.765 40 0 IFABMN COc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225202215 557699612 /nfs/dbraw/zinc/69/96/12/557699612.db2.gz VSHOHEOMNNCLII-ZDUSSCGKSA-N 0 1 448.526 2.545 40 0 IFABMN COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCn1cnnc1 ZINC000585270029 568616835 /nfs/dbraw/zinc/61/68/35/568616835.db2.gz APYOQDFPZSEQMD-DEOSSOPVSA-N 0 1 438.528 2.772 40 0 IFABMN CN1CCN(c2cc(C(=O)N3C[C@@H](c4ccccc4)[C@]4(C3)CCCCC(=O)N4)ccn2)CC1 ZINC000257204345 568667258 /nfs/dbraw/zinc/66/72/58/568667258.db2.gz AUCDWKFLGKYIQK-BKMJKUGQSA-N 0 1 447.583 2.502 40 0 IFABMN Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C2)ncn1 ZINC000257204890 568667331 /nfs/dbraw/zinc/66/73/31/568667331.db2.gz AWSRHOKQKYQSKN-JOCHJYFZSA-N 0 1 442.951 2.737 40 0 IFABMN CNc1cc(C(=O)N2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)ccn1 ZINC000257219519 568674008 /nfs/dbraw/zinc/67/40/08/568674008.db2.gz DHBLRWNECWHTJH-FQEVSTJZSA-N 0 1 443.454 2.960 40 0 IFABMN O=C(c1n[nH]c2c1CCC2)N1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)[nH]n2)C1 ZINC000257230899 568679375 /nfs/dbraw/zinc/67/93/75/568679375.db2.gz GELJUONDXJMNIQ-HXUWFJFHSA-N 0 1 425.464 2.596 40 0 IFABMN Cc1c(C(=O)N2CCO[C@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cnn1C ZINC000257244098 568685794 /nfs/dbraw/zinc/68/57/94/568685794.db2.gz IJVNXLOVLOTDCD-FQEVSTJZSA-N 0 1 429.908 2.940 40 0 IFABMN Cc1noc(CCC(=O)N2CCO[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)n1 ZINC000257245330 568686376 /nfs/dbraw/zinc/68/63/76/568686376.db2.gz IOZWGFUCVBSNHD-LJQANCHMSA-N 0 1 445.907 2.909 40 0 IFABMN Cc1nc([C@H]2CCN(C(=O)c3ccn[nH]3)C2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000257245678 568686383 /nfs/dbraw/zinc/68/63/83/568686383.db2.gz IQOYBCZBGSKGRK-SFHVURJKSA-N 0 1 430.512 2.660 40 0 IFABMN CN(C)C(=O)CN1CCO[C@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 ZINC000257247181 568687216 /nfs/dbraw/zinc/68/72/16/568687216.db2.gz IXVLQGMYBOWQGT-SFHVURJKSA-N 0 1 426.439 2.512 40 0 IFABMN CCCc1cc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)no1 ZINC000257255157 568690898 /nfs/dbraw/zinc/69/08/98/568690898.db2.gz KGIWNNKCNNSREQ-VDKIKQQVSA-N 0 1 441.572 2.931 40 0 IFABMN CN1CCN(c2cc(C(=O)N3CCCC[C@H]3CCNC(=O)c3ccccc3)ccn2)CC1 ZINC000257255924 568691248 /nfs/dbraw/zinc/69/12/48/568691248.db2.gz KJKRAVWHGPEXEE-QFIPXVFZSA-N 0 1 435.572 2.648 40 0 IFABMN CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)COc2ccccn2)C1)C1CCCCC1 ZINC000257256248 568691584 /nfs/dbraw/zinc/69/15/84/568691584.db2.gz KKRDHIKULNPXOM-QGZVFWFLSA-N 0 1 425.533 2.994 40 0 IFABMN CN(C)CC(=O)N1CCO[C@@H](c2cc(CCOc3ccc(C(F)(F)F)cc3)n[nH]2)C1 ZINC000257270964 568698236 /nfs/dbraw/zinc/69/82/36/568698236.db2.gz MWITZNGBQDIVFQ-GOSISDBHSA-N 0 1 426.439 2.512 40 0 IFABMN Cc1cc2nc(CCC(=O)N3C[C@@H](O)[C@H](n4ccc5cc(C(N)=O)ccc54)C3)[nH]c2c(C)c1 ZINC000257280197 568702094 /nfs/dbraw/zinc/70/20/94/568702094.db2.gz OJXGVVLDEPIFDA-NHCUHLMSSA-N 0 1 445.523 2.610 40 0 IFABMN Cc1nc([C@@H]2CCN(C(=O)CCc3n[nH]c4c3CCCC4)C2)nc2c1CC(=O)N2CC1CC1 ZINC000257304189 568713283 /nfs/dbraw/zinc/71/32/83/568713283.db2.gz SKKXDXYKWPHYHD-QGZVFWFLSA-N 0 1 448.571 2.635 40 0 IFABMN Nc1ccc(C(=O)N2CCO[C@@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)cn1 ZINC000257307498 568714421 /nfs/dbraw/zinc/71/44/21/568714421.db2.gz SYWSDIPQBZNHEI-LJQANCHMSA-N 0 1 427.892 2.876 40 0 IFABMN O=C(NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1)c1ccn(C(F)F)n1 ZINC000257323735 568721745 /nfs/dbraw/zinc/72/17/45/568721745.db2.gz WLQCQJZABSGMSV-SXWKCWPCSA-N 0 1 448.514 2.582 40 0 IFABMN CC(=O)Nc1ccc(NC(=O)CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccccc2)CN3C(C)=O)cc1 ZINC000257334759 568726261 /nfs/dbraw/zinc/72/62/61/568726261.db2.gz YHGVFINLKLKZQE-WXFUMESZSA-N 0 1 434.540 2.920 40 0 IFABMN O=C(CN1CCC2(CO[C@@H](Cc3ccccn3)C2)CC1)NCCc1nc2ccccc2[nH]1 ZINC000257335624 568726912 /nfs/dbraw/zinc/72/69/12/568726912.db2.gz YLCLXZKIDCDVLO-FQEVSTJZSA-N 0 1 433.556 2.730 40 0 IFABMN CCN(CC)C(=O)c1cn[nH]c1[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000257344512 568730638 /nfs/dbraw/zinc/73/06/38/568730638.db2.gz ZXQXGLLRDHQUJG-LJQANCHMSA-N 0 1 447.561 2.766 40 0 IFABMN Cc1nc([C@H]2CCN(C(=O)CN(C)C)C2)nc2c1CCC(=O)N2CCCc1ccccc1 ZINC000019696011 569229654 /nfs/dbraw/zinc/22/96/54/569229654.db2.gz QPLBKBLWFDOKLE-FQEVSTJZSA-N 0 1 435.572 2.575 40 0 IFABMN CN(C)c1ncccc1CN1CC[C@H](c2c3cccnc3sc2C(=O)N(C)CCO)C1 ZINC000019702451 569232085 /nfs/dbraw/zinc/23/20/85/569232085.db2.gz GQPWTSABHUKTFG-INIZCTEOSA-N 0 1 439.585 2.811 40 0 IFABMN O=C(CN1CCCC1=O)N1CC[C@H](c2ccc3c(n[nH]c3NCCc3ccccc3)n2)C1 ZINC000019705117 569233935 /nfs/dbraw/zinc/23/39/35/569233935.db2.gz UYRGELMQVAGRFX-SFHVURJKSA-N 0 1 432.528 2.551 40 0 IFABMN CNC(=O)c1cnc([C@@H]2CCCN(C(=O)c3cc(-c4cccc(OC)c4)[nH]n3)C2)nc1C ZINC000019763659 569238035 /nfs/dbraw/zinc/23/80/35/569238035.db2.gz WXFALJIMMIQLJS-MRXNPFEDSA-N 0 1 434.500 2.563 40 0 IFABMN C[NH+](C)CCCNc1nc(NNc2ccc(S(=O)(=O)[O-])cc2)cc(-c2ccccc2)n1 ZINC000329010750 569582809 /nfs/dbraw/zinc/58/28/09/569582809.db2.gz MBETVLOEXQLIPQ-UHFFFAOYSA-N 0 1 442.545 3.193 40 0 IFABMN CC(C)c1cc(N2CCc3ccc(S(N)(=O)=O)cc3C2)nc(NCc2ccccc2)n1 ZINC000329033730 569583434 /nfs/dbraw/zinc/58/34/34/569583434.db2.gz QVIMKJZUVKZUTL-UHFFFAOYSA-N 0 1 437.569 3.422 40 0 IFABMN CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CC[N@H+]3C[C@@H]4C(=O)N3CCOCC3)nn2)cc1 ZINC000008299262 291341174 /nfs/dbraw/zinc/34/11/74/291341174.db2.gz LIQBUORNQHVQAQ-NNWRFLSQSA-N 0 1 437.588 2.812 40 0 biogenic,in-vitro IFABMN COCCNC(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 ZINC000008297676 291344500 /nfs/dbraw/zinc/34/45/00/291344500.db2.gz JDNQDTRQRJSFDB-TYPHKJRUSA-N 0 1 425.577 2.716 40 0 biogenic,in-vitro IFABMN COc1ccc2c3c1O[C@]1(C)[C@H](OC(C)=O)C=C[C@@]4(Br)[C@H](C2)N(C)CC[C@@]314 ZINC000096316407 291347150 /nfs/dbraw/zinc/34/71/50/291347150.db2.gz DOUIIQXGCWGWBD-AKJHWKIKSA-N 0 1 434.330 2.980 40 0 biogenic,in-vitro IFABMN COCCN1CCN(c2ccc(NCc3cc4ccc(OC)cc4n(C)c3=O)cc2)CC1 ZINC000013564901 132350031 /nfs/dbraw/zinc/35/00/31/132350031.db2.gz PXLJPGKJEIRHPX-UHFFFAOYSA-N 0 1 436.556 2.928 40 0 IFABMN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](c3[nH]ncc3-c3ccncc3)C2)cc1 ZINC000012115934 519730437 /nfs/dbraw/zinc/73/04/37/519730437.db2.gz RFDWAVWPEDFHTO-KRWDZBQOSA-N 0 1 425.514 2.998 40 0 IFABMN CCOC(=O)C1C(CNCc2ccccc2F)=NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000020518229 520520177 /nfs/dbraw/zinc/52/01/77/520520177.db2.gz QZFLRQOUMVQHIF-HXUWFJFHSA-N 0 1 427.432 2.515 40 0 IFABMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)C)N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035375001 522107179 /nfs/dbraw/zinc/10/71/79/522107179.db2.gz KBYNEFDHULKTTC-HAUMXSRVSA-N 0 1 434.334 2.624 40 0 IFABMN COC(=O)Cn1cc(C[N@@H+]2CCc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c3C2)c2ccccc21 ZINC000012117876 523395307 /nfs/dbraw/zinc/39/53/07/523395307.db2.gz YETLFRSGGURNGS-QGZVFWFLSA-N 0 1 449.555 2.692 40 0 IFABMN 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2.571 40 0 IFABMN CN(C)c1ncccc1CN1CC[C@@H](c2c3cccnc3sc2C(=O)N(C)CCO)C1 ZINC000019702450 569232051 /nfs/dbraw/zinc/23/20/51/569232051.db2.gz GQPWTSABHUKTFG-MRXNPFEDSA-N 0 1 439.585 2.811 40 0 IFABMN Cc1nc([C@H]2CCN(C(=O)CN3CCC(c4ccccc4)CC3)C2)nc2c1CCC(=O)N2C ZINC000019738790 569236059 /nfs/dbraw/zinc/23/60/59/569236059.db2.gz RABNYKUOUKJRCF-NRFANRHFSA-N 0 1 447.583 2.890 40 0 IFABMN Cc1nc([C@H]2CCN(C(=O)CN3CCCC3)C2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019738886 569236146 /nfs/dbraw/zinc/23/61/46/569236146.db2.gz QWWWFWYYZROPRB-FQEVSTJZSA-N 0 1 433.556 2.676 40 0 IFABMN O=C(NCCO)c1cc([C@H]2CCN(C(=O)c3nc4ccc(F)cc4[nH]3)C2)nc2ccccc21 ZINC000019756958 569236998 /nfs/dbraw/zinc/23/69/98/569236998.db2.gz ZAPDTSWNOABSJH-AWEZNQCLSA-N 0 1 447.470 2.602 40 0 IFABMN O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@@H]13)O2 ZINC000253406226 569265306 /nfs/dbraw/zinc/26/53/06/569265306.db2.gz UJDGLBWYACOZLE-ONTIZHBOSA-N 0 1 441.572 2.592 40 0 IFABMN Cc1cc(C)nc(N2CCN(CCCCN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)CC2)n1 ZINC000001814208 132247051 /nfs/dbraw/zinc/24/70/51/132247051.db2.gz HRJSJJLFINLRSD-YADARESESA-N 0 1 427.593 2.807 40 0 IFABMN CC(C)(C)c1cc2nc3c(c(=O)n2[n-]1)C[N@H+](Cc1ccnc(N2CCSCC2)n1)CC3 ZINC000012219930 519007191 /nfs/dbraw/zinc/00/71/91/519007191.db2.gz WNYLGODDKZIZCN-UHFFFAOYSA-N 0 1 439.589 2.634 40 0 IFABMN CC(C)(C)c1cc2nc3c(c(=O)n2[n-]1)C[N@@H+](Cc1ccnc(N2CCSCC2)n1)CC3 ZINC000012219930 519007201 /nfs/dbraw/zinc/00/72/01/519007201.db2.gz WNYLGODDKZIZCN-UHFFFAOYSA-N 0 1 439.589 2.634 40 0 IFABMN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3[nH]ncc3-c3ccncc3)CC2)cc1 ZINC000012115960 519730474 /nfs/dbraw/zinc/73/04/74/519730474.db2.gz MODWOGBECXLTOH-UHFFFAOYSA-N 0 1 425.514 2.998 40 0 IFABMN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(C)cc1 ZINC000020674565 521092776 /nfs/dbraw/zinc/09/27/76/521092776.db2.gz XJAYZGRVDFWZJU-LEWJYISDSA-N 0 1 438.503 2.663 40 0 IFABMN COc1cc([C@H]2c3cc4c(cc3NC3=COC(=O)C32)OCO4)c(OC)c(OC)c1OC ZINC000035326607 522922637 /nfs/dbraw/zinc/92/26/37/522922637.db2.gz BGKQQJIPNGIZAA-QGZVFWFLSA-N 0 1 427.409 2.818 40 0 IFABMN O[C@H](COC[C@H]1COc2ccccc2O1)CN1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022030618 526283651 /nfs/dbraw/zinc/28/36/51/526283651.db2.gz FQXSWLMJBJZVIL-SFTDATJTSA-N 0 1 432.948 2.675 40 0 IFABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NCC(C)C)cc1 ZINC000408588190 555938552 /nfs/dbraw/zinc/93/85/52/555938552.db2.gz CVVUHAXXJYAANE-OAHLLOKOSA-N 0 1 434.514 2.814 40 0 IFABMN CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 ZINC000408600583 555963223 /nfs/dbraw/zinc/96/32/23/555963223.db2.gz BBOIYOZWEONEJT-NSHDSACASA-N 0 1 428.894 2.671 40 0 IFABMN COc1ccc2c(c1)C(=O)C[C@H](C1CCN(C(=O)c3cc(-c4cnn(C)c4)[nH]n3)CC1)O2 ZINC000012087403 556400577 /nfs/dbraw/zinc/40/05/77/556400577.db2.gz PJRYLDUUEAISJY-JOCHJYFZSA-N 0 1 435.484 2.705 40 0 IFABMN O[C@@H]1C[C@H]2CN(Cc3cccnc3)CC3(CN(Cc4ccc(C(F)(F)F)cc4)C3)N2C1 ZINC000514290325 556626542 /nfs/dbraw/zinc/62/65/42/556626542.db2.gz XKBSDZZMVRBENA-LEWJYISDSA-N 0 1 432.490 2.606 40 0 biogenic,in-vitro IFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)n1 ZINC000044839585 556668186 /nfs/dbraw/zinc/66/81/86/556668186.db2.gz NVGMFHBVVRQJGL-UHFFFAOYSA-N 0 1 436.490 2.667 40 0 IFABMN COc1ccc2c(c1)CN(C(C)=O)C[C@@H]([C@@H]1CCCN(Cc3cnc(N(C)C)nc3)C1)O2 ZINC000019019617 556693019 /nfs/dbraw/zinc/69/30/19/556693019.db2.gz ZYTHJMACCLXDJV-XXBNENTESA-N 0 1 439.560 2.573 40 0 IFABMN COc1ccc2c(c1)CN(C(C)=O)C[C@H]([C@@H]1CCCN(Cc3cnc(N(C)C)nc3)C1)O2 ZINC000019019612 556693068 /nfs/dbraw/zinc/69/30/68/556693068.db2.gz ZYTHJMACCLXDJV-AUSIDOKSSA-N 0 1 439.560 2.573 40 0 IFABMN Cc1ccc(C(=O)N2CCC(c3cc4nc5c(c(=O)n4[n-]3)C[N@@H+](C(C)C)CC5)CC2)cn1 ZINC000019214821 556711299 /nfs/dbraw/zinc/71/12/99/556711299.db2.gz ZKOPGXAZJJLEAF-UHFFFAOYSA-N 0 1 434.544 2.925 40 0 IFABMN Cc1cnc(C(=O)N2CCC(c3[nH]ncc3C(=O)N3CCc4ccccc4C3)CC2)cn1 ZINC000019238834 556724481 /nfs/dbraw/zinc/72/44/81/556724481.db2.gz KUTAYMNNCAAOFC-UHFFFAOYSA-N 0 1 430.512 2.726 40 0 IFABMN O=C(N[C@H](c1nccs1)[C@H]1CCCN(Cc2ccc(N3CCOCC3)nc2)C1)C1CC1 ZINC000019341904 556740390 /nfs/dbraw/zinc/74/03/90/556740390.db2.gz LVIWRESYCXWKIC-FPOVZHCZSA-N 0 1 441.601 2.854 40 0 IFABMN O=C(CN1CCC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCC(c2ccncc2)CC1 ZINC000019405047 556754912 /nfs/dbraw/zinc/75/49/12/556754912.db2.gz MQOIXESPTKEOKJ-QFIPXVFZSA-N 0 1 449.599 2.950 40 0 IFABMN CC(C)[N@H+]1CCc2nc3cc(C4CCN(C(=O)CC[C@H]5CCCO5)CC4)[n-]n3c(=O)c2C1 ZINC000019448145 556757534 /nfs/dbraw/zinc/75/75/34/556757534.db2.gz LWKYKXFWPCUQID-GOSISDBHSA-N 0 1 441.576 2.867 40 0 IFABMN CCn1nccc1C(=O)N1CCc2nc([C@@H]3CCC[N@@H+]3C3CCC(C)CC3)[n-]c(=O)c2C1 ZINC000019524161 556781639 /nfs/dbraw/zinc/78/16/39/556781639.db2.gz MNLNFBHUHGIYTK-UHYCVJNDSA-N 0 1 438.576 2.900 40 0 IFABMN CCn1nccc1C(=O)N1CCc2nc([C@@H]3CCC[N@H+]3C3CCC(C)CC3)[n-]c(=O)c2C1 ZINC000019524161 556781643 /nfs/dbraw/zinc/78/16/43/556781643.db2.gz MNLNFBHUHGIYTK-UHYCVJNDSA-N 0 1 438.576 2.900 40 0 IFABMN COc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4cnccn4)n3)C2)cc(OC)c1OC ZINC000019549749 556794715 /nfs/dbraw/zinc/79/47/15/556794715.db2.gz BLMALLFRWDGVAD-MRXNPFEDSA-N 0 1 437.500 2.632 40 0 IFABMN COc1cc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4cnccn4)n3)C2)cc(OC)c1OC ZINC000019549749 556794718 /nfs/dbraw/zinc/79/47/18/556794718.db2.gz BLMALLFRWDGVAD-MRXNPFEDSA-N 0 1 437.500 2.632 40 0 IFABMN COc1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4cnccn4)n3)C2)cc(OC)c1OC ZINC000019549751 556794783 /nfs/dbraw/zinc/79/47/83/556794783.db2.gz BLMALLFRWDGVAD-INIZCTEOSA-N 0 1 437.500 2.632 40 0 IFABMN COc1cc(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4cnccn4)n3)C2)cc(OC)c1OC ZINC000019549751 556794785 /nfs/dbraw/zinc/79/47/85/556794785.db2.gz BLMALLFRWDGVAD-INIZCTEOSA-N 0 1 437.500 2.632 40 0 IFABMN Cc1nonc1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019558780 556800757 /nfs/dbraw/zinc/80/07/57/556800757.db2.gz PIWWKTGLJZCROF-GOSISDBHSA-N 0 1 426.521 2.932 40 0 IFABMN Cc1nonc1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)C[N@H+](C1CCCCC1)CC2 ZINC000019558780 556800761 /nfs/dbraw/zinc/80/07/61/556800761.db2.gz PIWWKTGLJZCROF-GOSISDBHSA-N 0 1 426.521 2.932 40 0 IFABMN COc1cccc(CN2CCC[C@@H](c3cc(C(=O)N4CCC(O)CC4)on3)C2)c1OC ZINC000019567807 556807755 /nfs/dbraw/zinc/80/77/55/556807755.db2.gz ZBCCSNWSSVOMFL-MRXNPFEDSA-N 0 1 429.517 2.668 40 0 IFABMN COCCc1nnc(NC(=O)c2cc(C3CCN(C(=O)C4CCCC4)CC3)no2)s1 ZINC000019593886 556830120 /nfs/dbraw/zinc/83/01/20/556830120.db2.gz VJXTVFLHQLGXCT-UHFFFAOYSA-N 0 1 433.534 2.864 40 0 IFABMN COc1ccccc1CN1C(=O)CCc2c(C)nc([C@@H]3CCCN3C(=O)c3ccn[nH]3)nc21 ZINC000019695766 556852451 /nfs/dbraw/zinc/85/24/51/556852451.db2.gz OZOMLWGWQFPLHV-IBGZPJMESA-N 0 1 446.511 2.973 40 0 IFABMN CNc1nc([C@H]2CCCN(C)C2)nc2c1CCN(C(=O)C1(c3ccccc3)CCOCC1)C2 ZINC000019708785 556870214 /nfs/dbraw/zinc/87/02/14/556870214.db2.gz JKNJINJWAWHBEA-IBGZPJMESA-N 0 1 449.599 2.961 40 0 IFABMN CCN(CC)Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccnc2N3CC)o1 ZINC000072347109 556918376 /nfs/dbraw/zinc/91/83/76/556918376.db2.gz QKNUOIXZSUGFSB-UHFFFAOYSA-N 0 1 425.533 2.719 40 0 IFABMN CNc1nc([C@@H]2CCCN(C)C2)nc2c1CCN(C(=O)c1cccc(N3CCCC3=O)c1)C2 ZINC000072376526 556955158 /nfs/dbraw/zinc/95/51/58/556955158.db2.gz ADMLNUWZEDNBNH-GOSISDBHSA-N 0 1 448.571 2.653 40 0 IFABMN COc1cc(CN2CCC(c3nnsc3-c3cc(C)no3)CC2)ccc1OCC(N)=O ZINC000072392662 556964009 /nfs/dbraw/zinc/96/40/09/556964009.db2.gz VXFLPMRRMLZNSH-UHFFFAOYSA-N 0 1 443.529 2.754 40 0 IFABMN Cc1cc(CN2CCc3nc(C4CCN(C(=O)[C@H]5CCCO5)CC4)[nH]c(=O)c3C2)cs1 ZINC000072398976 556971253 /nfs/dbraw/zinc/97/12/53/556971253.db2.gz LQZSTGWFTIEAIT-HXUWFJFHSA-N 0 1 442.585 2.583 40 0 IFABMN O=C(Cc1ccccn1)NC[C@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3CN12 ZINC000585110220 557043376 /nfs/dbraw/zinc/04/33/76/557043376.db2.gz YGHMNTKMCVAUNJ-PKTZIBPZSA-N 0 1 441.535 2.829 40 0 IFABMN COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccco4)CC3)O2)c1 ZINC000096036627 557163770 /nfs/dbraw/zinc/16/37/70/557163770.db2.gz DOXKLGJKKQPDHB-OAQYLSRUSA-N 0 1 436.512 2.691 40 0 IFABMN CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3cccnc3)cn21 ZINC000096156799 557182031 /nfs/dbraw/zinc/18/20/31/557182031.db2.gz OYHADKCVMADNJZ-JOCHJYFZSA-N 0 1 447.587 2.574 40 0 IFABMN CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccncc3)cn21 ZINC000096156813 557182244 /nfs/dbraw/zinc/18/22/44/557182244.db2.gz ICEBMFORFHMYJE-JOCHJYFZSA-N 0 1 447.587 2.574 40 0 IFABMN COc1ccc(-c2nc([C@H]3CC[C@H](CNC(=O)CN4CCCC4)CC3)[nH]c2C(N)=O)cc1 ZINC000100687900 557269648 /nfs/dbraw/zinc/26/96/48/557269648.db2.gz VTYIZVMTKNVBSO-MAEOIBBWSA-N 0 1 439.560 2.670 40 0 IFABMN Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1N1CCCCS1(=O)=O ZINC000222578679 557355468 /nfs/dbraw/zinc/35/54/68/557355468.db2.gz LAWQDBNVAKYTKG-UHFFFAOYSA-N 0 1 442.585 2.929 40 0 IFABMN O=C(Nc1nnc(S(=O)(=O)NCc2ccccn2)s1)c1ccc(Cl)cc1Cl ZINC000223258607 557451999 /nfs/dbraw/zinc/45/19/99/557451999.db2.gz WXPAIAYMNNIIBH-UHFFFAOYSA-N 0 1 444.325 2.971 40 0 IFABMN COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cc(C)c(OC)cc1C ZINC000223375031 557464210 /nfs/dbraw/zinc/46/42/10/557464210.db2.gz NKLVPGCSFRPYJG-UHFFFAOYSA-N 0 1 442.559 2.808 40 0 IFABMN CCN1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3ccc(C)cc3[nH]c2=O)CC1 ZINC000019527968 557501777 /nfs/dbraw/zinc/50/17/77/557501777.db2.gz XSZYFOSNWMONJW-QHCPKHFHSA-N 0 1 443.555 2.598 40 0 IFABMN CCN1CCN([C@@H](c2nnnn2C2CCCC2)c2cc3c(C)ccc(C)c3[nH]c2=O)CC1 ZINC000019527911 557501804 /nfs/dbraw/zinc/50/18/04/557501804.db2.gz VDPCWZLSNJILII-JOCHJYFZSA-N 0 1 435.576 2.973 40 0 IFABMN CCN1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cccc(C)c3[nH]c2=O)CC1 ZINC000019826327 557508844 /nfs/dbraw/zinc/50/88/44/557508844.db2.gz SGWOYAKREXNCGQ-HSZRJFAPSA-N 0 1 443.555 2.598 40 0 aggregator IFABMN COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)c1 ZINC000223830807 557518094 /nfs/dbraw/zinc/51/80/94/557518094.db2.gz KFJOZQAHTBAKMS-UHFFFAOYSA-N 0 1 441.845 2.501 40 0 IFABMN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1 ZINC000223843196 557519595 /nfs/dbraw/zinc/51/95/95/557519595.db2.gz JPITZYJUWOWGDR-UHFFFAOYSA-N 0 1 441.845 2.501 40 0 IFABMN Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000224831522 557656441 /nfs/dbraw/zinc/65/64/41/557656441.db2.gz CYNOSURXWZTOLB-UHFFFAOYSA-N 0 1 432.527 2.765 40 0 IFABMN COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225202175 557699686 /nfs/dbraw/zinc/69/96/86/557699686.db2.gz VSHOHEOMNNCLII-CYBMUJFWSA-N 0 1 448.526 2.545 40 0 IFABMN Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000225776805 557776329 /nfs/dbraw/zinc/77/63/29/557776329.db2.gz PBGKHZCPSFXJMF-UHFFFAOYSA-N 0 1 432.527 2.765 40 0 IFABMN O=C(C[C@@H]1CCCN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1)NCC1CCOCC1 ZINC000257230508 568679070 /nfs/dbraw/zinc/67/90/70/568679070.db2.gz GCQHWFIOWOITAF-KRWDZBQOSA-N 0 1 430.524 2.806 40 0 IFABMN COc1cc(C)c(S(=O)(=O)N2CC[C@@H](c3[nH]ncc3-c3ccnc(N)c3)C2)cc1C ZINC000257237342 568682428 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ZINC000257244262 568685848 /nfs/dbraw/zinc/68/58/48/568685848.db2.gz IKPIJKJRTVWLSF-LJQANCHMSA-N 0 1 445.907 2.993 40 0 IFABMN NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)CCCc3nc4ccc(F)cc4[nH]3)C[C@H]2O)c1 ZINC000257273724 568699560 /nfs/dbraw/zinc/69/95/60/568699560.db2.gz NHWZUSVRNSYTRH-NHCUHLMSSA-N 0 1 449.486 2.523 40 0 IFABMN C[C@@]1(C(=O)NCC2CCOCC2)CCCN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1 ZINC000257318383 568719320 /nfs/dbraw/zinc/71/93/20/568719320.db2.gz VNRGNZOMLRKLIF-HSZRJFAPSA-N 0 1 430.524 2.806 40 0 IFABMN CCc1ccc(CN2CC[C@@]3(C2)CN(CCOC)S(=O)(=O)c2ccccc2O3)cc1 ZINC000306123452 568762720 /nfs/dbraw/zinc/76/27/20/568762720.db2.gz ANMWMROJZISIIL-HSZRJFAPSA-N 0 1 430.570 2.923 40 0 IFABMN COCCN1C[C@]2(CCN(Cc3cc(C)cc(C)c3)C2)Oc2ccccc2S1(=O)=O ZINC000306126519 568764150 /nfs/dbraw/zinc/76/41/50/568764150.db2.gz DYDAJRIKQWUDMM-HSZRJFAPSA-N 0 1 430.570 2.978 40 0 IFABMN Cc1ccc(CN2CCc3nc4n(c(=O)c3C2)CC[C@@]42CCN(C(=O)NC(C)C)C2)s1 ZINC000306135040 568768812 /nfs/dbraw/zinc/76/88/12/568768812.db2.gz OFTZMOCTBFRYSX-HSZRJFAPSA-N 0 1 441.601 2.637 40 0 IFABMN COc1ccc(CN2CCO[C@@]3(CN(Cc4cccnc4)C[C@H]3c3cccnc3)C2=O)cc1 ZINC000306137800 568770237 /nfs/dbraw/zinc/77/02/37/568770237.db2.gz RGQIHTFQPWTALQ-AZGAKELHSA-N 0 1 444.535 2.882 40 0 IFABMN O=C(NC[C@@H]1CC[C@]2(COCCN(Cc3c[nH]c4ccc(F)cc34)C2)O1)c1cccnc1 ZINC000306138342 568770361 /nfs/dbraw/zinc/77/03/61/568770361.db2.gz RVFKEFGKCGWNJA-RDPSFJRHSA-N 0 1 438.503 2.882 40 0 IFABMN COc1ccc(CN2CCO[C@@]3(CN(Cc4ccccn4)C[C@@H]3c3cccnc3)C2=O)cc1 ZINC000306138709 568770664 /nfs/dbraw/zinc/77/06/64/568770664.db2.gz SEWGFURLIKUMSB-AOYPEHQESA-N 0 1 444.535 2.882 40 0 IFABMN COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc(OC)c1OC ZINC000010004273 569220806 /nfs/dbraw/zinc/22/08/06/569220806.db2.gz OSRANKCEJFGDOE-UHFFFAOYSA-N 0 1 444.557 2.591 40 0 IFABMN C[C@@H]1Cc2cc([C@@H](O)CN3CCC(O)(c4ccccc4F)CC3)ccc2N1S(C)(=O)=O ZINC000019497851 569226815 /nfs/dbraw/zinc/22/68/15/569226815.db2.gz FJAINDJNBOOAJE-ZHRRBRCNSA-N 0 1 448.560 2.553 40 0 IFABMN Cc1nc([C@@H]2CCN(C(=O)CN3CCCC3)C2)nc2c1CCC(=O)N2CCc1ccccc1 ZINC000019738887 569236214 /nfs/dbraw/zinc/23/62/14/569236214.db2.gz YRHRNYRCOGPMKR-OAQYLSRUSA-N 0 1 447.583 2.719 40 0 IFABMN COc1ccccc1S(=O)(=O)N1CCC(c2cc(Nc3cnccn3)cc(C)n2)CC1 ZINC000585176601 569584824 /nfs/dbraw/zinc/58/48/24/569584824.db2.gz IYBVFAJKDYQTFQ-UHFFFAOYSA-N 0 1 439.541 3.501 40 0 IFABMN COC(=O)c1ccc2[nH]c(CO[C@H]3C[N@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)nc2c1 ZINC000096112370 291344198 /nfs/dbraw/zinc/34/41/98/291344198.db2.gz LUVDZNRGACZYON-APWZRJJASA-N 0 1 427.432 2.787 40 0 biogenic,in-vitro IFABMN COC(=O)c1ccc2[nH]c(CO[C@H]3C[N@@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)nc2c1 ZINC000096112370 291344200 /nfs/dbraw/zinc/34/42/00/291344200.db2.gz LUVDZNRGACZYON-APWZRJJASA-N 0 1 427.432 2.787 40 0 biogenic,in-vitro IFABMN CN1C[C@H](NCc2nccs2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O ZINC000096113511 291343602 /nfs/dbraw/zinc/34/36/02/291343602.db2.gz JKCUQQCUFIGHOH-CRAIPNDOSA-N 0 1 436.528 2.845 40 0 biogenic,in-vitro IFABMN Cc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000022607777 526963838 /nfs/dbraw/zinc/96/38/38/526963838.db2.gz MZFWDOJAVRNBMJ-UHFFFAOYSA-N 0 1 445.571 2.848 40 0 IFABMN O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(Cc3ccccc3)CC2)[C@H]1O ZINC000012483490 527393725 /nfs/dbraw/zinc/39/37/25/527393725.db2.gz VKLCWLNJXNQWEQ-ZSXJVMONSA-N 0 1 437.540 2.616 40 0 biogenic,in-vitro IFABMN Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000009935242 556318655 /nfs/dbraw/zinc/31/86/55/556318655.db2.gz ISXDPHBPGOXCEY-UHFFFAOYSA-N 0 1 433.501 2.805 40 0 IFABMN COc1ccc2c(c1)C=C(CN1CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC1)CO2 ZINC000012089477 556402060 /nfs/dbraw/zinc/40/20/60/556402060.db2.gz AKLCFQROMBHAMD-QHCPKHFHSA-N 0 1 441.553 2.913 40 0 IFABMN O=C(CC1CCCCC1)N1CCc2nc([C@@H]3CCC[N@@H+]3C3CCOCC3)[n-]c(=O)c2C1 ZINC000019014774 556692076 /nfs/dbraw/zinc/69/20/76/556692076.db2.gz ZEDIOPUVMKGKSO-NRFANRHFSA-N 0 1 428.577 2.941 40 0 IFABMN O=C(CC1CCCCC1)N1CCc2nc([C@@H]3CCC[N@H+]3C3CCOCC3)[n-]c(=O)c2C1 ZINC000019014774 556692078 /nfs/dbraw/zinc/69/20/78/556692078.db2.gz ZEDIOPUVMKGKSO-NRFANRHFSA-N 0 1 428.577 2.941 40 0 IFABMN Cc1ccc(C)c(N2CCN(C[C@@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)c1 ZINC000019133750 556704991 /nfs/dbraw/zinc/70/49/91/556704991.db2.gz XHOPQJINLZWVMW-YADARESESA-N 0 1 443.613 2.870 40 0 IFABMN Cc1ccc(C)c(N2CCN(C[C@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)c1 ZINC000019133743 556705115 /nfs/dbraw/zinc/70/51/15/556705115.db2.gz XHOPQJINLZWVMW-CYFREDJKSA-N 0 1 443.613 2.870 40 0 IFABMN COc1ccc(C(=O)NC2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)c(OC)c1 ZINC000019288992 556729109 /nfs/dbraw/zinc/72/91/09/556729109.db2.gz YGUDQCSEKISTDP-UHFFFAOYSA-N 0 1 435.528 2.894 40 0 IFABMN Clc1ccccc1OCCCN1CCN(Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000019368118 556746432 /nfs/dbraw/zinc/74/64/32/556746432.db2.gz CMEHJISOJHBCTG-UHFFFAOYSA-N 0 1 431.968 2.553 40 0 IFABMN CCC(CC)[N@H+]1CCc2nc3cc(C4CCN(C(=O)[C@@H]5CCCO5)CC4)[n-]n3c(=O)c2C1 ZINC000019500289 556772432 /nfs/dbraw/zinc/77/24/32/556772432.db2.gz NANLFMZODHDAPE-NRFANRHFSA-N 0 1 441.576 2.867 40 0 IFABMN CCc1cc(C(=O)N2CCC(c3cc4nc5c(c(=O)n4[n-]3)C[N@H+](C(C)C)CC5)CC2)on1 ZINC000019522717 556780154 /nfs/dbraw/zinc/78/01/54/556780154.db2.gz TWTSRPPSEWCBRT-UHFFFAOYSA-N 0 1 438.532 2.772 40 0 IFABMN CCn1nccc1C(=O)N1CCc2nc([C@@H]3CCC[N@@H+]3C[C@H]3CC=CCC3)[n-]c(=O)c2C1 ZINC000019524165 556781604 /nfs/dbraw/zinc/78/16/04/556781604.db2.gz QWPHMSAXUAZNNC-PXNSSMCTSA-N 0 1 436.560 2.678 40 0 IFABMN CCn1nccc1C(=O)N1CCc2nc([C@@H]3CCC[N@H+]3C[C@H]3CC=CCC3)[n-]c(=O)c2C1 ZINC000019524165 556781608 /nfs/dbraw/zinc/78/16/08/556781608.db2.gz QWPHMSAXUAZNNC-PXNSSMCTSA-N 0 1 436.560 2.678 40 0 IFABMN Cc1nn(CC(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)C[N@H+](C(C)C)CC3)c(C)c1C ZINC000019556496 556798955 /nfs/dbraw/zinc/79/89/55/556798955.db2.gz GCPCWQADSIUDMA-HXUWFJFHSA-N 0 1 426.565 2.824 40 0 IFABMN Cc1nn(CC(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)C[N@@H+](C(C)C)CC3)c(C)c1C ZINC000019556496 556798956 /nfs/dbraw/zinc/79/89/56/556798956.db2.gz GCPCWQADSIUDMA-HXUWFJFHSA-N 0 1 426.565 2.824 40 0 IFABMN COc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4c(c3)OCCO4)CC1)O2 ZINC000019562223 556803888 /nfs/dbraw/zinc/80/38/88/556803888.db2.gz OQYZYEIZSYRAIV-WOJBJXKFSA-N 0 1 427.497 2.851 40 0 IFABMN Cc1nc([C@H]2CCCN2C(=O)CN(C)C)nc2c1CCC(=O)N2CCCc1ccccc1 ZINC000019696004 556853047 /nfs/dbraw/zinc/85/30/47/556853047.db2.gz GDNSNXGVOUIBTG-OAQYLSRUSA-N 0 1 435.572 2.922 40 0 IFABMN CNc1nc([C@@H]2CCCN(C)C2)nc2c1CN(C(=O)CCN(C)c1cccc(F)c1)CC2 ZINC000019710240 556872313 /nfs/dbraw/zinc/87/23/13/556872313.db2.gz XXQZNDICBYPRPL-QGZVFWFLSA-N 0 1 440.567 2.878 40 0 IFABMN CC(=O)N1CCc2nc([C@@H]3CCCN(C)C3)nc(NCCOc3ccc(F)cc3)c2C1 ZINC000019711294 556875570 /nfs/dbraw/zinc/87/55/70/556875570.db2.gz MIRYUCQJDMEWRS-QGZVFWFLSA-N 0 1 427.524 2.820 40 0 IFABMN Nc1[nH]nc2nc([C@H]3CCCN(C(=O)CN4CCCCCC4=O)C3)cc(C(F)(F)F)c12 ZINC000019742172 556885986 /nfs/dbraw/zinc/88/59/86/556885986.db2.gz IPQDRVJALJQPHC-LBPRGKRZSA-N 0 1 438.454 2.668 40 0 IFABMN Cn1c(=O)c2ccc([C@@H]3CCCN(Cc4ccccn4)C3)nc2n(Cc2ccccc2)c1=O ZINC000019743063 556887032 /nfs/dbraw/zinc/88/70/32/556887032.db2.gz YZEFQROFEDUXEX-HXUWFJFHSA-N 0 1 441.535 2.918 40 0 IFABMN COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@H]3C(=O)N1CCN(C(C)C)CC1)NC2=O ZINC000072339177 556911432 /nfs/dbraw/zinc/91/14/32/556911432.db2.gz FFOCZTRFLMQFOT-RFVJQGCGSA-N 0 1 427.545 2.503 40 0 IFABMN CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)COc2ccccn2)C1 ZINC000072344823 556915632 /nfs/dbraw/zinc/91/56/32/556915632.db2.gz ZUCDHOUOHXLPTH-LJQANCHMSA-N 0 1 433.512 2.862 40 0 IFABMN COc1cccc(CN2CCC(c3nnc([C@@H]4CCCCN4S(C)(=O)=O)o3)CC2)c1 ZINC000072344915 556916013 /nfs/dbraw/zinc/91/60/13/556916013.db2.gz NOBZVMYIAFMKCL-IBGZPJMESA-N 0 1 434.562 2.944 40 0 IFABMN COc1ccccc1CN1CCC(c2nnc([C@@H]3CCCCN3S(C)(=O)=O)o2)CC1 ZINC000072344917 556916073 /nfs/dbraw/zinc/91/60/73/556916073.db2.gz BVRUMFYPWRUDJN-SFHVURJKSA-N 0 1 434.562 2.944 40 0 IFABMN Cc1cc(Cc2ccccc2)cc([C@@H]2CCCN(CC(=O)N3CCC(C(N)=O)CC3)C2)n1 ZINC000072353924 556928673 /nfs/dbraw/zinc/92/86/73/556928673.db2.gz XWCBYFGUHZEKEL-HSZRJFAPSA-N 0 1 434.584 2.884 40 0 IFABMN CC(C)c1ccc(OCCc2cc([C@@H]3CCN(S(=O)(=O)N4CCOCC4)C3)n[nH]2)cc1 ZINC000072371313 556938223 /nfs/dbraw/zinc/93/82/23/556938223.db2.gz JAQWLGWDNQRBEK-LJQANCHMSA-N 0 1 448.589 2.521 40 0 IFABMN CC(=O)N1CCC(C(=O)N2CC[C@@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)CC1 ZINC000072371570 556939477 /nfs/dbraw/zinc/93/94/77/556939477.db2.gz PZMZFUBBMOWTQT-GOSISDBHSA-N 0 1 428.508 2.745 40 0 IFABMN O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1nnc(CCN2CCc3ccccc3C2)s1 ZINC000072391482 556962083 /nfs/dbraw/zinc/96/20/83/556962083.db2.gz BSOVVHDCRGFQGX-LJQANCHMSA-N 0 1 449.536 2.867 40 0 IFABMN Cc1ccc(OC[C@]2(O)CCCN(CC(=O)NCc3cccc4c3OCO4)CC2)cc1 ZINC000585271490 557213422 /nfs/dbraw/zinc/21/34/22/557213422.db2.gz AGQKLWVFYHKFQL-DEOSSOPVSA-N 0 1 426.513 2.636 40 0 IFABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1 ZINC000057316182 557246324 /nfs/dbraw/zinc/24/63/24/557246324.db2.gz BNGXXUPXBLFMIF-UHFFFAOYSA-N 0 1 440.569 2.969 40 0 IFABMN CCc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000220293002 557290617 /nfs/dbraw/zinc/29/06/17/557290617.db2.gz LLPKJOPQOWKLEZ-GOSISDBHSA-N 0 1 444.601 2.794 40 0 IFABMN Cc1cccc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000113955503 557381402 /nfs/dbraw/zinc/38/14/02/557381402.db2.gz DNSUBGJLKQHUCR-UHFFFAOYSA-N 0 1 444.601 2.932 40 0 IFABMN COC(=O)Cc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O ZINC000013639842 557384894 /nfs/dbraw/zinc/38/48/94/557384894.db2.gz MAEJTWXLPYFVJP-UHFFFAOYSA-N 0 1 432.524 2.705 40 0 IFABMN COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 ZINC000223142543 557438350 /nfs/dbraw/zinc/43/83/50/557438350.db2.gz ULBWBSDHVHPZQH-UHFFFAOYSA-N 0 1 449.348 2.654 40 0 IFABMN COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000223354833 557461621 /nfs/dbraw/zinc/46/16/21/557461621.db2.gz XCMGERHAQJQUIW-UHFFFAOYSA-N 0 1 432.527 2.628 40 0 IFABMN CCN1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000019826087 557508741 /nfs/dbraw/zinc/50/87/41/557508741.db2.gz JUYILWHMBYOTDF-HSZRJFAPSA-N 0 1 443.555 2.598 40 0 IFABMN COC(=O)c1cc(NC(=S)NC2CCN(Cc3ccccn3)CC2)cc(C(=O)OC)c1 ZINC000225232433 557703129 /nfs/dbraw/zinc/70/31/29/557703129.db2.gz OPTPLTQGIJKDAJ-UHFFFAOYSA-N 0 1 442.541 2.606 40 0 IFABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCN(C)c2ccccc2)s1 ZINC000225278382 557708157 /nfs/dbraw/zinc/70/81/57/557708157.db2.gz VGFMMQYUZZQCLR-UHFFFAOYSA-N 0 1 431.543 2.514 40 0 IFABMN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(F)c(C)c1 ZINC000225605677 557750435 /nfs/dbraw/zinc/75/04/35/557750435.db2.gz UGXMGMIKYXGUII-UHFFFAOYSA-N 0 1 428.507 2.728 40 0 IFABMN CCn1c2ccc(S(=O)(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2sc1=O ZINC000225698308 557766014 /nfs/dbraw/zinc/76/60/14/557766014.db2.gz AONSOTLQLDNAOF-UHFFFAOYSA-N 0 1 432.571 2.636 40 0 IFABMN COc1ccc2c3c1O[C@]1(C)[C@@H](OC(C)=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@]314 ZINC000253504242 560038396 /nfs/dbraw/zinc/03/83/96/560038396.db2.gz DOUIIQXGCWGWBD-DPDIENECSA-N 0 1 434.330 2.980 40 0 biogenic,in-vitro IFABMN COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCn1cnnc1 ZINC000585270032 568616919 /nfs/dbraw/zinc/61/69/19/568616919.db2.gz APYOQDFPZSEQMD-XMMPIXPASA-N 0 1 438.528 2.772 40 0 IFABMN O=C(c1cn[nH]c1[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCCCC1 ZINC000257295225 568709007 /nfs/dbraw/zinc/70/90/07/568709007.db2.gz QXMXPQJHXSEIMN-CQSZACIVSA-N 0 1 438.500 2.882 40 0 IFABMN O=C(CCn1cccn1)N1CCO[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 ZINC000257299389 568711191 /nfs/dbraw/zinc/71/11/91/568711191.db2.gz RPVYHOBJTQFQQF-HXUWFJFHSA-N 0 1 429.908 2.871 40 0 IFABMN CCc1nnc([N-]c2cccc([C@H]3CN(C(=O)C[NH+]4CCC(C)CC4)CCO3)n2)s1 ZINC000257335966 568726721 /nfs/dbraw/zinc/72/67/21/568726721.db2.gz YMPLWGLRCHNXHY-QGZVFWFLSA-N 0 1 430.578 2.871 40 0 IFABMN Cc1ccccc1CNc1cc(-c2cn[nH]c2[C@@H]2CCN(S(=O)(=O)N(C)C)C2)ccn1 ZINC000257344969 568730856 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IFABMN Cc1nc([C@@H]2CCN(C(=O)CN3CCCC3)C2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019738885 569236136 /nfs/dbraw/zinc/23/61/36/569236136.db2.gz QWWWFWYYZROPRB-HXUWFJFHSA-N 0 1 433.556 2.676 40 0 IFABMN COCCN1CC=CCC2(CCN(CC(=O)N(Cc3ccccc3)C(C)C)CC2)C1=O ZINC000019742691 569236772 /nfs/dbraw/zinc/23/67/72/569236772.db2.gz QEPJRFRIVWXJIC-UHFFFAOYSA-N 0 1 427.589 2.941 40 0 IFABMN CCCS(=O)(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C ZINC000008635350 291342253 /nfs/dbraw/zinc/34/22/53/291342253.db2.gz MMNDYWSHYYHWJA-TYPHKJRUSA-N 0 1 445.633 2.660 40 0 biogenic,in-vitro IFABMN CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C ZINC000008635350 291342254 /nfs/dbraw/zinc/34/22/54/291342254.db2.gz MMNDYWSHYYHWJA-TYPHKJRUSA-N 0 1 445.633 2.660 40 0 biogenic,in-vitro IFABMN CCC(=O)N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccc(N3CCOCC3)nc2)C1 ZINC000012157735 521176345 /nfs/dbraw/zinc/17/63/45/521176345.db2.gz HCTHWKUFQDUHEZ-GHTZIAJQSA-N 0 1 429.590 2.854 40 0 IFABMN 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ZINC000019710313 556872428 /nfs/dbraw/zinc/87/24/28/556872428.db2.gz XDGQCUVCOUGBBT-LJQANCHMSA-N 0 1 443.617 2.648 40 0 IFABMN CNc1nc([C@@H]2CCCN(C)C2)nc2c1CN(S(=O)(=O)c1ccccc1Cl)CC2 ZINC000019710315 556872511 /nfs/dbraw/zinc/87/25/11/556872511.db2.gz PLQOEQOIIMXPMJ-CQSZACIVSA-N 0 1 435.981 2.728 40 0 IFABMN CN(C)S(=O)(=O)N1CCC(c2ccc3c(n[nH]c3NCc3ccccc3F)n2)CC1 ZINC000019745099 556891803 /nfs/dbraw/zinc/89/18/03/556891803.db2.gz PWPZCOPBAMNALO-UHFFFAOYSA-N 0 1 432.525 2.695 40 0 IFABMN COc1ccc2c(c1)C(=O)N[C@]1(CN(Cc3cccc(Cl)c3)C[C@@H]1C(=O)N(C)C)CC2 ZINC000072334390 556906938 /nfs/dbraw/zinc/90/69/38/556906938.db2.gz GMTUYUANCRXYGZ-QPPBQGQZSA-N 0 1 441.959 2.984 40 0 IFABMN COc1cc(CN2CCC[C@@H]2c2cccc(Nc3cnccn3)n2)ccc1OCC(N)=O ZINC000072375745 556952527 /nfs/dbraw/zinc/95/25/27/556952527.db2.gz AITRRPKHOZLHJR-GOSISDBHSA-N 0 1 434.500 2.825 40 0 IFABMN O=C(c1ccc(=O)[nH]n1)N1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 ZINC000072380198 556957859 /nfs/dbraw/zinc/95/78/59/556957859.db2.gz ZMHFUFCPSMSHHW-CYBMUJFWSA-N 0 1 447.417 2.763 40 0 IFABMN CN(Cc1cccnc1)C[C@H]1CC2(CO1)CCN(S(=O)(=O)Cc1ccccc1)CC2 ZINC000585104918 557037983 /nfs/dbraw/zinc/03/79/83/557037983.db2.gz XFWYNMIKMWUFLC-JOCHJYFZSA-N 0 1 429.586 2.915 40 0 IFABMN CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)c1ccon1 ZINC000585262427 557201944 /nfs/dbraw/zinc/20/19/44/557201944.db2.gz BESDTPJLXBKNRW-CZYKHXBRSA-N 0 1 425.460 2.625 40 0 IFABMN O=C(C1CCC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[n-]2)C[N@@H+](Cc2ccncc2)CC4)C1 ZINC000100233676 557250522 /nfs/dbraw/zinc/25/05/22/557250522.db2.gz NYXKCPZSJKZSBH-IBGZPJMESA-N 0 1 446.555 2.894 40 0 IFABMN CCN1CCN([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)c2ccc(Cl)cc2)CC1 ZINC000022929677 557273858 /nfs/dbraw/zinc/27/38/58/557273858.db2.gz QTASYEJHAMFAKO-NRFANRHFSA-N 0 1 440.935 2.830 40 0 IFABMN CC[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000113945820 557380375 /nfs/dbraw/zinc/38/03/75/557380375.db2.gz FCZBKOSKHOLDDI-NRFANRHFSA-N 0 1 430.574 2.622 40 0 IFABMN CC[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000113949796 557381145 /nfs/dbraw/zinc/38/11/45/557381145.db2.gz TUGWHHOUZAJCEB-JOCHJYFZSA-N 0 1 444.601 2.930 40 0 IFABMN CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C3(C(=O)OCC)CC3)cc2)c1 ZINC000223017067 557415814 /nfs/dbraw/zinc/41/58/14/557415814.db2.gz KAFHFXIVYHBGGT-UHFFFAOYSA-N 0 1 446.525 2.840 40 0 IFABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000026117290 557448541 /nfs/dbraw/zinc/44/85/41/557448541.db2.gz PKQKQNSMLKLCEP-UHFFFAOYSA-N 0 1 436.555 2.999 40 0 IFABMN CCN1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc3cc(C)ccc3[nH]c2=O)CC1 ZINC000019826082 557508734 /nfs/dbraw/zinc/50/87/34/557508734.db2.gz JUYILWHMBYOTDF-QHCPKHFHSA-N 0 1 443.555 2.598 40 0 IFABMN CCCN1CCN([C@H](c2nnnn2C(C)(C)C)c2cc3cc(CC)ccc3[nH]c2=O)CC1 ZINC000019972932 557511401 /nfs/dbraw/zinc/51/14/01/557511401.db2.gz CDJVAZWYFANRQX-NRFANRHFSA-N 0 1 437.592 2.949 40 0 IFABMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)COc3ccccc3)s2)c1 ZINC000224115675 557563320 /nfs/dbraw/zinc/56/33/20/557563320.db2.gz SICFXMFFXARZFA-AWEZNQCLSA-N 0 1 432.527 2.845 40 0 IFABMN O=C(Nc1nnc(S(=O)(=O)NCCOc2ccc(Cl)cc2)s1)c1ccccc1 ZINC000225113653 557688752 /nfs/dbraw/zinc/68/87/52/557688752.db2.gz PHPCGSBYLGZOSJ-UHFFFAOYSA-N 0 1 438.918 2.801 40 0 IFABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCOCc2ccccc2)s1 ZINC000225147074 557692424 /nfs/dbraw/zinc/69/24/24/557692424.db2.gz BRCAQRGYLMTGRL-UHFFFAOYSA-N 0 1 432.527 2.594 40 0 IFABMN CC(C)N1CCN(C(=O)C[C@H]2CCCN(C(=O)CCc3nc4cc(F)ccc4[nH]3)C2)CC1 ZINC000257206331 568667975 /nfs/dbraw/zinc/66/79/75/568667975.db2.gz BCXCWSMBFBYRFO-GOSISDBHSA-N 0 1 443.567 2.816 40 0 IFABMN Cc1cccc(NC(=O)CCCC(=O)N2CC[C@@H](c3[nH]ncc3-c3ccnc(N)c3)C2)n1 ZINC000257207853 568668648 /nfs/dbraw/zinc/66/86/48/568668648.db2.gz BJPMLFNORWFMLV-QGZVFWFLSA-N 0 1 433.516 2.882 40 0 IFABMN Cn1nc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)cc1CCOc1cccc(C(F)(F)F)c1 ZINC000257227592 568677903 /nfs/dbraw/zinc/67/79/03/568677903.db2.gz FQAMCTRKJRKURO-IBGZPJMESA-N 0 1 449.433 2.997 40 0 IFABMN COc1ccc(NC(C)=O)c(NC(=O)CN2C[C@H]3[C@@H](C2)CCC[C@@H]3Cc2cnccn2)c1 ZINC000257231012 568679384 /nfs/dbraw/zinc/67/93/84/568679384.db2.gz GEUWWBOVUXGNOK-DBXWQHBBSA-N 0 1 437.544 2.973 40 0 IFABMN CN(C(=O)c1cn[nH]c1C1CCN(C(=O)COc2ccccn2)CC1)C1CCCCC1 ZINC000257244235 568685869 /nfs/dbraw/zinc/68/58/69/568685869.db2.gz IKLRVHLENAYAFA-UHFFFAOYSA-N 0 1 425.533 2.994 40 0 IFABMN Cc1nonc1CC(=O)N1CCO[C@@H](c2cc(CCOc3ccc(C(C)C)cc3)[nH]n2)C1 ZINC000257248292 568687439 /nfs/dbraw/zinc/68/74/39/568687439.db2.gz JCZJFZJTNLKGHW-JOCHJYFZSA-N 0 1 439.516 2.989 40 0 IFABMN Cc1noc(CCC(=O)N2CCO[C@@H](c3cc(CCOc4cccc(Cl)c4)[nH]n3)C2)n1 ZINC000257250589 568688693 /nfs/dbraw/zinc/68/86/93/568688693.db2.gz JNEHSQADVCGKKT-LJQANCHMSA-N 0 1 445.907 2.909 40 0 IFABMN Cc1nonc1CC(=O)N1CCO[C@@H](c2cc(CCOc3ccccc3Cl)[nH]n2)C1 ZINC000257266334 568695960 /nfs/dbraw/zinc/69/59/60/568695960.db2.gz MCOHEGDFZWAXTN-LJQANCHMSA-N 0 1 431.880 2.519 40 0 IFABMN Cc1noc(CCC(=O)N2CCO[C@H](c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1 ZINC000257321015 568720551 /nfs/dbraw/zinc/72/05/51/568720551.db2.gz VZRUACYVXXHTHK-IBGZPJMESA-N 0 1 445.907 2.909 40 0 IFABMN O=C(CN1CCC2(CO[C@H](Cc3ccccn3)C2)CC1)NCCc1nc2ccccc2[nH]1 ZINC000257335625 568726906 /nfs/dbraw/zinc/72/69/06/568726906.db2.gz YLCLXZKIDCDVLO-HXUWFJFHSA-N 0 1 433.556 2.730 40 0 IFABMN CCOc1cc(C[N@H+]2CC[C@@H](Cc3nccnc3-c3ncc[nH]3)C2)ccc1OCC(=O)[O-] ZINC000257336472 568727023 /nfs/dbraw/zinc/72/70/23/568727023.db2.gz YOPWKIOGGXHEBZ-KRWDZBQOSA-N 0 1 437.500 2.793 40 0 IFABMN CCNC(=O)NC[C@@H]1CC[C@]2(COCCN(Cc3cccc(-c4ccc(F)cc4)n3)C2)O1 ZINC000306133319 568767684 /nfs/dbraw/zinc/76/76/84/568767684.db2.gz MIJADIWKIAQMDL-URXFXBBRSA-N 0 1 442.535 2.957 40 0 IFABMN CC(C)n1cc(CN2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccncc2)C3=O)cn1 ZINC000306133772 568768224 /nfs/dbraw/zinc/76/82/24/568768224.db2.gz MVQLOZSXLGNLNT-UKILVPOCSA-N 0 1 446.555 2.651 40 0 IFABMN O=C(NC[C@H]1CC[C@]2(COCCN(Cc3c[nH]c4ccc(F)cc34)C2)O1)c1cccnc1 ZINC000306138343 568770425 /nfs/dbraw/zinc/77/04/25/568770425.db2.gz RVFKEFGKCGWNJA-YKSBVNFPSA-N 0 1 438.503 2.882 40 0 IFABMN CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC)n2)c(C(=O)OCC)c1C ZINC000011712244 569224731 /nfs/dbraw/zinc/22/47/31/569224731.db2.gz DERYXQCRUTWWFU-UHFFFAOYSA-N 0 1 426.520 2.821 40 0 IFABMN CCOC(=O)c1sc(NC(=O)CSc2nc(CC)n[nH]2)c(C(=O)OCC)c1C ZINC000011712244 569224733 /nfs/dbraw/zinc/22/47/33/569224733.db2.gz DERYXQCRUTWWFU-UHFFFAOYSA-N 0 1 426.520 2.821 40 0 IFABMN CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1OCC ZINC000017319682 569225858 /nfs/dbraw/zinc/22/58/58/569225858.db2.gz REGJXDUOZVXWGH-UHFFFAOYSA-N 0 1 437.470 2.858 40 0 IFABMN O=C(N[C@@H](c1nccs1)[C@H]1CCCN(Cc2ccc(N3CCOCC3)nc2)C1)C1CC1 ZINC000019341908 569226398 /nfs/dbraw/zinc/22/63/98/569226398.db2.gz LVIWRESYCXWKIC-PZJWPPBQSA-N 0 1 441.601 2.854 40 0 IFABMN CNC(=O)c1cnc([C@H]2CCCN(C(=O)c3cc(-c4cccc(OC)c4)[nH]n3)C2)nc1C ZINC000019763661 569237971 /nfs/dbraw/zinc/23/79/71/569237971.db2.gz WXFALJIMMIQLJS-INIZCTEOSA-N 0 1 434.500 2.563 40 0 IFABMN COc1ccc(N2C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C(=O)NC2=S)cc1 ZINC000033620230 569244973 /nfs/dbraw/zinc/24/49/73/569244973.db2.gz WPEIATMHQMEDRW-LICLKQGHSA-N 0 1 434.477 2.807 40 0 IFABMN