smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Oc1ccc2c(c1)OC[C@]1(OC(C)=O)Cc3cc(OC(C)=O)c(OC(C)=O)cc3[C@H]21 ZINC000003651004 291480582 /nfs/dbraw/zinc/48/05/82/291480582.db2.gz QTWIUPRYNALMAA-BJKOFHAPSA-N 0 0 454.431 2.845 1 0 biogenic,in-vitro JFAFRN CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1 ZINC000004110417 194379058 /nfs/dbraw/zinc/37/90/58/194379058.db2.gz SFKOSZOYPSOFIF-LJQANCHMSA-N 0 0 482.581 2.900 3 0 JFAFRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000035413790 525644907 /nfs/dbraw/zinc/64/49/07/525644907.db2.gz WJHNOAYTGIKYAF-ZNMIVQPWSA-N 0 0 478.478 2.758 1 0 JFAFRN Cc1ccnc(N2CCC[C@H](C(=O)NCCN3CCN(c4cc(Cl)ccc4C)CC3)C2)n1 ZINC000065001351 525668519 /nfs/dbraw/zinc/66/85/19/525668519.db2.gz CGNFJASVCMMZIA-FQEVSTJZSA-N 0 0 457.022 2.902 1 0 JFAFRN C[C@]12C=CC(=O)OC(C)(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2C(=O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000095914137 560056044 /nfs/dbraw/zinc/05/60/44/560056044.db2.gz UGVFDWKXHZQEJI-FAUAUCFGSA-N 0 0 470.518 2.895 1 0 biogenic,in-vitro JFAFRN CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 ZINC000085594986 560064110 /nfs/dbraw/zinc/06/41/10/560064110.db2.gz QDFMIXBBGISRBI-IBGZPJMESA-N 0 0 458.507 2.998 1 0 biogenic,in-vitro JFAFRN CC(C)[C@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3c2c(ccc3[C@@H](c2c[nH]c3ccccc32)[C@H](O)CO)N1C ZINC000005733523 560202734 /nfs/dbraw/zinc/20/27/34/560202734.db2.gz NXVPLRFWXAISBZ-PUQSVSBNSA-N 0 0 490.604 2.628 1 0 in-vitro JFAFRN CCCCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O ZINC000002494423 562925560 /nfs/dbraw/zinc/92/55/60/562925560.db2.gz GGCCJIKGOPFPHN-UHFFFAOYSA-N 0 0 468.645 2.836 3 0 JFAFRN CCOCCn1cnc2sc(C(=O)Nc3nc(C)c(C(=O)OCC)s3)c(C)c2c1=O ZINC000002923283 562926081 /nfs/dbraw/zinc/92/60/81/562926081.db2.gz KXQCJACSPPSBGD-UHFFFAOYSA-N 0 0 450.542 2.997 3 0 JFAFRN CNc1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)no1 ZINC000003640122 562927497 /nfs/dbraw/zinc/92/74/97/562927497.db2.gz CGDYVPRNOHKHKT-UHFFFAOYSA-N 0 0 476.468 2.566 1 0 JFAFRN COc1cc(NC(=O)c2cccc(NC3=[NH+]CCCN3)c2)ccc1C[C@@H](NC(=O)OC(C)C)C(=O)[O-] ZINC000003950605 562930730 /nfs/dbraw/zinc/93/07/30/562930730.db2.gz QPZOEIQRDYCGMD-HXUWFJFHSA-N 0 0 497.552 2.839 1 0 JFAFRN CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC ZINC000003957857 562930890 /nfs/dbraw/zinc/93/08/90/562930890.db2.gz GHFPSJBDOMRIEH-UHFFFAOYSA-N 0 0 483.613 2.686 3 0 JFAFRN COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1 ZINC000004239103 562933091 /nfs/dbraw/zinc/93/30/91/562933091.db2.gz HRVYKDKLUAHLTF-UHFFFAOYSA-N 0 0 472.549 2.671 1 0 JFAFRN O=C(NCC(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 ZINC000004388736 562933228 /nfs/dbraw/zinc/93/32/28/562933228.db2.gz DAOSYXRDGZSNHW-OFNKIYASSA-N 0 0 471.529 2.956 3 0 JFAFRN O=C(O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CSC(=O)c1ccccc1)c1ccccc1 ZINC000004804354 562933787 /nfs/dbraw/zinc/93/37/87/562933787.db2.gz AFUDIJVTABHLBY-GUDVDZBRSA-N 0 0 470.478 2.762 1 0 JFAFRN COC(=O)C1=C(C(=O)OC)SC2(S1)C1=C(CCC1)SC(C(=O)OC)=C2C(=O)OC ZINC000006019717 562936546 /nfs/dbraw/zinc/93/65/46/562936546.db2.gz YITDUKNVNYPKSU-UHFFFAOYSA-N 0 0 458.535 2.505 1 0 JFAFRN COC(=O)CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000006551822 562937541 /nfs/dbraw/zinc/93/75/41/562937541.db2.gz ZMMUCSBWJWMTCF-UHFFFAOYSA-N 0 0 472.629 2.748 3 0 JFAFRN O=C(NCc1ccc2c(c1)OCO2)C1CCC(CNc2c(=O)c(=O)c2N2CCCCC2)CC1 ZINC000006577104 562937626 /nfs/dbraw/zinc/93/76/26/562937626.db2.gz IXORJKPTEODLHJ-UHFFFAOYSA-N 0 0 453.539 2.536 3 0 aggregator JFAFRN COc1cc(NC(=O)Cn2c3ccc(S(=O)(=O)N4CCCCCC4)cc3oc2=O)cc(OC)c1 ZINC000008586028 562940823 /nfs/dbraw/zinc/94/08/23/562940823.db2.gz NAURCZBOWCRDNX-UHFFFAOYSA-N 0 0 489.550 2.815 1 0 JFAFRN CN(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O ZINC000008598212 562944935 /nfs/dbraw/zinc/94/49/35/562944935.db2.gz RFAOKZNLMYZCJB-UHFFFAOYSA-N 0 0 463.559 2.971 1 0 JFAFRN COc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)c(OC)c1 ZINC000008600375 562945542 /nfs/dbraw/zinc/94/55/42/562945542.db2.gz KGGLPVTZGXVEDO-JOCHJYFZSA-N 0 0 475.567 2.920 1 0 JFAFRN CC(C)CN(CC(C)C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008603655 562946058 /nfs/dbraw/zinc/94/60/58/562946058.db2.gz FGTJDMPOIHCMPY-QGZVFWFLSA-N 0 0 451.589 2.673 1 0 JFAFRN CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009608171 562956669 /nfs/dbraw/zinc/95/66/69/562956669.db2.gz POYBJZPSJMEZAF-UHFFFAOYSA-N 0 0 454.618 2.707 3 0 JFAFRN O=C(/C=C/c1cccnc1)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 ZINC000011524779 562957306 /nfs/dbraw/zinc/95/73/06/562957306.db2.gz XMHCMIIVUIQFEF-NAASZUNDSA-N 0 0 473.526 2.668 1 0 JFAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cnnc(Cl)c4Cl)CC3)c(F)c2)C(=O)O1 ZINC000011525362 562957367 /nfs/dbraw/zinc/95/73/67/562957367.db2.gz MSVMVAHRWPAVST-AWEZNQCLSA-N 0 0 483.331 2.710 1 0 JFAFRN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1 ZINC000011995257 562958218 /nfs/dbraw/zinc/95/82/18/562958218.db2.gz MVQZDVXSKONAOE-MSOLQXFVSA-N 0 0 476.624 2.723 1 0 JFAFRN Nc1ncnc2cc(CN3CCN(Cc4nc5cc(C(F)(F)F)ccc5[nH]4)CC3=O)ccc12 ZINC000013439847 562962850 /nfs/dbraw/zinc/96/28/50/562962850.db2.gz RVRVFCFMHAOXIO-UHFFFAOYSA-N 0 0 455.444 2.952 1 0 JFAFRN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CC[NH+](C)C)CCCO2)C(=O)[O-])cc1 ZINC000013442273 562963574 /nfs/dbraw/zinc/96/35/74/562963574.db2.gz VNLCDFKUTJMNBN-FNZWTVRRSA-N 0 0 470.566 2.984 1 0 JFAFRN CCOC(=O)c1c(NC(=O)N[C@H](Cc2ccccc2)C(=O)OC)sc2c1CCN(C(C)=O)C2 ZINC000013443736 562963845 /nfs/dbraw/zinc/96/38/45/562963845.db2.gz VYIARGVYAVKIQJ-QGZVFWFLSA-N 0 0 473.551 2.735 1 0 JFAFRN C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 ZINC000013478712 562967353 /nfs/dbraw/zinc/96/73/53/562967353.db2.gz FHGYPCDIZJDLGC-FNQJLNPDSA-N 0 0 496.951 2.883 3 0 JFAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1 ZINC000013486970 562967544 /nfs/dbraw/zinc/96/75/44/562967544.db2.gz NGAUZCRIRRLFOO-SGIRGMQISA-N 0 0 459.502 2.544 1 0 JFAFRN Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)ccc1Cl ZINC000013487246 562967708 /nfs/dbraw/zinc/96/77/08/562967708.db2.gz FQOXOHNGEPIOGP-UHFFFAOYSA-N 0 0 487.904 2.604 1 0 JFAFRN O=C(CNCc1cccnc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000013518536 562970592 /nfs/dbraw/zinc/97/05/92/562970592.db2.gz CERUDGRKJUYCGK-RUZDIDTESA-N 0 0 455.562 2.739 1 0 JFAFRN CCCOc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1 ZINC000013527858 562971820 /nfs/dbraw/zinc/97/18/20/562971820.db2.gz KGQCGAWCFMTRJG-IRNNPGBSSA-N 0 0 482.581 2.856 1 0 JFAFRN CCCn1c2[nH]c(-c3cc(NC(=O)Nc4ccc(OC)cc4)nn3C)nc2c(=O)n(CCC)c1=O ZINC000013559743 562975044 /nfs/dbraw/zinc/97/50/44/562975044.db2.gz WCJALXKMQWTMST-UHFFFAOYSA-N 0 0 480.529 2.759 1 0 JFAFRN CCCCCCNc1nc2c(ncnc2SCc2ccccc2)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013607479 562978943 /nfs/dbraw/zinc/97/89/43/562978943.db2.gz JDQLUOIMOSTKJQ-WGQQHEPDSA-N 0 0 473.599 2.722 1 0 JFAFRN CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCc2ccccn2)cc1 ZINC000013650013 562981099 /nfs/dbraw/zinc/98/10/99/562981099.db2.gz PKESLBUJOYZGAV-OVCLIPMQSA-N 0 0 485.587 2.640 1 0 JFAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000013650510 562981183 /nfs/dbraw/zinc/98/11/83/562981183.db2.gz FANFGHMHYZLRJI-QRWLVFNGSA-N 0 0 496.514 2.578 1 0 JFAFRN CCCn1c2cc(-c3ccc(OCC(=O)Nc4cnccn4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678939 562983861 /nfs/dbraw/zinc/98/38/61/562983861.db2.gz MBZGASOFCVICPG-UHFFFAOYSA-N 0 0 462.510 2.786 1 0 JFAFRN COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)NCc1ccc(Cl)cc1 ZINC000013678883 562983905 /nfs/dbraw/zinc/98/39/05/562983905.db2.gz VPARIMNKTUNOJB-UHFFFAOYSA-N 0 0 482.924 2.590 1 0 JFAFRN O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(Cc2ccsc2)CC1 ZINC000013725889 562984786 /nfs/dbraw/zinc/98/47/86/562984786.db2.gz GJGIKYZKHPOYHD-UHFFFAOYSA-N 0 0 451.552 2.969 1 0 JFAFRN O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(CCc2ccccc2)CC1 ZINC000013725881 562984812 /nfs/dbraw/zinc/98/48/12/562984812.db2.gz JEYFLXREJCEEAY-UHFFFAOYSA-N 0 0 459.550 2.950 1 0 JFAFRN CN(c1nn[nH]n1)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1 ZINC000013746707 562988121 /nfs/dbraw/zinc/98/81/21/562988121.db2.gz QFHQGRDCNWYXBA-QFIPXVFZSA-N 0 0 481.520 2.929 1 0 JFAFRN CC(C)Nc1ccnnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758788 562989059 /nfs/dbraw/zinc/98/90/59/562989059.db2.gz JJUAIEVIRYJTOK-UHFFFAOYSA-N 0 0 485.614 2.891 1 0 JFAFRN CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000013762575 562990360 /nfs/dbraw/zinc/99/03/60/562990360.db2.gz QXGARSOCVVMJQH-BZSNNMDCSA-N 0 0 487.494 2.843 1 0 JFAFRN NC(=[NH2+])c1ccc2oc(C(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])c4ccccc4)C3)cc2c1 ZINC000013776145 562990856 /nfs/dbraw/zinc/99/08/56/562990856.db2.gz ARJGAKPTQGJLGF-MJGOQNOKSA-N 0 0 462.506 2.901 1 0 JFAFRN COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)C)c(C)n(CCN3CCOCC3)c21 ZINC000013817383 562996797 /nfs/dbraw/zinc/99/67/97/562996797.db2.gz KTOMADGCSAENKS-QHCPKHFHSA-N 0 0 492.620 2.720 1 0 JFAFRN COc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 ZINC000013828480 562999039 /nfs/dbraw/zinc/99/90/39/562999039.db2.gz IHWFAFCXDIUPTO-UHFFFAOYSA-N 0 0 482.400 2.793 1 0 JFAFRN COC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000013833705 563000592 /nfs/dbraw/zinc/00/05/92/563000592.db2.gz KRHPPVCFVFNRMO-RTWAWAEBSA-N 0 0 454.523 2.797 1 0 JFAFRN NS(=O)(=O)c1cc(N2CCN(C[C@H](O)COc3cccc4ccccc43)CC2)ccc1Cl ZINC000013861224 563002508 /nfs/dbraw/zinc/00/25/08/563002508.db2.gz PBRPCPBSGPKTME-IBGZPJMESA-N 0 0 475.998 2.703 1 0 JFAFRN CC(C)[C@H](NC(=O)Cn1c(=O)ccnc1-c1ccc(F)cc1)C(=O)c1nnc(C2(C)CC2)o1 ZINC000013862576 563002934 /nfs/dbraw/zinc/00/29/34/563002934.db2.gz NLTOHFRICWOGCX-SFHVURJKSA-N 0 0 453.474 2.508 1 0 JFAFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1C/C1=C\n1cnc2c1ncnc2N)Oc1ccccc1 ZINC000013911658 563004510 /nfs/dbraw/zinc/00/45/10/563004510.db2.gz PZIVWEXKLFIBPR-VBCDDDELSA-N 0 0 458.415 2.624 1 0 JFAFRN Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000013930173 563004677 /nfs/dbraw/zinc/00/46/77/563004677.db2.gz XJNXQMQRAIZMCS-DNVCBOLYSA-N 0 0 476.938 2.680 3 0 JFAFRN c1c(-c2ccccn2)nnn1C[C@H]1CC[C@@H]([C@@H]2CC[C@H](Cn3cc(-c4ccccn4)nn3)O2)O1 ZINC000015941103 563012501 /nfs/dbraw/zinc/01/25/01/563012501.db2.gz JGMDDKSKWFDMFY-LFVIRAHLSA-N 0 0 458.526 2.789 3 0 JFAFRN c1c(-c2cccnc2)nnn1C[C@H]1CC[C@@H]([C@@H]2CC[C@H](Cn3cc(-c4cccnc4)nn3)O2)O1 ZINC000015941106 563012503 /nfs/dbraw/zinc/01/25/03/563012503.db2.gz QTPYFGMPOLBAHW-CHOVIJNXSA-N 0 0 458.526 2.789 3 0 JFAFRN 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/nfs/dbraw/zinc/06/36/26/563063626.db2.gz ZYSIMNRZKULPEV-BFUOFWGJSA-N 0 0 453.470 2.730 1 0 JFAFRN COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(N)c2cc1OC ZINC000028455921 563064136 /nfs/dbraw/zinc/06/41/36/563064136.db2.gz ZJSFARJDRDWAHW-UHFFFAOYSA-N 0 0 497.499 2.759 1 0 JFAFRN [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc21 ZINC000028526872 563067978 /nfs/dbraw/zinc/06/79/78/563067978.db2.gz FUBQFHITWDEUOJ-UHFFFAOYSA-N 0 0 450.409 2.627 1 0 JFAFRN COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C ZINC000028563617 563069048 /nfs/dbraw/zinc/06/90/48/563069048.db2.gz PFRWTUNRAYXAMT-WAIKUNEKSA-N 0 0 472.498 2.726 1 0 JFAFRN CCCn1c2[nH]c(-c3cnn(Cc4nc(-c5ccc(OC)cc5)no4)c3)nc2c(=O)n(CCC)c1=O ZINC000028564110 563069132 /nfs/dbraw/zinc/06/91/32/563069132.db2.gz OLIHDMQNBFBNIO-UHFFFAOYSA-N 0 0 490.524 2.677 1 0 JFAFRN O=S(=O)(/C=C/c1ccc2c(c1)OCCO2)CS(=O)(=O)/C=C/c1ccc2c(c1)OCCO2 ZINC000028641524 563072590 /nfs/dbraw/zinc/07/25/90/563072590.db2.gz UNJDARAPEXSXAA-YDWXAUTNSA-N 0 0 464.517 2.658 1 0 JFAFRN COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N2CC[C@H]([NH+](C)C)C2)c1 ZINC000028642257 563072773 /nfs/dbraw/zinc/07/27/73/563072773.db2.gz CYIRKLFDCHLBJQ-FQEVSTJZSA-N 0 0 491.592 2.766 1 0 JFAFRN O[C@H]1[C@H](n2cnc3c2nc(Cl)nc3NCc2cccc(Br)c2)SC[C@H]1O ZINC000028656116 563074415 /nfs/dbraw/zinc/07/44/15/563074415.db2.gz HMQUFUXKXUSFFV-IXPVHAAZSA-N 0 0 456.753 2.822 1 0 JFAFRN COc1cc(-c2c3c(cc4cc5c(cc42)OCO5)C(=O)N(CCO)C3=O)cc(OC)c1OC ZINC000028712895 563077181 /nfs/dbraw/zinc/07/71/81/563077181.db2.gz IBZDFYTXXFBQFN-UHFFFAOYSA-N 0 0 451.431 2.850 1 0 JFAFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(C(N)=O)n(Cc3ccc(OC)c(Cl)c3)c2C1=O ZINC000028757749 563077944 /nfs/dbraw/zinc/07/79/44/563077944.db2.gz OKICNLLOJKCBHM-QGZVFWFLSA-N 0 0 492.967 2.955 1 0 JFAFRN C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)c4c(cc(-c5ccccc5)oc4=O)O[C@]3(C)[C@@H](O)C[C@H]12 ZINC000028760412 563078104 /nfs/dbraw/zinc/07/81/04/563078104.db2.gz 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O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 ZINC000038403408 563134268 /nfs/dbraw/zinc/13/42/68/563134268.db2.gz AHQZLOQYCWPLBA-ZDUSSCGKSA-N 0 0 487.962 2.531 1 0 JFAFRN NC(=O)c1cccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)c1 ZINC000038389761 563134286 /nfs/dbraw/zinc/13/42/86/563134286.db2.gz VKCSFGSZHOCWCN-KRWDZBQOSA-N 0 0 451.354 2.793 1 0 JFAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccsc4)CC3)c(F)c2)C(=O)O1 ZINC000038413354 563134338 /nfs/dbraw/zinc/13/43/38/563134338.db2.gz CROWZEDAWKHFPF-XUYKHGSPSA-N 0 0 472.542 2.711 1 0 JFAFRN CO[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 ZINC000038431794 563134466 /nfs/dbraw/zinc/13/44/66/563134466.db2.gz QLGNVCMFFQTWAL-KBXIAJHMSA-N 0 0 482.525 2.822 1 0 JFAFRN CCC1=C[C@H]2C(=O)N(N)C(SCCCN3CCN(c4ccccc4OC)CC3)=N[C@H]2S1 ZINC000040412901 563141093 /nfs/dbraw/zinc/14/10/93/563141093.db2.gz UFKHABPAUDMHQL-XLIONFOSSA-N 0 0 461.657 2.995 1 0 JFAFRN 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COc1ccc(CNc2ncnc3c2cc(NS(=O)(=O)N(C)C)c(OC)c3CCO)cc1Cl ZINC000045349283 563191578 /nfs/dbraw/zinc/19/15/78/563191578.db2.gz GCBJQSZJMUMFEM-UHFFFAOYSA-N 0 0 495.989 2.666 1 0 JFAFRN C[C@@H](CNc1cnc2cc(Cl)ccc2c1)Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000045367417 563193259 /nfs/dbraw/zinc/19/32/59/563193259.db2.gz HRRDWWMYXUYFFL-INIZCTEOSA-N 0 0 484.992 2.659 1 0 JFAFRN COc1cc(Cl)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1 ZINC000045388186 563194699 /nfs/dbraw/zinc/19/46/99/563194699.db2.gz IMJMPMMGGYIGGF-UHFFFAOYSA-N 0 0 468.901 2.843 1 0 JFAFRN CCCCCCNc1nc2c(ncnc2SCc2ccccc2)n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049019370 563197542 /nfs/dbraw/zinc/19/75/42/563197542.db2.gz JDQLUOIMOSTKJQ-KIQACKJLSA-N 0 0 473.599 2.722 1 0 JFAFRN CCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)c2ccccc21)C(=O)NCCC ZINC000049050454 563199864 /nfs/dbraw/zinc/19/98/64/563199864.db2.gz QQUHKMXBYGMSKA-GOSISDBHSA-N 0 0 453.992 2.973 1 0 JFAFRN Cn1cnc2c1nc(-c1cccc(NS(=O)(=O)Cc3ccccc3)c1)nc2NCCCO ZINC000049050206 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CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(O)C(C)(C)CC[C@H](OC(C)=O)[C@]2(C)[C@H]2Cc3occc3[C@](C)(O)[C@H]12 ZINC000038516072 291480216 /nfs/dbraw/zinc/48/02/16/291480216.db2.gz ZMDJQZBKCANBDV-ZWSLWUGUSA-N 0 0 492.565 2.642 1 0 biogenic,in-vitro JFAFRN CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000095911362 291482489 /nfs/dbraw/zinc/48/24/89/291482489.db2.gz CXUVHKHTRCESOJ-YHYSGPNESA-N 0 0 488.621 2.690 1 0 biogenic,in-vitro JFAFRN COc1cc(CCNC(=O)/C=C/S(C)(=O)=O)ccc1OC/C=C(\C)CC/C=C(\C)CO ZINC000095913695 291486269 /nfs/dbraw/zinc/48/62/69/291486269.db2.gz OFEAQJRUNQFNFH-SZPPARACSA-N 0 0 451.585 2.956 1 0 biogenic,in-vitro JFAFRN CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000925855 193977567 /nfs/dbraw/zinc/97/75/67/193977567.db2.gz BXCYHDZNAVINAF-UHFFFAOYSA-N 0 0 452.540 2.650 3 0 JFAFRN COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 ZINC000004078692 194375512 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ZINC000006578153 526556423 /nfs/dbraw/zinc/55/64/23/526556423.db2.gz XSVSSUPFXSCSCM-RBUKOAKNSA-N 0 0 467.547 2.592 3 0 JFAFRN CCCC[C@H](C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](C(C)C)OC1=O ZINC000085491443 560075210 /nfs/dbraw/zinc/07/52/10/560075210.db2.gz DAWAFKBGVLXVTN-RNJSZURPSA-N 0 0 487.641 2.891 1 0 biogenic,in-vitro JFAFRN Cc1cccc([C@@H](O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)n1 ZINC000000593087 562918219 /nfs/dbraw/zinc/91/82/19/562918219.db2.gz BRTWAQQFMHMIDO-IBGZPJMESA-N 0 0 488.997 2.508 1 0 JFAFRN CC1([NH3+])CN(c2c(F)cc3c(c2Cl)n(-c2cc(N)c(F)cc2F)cc(C(=O)[O-])c3=O)C1 ZINC000001485362 562920193 /nfs/dbraw/zinc/92/01/93/562920193.db2.gz WMWLSMPCYPNKAE-UHFFFAOYSA-N 0 0 452.820 2.879 1 0 JFAFRN CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6cccnc65)CC4)c(=O)c23)C1 ZINC000001494477 562920392 /nfs/dbraw/zinc/92/03/92/562920392.db2.gz ATBLUNCHMMWNHV-UHFFFAOYSA-N 0 0 460.607 2.816 1 0 JFAFRN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F ZINC000002664980 562925892 /nfs/dbraw/zinc/92/58/92/562925892.db2.gz ZEYDZWDKIXOGCP-MRXNPFEDSA-N 0 0 480.514 2.527 3 0 JFAFRN CC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)c1 ZINC000003017872 562926538 /nfs/dbraw/zinc/92/65/38/562926538.db2.gz QMHACJQJWKNSRU-UHFFFAOYSA-N 0 0 488.653 2.673 3 0 JFAFRN COc1ccc(CCN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1OC ZINC000003645730 562927560 /nfs/dbraw/zinc/92/75/60/562927560.db2.gz BQPRUULXSANZIM-NANGSVCXSA-N 0 0 482.964 2.998 3 0 JFAFRN O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12 ZINC000003794710 562928203 /nfs/dbraw/zinc/92/82/03/562928203.db2.gz PQQXXUSIXVOGFT-HXUWFJFHSA-N 0 0 459.405 2.782 1 0 JFAFRN Cc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1 ZINC000004034929 562931973 /nfs/dbraw/zinc/93/19/73/562931973.db2.gz YEBLOOMLLXVGIC-QFIPXVFZSA-N 0 0 450.520 2.933 3 0 JFAFRN COc1ccc([C@@H](O)[C@@H](CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC ZINC000004035649 562932019 /nfs/dbraw/zinc/93/20/19/562932019.db2.gz KBGCYRBGCUIPCS-HYBUGGRVSA-N 0 0 482.618 2.606 3 0 JFAFRN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2C[C@H]1C ZINC000004056657 562932039 /nfs/dbraw/zinc/93/20/39/562932039.db2.gz ZPJUUUOVUBACOZ-LJQANCHMSA-N 0 0 469.607 2.887 3 0 JFAFRN COc1cc(OC)c([C@@H]2OC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)cc4OC)OC(=O)[C@@H]23)cc1OC ZINC000005808593 562934880 /nfs/dbraw/zinc/93/48/80/562934880.db2.gz GOFDMRDWBWJFJM-LRSLUSHPSA-N 0 0 474.462 2.867 1 0 JFAFRN CCCCCCSC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000005833509 562935264 /nfs/dbraw/zinc/93/52/64/562935264.db2.gz QWAPZLBVSLSCGX-CLAROIROSA-N 0 0 492.587 2.590 1 0 JFAFRN [NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000006005311 562936204 /nfs/dbraw/zinc/93/62/04/562936204.db2.gz CZSVFBDFDHGDNF-DGWZTRNLSA-N 0 0 498.583 2.782 1 0 JFAFRN CCC[C@H](C(=O)NCCC(C)C)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N ZINC000006501463 562937425 /nfs/dbraw/zinc/93/74/25/562937425.db2.gz FRSWRIQLOMHVPB-QGZVFWFLSA-N 0 0 475.615 2.806 3 0 JFAFRN CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1 ZINC000006532988 562937464 /nfs/dbraw/zinc/93/74/64/562937464.db2.gz QFPRLMLLFHSCLG-UHFFFAOYSA-N 0 0 488.595 2.933 3 0 JFAFRN O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577234 562937695 /nfs/dbraw/zinc/93/76/95/562937695.db2.gz UGXMRILAVDGNGZ-QFIPXVFZSA-N 0 0 455.580 2.910 3 0 aggregator JFAFRN Cn1c(C(=O)N2CCC[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc2sccc21 ZINC000006577454 562937785 /nfs/dbraw/zinc/93/77/85/562937785.db2.gz AJVYLWLDHYCIML-INIZCTEOSA-N 0 0 454.552 2.670 3 0 JFAFRN Cn1c(C(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cc2sccc21 ZINC000006577455 562937798 /nfs/dbraw/zinc/93/77/98/562937798.db2.gz AJVYLWLDHYCIML-MRXNPFEDSA-N 0 0 454.552 2.670 3 0 JFAFRN C[C@@H]1Cc2ccccc2N1C(=O)Cn1c2ccc(S(=O)(=O)NC3CCCC3)cc2oc1=O ZINC000006577631 562937810 /nfs/dbraw/zinc/93/78/10/562937810.db2.gz VLSQQUKEAKGUJW-OAHLLOKOSA-N 0 0 455.536 2.793 3 0 aggregator JFAFRN CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1 ZINC000008598649 562945068 /nfs/dbraw/zinc/94/50/68/562945068.db2.gz MJBDZHLDOSCGTN-GOSISDBHSA-N 0 0 484.578 2.959 1 0 JFAFRN C[C@@H](NC(=O)Cn1c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2oc1=O)c1ccccc1 ZINC000008599554 562945406 /nfs/dbraw/zinc/94/54/06/562945406.db2.gz FBGRWTRNJRSBTF-QGZVFWFLSA-N 0 0 457.552 2.893 1 0 JFAFRN CC(C)CN(CC(C)C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008603656 562946032 /nfs/dbraw/zinc/94/60/32/562946032.db2.gz FGTJDMPOIHCMPY-KRWDZBQOSA-N 0 0 451.589 2.673 1 0 JFAFRN COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC(=O)CC(C)=O)[C@@H]1OC ZINC000008613076 562948006 /nfs/dbraw/zinc/94/80/06/562948006.db2.gz QBZQSENKKXVNNZ-DZGGFYFDSA-N 0 0 498.576 2.811 3 0 JFAFRN O=C(CSc1nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c(=O)n1Cc1ccco1)N1CCCC1 ZINC000008666953 562948953 /nfs/dbraw/zinc/94/89/53/562948953.db2.gz MRMCBRMOIYBKEA-GOSISDBHSA-N 0 0 496.589 2.661 3 0 JFAFRN CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc21 ZINC000009116858 562955458 /nfs/dbraw/zinc/95/54/58/562955458.db2.gz VBUVUDNGVSYSQR-UHFFFAOYSA-N 0 0 461.515 2.610 3 0 JFAFRN Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(F)cc3)CC2)c(C)c1 ZINC000009982474 562957043 /nfs/dbraw/zinc/95/70/43/562957043.db2.gz HFUDDSQPASLCSY-UXBLZVDNSA-N 0 0 460.527 2.532 3 0 JFAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CO)OCc1ccccc1 ZINC000012501255 562960365 /nfs/dbraw/zinc/96/03/65/562960365.db2.gz OACUXIVGLLCILS-ZEQRLZLVSA-N 0 0 460.530 2.813 1 0 in-vivo JFAFRN NC(=O)c1nsc(C(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N ZINC000012703362 562960739 /nfs/dbraw/zinc/96/07/39/562960739.db2.gz QFFCYELHTYXCLR-IBGZPJMESA-N 0 0 485.541 2.999 3 0 JFAFRN CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCCO ZINC000013118602 562961326 /nfs/dbraw/zinc/96/13/26/562961326.db2.gz CBXMUFQXDPUTPB-DFIYOIEZSA-N 0 0 456.539 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O=C1NC(=O)C(c2nc(N3CCC(=O)CC3)ncc2C(F)(F)F)=C1c1c[nH]c2ccccc12 ZINC000058650199 563208577 /nfs/dbraw/zinc/20/85/77/563208577.db2.gz MYIILBMNTUDZDH-UHFFFAOYSA-N 0 0 455.396 2.713 1 0 in-vitro JFAFRN COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 ZINC000061908011 563210705 /nfs/dbraw/zinc/21/07/05/563210705.db2.gz WVCDMWYQYYHBLS-FQEVSTJZSA-N 0 0 456.524 2.924 3 0 JFAFRN COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 ZINC000061908010 563210730 /nfs/dbraw/zinc/21/07/30/563210730.db2.gz WVCDMWYQYYHBLS-HXUWFJFHSA-N 0 0 456.524 2.924 3 0 JFAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920935 563210822 /nfs/dbraw/zinc/21/08/22/563210822.db2.gz GQSSCAZAQMZPEH-LJQANCHMSA-N 0 0 452.530 2.680 3 0 JFAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)N1CCCN1CCCC1=O ZINC000061920974 563210865 /nfs/dbraw/zinc/21/08/65/563210865.db2.gz DWCLFTJPQRSCLI-QHCPKHFHSA-N 0 0 496.652 2.739 3 0 JFAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061920991 563210880 /nfs/dbraw/zinc/21/08/80/563210880.db2.gz GPCKNZKTCJFYAE-JOCHJYFZSA-N 0 0 498.668 2.533 3 0 JFAFRN CC[C@@H](C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CCCN1C ZINC000014921511 571727870 /nfs/dbraw/zinc/72/78/70/571727870.db2.gz HURFCPCPTXOVJN-DARBXTSYSA-N 0 0 484.641 2.691 1 0 endogenous,in-man JFAFRN C[C@@]12OC(=O)C[C@H]1C(C)(C)C(=O)[C@@]1(O)CC3=CCC[C@]4(C)C3=C(C(=O)O[C@H]4c3ccoc3)[C@@]21O ZINC000100779097 571829959 /nfs/dbraw/zinc/82/99/59/571829959.db2.gz WUQGZJQZKDLECQ-MZGXRLFJSA-N 0 0 468.502 2.697 1 0 endogenous,in-man JFAFRN CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 ZINC000118937436 571849667 /nfs/dbraw/zinc/84/96/67/571849667.db2.gz OILCCDVXJXTPHF-VFEPYAHFSA-N 0 0 488.621 2.978 1 0 endogenous,in-man JFAFRN C[C@@H]1CN(CCc2ccccn2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000169290698 581094902 /nfs/dbraw/zinc/09/49/02/581094902.db2.gz HATUMRZTCLZXBM-OXQOHEQNSA-N 0 0 457.518 2.789 1 0 JFAFRN C[C@H](C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000035087408 581096351 /nfs/dbraw/zinc/09/63/51/581096351.db2.gz RSIROJJHJFVYIR-XAYDLMPDSA-N 0 0 452.521 2.667 1 0 JFAFRN CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cscn4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O ZINC000101035016 581096563 /nfs/dbraw/zinc/09/65/63/581096563.db2.gz RODBIJLXINIENS-GBXCKJPGSA-N 0 0 481.530 2.699 1 0 JFAFRN COc1cc(OC)cc(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)N2CCc4cc(OC)cc(OC)c4[C@@H]32)c1 ZINC000013681286 581100213 /nfs/dbraw/zinc/10/02/13/581100213.db2.gz PEJPMTSAMVAWNM-ZFGGDYGUSA-N 0 0 494.544 2.793 1 0 JFAFRN COCCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000003658580 194354448 /nfs/dbraw/zinc/35/44/48/194354448.db2.gz WELSIBAZYGLVTL-SUWSLWCISA-N 0 0 495.620 2.878 1 0 JFAFRN CCOC(=O)Cn1c2c(nc(-c3ccc(OCC)cc3)nc2C(N)=O)n(C2CCCCC2)c1=O ZINC000008610384 194470619 /nfs/dbraw/zinc/47/06/19/194470619.db2.gz WNBJXACSWYVLBZ-UHFFFAOYSA-N 0 0 467.526 2.826 1 0 JFAFRN COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccco1 ZINC000004388785 524524301 /nfs/dbraw/zinc/52/43/01/524524301.db2.gz BUDRRCICFGAAEE-LJQANCHMSA-N 0 0 483.550 2.873 3 0 JFAFRN Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1 ZINC000034849340 524658005 /nfs/dbraw/zinc/65/80/05/524658005.db2.gz XQWIAMNITZPBOF-ZCJFHADASA-N 0 0 463.578 2.941 1 0 JFAFRN Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C[C@@H]2CCCO2)[C@@H]4C(=O)NC2CCCCC2)cc1 ZINC000020106881 525225591 /nfs/dbraw/zinc/22/55/91/525225591.db2.gz HWVATPMLJSQYEZ-VZYBARPXSA-N 0 0 493.604 2.712 1 0 JFAFRN COc1cccc(N2CCN(C(=O)[C@H]3[C@H]4C=C[C@]5(CN(Cc6ccccc6Cl)C(=O)[C@@H]35)O4)CC2)c1 ZINC000012469985 526150480 /nfs/dbraw/zinc/15/04/80/526150480.db2.gz BYZCBTXPYHQRRF-JPYYHWIRSA-N 0 0 493.991 2.979 1 0 JFAFRN O=C(Nc1ncnc2c1ncn2[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1O)c1ccccc1 ZINC000006576753 527528914 /nfs/dbraw/zinc/52/89/14/527528914.db2.gz GWEDRNOEFWYKJH-NHCDEPBKSA-N 0 0 477.452 2.532 1 0 JFAFRN COc1cc(C[C@H](CO)[C@@H](COC(C)=O)Cc2cc3c(c(OC)c2)OCO3)cc2c1OCO2 ZINC000014616709 560223233 /nfs/dbraw/zinc/22/32/33/560223233.db2.gz IJISVGYVFGPMGF-QZTJIDSGSA-N 0 0 460.479 2.734 1 0 biogenic,in-vitro JFAFRN CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c2c1C[C@@H]1C(=O)[C@@]3(CCc4ccccc43)C(=O)[C@@H]1C2 ZINC000001617089 562921604 /nfs/dbraw/zinc/92/16/04/562921604.db2.gz XJVZXWIZAYAVHC-VKIDHGPPSA-N 0 0 476.481 2.830 1 0 JFAFRN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000002928666 562926072 /nfs/dbraw/zinc/92/60/72/562926072.db2.gz FQWXNRZLLGROKA-OAHLLOKOSA-N 0 0 487.962 2.963 1 0 aggregator JFAFRN Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nnc(N5CCCC5=O)s4)CC3)CC2)c1 ZINC000002960625 562926458 /nfs/dbraw/zinc/92/64/58/562926458.db2.gz GVGJTBQBRIYAOY-UHFFFAOYSA-N 0 0 468.627 2.847 3 0 JFAFRN CCCn1c2[nH]c(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)nc2c(=O)n(CCC)c1=O ZINC000003838252 562929634 /nfs/dbraw/zinc/92/96/34/562929634.db2.gz BVWSIHNUHWGLEX-UHFFFAOYSA-N 0 0 460.498 2.668 1 0 JFAFRN CCCc1c(COc2ccc(Cc3nnn(CCCc4nn[nH]n4)n3)cc2)ccc(C(C)=O)c1O ZINC000003922897 562929921 /nfs/dbraw/zinc/92/99/21/562929921.db2.gz KCCHISJMJCXWDF-UHFFFAOYSA-N 0 0 476.541 2.850 1 0 JFAFRN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC[C@@H]2COc3ccccc3O2)C[C@H]1C ZINC000004035597 562932004 /nfs/dbraw/zinc/93/20/04/562932004.db2.gz SIBRQXJGJMWOEK-MLGOLLRUSA-N 0 0 481.368 2.865 3 0 JFAFRN CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000004056998 562932056 /nfs/dbraw/zinc/93/20/56/562932056.db2.gz NZAABZZVWXTTTF-UHFFFAOYSA-N 0 0 454.552 2.521 3 0 JFAFRN CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21 ZINC000004079752 562932206 /nfs/dbraw/zinc/93/22/06/562932206.db2.gz ULSCXXKYZKDWDI-UHFFFAOYSA-N 0 0 467.591 2.970 3 0 JFAFRN Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cnc4ccccc4c3)n2)o1 ZINC000004093049 562932236 /nfs/dbraw/zinc/93/22/36/562932236.db2.gz YVTUSNXYDZMGGT-UHFFFAOYSA-N 0 0 459.510 2.882 3 0 JFAFRN Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCN(c4ccccn4)CC3)c12 ZINC000004101284 562932403 /nfs/dbraw/zinc/93/24/03/562932403.db2.gz JXMQTOUIWPNMDD-UHFFFAOYSA-N 0 0 480.594 2.700 3 0 JFAFRN CCOc1ccc(OCC)c(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1 ZINC000004119094 562932552 /nfs/dbraw/zinc/93/25/52/562932552.db2.gz HVGNXEKQNBTFQP-OAQYLSRUSA-N 0 0 491.566 2.871 3 0 JFAFRN CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(CC)n23)s1 ZINC000004143379 562932587 /nfs/dbraw/zinc/93/25/87/562932587.db2.gz NSXNFFOJDSITML-UHFFFAOYSA-N 0 0 450.568 2.579 3 0 JFAFRN Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCO2 ZINC000004399756 562933298 /nfs/dbraw/zinc/93/32/98/562933298.db2.gz WIMIVCJZTWXEFT-PGUFJCEWSA-N 0 0 499.589 2.503 3 0 JFAFRN O=C(O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CSC(=O)c1ccccc1)c1ccccc1 ZINC000004804356 562933770 /nfs/dbraw/zinc/93/37/70/562933770.db2.gz AFUDIJVTABHLBY-QRVBRYPASA-N 0 0 470.478 2.762 1 0 JFAFRN COC(=O)C1=C(OC)c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000005811046 562934970 /nfs/dbraw/zinc/93/49/70/562934970.db2.gz YCRWNWSWFXIUND-UXHICEINSA-N 0 0 486.473 2.906 1 0 JFAFRN C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@H]3CN(S(=O)(=O)C(F)(F)F)c4ccccc43)C[C@@H]21 ZINC000005923654 562935808 /nfs/dbraw/zinc/93/58/08/562935808.db2.gz PGMSSMPOZWHEEP-TTZDDIAXSA-N 0 0 460.474 2.630 1 0 JFAFRN CCc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NC[C@H]4CCCO4)c(O)c3c2)cc1 ZINC000006181200 562936943 /nfs/dbraw/zinc/93/69/43/562936943.db2.gz KARWPORGGGNNIJ-GOSISDBHSA-N 0 0 469.563 2.824 1 0 JFAFRN O=C(CNC(=O)c1ccco1)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1ccncc1 ZINC000006545857 562937469 /nfs/dbraw/zinc/93/74/69/562937469.db2.gz WYZOOOZKCRZWBU-DEOSSOPVSA-N 0 0 490.516 2.966 3 0 JFAFRN Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cc(C)ccc3C)CC2)C1 ZINC000006577515 562937814 /nfs/dbraw/zinc/93/78/14/562937814.db2.gz LNAFEIOXUFOCFS-FQEVSTJZSA-N 0 0 460.600 2.658 3 0 JFAFRN NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(Cl)cn2)c1F ZINC000006733346 562938259 /nfs/dbraw/zinc/93/82/59/562938259.db2.gz RIZASLRZPYVOOR-UHFFFAOYSA-N 0 0 479.290 2.805 1 0 JFAFRN CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000008035551 562938775 /nfs/dbraw/zinc/93/87/75/562938775.db2.gz JSXOJVOJOLBUFP-ZQXIBPCESA-N 0 0 473.566 2.968 1 0 JFAFRN Cc1cccc(N(C)C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1 ZINC000008589688 562942377 /nfs/dbraw/zinc/94/23/77/562942377.db2.gz KIWBBRREYMWZRM-UHFFFAOYSA-N 0 0 471.579 2.948 3 0 JFAFRN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1F)C(=O)[C@H]1CCCN21 ZINC000008602799 562945824 /nfs/dbraw/zinc/94/58/24/562945824.db2.gz VLPZAVQDHKFADE-HXUWFJFHSA-N 0 0 492.548 2.949 1 0 JFAFRN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)[C@@H]1CCCN21 ZINC000008610471 562947559 /nfs/dbraw/zinc/94/75/59/562947559.db2.gz 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CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3)C(=O)C(C)(C)C)cc1C2 ZINC000045255500 563182625 /nfs/dbraw/zinc/18/26/25/563182625.db2.gz MTTYNNZFOQAXKJ-SANMLTNESA-N 0 0 498.530 2.997 1 0 JFAFRN CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4nccn4)cc3)CC2)c2ccccc21 ZINC000045284816 563183720 /nfs/dbraw/zinc/18/37/20/563183720.db2.gz JYZQIIGKTXYDBZ-UHFFFAOYSA-N 0 0 452.540 2.613 1 0 JFAFRN CC(C)C[C@@H](CO)N(Cc1ccccc1)C(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 ZINC000045338171 563190684 /nfs/dbraw/zinc/19/06/84/563190684.db2.gz QZTWSCINKSLLDN-CJRSTVEYSA-N 0 0 452.551 2.575 1 0 JFAFRN O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)C[C@@H](O)c2ccc(F)cc2O3)nn1 ZINC000045365944 563193090 /nfs/dbraw/zinc/19/30/90/563193090.db2.gz JBMJKLDKGMSAEW-FGZHOGPDSA-N 0 0 478.524 2.934 1 0 JFAFRN O=C(N[C@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1)c1ccccc1 ZINC000045366348 563193163 /nfs/dbraw/zinc/19/31/63/563193163.db2.gz CUEJPHSAZNYTHA-DQEYMECFSA-N 0 0 493.629 2.743 1 0 JFAFRN C[C@H](CNc1cnc2cc(Cl)ccc2c1)Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000045367420 563193196 /nfs/dbraw/zinc/19/31/96/563193196.db2.gz HRRDWWMYXUYFFL-MRXNPFEDSA-N 0 0 484.992 2.659 1 0 JFAFRN O=C(CN(c1nc(Cl)nc2nc[nH]c21)C1CC1)N1CCC[C@H]1C(=O)OCc1ccccc1 ZINC000045385643 563194417 /nfs/dbraw/zinc/19/44/17/563194417.db2.gz NOSIDYCSMIEJRR-INIZCTEOSA-N 0 0 454.918 2.710 1 0 JFAFRN O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000045388699 563194793 /nfs/dbraw/zinc/19/47/93/563194793.db2.gz HRNGMKXGIBFNBE-UHFFFAOYSA-N 0 0 461.526 2.856 1 0 JFAFRN CC1=CC(C)(C)N(c2nc(N)nc([C@H](C)Sc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)N1 ZINC000045496310 563195693 /nfs/dbraw/zinc/19/56/93/563195693.db2.gz JBJOFHKQJIHLHX-NSHDSACASA-N 0 0 470.024 2.923 1 0 JFAFRN COC(=O)[C@H](CCCCNC(=O)c1cccc(OC)c1OC)NC(=O)c1cccc(OC)c1OC ZINC000045506106 563196388 /nfs/dbraw/zinc/19/63/88/563196388.db2.gz RBQVVQYUWJSXQZ-SFHVURJKSA-N 0 0 488.537 2.593 1 0 JFAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NCCCCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000048998183 563196577 /nfs/dbraw/zinc/19/65/77/563196577.db2.gz HVBSBIIYYXQMFP-GZJGYMOFSA-N 0 0 489.576 2.852 1 0 JFAFRN NS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1 ZINC000049088375 563201689 /nfs/dbraw/zinc/20/16/89/563201689.db2.gz UCCQGLWDGDGAGF-UHFFFAOYSA-N 0 0 472.445 2.762 1 0 JFAFRN CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)nc2)CC1 ZINC000049112993 563202583 /nfs/dbraw/zinc/20/25/83/563202583.db2.gz WINSVWQOADQKMS-UHFFFAOYSA-N 0 0 468.620 2.578 1 0 JFAFRN CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C[C@H]5CC(=O)Nc6cccc4c65)nc3cc1C2 ZINC000049114947 563202827 /nfs/dbraw/zinc/20/28/27/563202827.db2.gz BKBXKZHHJMLDJU-QUGAMOGWSA-N 0 0 453.502 2.700 1 0 JFAFRN CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@@H](C)F)cc2Cl)cc1 ZINC000049832182 563204395 /nfs/dbraw/zinc/20/43/95/563204395.db2.gz RHSVSHILTKCKDF-CEPFGSHMSA-N 0 0 482.976 2.883 1 0 JFAFRN CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC[C@H](C)F)cc2Cl)cc1 ZINC000049832183 563204420 /nfs/dbraw/zinc/20/44/20/563204420.db2.gz RHSVSHILTKCKDF-ZBDKJLGWSA-N 0 0 482.976 2.883 1 0 JFAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059132525 563208875 /nfs/dbraw/zinc/20/88/75/563208875.db2.gz WQWNUPFPUXHKAQ-OSKXVONFSA-N 0 0 465.930 2.708 1 0 JFAFRN CC(C)c1ccc(S(=O)(=O)N2CCCN(Cc3nc4cccc5c(=O)[nH]nc([nH]3)c45)CC2)cc1 ZINC000059279944 563209040 /nfs/dbraw/zinc/20/90/40/563209040.db2.gz JJGMVDAGYLREBJ-UHFFFAOYSA-N 0 0 480.594 2.819 1 0 JFAFRN O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CO)C1 ZINC000060326358 563209475 /nfs/dbraw/zinc/20/94/75/563209475.db2.gz OQQZKLZIDXLDLJ-UHFFFAOYSA-N 0 0 478.208 2.631 1 0 JFAFRN Cc1c(C(=O)NCc2cccs2)sc(=O)n1Cc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000061904512 563210198 /nfs/dbraw/zinc/21/01/98/563210198.db2.gz HOHJZBYPYJOPHU-UHFFFAOYSA-N 0 0 451.595 2.508 3 0 JFAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(F)cc1 ZINC000061920936 563210886 /nfs/dbraw/zinc/21/08/86/563210886.db2.gz GQSSCAZAQMZPEH-IBGZPJMESA-N 0 0 452.530 2.680 3 0 JFAFRN COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000034356977 581100199 /nfs/dbraw/zinc/10/01/99/581100199.db2.gz LEYPVJALVRIIQN-HKBOAZHASA-N 0 0 463.506 2.993 1 0 JFAFRN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 ZINC000001333268 194091746 /nfs/dbraw/zinc/09/17/46/194091746.db2.gz ORBBGQCDKZCTOV-UHFFFAOYSA-N 0 0 484.043 2.944 3 0 aggregator JFAFRN COc1ccc(CCN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@@H]4C2=O)cc1OC ZINC000009673064 194878339 /nfs/dbraw/zinc/87/83/39/194878339.db2.gz BQPRUULXSANZIM-PCEGQDSGSA-N 0 0 482.964 2.998 3 0 JFAFRN CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O ZINC000023129426 521924373 /nfs/dbraw/zinc/92/43/73/521924373.db2.gz DPEIEHUGBQXWDK-UHFFFAOYSA-N 0 0 466.582 2.680 1 0 JFAFRN O=C(CSc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC1)NCc1ccco1 ZINC000004101987 527060465 /nfs/dbraw/zinc/06/04/65/527060465.db2.gz BHQJONRGUZJZMA-UHFFFAOYSA-N 0 0 454.552 2.801 3 0 JFAFRN COCCc1cc([C@@H]2C=C[C@@]3(O)Cc4c(cc5oc(CO)cc(O)c-5c4=O)O[C@@]3(C)C2)ccc1N ZINC000085593534 560065236 /nfs/dbraw/zinc/06/52/36/560065236.db2.gz WQKHAGLEYMHYCF-FBYAJWIBSA-N 0 0 479.529 2.930 1 0 biogenic,in-vitro JFAFRN O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2 ZINC000001340506 562919924 /nfs/dbraw/zinc/91/99/24/562919924.db2.gz BJQISGFBVWNWAR-UHFFFAOYSA-N 0 0 452.536 2.796 3 0 JFAFRN CN(C)c1nc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)no1 ZINC000003640123 562927517 /nfs/dbraw/zinc/92/75/17/562927517.db2.gz YGRFJUKCGPFRDM-UHFFFAOYSA-N 0 0 490.495 2.590 1 0 JFAFRN CN(C)S(=O)(=O)N1Cc2nnc(C3CCN(c4ccccn4)CC3)n2-c2ccc(Cl)cc2C1 ZINC000003986520 562931516 /nfs/dbraw/zinc/93/15/16/562931516.db2.gz PTBYAHIQTXXDPH-UHFFFAOYSA-N 0 0 488.017 2.822 1 0 JFAFRN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)cc2C[C@@H]1C ZINC000004034695 562931933 /nfs/dbraw/zinc/93/19/33/562931933.db2.gz QLFRFISDVZCQTD-HNNXBMFYSA-N 0 0 458.536 2.583 3 0 JFAFRN O=C(c1cc(-c2ccncc2)nc2ccccc21)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 ZINC000004056948 562932066 /nfs/dbraw/zinc/93/20/66/562932066.db2.gz CPHPEVVWPKIKAA-UHFFFAOYSA-N 0 0 481.560 2.886 3 0 JFAFRN C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000004057870 562932121 /nfs/dbraw/zinc/93/21/21/562932121.db2.gz XDUWESNVDBWOPE-BMFZPTHFSA-N 0 0 451.445 2.820 3 0 JFAFRN CCOc1ccc(OCC)c(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1 ZINC000004119096 562932559 /nfs/dbraw/zinc/93/25/59/562932559.db2.gz HVGNXEKQNBTFQP-NRFANRHFSA-N 0 0 491.566 2.871 3 0 JFAFRN CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)C[S@](=O)C2 ZINC000004211049 562932630 /nfs/dbraw/zinc/93/26/30/562932630.db2.gz JMYYCPVKFGYISI-SSEXGKCCSA-N 0 0 464.613 2.827 3 0 JFAFRN COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCc3ccccc3)c2=O)cc1 ZINC000004239018 562933003 /nfs/dbraw/zinc/93/30/03/562933003.db2.gz FYMNGHSBEWEEMA-UHFFFAOYSA-N 0 0 456.550 2.857 1 0 JFAFRN COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 ZINC000004400088 562933370 /nfs/dbraw/zinc/93/33/70/562933370.db2.gz GRFAXDCQKPCNPI-OAQYLSRUSA-N 0 0 486.550 2.693 3 0 JFAFRN COc1cc([C@H]2c3cc4c(cc3[C@@H](OCC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005811956 562935043 /nfs/dbraw/zinc/93/50/43/562935043.db2.gz ZGHKEJXIWOMFNA-IDOMGHHASA-N 0 0 471.506 2.692 1 0 JFAFRN CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1OCC ZINC000008594522 562943574 /nfs/dbraw/zinc/94/35/74/562943574.db2.gz BICQDGGTKYGVBA-UHFFFAOYSA-N 0 0 466.538 2.887 1 0 JFAFRN COc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc32)C(C)C)cc1OC ZINC000008598174 562944932 /nfs/dbraw/zinc/94/49/32/562944932.db2.gz HOBYNLPROZLTPZ-QGZVFWFLSA-N 0 0 450.542 2.650 1 0 JFAFRN Cn1c(=O)oc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(F)cc3)ccc21 ZINC000008598580 562945118 /nfs/dbraw/zinc/94/51/18/562945118.db2.gz PLMDXLACQDBNLT-IBGZPJMESA-N 0 0 469.494 2.799 1 0 JFAFRN COc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)c(OC)c1 ZINC000008600374 562945540 /nfs/dbraw/zinc/94/55/40/562945540.db2.gz KGGLPVTZGXVEDO-QFIPXVFZSA-N 0 0 475.567 2.920 1 0 JFAFRN COc1ccc(CCNC(=O)[C@@H](C)n2c3c(c(C)nn3C)c(C(F)(F)F)cc2=O)cc1OC ZINC000008605369 562946702 /nfs/dbraw/zinc/94/67/02/562946702.db2.gz LWGSZSJYXDSRTN-CYBMUJFWSA-N 0 0 466.460 2.999 1 0 JFAFRN Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 ZINC000009120663 562955545 /nfs/dbraw/zinc/95/55/45/562955545.db2.gz MLUNEDVTYQTLNG-UHFFFAOYSA-N 0 0 479.624 2.807 3 0 JFAFRN COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1 ZINC000009467666 562956268 /nfs/dbraw/zinc/95/62/68/562956268.db2.gz KKWMKNOWBWQMAL-UHFFFAOYSA-N 0 0 486.550 2.608 3 0 JFAFRN COCCn1c2nc(-c3cc4c(c(Br)c3)OCO4)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000009493737 562956356 /nfs/dbraw/zinc/95/63/56/562956356.db2.gz DHBQMCBMQGSEKY-UHFFFAOYSA-N 0 0 499.321 2.739 3 0 JFAFRN COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)cc1OC ZINC000009776217 562956825 /nfs/dbraw/zinc/95/68/25/562956825.db2.gz BOUVJQVJHVSUPX-UHFFFAOYSA-N 0 0 464.522 2.535 3 0 JFAFRN Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc12 ZINC000011726474 562957589 /nfs/dbraw/zinc/95/75/89/562957589.db2.gz YZQHUKSOKIUIHE-UHFFFAOYSA-N 0 0 453.564 2.902 3 0 JFAFRN COc1ccc(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNS(=O)(=O)N(C)C)C3)o2)cc1 ZINC000012133195 562959369 /nfs/dbraw/zinc/95/93/69/562959369.db2.gz KYTPDWBEMISAFA-UHFFFAOYSA-N 0 0 484.578 2.753 1 0 JFAFRN C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 ZINC000012708655 562960769 /nfs/dbraw/zinc/96/07/69/562960769.db2.gz NKCZFQYVTMJIIS-QLCIJSRNSA-N 0 0 453.580 2.587 3 0 JFAFRN CCC[C@@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 ZINC000013151053 562961801 /nfs/dbraw/zinc/96/18/01/562961801.db2.gz ZCLXMSHPWXISAV-NRFANRHFSA-N 0 0 473.551 2.665 3 0 JFAFRN CS(=O)(=O)NCCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21 ZINC000013441684 562963412 /nfs/dbraw/zinc/96/34/12/562963412.db2.gz AARUTYYLKCCTJR-UHFFFAOYSA-N 0 0 496.589 2.952 1 0 JFAFRN Cc1cc[nH+]c(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)[O-])c2cccc(OC(F)(F)F)c2)c1 ZINC000013472616 562966020 /nfs/dbraw/zinc/96/60/20/562966020.db2.gz DPRPMOCPAJEXJM-KRWDZBQOSA-N 0 0 482.459 2.929 1 0 JFAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1Cl ZINC000013489014 562968475 /nfs/dbraw/zinc/96/84/75/562968475.db2.gz JPIQVDXSQFDGEL-UHFFFAOYSA-N 0 0 484.290 2.704 1 0 JFAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CCCOCCc1ccccc1)ccc2[O-] ZINC000013524287 562971252 /nfs/dbraw/zinc/97/12/52/562971252.db2.gz VLFPQBYFAZGYSG-UHFFFAOYSA-N 0 0 478.636 2.882 1 0 JFAFRN C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccc4ccccc43)[C@H]12 ZINC000013527848 562971813 /nfs/dbraw/zinc/97/18/13/562971813.db2.gz KDXGRHMVARRQKE-YMPRXVIZSA-N 0 0 459.546 2.829 1 0 JFAFRN C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(Cl)cc3)[C@H]12 ZINC000013527868 562971815 /nfs/dbraw/zinc/97/18/15/562971815.db2.gz CCILUKMNTFJNPQ-ZQEOTTOMSA-N 0 0 458.946 2.721 1 0 JFAFRN Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)[N-]c3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1 ZINC000013560662 562975406 /nfs/dbraw/zinc/97/54/06/562975406.db2.gz IOVFZDQUWQWZBK-UHFFFAOYSA-N 0 0 496.660 2.818 1 0 JFAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-n1cccn1 ZINC000013579385 562975651 /nfs/dbraw/zinc/97/56/51/562975651.db2.gz ZOQMMFQDQXUNEA-UHFFFAOYSA-N 0 0 499.909 2.998 1 0 JFAFRN Nc1nc(N2CCN(Cc3cc4ccccc4nc3Cl)CC2)nc2nc(-c3ccco3)nn21 ZINC000013581824 562975779 /nfs/dbraw/zinc/97/57/79/562975779.db2.gz BFHTYTKAGXGUKJ-UHFFFAOYSA-N 0 0 461.917 2.885 1 0 JFAFRN CC(C)Cn1c2cn(Cc3ccc(O)c(I)c3)cc2c(=O)n(C)c1=O ZINC000013603274 562978560 /nfs/dbraw/zinc/97/85/60/562978560.db2.gz RZYHQWDKWCNHHX-UHFFFAOYSA-N 0 0 453.280 2.516 1 0 JFAFRN Nc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1c(F)cccc1F ZINC000013645835 562980706 /nfs/dbraw/zinc/98/07/06/562980706.db2.gz VFSMIYUTPJLQEV-UHFFFAOYSA-N 0 0 462.482 2.745 1 0 JFAFRN CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO ZINC000013656843 562981861 /nfs/dbraw/zinc/98/18/61/562981861.db2.gz BAYDSMPXUOLEQV-IPJJNNNSSA-N 0 0 467.404 2.972 3 0 JFAFRN CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](CC(=O)OC)SC(C)=O ZINC000013731990 562985316 /nfs/dbraw/zinc/98/53/16/562985316.db2.gz JZEPIVKJGNYWHP-GIVPXCGWSA-N 0 0 475.611 2.815 1 0 JFAFRN CCCCc1nc2ccn(CC(N)=O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013736760 562985977 /nfs/dbraw/zinc/98/59/77/562985977.db2.gz XMZLTEXZGOCLFC-UHFFFAOYSA-N 0 0 482.548 2.921 1 0 JFAFRN CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3c4ccccc4CNC3=O)CC2)cc1 ZINC000013744292 562987808 /nfs/dbraw/zinc/98/78/08/562987808.db2.gz ARYCLQZCSNCCEN-UHFFFAOYSA-N 0 0 450.539 2.926 1 0 JFAFRN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1 ZINC000013759560 562989300 /nfs/dbraw/zinc/98/93/00/562989300.db2.gz OVROCRRDOHIOQB-SFTDATJTSA-N 0 0 468.554 2.503 1 0 JFAFRN 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