smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOC(=O)CN1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000001809485 194144383 /nfs/dbraw/zinc/14/43/83/194144383.db2.gz WBAAHEULSWHMON-PFONDFGASA-N 0 0 469.382 3.340 40 10 JGCBRN CCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1 ZINC000009064477 194518389 /nfs/dbraw/zinc/51/83/89/194518389.db2.gz JKULFFHLXSSHNG-UHFFFAOYSA-N 0 0 458.540 3.229 40 10 JGCBRN CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000020608655 195182262 /nfs/dbraw/zinc/18/22/62/195182262.db2.gz NWXFRAPXBQHRPB-ODFZLOHPSA-N 0 0 461.587 3.254 40 10 JGCBRN CCOc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(I)c1OC(C)=O ZINC000058866195 195385716 /nfs/dbraw/zinc/38/57/16/195385716.db2.gz DRXDUDWSRVFLSX-UHFFFAOYSA-N 0 0 486.258 3.369 40 10 JGCBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000059139176 195392480 /nfs/dbraw/zinc/39/24/80/195392480.db2.gz RUABPRMUEVLZMG-UHFFFAOYSA-N 0 0 455.492 3.171 40 10 JGCBRN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C2=N)S1 ZINC000041085265 519766627 /nfs/dbraw/zinc/76/66/27/519766627.db2.gz XHJQMCVZDCXPEX-QNPDVEALSA-N 0 0 486.531 3.146 40 10 JGCBRN CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N1C(=O)/C(=C\c2cccc(O)c2)SC1=S ZINC000008665141 520544483 /nfs/dbraw/zinc/54/44/83/520544483.db2.gz AVOVUJKJWVMOFW-ZONYTPJBSA-N 0 0 479.539 3.443 40 10 JGCBRN CCOc1c(Br)cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC ZINC000033413567 520588760 /nfs/dbraw/zinc/58/87/60/520588760.db2.gz VXFICDGDHRUBDS-SXGWCWSVSA-N 0 0 494.367 3.310 40 10 JGCBRN CCCN(CC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000013424038 521618266 /nfs/dbraw/zinc/61/82/66/521618266.db2.gz HUMOUKHZXQLWCU-VKAVYKQESA-N 0 0 460.625 3.477 40 10 JGCBRN COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCc1ccccc1C ZINC000041077808 521943052 /nfs/dbraw/zinc/94/30/52/521943052.db2.gz JWFKTYNENPTZCD-HRIUQOHOSA-N 0 0 484.559 3.204 40 10 JGCBRN Cc1ccc(C)c(N(CCCC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000013671623 524117958 /nfs/dbraw/zinc/11/79/58/524117958.db2.gz PSCUSQNLQIWPCJ-UHFFFAOYSA-N 0 0 459.612 3.003 40 10 JGCBRN Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4)cc3)CC2)cc1 ZINC000022524517 524633168 /nfs/dbraw/zinc/63/31/68/524633168.db2.gz DVVORXPDLLZBQD-UHFFFAOYSA-N 0 0 455.624 3.453 40 10 JGCBRN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C2=N)S1 ZINC000041077872 525100043 /nfs/dbraw/zinc/10/00/43/525100043.db2.gz FZWOZQNCJLRRQM-KMFLQCEESA-N 0 0 481.534 3.450 40 10 JGCBRN O=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000038771637 526680232 /nfs/dbraw/zinc/68/02/32/526680232.db2.gz JWSDNXKXULAXKS-UHFFFAOYSA-N 0 0 459.587 3.284 40 10 JGCBRN O=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000044885639 526681051 /nfs/dbraw/zinc/68/10/51/526681051.db2.gz KBOHJEYNGAXDRM-UHFFFAOYSA-N 0 0 459.587 3.284 40 10 JGCBRN N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000041084523 526837303 /nfs/dbraw/zinc/83/73/03/526837303.db2.gz RUKUKEVSEWDTMC-IVTJCWFQSA-N 0 0 465.510 3.314 40 10 JGCBRN COc1cc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3c(O)c(O)ccc32)cc(OC)c1OC ZINC000000888807 553826982 /nfs/dbraw/zinc/82/69/82/553826982.db2.gz JFFYDFDSIXHFPC-LFVRLGFBSA-N 0 0 460.552 3.381 40 10 JGCBRN COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC ZINC000002263241 554123200 /nfs/dbraw/zinc/12/32/00/554123200.db2.gz OTCGNNPUIFGYFG-CXUHLZMHSA-N 0 0 475.504 3.167 40 10 JGCBRN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3c(-c4ccc(Cl)cc4)nc4sccn34)C2=N)S1 ZINC000006072818 554501419 /nfs/dbraw/zinc/50/14/19/554501419.db2.gz DXJNZXHHVCOOLF-YBWZPROESA-N 0 0 490.979 3.337 40 10 JGCBRN CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000008036059 554563898 /nfs/dbraw/zinc/56/38/98/554563898.db2.gz NGTFSTOWJQOHNB-SRCYTUNASA-N 0 0 467.541 3.444 40 10 JGCBRN COc1ccc(N2CCN([C@H](CC(C)C)c3nnnn3CS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000013505416 555466318 /nfs/dbraw/zinc/46/63/18/555466318.db2.gz PTTWFCPMXBWZIV-XMMPIXPASA-N 0 0 498.653 3.331 40 10 JGCBRN CN(C)c1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000013505478 555466711 /nfs/dbraw/zinc/46/67/11/555466711.db2.gz LMJCXIAUCQOPGX-VWLOTQADSA-N 0 0 485.592 3.122 40 10 JGCBRN COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000013669084 555558703 /nfs/dbraw/zinc/55/87/03/555558703.db2.gz XSZFCCUDZKAWBK-UHFFFAOYSA-N 0 0 451.976 3.031 40 10 JGCBRN CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000013674803 555565994 /nfs/dbraw/zinc/56/59/94/555565994.db2.gz CWURNENRKCYSFW-UHFFFAOYSA-N 0 0 479.602 3.419 40 10 JGCBRN CC[C@@H](C(=O)N1CCN(c2ccc(OC)cc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000013712347 555589809 /nfs/dbraw/zinc/58/98/09/555589809.db2.gz CLBCANIOEFQROI-NRFANRHFSA-N 0 0 466.003 3.242 40 10 JGCBRN COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000010113244 555626617 /nfs/dbraw/zinc/62/66/17/555626617.db2.gz PPSGNCVGOQBWGJ-UHFFFAOYSA-N 0 0 457.596 3.400 40 10 JGCBRN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccccc2)cc1 ZINC000010113328 555626978 /nfs/dbraw/zinc/62/69/78/555626978.db2.gz IHWLNVPFWYPEDC-UHFFFAOYSA-N 0 0 479.602 3.343 40 10 JGCBRN C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000010113423 555627147 /nfs/dbraw/zinc/62/71/47/555627147.db2.gz NYAUZWKKCKPCFV-HNNXBMFYSA-N 0 0 486.421 3.301 40 10 JGCBRN COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000020150598 555666680 /nfs/dbraw/zinc/66/66/80/555666680.db2.gz SXKUDXNGNIIOFW-VWEIPLKFSA-N 0 0 485.581 3.007 40 10 JGCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3cccc(OCC(C)C)c3)CC2)c([N+](=O)[O-])c1 ZINC000014269029 555757628 /nfs/dbraw/zinc/75/76/28/555757628.db2.gz BXGMDLSYLPCYEQ-UHFFFAOYSA-N 0 0 472.567 3.475 40 10 JGCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1 ZINC000014273718 555774248 /nfs/dbraw/zinc/77/42/48/555774248.db2.gz ZBUMXHPOCRXKKQ-UHFFFAOYSA-N 0 0 479.356 3.203 40 10 JGCBRN COc1ccccc1C(=O)NN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000011565582 555787845 /nfs/dbraw/zinc/78/78/45/555787845.db2.gz XAJVBBOFBBUCEH-GZTJUZNOSA-N 0 0 460.533 3.267 40 10 JGCBRN COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000022247090 555897256 /nfs/dbraw/zinc/89/72/56/555897256.db2.gz SELWGSISQVITCY-VWLOTQADSA-N 0 0 497.592 3.073 40 10 JGCBRN C[C@@H]1CCC[C@@H](NC(=O)Cn2c(=O)/c(=C\c3ccc(N(C)C)cc3)s/c2=C\C(=O)C(C)(C)C)[C@@H]1C ZINC000013097216 556293335 /nfs/dbraw/zinc/29/33/35/556293335.db2.gz XTUCJUIMBLKLHX-NKTLHORMSA-N 0 0 497.705 3.141 40 10 JGCBRN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1OC ZINC000018285088 556318989 /nfs/dbraw/zinc/31/89/89/556318989.db2.gz NGRYVPMDRVOYNT-XPWALMASSA-N 0 0 483.476 3.399 40 10 JGCBRN COc1ccc(N2CCN([C@H](c3nnnn3C(C)(C)C)c3cc4ccc(C)cc4[nH]c3=O)CC2)cc1 ZINC000019221857 556335263 /nfs/dbraw/zinc/33/52/63/556335263.db2.gz XFSLFFJLMFGFRX-DEOSSOPVSA-N 0 0 487.608 3.498 40 10 JGCBRN COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000032116412 556423288 /nfs/dbraw/zinc/42/32/88/556423288.db2.gz ASDPLUXRRNVUHI-UHFFFAOYSA-N 0 0 497.592 3.374 40 10 JGCBRN CN(C)c1ccc(/C=C2\SC(=S)N(NC(=O)Cn3c(=O)sc4ccccc43)C2=O)cc1 ZINC000032594778 556449367 /nfs/dbraw/zinc/44/93/67/556449367.db2.gz GPBHIAAWERLUCH-BOPFTXTBSA-N 0 0 470.601 3.062 40 10 JGCBRN Cn1c(=O)c2ccccc2nc1Sc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1[N+](=O)[O-] ZINC000059488556 569605430 /nfs/dbraw/zinc/60/54/30/569605430.db2.gz IDRPVPGROHOKOI-UHFFFAOYSA-N 0 0 467.459 3.212 40 10 JGCBRN CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)OC3(CCCC3)OC2=O)C1 ZINC000059489891 569605929 /nfs/dbraw/zinc/60/59/29/569605929.db2.gz WIUBUBDDAHMCQW-KRWDZBQOSA-N 0 0 485.537 3.433 40 10 JGCBRN COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(/C=C3/C(=O)NN(c4ccccc4)C3=O)c2C)cc1 ZINC000035201221 569678065 /nfs/dbraw/zinc/67/80/65/569678065.db2.gz SPBMLRZCORSUCT-JYBCESJWSA-N 0 0 459.502 3.496 40 10 JGCBRN Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000100496706 569762492 /nfs/dbraw/zinc/76/24/92/569762492.db2.gz WXCOMJMKZJXOSQ-GHVJWSGMSA-N 0 0 476.433 3.403 40 10 JGCBRN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 ZINC000039945512 569812452 /nfs/dbraw/zinc/81/24/52/569812452.db2.gz SPFNVFAVFSPQCN-SPNOPHAYSA-N 0 0 464.486 3.221 40 10 JGCBRN COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(OC)c1 ZINC000102675387 569815527 /nfs/dbraw/zinc/81/55/27/569815527.db2.gz BNLUUXSORDROHV-DNVJHFABSA-N 0 0 483.476 3.399 40 10 JGCBRN CN1C[C@@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000102768773 569823485 /nfs/dbraw/zinc/82/34/85/569823485.db2.gz RNVQQSNUVRKHEQ-PKKBDPGCSA-N 0 0 476.583 3.351 40 10 JGCBRN O=C(NN1C(=O)/C(=C/c2ccc(I)o2)SC1=S)c1ccccc1 ZINC000040846760 569834723 /nfs/dbraw/zinc/83/47/23/569834723.db2.gz AVTWDWNRNPRQFQ-FLIBITNWSA-N 0 0 456.286 3.430 40 10 JGCBRN Cc1ccc(COc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1 ZINC000041077791 569835782 /nfs/dbraw/zinc/83/57/82/569835782.db2.gz KGVJFQCJDPKLGU-JMCWYTMQSA-N 0 0 454.533 3.195 40 10 JGCBRN Cc1cccc(COc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)c1 ZINC000041077795 569835789 /nfs/dbraw/zinc/83/57/89/569835789.db2.gz JJTKDWQBBVSSSS-JMCWYTMQSA-N 0 0 454.533 3.195 40 10 JGCBRN Cc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)c1 ZINC000041077754 569835812 /nfs/dbraw/zinc/83/58/12/569835812.db2.gz CUAQULLNVGBEBX-RYEIUNSYSA-N 0 0 498.586 3.383 40 10 JGCBRN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCCCOc4ccccc4)cc3)C2=N)S1 ZINC000041077771 569835826 /nfs/dbraw/zinc/83/58/26/569835826.db2.gz MIKPCILBQINLNL-FJRYHWHXSA-N 0 0 484.559 3.156 40 10 JGCBRN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C2=N)S1 ZINC000041083870 569836561 /nfs/dbraw/zinc/83/65/61/569836561.db2.gz JQUSUHKJWRFNFE-ATKCCKKESA-N 0 0 459.528 3.245 40 10 JGCBRN N=C1/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000041084509 569836714 /nfs/dbraw/zinc/83/67/14/569836714.db2.gz SXDILZFHVDLRIH-PCHQCWAOSA-N 0 0 492.517 3.083 40 10 JGCBRN C=c1[nH]c(=S)n(-c2ccc(F)cc2)c(=O)c1=Cc1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000111505585 569860997 /nfs/dbraw/zinc/86/09/97/569860997.db2.gz BYXKFUMGCNYSPB-HMAPJEAMSA-N 0 0 475.545 3.467 40 10 JGCBRN COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000112298039 569861259 /nfs/dbraw/zinc/86/12/59/569861259.db2.gz OMLBWOPEMQDNAF-QJOMJCCJSA-N 0 0 476.558 3.157 40 10 JGCBRN Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000113967846 569862768 /nfs/dbraw/zinc/86/27/68/569862768.db2.gz UMBJMYSKKIORFY-UHFFFAOYSA-N 0 0 459.612 3.003 40 10 JGCBRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1O ZINC000223142216 569900898 /nfs/dbraw/zinc/90/08/98/569900898.db2.gz RAMRJEJYAURZSD-LOSJGSFVSA-N 0 0 477.634 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Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc2Cl)cc1 ZINC000408960668 570085726 /nfs/dbraw/zinc/08/57/26/570085726.db2.gz HSMBJXYWZAKDOY-UHFFFAOYSA-N 0 0 457.939 3.265 40 10 JGCBRN CC(C)COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O ZINC000409041534 570107646 /nfs/dbraw/zinc/10/76/46/570107646.db2.gz JXUGUBIOROELHD-UHFFFAOYSA-N 0 0 462.163 3.161 40 10 JGCBRN COc1ccc(N2CCN(Cc3ccccc3OCc3ccccn3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257289015 570135260 /nfs/dbraw/zinc/13/52/60/570135260.db2.gz PWQGVCDFMXNNCD-VWLOTQADSA-N 0 0 460.578 3.448 40 10 JGCBRN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000409146922 570147466 /nfs/dbraw/zinc/14/74/66/570147466.db2.gz VPAZHKFJMINVIW-PDGQHHTCSA-N 0 0 467.551 3.249 40 10 JGCBRN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000409156811 570150853 /nfs/dbraw/zinc/15/08/53/570150853.db2.gz TXCPXPSILOZUEQ-MOSHPQCFSA-N 0 0 482.518 3.415 40 10 JGCBRN COc1cc(N2CCCCC2)ccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O ZINC000409212902 570170753 /nfs/dbraw/zinc/17/07/53/570170753.db2.gz RSBQJHQGVLPMOG-DEDYPNTBSA-N 0 0 452.486 3.356 40 10 JGCBRN CCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(N)=O ZINC000409215825 570172324 /nfs/dbraw/zinc/17/23/24/570172324.db2.gz FPEXKOZFLNOMGE-LSCVHKIXSA-N 0 0 458.517 3.084 40 10 JGCBRN Cc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1 ZINC000409227256 570176227 /nfs/dbraw/zinc/17/62/27/570176227.db2.gz UUEDEFDWBMOHIM-UHFFFAOYSA-N 0 0 464.330 3.234 40 10 JGCBRN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)CC2)cc1 ZINC000409227798 570176365 /nfs/dbraw/zinc/17/63/65/570176365.db2.gz RCLFIIZNKRIRTL-GOSISDBHSA-N 0 0 478.014 3.098 40 10 JGCBRN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 ZINC000409241947 570182409 /nfs/dbraw/zinc/18/24/09/570182409.db2.gz PKGWTRGWINBRGQ-YBFXNURJSA-N 0 0 486.481 3.246 40 10 JGCBRN COc1ccc(N2CCN(C(=O)CN3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)CC2)cc1 ZINC000057688557 195357412 /nfs/dbraw/zinc/35/74/12/195357412.db2.gz DTABNUPKFGPCQC-UHFFFAOYSA-N 0 0 495.624 3.429 40 10 JGCBRN COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(I)c1OC(C)=O ZINC000058856490 195385418 /nfs/dbraw/zinc/38/54/18/195385418.db2.gz FGUWZEBOIQRMLC-UHFFFAOYSA-N 0 0 486.258 3.369 40 10 JGCBRN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000059109612 195389343 /nfs/dbraw/zinc/38/93/43/195389343.db2.gz DCMSPRIFUKUDPG-UHFFFAOYSA-N 0 0 451.483 3.036 40 10 JGCBRN CC1=NN(c2cccc(C)c2)C(=O)C1=CNNc1nc2ccc(Br)cc2c(=O)[nH]1 ZINC000016349455 520894938 /nfs/dbraw/zinc/89/49/38/520894938.db2.gz JZUJSQLHISIQFP-MHWRWJLKSA-N 0 0 453.300 3.217 40 10 JGCBRN COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)cc(OC)c1O ZINC000016606772 524585384 /nfs/dbraw/zinc/58/53/84/524585384.db2.gz ZAVYQNBPBYVYTI-QGZVFWFLSA-N 0 0 462.300 3.439 40 10 JGCBRN Cc1cc(N(CCO)CCO)ccc1C(c1ccccc1)c1ccc(N(CCO)CCO)cc1C ZINC000004523065 525033635 /nfs/dbraw/zinc/03/36/35/525033635.db2.gz VEIGYVIYTMCQKW-UHFFFAOYSA-N 0 0 478.633 3.066 40 10 JGCBRN Cn1c(Sc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000020427907 527089334 /nfs/dbraw/zinc/08/93/34/527089334.db2.gz RYGZQZLRFWSYCU-UHFFFAOYSA-N 0 0 466.504 3.296 40 10 JGCBRN COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000002121321 554056242 /nfs/dbraw/zinc/05/62/42/554056242.db2.gz RVJXAJSAYXLVMK-GBJDKNRMSA-N 0 0 495.626 3.094 40 10 JGCBRN COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc(OC)c1OC ZINC000006136334 554508205 /nfs/dbraw/zinc/50/82/05/554508205.db2.gz XMWLPIOEGQCDCV-FOWTUZBSSA-N 0 0 459.549 3.337 40 10 JGCBRN N=C1/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N=C2SC=NN21 ZINC000006245467 554521926 /nfs/dbraw/zinc/52/19/26/554521926.db2.gz DENRIVXGJUSBEW-TUQWILOLSA-N 0 0 491.348 3.466 40 10 JGCBRN COc1ccc(N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 ZINC000008831775 554723803 /nfs/dbraw/zinc/72/38/03/554723803.db2.gz LADWQYKKZFAEDQ-UHFFFAOYSA-N 0 0 469.498 3.464 40 10 JGCBRN COc1cc(C(=O)NN2C(=O)/C(=C\c3nc4ccccc4n3C)SC2=S)cc(OC)c1OC ZINC000008869984 554764304 /nfs/dbraw/zinc/76/43/04/554764304.db2.gz XPMRMMRONJYTED-GZTJUZNOSA-N 0 0 484.559 3.145 40 10 JGCBRN CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)CC1 ZINC000009444714 555217818 /nfs/dbraw/zinc/21/78/18/555217818.db2.gz ABZQLYXZYWQTLP-OBGWFSINSA-N 0 0 461.609 3.277 40 10 JGCBRN CCC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013505399 555466352 /nfs/dbraw/zinc/46/63/52/555466352.db2.gz GADLPXFDGNSMAG-HSZRJFAPSA-N 0 0 484.626 3.085 40 10 JGCBRN COc1ccc(N2CCN([C@H](c3nnnn3CCc3ccc(OC)c(OC)c3)C(C)C)CC2)cc1 ZINC000013505557 555466918 /nfs/dbraw/zinc/46/69/18/555466918.db2.gz KLQDVDNBIUXOEE-VWLOTQADSA-N 0 0 480.613 3.461 40 10 JGCBRN COc1ccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000013671381 555562939 /nfs/dbraw/zinc/56/29/39/555562939.db2.gz IFAZXVSECGXLKN-UHFFFAOYSA-N 0 0 451.976 3.031 40 10 JGCBRN COc1ccc2c(c1)C=C[C@H]1[C@H]3C(=O)N(c4cc(Cl)ccc4OC)C(=O)[C@@H]3[C@H](C(C)=O)N21 ZINC000013680801 555573450 /nfs/dbraw/zinc/57/34/50/555573450.db2.gz BTGSXHANEPLYNO-XGARDCMYSA-N 0 0 452.894 3.336 40 10 JGCBRN CC[C@@H](C(=O)N1CCN(c2ccc(OC)cc2)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000013714507 555592056 /nfs/dbraw/zinc/59/20/56/555592056.db2.gz OPIVGSZAIVMMNR-NRFANRHFSA-N 0 0 466.003 3.242 40 10 JGCBRN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CCN(C)CC3)C2=O)cc1 ZINC000020227402 555718089 /nfs/dbraw/zinc/71/80/89/555718089.db2.gz MRNXZQNTTXXXDL-MNDPQUGUSA-N 0 0 475.636 3.009 40 10 JGCBRN CC(NCCc1ccc(S(N)(=O)=O)cc1)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000020287987 555756346 /nfs/dbraw/zinc/75/63/46/555756346.db2.gz PGKYXELSDONQAD-QJOMJCCJSA-N 0 0 478.549 3.330 40 10 JGCBRN CC(NCCc1ccc(S(N)(=O)=O)cc1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000020287983 555756374 /nfs/dbraw/zinc/75/63/74/555756374.db2.gz GEMRPPGCEVYTGH-NKFKGCMQSA-N 0 0 460.559 3.191 40 10 JGCBRN COc1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000022247086 555897259 /nfs/dbraw/zinc/89/72/59/555897259.db2.gz SELWGSISQVITCY-RUZDIDTESA-N 0 0 497.592 3.073 40 10 JGCBRN CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\N1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000017223236 556242854 /nfs/dbraw/zinc/24/28/54/556242854.db2.gz AVOVUJKJWVMOFW-SXYCWNMWSA-N 0 0 479.539 3.443 40 10 JGCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(SC)c(C(=O)N4CCCC4)c3)CC2)cc1 ZINC000026114854 556245440 /nfs/dbraw/zinc/24/54/40/556245440.db2.gz ROLNSUUEFIESMN-UHFFFAOYSA-N 0 0 475.636 3.164 40 10 JGCBRN CN(C)c1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000019584849 556355223 /nfs/dbraw/zinc/35/52/23/556355223.db2.gz LZNBVCVJRRDDKL-QHCPKHFHSA-N 0 0 463.586 3.385 40 10 JGCBRN COC(=O)[C@]1(Cc2ccc3c(c2)C=CC(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)c(O)c1 ZINC000031162748 556393398 /nfs/dbraw/zinc/39/33/98/556393398.db2.gz DHAXSUMTBBBFBJ-RUZDIDTESA-N 0 0 452.459 3.351 40 10 biogenic,in-vitro JGCBRN COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)SC2=S)cc1 ZINC000032124602 556427451 /nfs/dbraw/zinc/42/74/51/556427451.db2.gz ZFLUEJMENIHVRH-BOPFTXTBSA-N 0 0 491.572 3.234 40 10 JGCBRN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCc3ccc(O)c(O)c3)C2=O)cc1 ZINC000054360626 569590095 /nfs/dbraw/zinc/59/00/95/569590095.db2.gz TXODHKQHDDXDDQ-ZHZULCJRSA-N 0 0 472.588 3.447 40 10 JGCBRN COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(F)c(N4CCCC4)cc3C)C2=O)cc1 ZINC000033386513 569625525 /nfs/dbraw/zinc/62/55/25/569625525.db2.gz DSRPCNGLLDJHED-MOSHPQCFSA-N 0 0 452.486 3.274 40 10 JGCBRN Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1N1CCOCC1 ZINC000033616722 569628884 /nfs/dbraw/zinc/62/88/84/569628884.db2.gz JEZFFFKOOIHXOY-HAHDFKILSA-N 0 0 477.586 3.453 40 10 JGCBRN COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c1 ZINC000100417672 569759807 /nfs/dbraw/zinc/75/98/07/569759807.db2.gz VMKMGFPFYITLHQ-BHIFYINESA-N 0 0 453.450 3.390 40 10 JGCBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000101623046 569801956 /nfs/dbraw/zinc/80/19/56/569801956.db2.gz GJBKHERUHLYHAT-NJYVYQBISA-N 0 0 468.421 3.290 40 10 JGCBRN CCc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c1C ZINC000041077697 569835645 /nfs/dbraw/zinc/83/56/45/569835645.db2.gz VFQGEVLGVOKPOX-HLLBZCHMSA-N 0 0 455.565 3.278 40 10 JGCBRN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4OC)c3C)C2=N)S1 ZINC000041083821 569836516 /nfs/dbraw/zinc/83/65/16/569836516.db2.gz DQLLTUCMPSHWBZ-AXPJIBDUSA-N 0 0 471.564 3.114 40 10 JGCBRN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C2=N)S1 ZINC000041083826 569836534 /nfs/dbraw/zinc/83/65/34/569836534.db2.gz IAYDQGZRVOZYHD-JMCWYTMQSA-N 0 0 455.565 3.414 40 10 JGCBRN Cc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000041084349 569836616 /nfs/dbraw/zinc/83/66/16/569836616.db2.gz BCHLMDHIQDTZOH-YZQMTWDLSA-N 0 0 452.515 3.142 40 10 JGCBRN 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COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000010113634 555627762 /nfs/dbraw/zinc/62/77/62/555627762.db2.gz VVVCYMCPRDICPR-UHFFFAOYSA-N 0 0 457.596 3.400 40 10 JGCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3cc(Cl)ccc3OC)CC2)c([N+](=O)[O-])c1 ZINC000014269025 555757326 /nfs/dbraw/zinc/75/73/26/555757326.db2.gz OLPNHZXTYIBSPO-UHFFFAOYSA-N 0 0 464.931 3.102 40 10 JGCBRN COc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCOCC1 ZINC000023215498 556031315 /nfs/dbraw/zinc/03/13/15/556031315.db2.gz TUMCWWBKLAKMFZ-MOSHPQCFSA-N 0 0 488.562 3.478 40 10 JGCBRN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)CC2)cc1 ZINC000026111578 556243131 /nfs/dbraw/zinc/24/31/31/556243131.db2.gz HHRUVOUKPPVYPL-UHFFFAOYSA-N 0 0 485.650 3.018 40 10 JGCBRN COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000019584896 556355378 /nfs/dbraw/zinc/35/53/78/556355378.db2.gz JBGYSLNZBCIAIR-DELVEFKNSA-N 0 0 469.541 3.271 40 10 JGCBRN COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1 ZINC000031162737 556393335 /nfs/dbraw/zinc/39/33/35/556393335.db2.gz ABJOCPBDVGJFLG-VWLOTQADSA-N 0 0 454.475 3.381 40 10 biogenic,in-vitro JGCBRN COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1 ZINC000031162741 556393357 /nfs/dbraw/zinc/39/33/57/556393357.db2.gz ABJOCPBDVGJFLG-RUZDIDTESA-N 0 0 454.475 3.381 40 10 biogenic,in-vitro JGCBRN CCOCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1 ZINC000031476963 556397422 /nfs/dbraw/zinc/39/74/22/556397422.db2.gz ALXCWDABTQQKAH-UHFFFAOYSA-N 0 0 496.541 3.247 40 10 JGCBRN CCCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC ZINC000032110006 556420466 /nfs/dbraw/zinc/42/04/66/556420466.db2.gz IDJIDOUGDFGKGU-MDWZMJQESA-N 0 0 460.293 3.195 40 10 JGCBRN C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000032814307 556501856 /nfs/dbraw/zinc/50/18/56/556501856.db2.gz ODFXFIOCDRRGRI-CHJUCYJUSA-N 0 0 495.503 3.483 40 10 JGCBRN O=C1N[C@@H](c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)Oc2ccccc21 ZINC000059488827 569605532 /nfs/dbraw/zinc/60/55/32/569605532.db2.gz BMZZSJVCNPEXGG-AREMUKBSSA-N 0 0 488.500 3.467 40 10 JGCBRN O=C1N[C@H](c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)Oc2ccccc21 ZINC000059488826 569605575 /nfs/dbraw/zinc/60/55/75/569605575.db2.gz BMZZSJVCNPEXGG-SANMLTNESA-N 0 0 488.500 3.467 40 10 JGCBRN COc1ccc(N2CCN(C(=O)c3cc(Br)ccc3OC)CC2)c([N+](=O)[O-])c1 ZINC000034860923 569667802 /nfs/dbraw/zinc/66/78/02/569667802.db2.gz BULILQSCYHFUPD-UHFFFAOYSA-N 0 0 450.289 3.337 40 10 JGCBRN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc(F)cc1F ZINC000035104793 569675066 /nfs/dbraw/zinc/67/50/66/569675066.db2.gz HPHZTTAISFZDNX-YBFXNURJSA-N 0 0 459.474 3.476 40 10 JGCBRN CN1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000035851547 569716436 /nfs/dbraw/zinc/71/64/36/569716436.db2.gz RNVQQSNUVRKHEQ-DPSWKAHMSA-N 0 0 476.583 3.351 40 10 JGCBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OCC ZINC000096562588 569741228 /nfs/dbraw/zinc/74/12/28/569741228.db2.gz FKBYNVUNXDSBTD-FOOJEKODSA-N 0 0 491.613 3.263 40 10 JGCBRN Cc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1 ZINC000041077779 569835783 /nfs/dbraw/zinc/83/57/83/569835783.db2.gz XXXJXUZJYMETGZ-CQNRAENFSA-N 0 0 498.586 3.464 40 10 JGCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000041077956 569835934 /nfs/dbraw/zinc/83/59/34/569835934.db2.gz FKWAHCRRUKBGDD-UHFFFAOYSA-N 0 0 467.330 3.374 40 10 JGCBRN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000041077861 569835956 /nfs/dbraw/zinc/83/59/56/569835956.db2.gz QWXBNTJTNXBLTA-PCHQCWAOSA-N 0 0 493.570 3.342 40 10 JGCBRN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(S(=O)(=O)CC)SC4=NC3=O)o2)cc1 ZINC000041083898 569836496 /nfs/dbraw/zinc/83/64/96/569836496.db2.gz IOWKSQQEQIMWKU-OTLVRQKTSA-N 0 0 486.531 3.135 40 10 JGCBRN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C2=N)S1 ZINC000041084126 569836597 /nfs/dbraw/zinc/83/65/97/569836597.db2.gz YYTOVHFAQGGJTG-RMXFNUKNSA-N 0 0 472.523 3.416 40 10 JGCBRN Cc1ccc(C(=O)Oc2ccc(/C=C3\C(=O)N=C4SC(N5CCOCC5)=NN4C3=N)cc2)cc1 ZINC000041084555 569836729 /nfs/dbraw/zinc/83/67/29/569836729.db2.gz ZWBILOGSQSODHD-DULIVUPNSA-N 0 0 475.530 3.123 40 10 JGCBRN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12 ZINC000169680799 569870745 /nfs/dbraw/zinc/87/07/45/569870745.db2.gz WBJXADDPQYIAFJ-YPAWHYETSA-N 0 0 485.423 3.250 40 10 JGCBRN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000169694391 569871488 /nfs/dbraw/zinc/87/14/88/569871488.db2.gz GJYYRYPGPPBBPP-NJDAHSKKSA-N 0 0 486.411 3.429 40 10 JGCBRN CCN(CC)c1ccc(CNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 ZINC000222830911 569892129 /nfs/dbraw/zinc/89/21/29/569892129.db2.gz ZYQVPYFOKICOAS-OAQYLSRUSA-N 0 0 466.003 3.420 40 10 JGCBRN COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)cc1OC ZINC000223121880 569900143 /nfs/dbraw/zinc/90/01/43/569900143.db2.gz NDNLHLKNVJCIHH-IBGZPJMESA-N 0 0 489.638 3.438 40 10 JGCBRN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cc(C)ccn1 ZINC000223148656 569901139 /nfs/dbraw/zinc/90/11/39/569901139.db2.gz WOUIDHAEHGTZBX-RPBOFIJWSA-N 0 0 476.650 3.497 40 10 JGCBRN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccc(C)cn1 ZINC000223149089 569901184 /nfs/dbraw/zinc/90/11/84/569901184.db2.gz JJNJSDAWYWIKJV-JWQCQUIFSA-N 0 0 476.650 3.497 40 10 JGCBRN COc1ccc(-n2c(C)ccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 ZINC000223163997 569901620 /nfs/dbraw/zinc/90/16/20/569901620.db2.gz XVKJPAYPNKISNK-RPBOFIJWSA-N 0 0 477.634 3.494 40 10 JGCBRN CCN(CC)c1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 ZINC000223444479 569911620 /nfs/dbraw/zinc/91/16/20/569911620.db2.gz FEYXIIARFKFZTK-HXUWFJFHSA-N 0 0 451.976 3.030 40 10 JGCBRN COC(=O)c1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCO)c2C)c1 ZINC000223599361 569917384 /nfs/dbraw/zinc/91/73/84/569917384.db2.gz QSMYFVMDEKDVOA-VXKWHMMOSA-N 0 0 450.564 3.241 40 10 JGCBRN COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000223603995 569917572 /nfs/dbraw/zinc/91/75/72/569917572.db2.gz SRPVUIFVOTXVCE-UHFFFAOYSA-N 0 0 459.612 3.185 40 10 JGCBRN CS(=O)(=O)N(CCCC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000224370323 569942380 /nfs/dbraw/zinc/94/23/80/569942380.db2.gz ZHWIOBRIMYGBFY-UHFFFAOYSA-N 0 0 487.622 3.311 40 10 JGCBRN CC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)s1 ZINC000225219953 569983310 /nfs/dbraw/zinc/98/33/10/569983310.db2.gz GIFYLVLVXPFQPX-HNNXBMFYSA-N 0 0 451.618 3.408 40 10 JGCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(C)c(C(=O)N4CCCCC4)c3)CC2)cc1 ZINC000408635905 569986202 /nfs/dbraw/zinc/98/62/02/569986202.db2.gz JJUIOIBEETXIJK-UHFFFAOYSA-N 0 0 457.596 3.141 40 10 JGCBRN 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ZINC000409138486 570143395 /nfs/dbraw/zinc/14/33/95/570143395.db2.gz COMHUZIXAGEVPZ-JAIQZWGSSA-N 0 0 466.588 3.200 40 10 JGCBRN CCc1cccc2c(/C=C3\SC(=S)N(CCOC)C3=O)cn(CC(=O)NC[C@H]3CCCO3)c21 ZINC000409141165 570144617 /nfs/dbraw/zinc/14/46/17/570144617.db2.gz IXLXNEFUVUXBGB-BDBXIWDTSA-N 0 0 487.647 3.347 40 10 JGCBRN COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c2C)c1C ZINC000409144709 570146232 /nfs/dbraw/zinc/14/62/32/570146232.db2.gz OSMFAAQDUUHPCM-FYJGNVAPSA-N 0 0 497.573 3.084 40 10 JGCBRN CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(CCOC)c3C)N(CC(=O)OC)C2=S)cc1 ZINC000409145655 570146733 /nfs/dbraw/zinc/14/67/33/570146733.db2.gz RJVMIKNYIQKVIY-STZFKDTASA-N 0 0 471.579 3.298 40 10 JGCBRN CCN1C(=O)/C(=C/c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)SC1=S ZINC000409148379 570148120 /nfs/dbraw/zinc/14/81/20/570148120.db2.gz YKIGBCWMFKWZAS-PXNMLYILSA-N 0 0 482.425 3.388 40 10 JGCBRN C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260803023 570158637 /nfs/dbraw/zinc/15/86/37/570158637.db2.gz XAEXGRNVNQQTJN-VQTJNVASSA-N 0 0 471.623 3.435 40 10 JGCBRN CCN1C(=O)C(=Cc2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)C(=O)N(CC)C1=S ZINC000409208837 570168510 /nfs/dbraw/zinc/16/85/10/570168510.db2.gz DPVNRWNURDCCGB-UHFFFAOYSA-N 0 0 479.558 3.169 40 10 JGCBRN CN(C)c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br ZINC000409210532 570169423 /nfs/dbraw/zinc/16/94/23/570169423.db2.gz JIWVXKTWBBMNEP-MHWRWJLKSA-N 0 0 461.291 3.186 40 10 JGCBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O ZINC000409223339 570175233 /nfs/dbraw/zinc/17/52/33/570175233.db2.gz FHXYAFALSRJAQC-XMHGGMMESA-N 0 0 452.486 3.356 40 10 JGCBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000409230023 570177427 /nfs/dbraw/zinc/17/74/27/570177427.db2.gz ATRVLLLGXTVJTI-RGVLZGJSSA-N 0 0 488.500 3.363 40 10 JGCBRN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)CC2)cc1 ZINC000408526693 570186092 /nfs/dbraw/zinc/18/60/92/570186092.db2.gz BUJSQVNVOPEUGN-UHFFFAOYSA-N 0 0 499.564 3.363 40 10 JGCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1cc(C)ccc1C ZINC000409252529 570186199 /nfs/dbraw/zinc/18/61/99/570186199.db2.gz CDPSCSLSAVRTGI-UHFFFAOYSA-N 0 0 487.965 3.287 40 10 JGCBRN CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000009262383 194644443 /nfs/dbraw/zinc/64/44/43/194644443.db2.gz IRSLNKGLUALEAZ-FCHUYYIVSA-N 0 0 450.539 3.254 40 10 JGCBRN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(Br)cc3)C2=N)S1 ZINC000041085294 519766644 /nfs/dbraw/zinc/76/66/44/519766644.db2.gz GGMNPNZNRPPCHT-NOOFILGISA-N 0 0 455.359 3.097 40 10 JGCBRN CCN1C(=O)/C(=C/c2cc(C)n(C[C@H]3CCCO3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000033592457 521510729 /nfs/dbraw/zinc/51/07/29/521510729.db2.gz VUXBPMFJSVGRAJ-MNQDVBFDSA-N 0 0 499.633 3.212 40 10 JGCBRN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C2=N)S1 ZINC000041083818 521630845 /nfs/dbraw/zinc/63/08/45/521630845.db2.gz NPAHJRVWIPMIDN-GLNJVZSPSA-N 0 0 471.564 3.114 40 10 JGCBRN COC(=O)[C@@]1(Cc2ccc3c(c2)C=CC(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)c(O)c1 ZINC000031162745 523838152 /nfs/dbraw/zinc/83/81/52/523838152.db2.gz DHAXSUMTBBBFBJ-VWLOTQADSA-N 0 0 452.459 3.351 40 10 biogenic,in-vitro JGCBRN COc1ccc(CCN2C(=O)/C(=C3\c4ccccc4N(C(C)=O)C3=O)SC2=S)cc1OC ZINC000008821620 523943795 /nfs/dbraw/zinc/94/37/95/523943795.db2.gz CASYKAHAHKZXQE-VXPUYCOJSA-N 0 0 468.556 3.411 40 10 JGCBRN Cc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000041084375 526085029 /nfs/dbraw/zinc/08/50/29/526085029.db2.gz ZHQVASWWKKWZPX-QAPXJYDZSA-N 0 0 452.515 3.142 40 10 JGCBRN O=C(NCc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000013613636 526683145 /nfs/dbraw/zinc/68/31/45/526683145.db2.gz ZMOKEFPLXPABQT-UHFFFAOYSA-N 0 0 478.014 3.281 40 10 JGCBRN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)cc1 ZINC000008819598 554705273 /nfs/dbraw/zinc/70/52/73/554705273.db2.gz ICKNIISVKPRJKP-SILNSSARSA-N 0 0 484.599 3.480 40 10 JGCBRN O=C([O-])[C@]1(Cc2c[nH]c3ccccc23)[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000009187268 554959623 /nfs/dbraw/zinc/95/96/23/554959623.db2.gz WQBAYKGKHMVHQK-GFXAMXPBSA-N 0 0 481.508 3.390 40 10 JGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C(C)(C)C)c3cc(OC)ccc3OC)CC2)cc1 ZINC000013504094 555462747 /nfs/dbraw/zinc/46/27/47/555462747.db2.gz ZVWRCZJJTUYHHO-HSZRJFAPSA-N 0 0 466.586 3.366 40 10 JGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C(C)(C)C)c3cccc(OC)c3OC)CC2)cc1 ZINC000013504080 555462763 /nfs/dbraw/zinc/46/27/63/555462763.db2.gz JLYOUIRBHJHHKA-JOCHJYFZSA-N 0 0 466.586 3.366 40 10 JGCBRN COc1ccc(N2CCN([C@@H](c3nnnn3CCc3ccc(OC)c(OC)c3)C(C)C)CC2)cc1 ZINC000013505558 555466984 /nfs/dbraw/zinc/46/69/84/555466984.db2.gz KLQDVDNBIUXOEE-RUZDIDTESA-N 0 0 480.613 3.461 40 10 JGCBRN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000013672561 555564277 /nfs/dbraw/zinc/56/42/77/555564277.db2.gz HRFGPQLQKVUQKI-UHFFFAOYSA-N 0 0 451.548 3.254 40 10 JGCBRN CN(c1ccccc1C(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000010113387 555626973 /nfs/dbraw/zinc/62/69/73/555626973.db2.gz QXBASYARQQTRSD-UHFFFAOYSA-N 0 0 465.575 3.278 40 10 JGCBRN COc1ccc(N2C(=O)/C(=C3\c4ccccc4N(CN4CCN(C)CC4)C3=O)SC2=S)cc1 ZINC000020220169 555716849 /nfs/dbraw/zinc/71/68/49/555716849.db2.gz QLHFDQHNJOXJHC-MRCUWXFGSA-N 0 0 480.615 3.023 40 10 JGCBRN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 ZINC000025692914 556230231 /nfs/dbraw/zinc/23/02/31/556230231.db2.gz SPFNVFAVFSPQCN-QXQWVWGKSA-N 0 0 464.486 3.221 40 10 JGCBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000018249919 556315883 /nfs/dbraw/zinc/31/58/83/556315883.db2.gz GJYYRYPGPPBBPP-HKBOAZHASA-N 0 0 486.411 3.429 40 10 JGCBRN COc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1OC ZINC000018266878 556317468 /nfs/dbraw/zinc/31/74/68/556317468.db2.gz SAYDYYCTSDEPKJ-XPWALMASSA-N 0 0 483.476 3.399 40 10 JGCBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000028627789 556337496 /nfs/dbraw/zinc/33/74/96/556337496.db2.gz QOHXTQHPPFPMJW-VOSMRYOYSA-N 0 0 465.550 3.003 40 10 JGCBRN CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000019501997 556350070 /nfs/dbraw/zinc/35/00/70/556350070.db2.gz NGTFSTOWJQOHNB-YGWSKSRPSA-N 0 0 467.541 3.444 40 10 JGCBRN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1I ZINC000033636171 569629320 /nfs/dbraw/zinc/62/93/20/569629320.db2.gz JPHXMKYYWISYNR-JYRVWZFOSA-N 0 0 477.345 3.454 40 10 JGCBRN CN1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000033821647 569635555 /nfs/dbraw/zinc/63/55/55/569635555.db2.gz XEDGYKMVHBXKDM-DPSWKAHMSA-N 0 0 494.573 3.490 40 10 JGCBRN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000100173878 569754795 /nfs/dbraw/zinc/75/47/95/569754795.db2.gz WBJXADDPQYIAFJ-FSSWDIPSSA-N 0 0 485.423 3.250 40 10 JGCBRN COc1ccccc1N1C(=O)[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O ZINC000100672368 569766448 /nfs/dbraw/zinc/76/64/48/569766448.db2.gz LWIKTGSKAFPMNH-FSSWDIPSSA-N 0 0 453.450 3.390 40 10 JGCBRN O=C(NN1C(=O)/C(=C/[C@@H]2C(=O)Nc3ccc(Br)cc32)SC1=S)c1cccc(O)c1 ZINC000101001321 569778801 /nfs/dbraw/zinc/77/88/01/569778801.db2.gz PFSYGNIKHOXPAU-PBTLCFMXSA-N 0 0 490.360 3.280 40 10 JGCBRN Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000101112885 569783327 /nfs/dbraw/zinc/78/33/27/569783327.db2.gz MRGRIFWNIYKIMK-XYOKQWHBSA-N 0 0 457.244 3.245 40 10 JGCBRN COc1ccc(CN2C(=O)[C@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101165345 569785415 /nfs/dbraw/zinc/78/54/15/569785415.db2.gz FEWAORISZYGSDB-DNVJHFABSA-N 0 0 467.477 3.386 40 10 JGCBRN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1c(C)cccc1C ZINC000041077689 569835689 /nfs/dbraw/zinc/83/56/89/569835689.db2.gz DQAOTRIFIACOTD-OXMFYWCOSA-N 0 0 455.565 3.332 40 10 JGCBRN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OC(=O)c4cccs4)c(Cl)c3)C2=N)S1 ZINC000041077855 569835923 /nfs/dbraw/zinc/83/59/23/569835923.db2.gz HPQNAXFQWZECGF-IHCXJTTMSA-N 0 0 494.963 3.242 40 10 JGCBRN Cc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000103596437 569836513 /nfs/dbraw/zinc/83/65/13/569836513.db2.gz KMPKKINBHCFTBA-HACRSSKKSA-N 0 0 494.552 3.101 40 10 JGCBRN Cc1nn2c(nc(COc3ccc(/C=C4/C(=N)N5N=C(C)SC5=NC4=O)cc3Cl)cc2=O)s1 ZINC000041107997 569837908 /nfs/dbraw/zinc/83/79/08/569837908.db2.gz SYJCUCUIUPVVPE-HGKOYSDVSA-N 0 0 499.965 3.331 40 10 JGCBRN CC(=O)[C@H](N=Nc1ccc(S(=O)(=O)N[C@H]2ON[C@@H](C)[C@H]2C)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124158 569841552 /nfs/dbraw/zinc/84/15/52/569841552.db2.gz LUVAOLFDOPQHAJ-RBSSTIKCSA-N 0 0 493.973 3.184 40 10 JGCBRN COc1ccc(N2CCN(C(=O)c3ccccc3I)CC2)c([N+](=O)[O-])c1 ZINC000108042239 569858434 /nfs/dbraw/zinc/85/84/34/569858434.db2.gz RDPPDWGWYLLBEW-UHFFFAOYSA-N 0 0 467.263 3.170 40 10 JGCBRN 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