smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccc(Cl)cc2nc2n1CC/C2=C/c1cc2ccccc2nc1N1CCOCC1 ZINC000096759030 132225725 /nfs/dbraw/zinc/22/57/25/132225725.db2.gz ZDARPNJLKCRLAV-VKAVYKQESA-N 0 0 444.922 4.379 50 10 IICARN CN(C)c1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000001441458 132245385 /nfs/dbraw/zinc/24/53/85/132245385.db2.gz JKBBJCCRWAEVGM-XSFVSMFZSA-N 0 0 426.973 4.199 50 10 IICARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/c3ccc(O)c(O)c3)C2=O)cc1 ZINC000002662762 132256043 /nfs/dbraw/zinc/25/60/43/132256043.db2.gz FBTLHEBDSRNSID-MOSHPQCFSA-N 0 0 429.428 4.002 50 10 IICARN Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1 ZINC000003305749 132263572 /nfs/dbraw/zinc/26/35/72/132263572.db2.gz STLLMKAYNPXGGW-UHFFFAOYSA-N 0 0 431.492 4.015 50 10 IICARN Cc1cc2nc3s/c(=C\c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c(=O)n3c2cc1C ZINC000008407170 132281444 /nfs/dbraw/zinc/28/14/44/132281444.db2.gz DUCBGKXNPZMMAP-XKZIYDEJSA-N 0 0 448.548 4.218 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cc(Cl)c(OCC(C)C)c(OC)c3)CC2)cc1 ZINC000009509554 132319808 /nfs/dbraw/zinc/31/98/08/132319808.db2.gz WGVQLMBBPUJRCL-UHFFFAOYSA-N 0 0 432.948 4.354 50 10 IICARN CC(=O)OCCNc1cc(N2C[C@@H](C)C[C@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641359 132324379 /nfs/dbraw/zinc/32/43/79/132324379.db2.gz AJBURZRJCQBHAX-GJZGRUSLSA-N 0 0 433.508 4.497 50 10 IICARN O=C1/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1C1CCCC1 ZINC000010233261 132335081 /nfs/dbraw/zinc/33/50/81/132335081.db2.gz REQYYYMLFQTBLZ-RGEXLXHISA-N 0 0 425.579 4.215 50 10 IICARN CC1CCN(S(=O)(=O)c2ccc3nc(NCc4ccc(N(C)C)cc4)ccc3c2)CC1 ZINC000021881954 521034944 /nfs/dbraw/zinc/03/49/44/521034944.db2.gz FBAPHZVPOOIAEB-UHFFFAOYSA-N 0 0 438.597 4.334 50 10 IICARN COc1cc(Br)cc([C@@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1O ZINC000012537557 522026366 /nfs/dbraw/zinc/02/63/66/522026366.db2.gz USFVQVOESFJXTL-OAHLLOKOSA-N 0 0 431.208 4.292 50 10 IICARN CN(C)c1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC2CC2)cc1 ZINC000035681578 522132538 /nfs/dbraw/zinc/13/25/38/522132538.db2.gz AUKPNMNIUFRRCT-SDXDJHTJSA-N 0 0 441.531 4.223 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(C(=O)c3ccccc3Br)C2=O)cc1 ZINC000016215818 523413012 /nfs/dbraw/zinc/41/30/12/523413012.db2.gz HDKJAPLBARAZDU-XNTDXEJSSA-N 0 0 434.336 4.499 50 10 IICARN COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2ccc(N3CCOCC3)cc2)cc1 ZINC000012534692 523948000 /nfs/dbraw/zinc/94/80/00/523948000.db2.gz JMXQRZVXHKNHJC-AREMUKBSSA-N 0 0 443.547 4.341 50 10 IICARN COc1ccc(N2C(=O)C(=Cc3ccccc3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000001108010 524386323 /nfs/dbraw/zinc/38/63/23/524386323.db2.gz LUAGUKDUVIPLGC-UHFFFAOYSA-N 0 0 428.444 4.287 50 10 IICARN C[C@@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCCN3CCOCC3)cc2)C1 ZINC000020489484 524724459 /nfs/dbraw/zinc/72/44/59/524724459.db2.gz DTRZWAFCYNDTOF-OAQYLSRUSA-N 0 0 443.591 4.331 50 10 IICARN Cc1cc(C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)n1-c1ccc2c(c1)CCC2 ZINC000035392947 526202412 /nfs/dbraw/zinc/20/24/12/526202412.db2.gz VEJBEIGJCWEXRB-UHFFFAOYSA-N 0 0 440.547 4.134 50 10 IICARN Cc1cc(C(=O)COC(=O)c2cccc(CN3CCCC3=O)c2)c(C)n1-c1ccccc1 ZINC000013047212 526211695 /nfs/dbraw/zinc/21/16/95/526211695.db2.gz JOIDAAPLVYTMRP-UHFFFAOYSA-N 0 0 430.504 4.256 50 10 IICARN CCCCN1C(=O)/C(=C/c2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)NC1=S ZINC000009471625 535261553 /nfs/dbraw/zinc/26/15/53/535261553.db2.gz SJSYZGWBIDLWLU-LTGZKZEYSA-N 0 0 433.577 4.066 50 10 IICARN CN1CCCc2cc([C@@H](CNC(=O)c3cccc4ccccc43)N3CCOCC3)ccc21 ZINC000013008342 536397513 /nfs/dbraw/zinc/39/75/13/536397513.db2.gz CIGLIOJXTZYWOH-AREMUKBSSA-N 0 0 429.564 4.026 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](/C=C/c3ccccc3)CC4=O)CC2)cc1 ZINC000009264489 536702649 /nfs/dbraw/zinc/70/26/49/536702649.db2.gz KVJGRERCXFIDDO-CQQBXOTJSA-N 0 0 440.547 4.270 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 ZINC000000623626 555511420 /nfs/dbraw/zinc/51/14/20/555511420.db2.gz SQGSBQLWMPEJMP-INIZCTEOSA-N 0 0 430.551 4.245 50 10 IICARN CCOc1cc(N(CC)CC)ccc1/C=C1\NC(=S)N(c2ccc(OC)cc2)C1=O ZINC000000685210 555539746 /nfs/dbraw/zinc/53/97/46/555539746.db2.gz KACRTWNPCGEAIX-ZHZULCJRSA-N 0 0 425.554 4.202 50 10 IICARN COC(=O)c1c(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000000938444 555586246 /nfs/dbraw/zinc/58/62/46/555586246.db2.gz GLNQEKZUWJURTI-GTNSWQLSSA-N 0 0 441.553 4.038 50 10 IICARN CCOc1cc(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)ccc1O ZINC000001188709 555675195 /nfs/dbraw/zinc/67/51/95/555675195.db2.gz YMNPZTURDKTKKQ-DEDYPNTBSA-N 0 0 445.562 4.252 50 10 IICARN Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2cccc3c2OCO3)SC1=S ZINC000001209767 555681840 /nfs/dbraw/zinc/68/18/40/555681840.db2.gz BASPXQUIJQAOQF-PDGQHHTCSA-N 0 0 440.546 4.344 50 10 IICARN COC(=O)CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=S ZINC000001218511 555685083 /nfs/dbraw/zinc/68/50/83/555685083.db2.gz FHQMQAPSRMUBLR-UYRXBGFRSA-N 0 0 443.546 4.039 50 10 IICARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc2c(c1)OCO2 ZINC000001894849 555722934 /nfs/dbraw/zinc/72/29/34/555722934.db2.gz MUPQBMANBITLKT-MHWRWJLKSA-N 0 0 432.548 4.097 50 10 IICARN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 ZINC000008971434 556237688 /nfs/dbraw/zinc/23/76/88/556237688.db2.gz BMZVJULHHKHPPE-BOPFTXTBSA-N 0 0 425.441 4.207 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/c3cccc4nccnc34)SC2=S)cc1OC ZINC000013729885 556294806 /nfs/dbraw/zinc/29/48/06/556294806.db2.gz RFHXNPQOHBOOHB-UYRXBGFRSA-N 0 0 437.546 4.091 50 10 IICARN Cc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013749714 556298696 /nfs/dbraw/zinc/29/86/96/556298696.db2.gz ZUVDSLWWQFEICG-JMIUGGIZSA-N 0 0 433.439 4.055 50 10 IICARN Cc1cc(C(=O)CN2CCN(Cc3cccc(C)c3)CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000022921104 556340509 /nfs/dbraw/zinc/34/05/09/556340509.db2.gz XBLOFAZGBRIZHN-UHFFFAOYSA-N 0 0 445.563 4.132 50 10 IICARN Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000014009338 556354116 /nfs/dbraw/zinc/35/41/16/556354116.db2.gz UARIJRRZOBTIAI-OEAKJJBVSA-N 0 0 432.499 4.392 50 10 IICARN Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4ccc(N(C)C)cc4)cc3)n2)cc1 ZINC000032578896 556405763 /nfs/dbraw/zinc/40/57/63/556405763.db2.gz JYRNBPFVWRXMBK-UHFFFAOYSA-N 0 0 442.519 4.473 50 10 IICARN CCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000014253339 556409861 /nfs/dbraw/zinc/40/98/61/556409861.db2.gz YFXJNUAHFPDGGA-UHFFFAOYSA-N 0 0 430.551 4.159 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000028251034 556446912 /nfs/dbraw/zinc/44/69/12/556446912.db2.gz QAOXONSVQHWZME-ZLNRFVROSA-N 0 0 446.657 4.287 50 10 IICARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000015011501 556483511 /nfs/dbraw/zinc/48/35/11/556483511.db2.gz XHZHJESIHUHULP-LZYBPNLTSA-N 0 0 447.450 4.135 50 10 IICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013645616 556543596 /nfs/dbraw/zinc/54/35/96/556543596.db2.gz QOOTZLYGDYDHFK-STZFKDTASA-N 0 0 444.403 4.346 50 10 IICARN CS(=O)(=O)Oc1ccc(Cl)cc1/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O ZINC000016193259 556589038 /nfs/dbraw/zinc/58/90/38/556589038.db2.gz WRHXHYFZXRUOTE-DHDCSXOGSA-N 0 0 443.930 4.223 50 10 IICARN COc1ccc(N2CCN(C(=O)CSc3nc(C)c(C)n3C3CCCC3)CC2)cc1 ZINC000005090333 556632257 /nfs/dbraw/zinc/63/22/57/556632257.db2.gz GEOAVBFRWDXDFG-UHFFFAOYSA-N 0 0 428.602 4.065 50 10 IICARN O=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)N1CCN(c2ccccn2)CC1 ZINC000018244405 556687900 /nfs/dbraw/zinc/68/79/00/556687900.db2.gz XPKJKDCGIJXBQE-UHFFFAOYSA-N 0 0 436.968 4.485 50 10 IICARN O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccccc1Br ZINC000013788422 556736942 /nfs/dbraw/zinc/73/69/42/556736942.db2.gz UEPZMBBJZKZQCH-OXTPFRESSA-N 0 0 435.324 4.145 50 10 IICARN O=C(Nc1cccc(NC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)c1)c1ccncc1 ZINC000058210967 556772232 /nfs/dbraw/zinc/77/22/32/556772232.db2.gz GDHZXEYELNZFFB-JOCHJYFZSA-N 0 0 446.507 4.253 50 10 IICARN O=C(Nc1cccc(NC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)c1)c1cccnc1 ZINC000058265897 556776638 /nfs/dbraw/zinc/77/66/38/556776638.db2.gz DZCIYMDQVLODQU-QFIPXVFZSA-N 0 0 446.507 4.253 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000003270133 556807659 /nfs/dbraw/zinc/80/76/59/556807659.db2.gz AEFNKWSSZZWSMF-SANMLTNESA-N 0 0 445.494 4.200 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(OC)cc4OC)c3C)C2=N)S1 ZINC000034262322 556816913 /nfs/dbraw/zinc/81/69/13/556816913.db2.gz JNTLGLFVOBDRKY-BHBBQXGTSA-N 0 0 437.525 4.141 50 10 IICARN CC[C@H](C)N1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000002695339 556826590 /nfs/dbraw/zinc/82/65/90/556826590.db2.gz LWLCPRBMYDXTQZ-GEUDXBDSSA-N 0 0 425.373 4.186 50 10 IICARN Cc1ccc(/C=C2/SC(=S)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)o1 ZINC000020081044 556978574 /nfs/dbraw/zinc/97/85/74/556978574.db2.gz IGCSRTXMIFJEFJ-LDADJPATSA-N 0 0 433.986 4.222 50 10 IICARN COc1ccc(Br)cc1/C=C1/C(=N)N2N=C(c3ccccc3)SC2=NC1=O ZINC000015800517 556985797 /nfs/dbraw/zinc/98/57/97/556985797.db2.gz CBBZMWLZBNJMCX-OIQQPNLJSA-N 0 0 441.310 4.125 50 10 IICARN O=C(c1ccccc1Br)N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000033295210 557072550 /nfs/dbraw/zinc/07/25/50/557072550.db2.gz OSIGQENHRJRPPB-NTEUORMPSA-N 0 0 449.307 4.399 50 10 IICARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000033332647 557117949 /nfs/dbraw/zinc/11/79/49/557117949.db2.gz NLDUHQJCATUCEO-HYARGMPZSA-N 0 0 448.519 4.033 50 10 IICARN CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000017971933 557135835 /nfs/dbraw/zinc/13/58/35/557135835.db2.gz OAKKFECLJAWBPG-WJDWOHSUSA-N 0 0 448.397 4.229 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1 ZINC000024750938 557162299 /nfs/dbraw/zinc/16/22/99/557162299.db2.gz UVUBYZKDTCHQEX-NRFANRHFSA-N 0 0 428.964 4.088 50 10 IICARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2ccccc21 ZINC000010878307 557224679 /nfs/dbraw/zinc/22/46/79/557224679.db2.gz WBCWWCNJJJAEAK-UHFFFAOYSA-N 0 0 435.435 4.411 50 10 IICARN O=C(NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2)c1cc2ccccc2[nH]1 ZINC000604404604 557247538 /nfs/dbraw/zinc/24/75/38/557247538.db2.gz FQFMYUAHLAUILR-UHFFFAOYSA-N 0 0 433.467 4.124 50 10 biogenic IICARN COc1ccc2c3c(n(C[C@H]4Cc5ccccc5O4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404456 557247604 /nfs/dbraw/zinc/24/76/04/557247604.db2.gz NVWALUSUBKDEGR-MRXNPFEDSA-N 0 0 439.467 4.234 50 10 biogenic IICARN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNCc2ccco2)cc1 ZINC000100795431 557276426 /nfs/dbraw/zinc/27/64/26/557276426.db2.gz MBMMXFXAFOETOV-NBVRZTHBSA-N 0 0 430.489 4.323 50 10 IICARN COc1ccc(N2CCN(c3cc(C(=O)N[C@H](C)C(C)C)c4ccccc4n3)CC2)cc1 ZINC000023332311 557344471 /nfs/dbraw/zinc/34/44/71/557344471.db2.gz MGOGVRNDFUSYLY-LJQANCHMSA-N 0 0 432.568 4.344 50 10 IICARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000102758873 557384156 /nfs/dbraw/zinc/38/41/56/557384156.db2.gz PWGSGXKGZUSYKQ-TZRRMPRUSA-N 0 0 444.487 4.232 50 10 IICARN CCCCCCN1c2ccccc2/C(=C2\SC(=S)N(CC(=O)OC(C)C)C2=O)C1=O ZINC000033621360 557424179 /nfs/dbraw/zinc/42/41/79/557424179.db2.gz UHOGSPRSMYMWER-VHEBQXMUSA-N 0 0 446.594 4.137 50 10 IICARN CC[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1ccccc1O ZINC000229642810 557832724 /nfs/dbraw/zinc/83/27/24/557832724.db2.gz HPRJBFAPIXBQHH-CRAIPNDOSA-N 0 0 433.530 4.284 50 10 IICARN CCN1c2ccccc2S/C1=C\C=C\C=C\C=C1C(=O)N(CC)C(=S)N(CC)C1=O ZINC000685944776 557839233 /nfs/dbraw/zinc/83/92/33/557839233.db2.gz WKJXXHUWIYDRSU-HHGQMKNQSA-N 0 0 439.606 4.494 50 10 IICARN Cc1cc(C(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c(C)n1-c1ccccc1 ZINC000002627634 562928779 /nfs/dbraw/zinc/92/87/79/562928779.db2.gz WZRPUCDOBQVKPZ-QFIPXVFZSA-N 0 0 434.517 4.323 50 10 aggregator IICARN O=C(N[C@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 ZINC000006457064 562946774 /nfs/dbraw/zinc/94/67/74/562946774.db2.gz MANLDORUDINMCM-LJQANCHMSA-N 0 0 434.839 4.416 50 10 IICARN COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1OC ZINC000008608776 562957493 /nfs/dbraw/zinc/95/74/93/562957493.db2.gz GYTQYLJCKXUREF-XMMPIXPASA-N 0 0 445.563 4.304 50 10 IICARN CCCN1C(=O)/C(=C/c2cc(Br)cs2)C(=O)N(c2ccccc2)C1=S ZINC000000981470 568648815 /nfs/dbraw/zinc/64/88/15/568648815.db2.gz NMOBJGXSJKYLPD-GDNBJRDFSA-N 0 0 435.368 4.464 50 10 IICARN CCc1ccc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1 ZINC000001146615 568662431 /nfs/dbraw/zinc/66/24/31/568662431.db2.gz BALZTTXHZPEAJW-QNGOZBTKSA-N 0 0 435.520 4.182 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 ZINC000001217536 568740661 /nfs/dbraw/zinc/74/06/61/568740661.db2.gz FGQJPFZWWLIGRA-YVLHZVERSA-N 0 0 448.953 4.284 50 10 IICARN CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n3n2)cc1 ZINC000003649025 568752666 /nfs/dbraw/zinc/75/26/66/568752666.db2.gz NPEPWZVVNHPBSP-PGMHBOJBSA-N 0 0 434.565 4.001 50 10 IICARN O=C(NN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1ccccc1Br ZINC000001238001 568774384 /nfs/dbraw/zinc/77/43/84/568774384.db2.gz SVDQQYWTCOLVHL-ZROIWOOFSA-N 0 0 437.315 4.134 50 10 IICARN Cc1cc(C=C2C(=O)NC(=S)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000001278014 568775760 /nfs/dbraw/zinc/77/57/60/568775760.db2.gz KFXLQBWFONMQJW-BKUYFWCQSA-N 0 0 433.508 4.471 50 10 IICARN Cc1cc(C)c2c(-n3cccc3)nn(CCCC(=O)NCc3ccc(N(C)C)cc3)c2n1 ZINC000015735988 568816982 /nfs/dbraw/zinc/81/69/82/568816982.db2.gz TUEFGWAVWCIAMA-UHFFFAOYSA-N 0 0 430.556 4.001 50 10 IICARN NS(=O)(=O)c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 ZINC000239302909 568911097 /nfs/dbraw/zinc/91/10/97/568911097.db2.gz FUJFNZKSUFSRDU-YBVJTHMASA-N 0 0 449.532 4.137 50 10 IICARN COC(=O)C1=CN(c2cccc(SC)c2)c2cc(Br)ccc2S1(=O)=O ZINC000064979274 569078148 /nfs/dbraw/zinc/07/81/48/569078148.db2.gz ZCEWDMUDQYBTHA-UHFFFAOYSA-N 0 0 440.340 4.111 50 10 IICARN COc1ccc(N2CCN(C(=O)C3(c4ccc(NC(=O)C(C)C)cc4)CCC3)CC2)cc1 ZINC000065029579 569091066 /nfs/dbraw/zinc/09/10/66/569091066.db2.gz WKQGCNOFRMBJBU-UHFFFAOYSA-N 0 0 435.568 4.060 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)c2ccccc2F)C2CC2)c(OS(=O)(=O)CC)c1 ZINC000037421036 569195601 /nfs/dbraw/zinc/19/56/01/569195601.db2.gz PHYYFZREMZOZOD-UHFFFAOYSA-N 0 0 448.560 4.205 50 10 IICARN CCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000002248134 569214745 /nfs/dbraw/zinc/21/47/45/569214745.db2.gz DVXKSNGMCGXSIR-WJDWOHSUSA-N 0 0 430.599 4.072 50 10 IICARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000020069318 569333179 /nfs/dbraw/zinc/33/31/79/569333179.db2.gz NKXRAMBQNGIYDP-JCYRPKCISA-N 0 0 444.487 4.232 50 10 IICARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OC)c(O)c2)c1 ZINC000020071383 569333695 /nfs/dbraw/zinc/33/36/95/569333695.db2.gz ORUDZAJOEHNUPV-KBMIEXCESA-N 0 0 448.475 4.366 50 10 IICARN Cc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000020236179 569357386 /nfs/dbraw/zinc/35/73/86/569357386.db2.gz YXXODBNEOKIGTH-OTHHCBNDSA-N 0 0 425.286 4.307 50 10 IICARN Cc1ccc(C)n1-c1ccsc1-c1cc2ncc(S(=O)(=O)C(C)(C)C)c(N)n2n1 ZINC000002513373 569407144 /nfs/dbraw/zinc/40/71/44/569407144.db2.gz VWVSCBMKRKCHKX-UHFFFAOYSA-N 0 0 429.571 4.020 50 10 IICARN CCN(CC)c1ccc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)cc1 ZINC000003024559 569436179 /nfs/dbraw/zinc/43/61/79/569436179.db2.gz DBBGTBBVXSHYJG-QGOAFFKASA-N 0 0 446.288 4.482 50 10 IICARN Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000008761006 569474263 /nfs/dbraw/zinc/47/42/63/569474263.db2.gz HQZUMWGNNXOPBZ-UHFFFAOYSA-N 0 0 431.444 4.233 50 10 IICARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nc(C)cs3)C2=O)c1 ZINC000008819200 569477075 /nfs/dbraw/zinc/47/70/75/569477075.db2.gz HVZIRDAKUXULTC-GDNBJRDFSA-N 0 0 433.580 4.080 50 10 IICARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(N3CCCC3)c2)ccc1Cl ZINC000040146373 569492298 /nfs/dbraw/zinc/49/22/98/569492298.db2.gz LWCICAKVPKYZBK-UHFFFAOYSA-N 0 0 435.977 4.223 50 10 IICARN CN(C)c1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(Br)cc2C3(C)C)cc1 ZINC000009108739 569501916 /nfs/dbraw/zinc/50/19/16/569501916.db2.gz KGZUVUNFFZRBDN-VDZCTEQFSA-N 0 0 426.358 4.152 50 10 IICARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1 ZINC000069435941 569506501 /nfs/dbraw/zinc/50/65/01/569506501.db2.gz CMMXOCOVGNSAKH-JWQCQUIFSA-N 0 0 438.568 4.132 50 10 IICARN CCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC ZINC000009195626 569510979 /nfs/dbraw/zinc/51/09/79/569510979.db2.gz LBOODZATKUSYRA-RGEXLXHISA-N 0 0 442.562 4.420 50 10 IICARN CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1 ZINC000009348084 569524414 /nfs/dbraw/zinc/52/44/14/569524414.db2.gz PBNJYCSCWIETGR-YBFXNURJSA-N 0 0 449.557 4.044 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)Nc1ccc2nccnc2c1 ZINC000009420631 569532647 /nfs/dbraw/zinc/53/26/47/569532647.db2.gz AEZKQMGOCHMWCI-MFOYZWKCSA-N 0 0 440.937 4.123 50 10 IICARN CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)C[C@H]1c1ccccc1O ZINC000009489591 569540036 /nfs/dbraw/zinc/54/00/36/569540036.db2.gz GQYVOZHODFWNDC-QHCPKHFHSA-N 0 0 449.532 4.199 50 10 IICARN COC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)c2C)c1 ZINC000000638786 193866655 /nfs/dbraw/zinc/86/66/55/193866655.db2.gz AAKHPVAZKAHYMX-LPYMAVHISA-N 0 0 447.466 4.113 50 10 IICARN O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)S/C1=C\c1ccccc1O ZINC000002420885 132254191 /nfs/dbraw/zinc/25/41/91/132254191.db2.gz JQZOSHRFWALBRH-PDGQHHTCSA-N 0 0 433.455 4.204 50 10 IICARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4cccc([N+](=O)[O-])c4)S3)CC2)cc1Cl ZINC000009315577 132313621 /nfs/dbraw/zinc/31/36/21/132313621.db2.gz JXBPFGJFZFEPHM-XDHOZWIPSA-N 0 0 442.928 4.349 50 10 IICARN O=C1c2ccccc2-c2onc3c2c1c(N1CCCCC1)cc3N1CCC2(CC1)OCCO2 ZINC000009641576 132324408 /nfs/dbraw/zinc/32/44/08/132324408.db2.gz BSAMUMWALQJSSJ-UHFFFAOYSA-N 0 0 445.519 4.373 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)COc1ccccc1Cc1ccccc1 ZINC000009697911 132326449 /nfs/dbraw/zinc/32/64/49/132326449.db2.gz GBTJYNJWABWBFS-UHFFFAOYSA-N 0 0 430.548 4.151 50 10 IICARN CC(C)Cc1nnc(NC(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 ZINC000012032395 519468826 /nfs/dbraw/zinc/46/88/26/519468826.db2.gz MSXNICZQUNFFOJ-FMIVXFBMSA-N 0 0 438.625 4.028 50 10 IICARN CCOC(=O)c1ccc2c(c1)N(CC)/C(=C/C=C1/SC(=S)N(CC)C1=O)N2CC ZINC000035105448 521531759 /nfs/dbraw/zinc/53/17/59/521531759.db2.gz YROPMQKTDXTVGR-JYFOCSDGSA-N 0 0 431.583 4.135 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)CC(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665585 522242064 /nfs/dbraw/zinc/24/20/64/522242064.db2.gz LLRILCHBSARCNO-XMMPIXPASA-N 0 0 440.607 4.307 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000012554478 523263414 /nfs/dbraw/zinc/26/34/14/523263414.db2.gz ZJXQGSKAJVTYDD-UHFFFAOYSA-N 0 0 434.989 4.153 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)c2C)cc1Cl ZINC000041108123 523311325 /nfs/dbraw/zinc/31/13/25/523311325.db2.gz ZHGDIISPDQOUMR-UJNQTBGZSA-N 0 0 427.917 4.395 50 10 IICARN CN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(Br)c2)SC1=S ZINC000012629661 523673804 /nfs/dbraw/zinc/67/38/04/523673804.db2.gz NWYHLNKLDWYLBE-GDNBJRDFSA-N 0 0 434.336 4.499 50 10 IICARN COc1ccc(N2C(=O)CN(c3ccc(C)cc3)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413397 524390206 /nfs/dbraw/zinc/39/02/06/524390206.db2.gz BQQJBIVZGXYLGI-VWLOTQADSA-N 0 0 429.520 4.191 50 10 IICARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1 ZINC000012621434 525838419 /nfs/dbraw/zinc/83/84/19/525838419.db2.gz UULRYSGLSSLMQZ-QNGOZBTKSA-N 0 0 430.533 4.150 50 10 IICARN Cc1cc(C(=O)COC(=O)c2cn(C)c3ccccc23)c(C)n1-c1ccc2c(c1)OCO2 ZINC000012525045 526213442 /nfs/dbraw/zinc/21/34/42/526213442.db2.gz IZYZCKOPFFLDPR-UHFFFAOYSA-N 0 0 430.460 4.354 50 10 IICARN Cc1ccc2[nH]c(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)nc2c1 ZINC000012576422 526254804 /nfs/dbraw/zinc/25/48/04/526254804.db2.gz WPXHCMSNGCHTCQ-FQEVSTJZSA-N 0 0 438.597 4.237 50 10 IICARN COc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009130275 536660818 /nfs/dbraw/zinc/66/08/18/536660818.db2.gz BFJWJHUZENUEOJ-VWLOTQADSA-N 0 0 429.520 4.191 50 10 IICARN COc1ccc(N2CCN(C(=O)Cn3c(C)c(C(C)=O)cc3-c3ccccc3)CC2)cc1 ZINC000009502144 536684226 /nfs/dbraw/zinc/68/42/26/536684226.db2.gz SDWUNPOYUXWVTI-UHFFFAOYSA-N 0 0 431.536 4.024 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@@H](/C=C/c3ccccc3)CC4=O)CC2)cc1 ZINC000009264490 536702559 /nfs/dbraw/zinc/70/25/59/536702559.db2.gz KVJGRERCXFIDDO-QQUYBBDPSA-N 0 0 440.547 4.270 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccccc3C)CC4=O)CC2)cc1 ZINC000010156877 536702564 /nfs/dbraw/zinc/70/25/64/536702564.db2.gz YXQSKOOBAXFXEH-IBGZPJMESA-N 0 0 428.536 4.033 50 10 IICARN CSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccc(Cl)cc1-2 ZINC000000684874 555539571 /nfs/dbraw/zinc/53/95/71/555539571.db2.gz SMFIKXKDNWZDFL-FQEVSTJZSA-N 0 0 441.944 4.424 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4cc(C)cc(C)c4)cc3)C2=N)S1 ZINC000009553441 555580518 /nfs/dbraw/zinc/58/05/18/555580518.db2.gz PXXVFALUNLCSDZ-UYEFZWAPSA-N 0 0 434.521 4.400 50 10 IICARN COC(=O)c1c(NC(=O)C[C@@H]2Nc3cccc4cccc(c43)NC2=O)sc2c1CCCC2 ZINC000001049892 555612685 /nfs/dbraw/zinc/61/26/85/555612685.db2.gz SQOGNPGJYNOEEQ-KRWDZBQOSA-N 0 0 449.532 4.328 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000001189811 555675496 /nfs/dbraw/zinc/67/54/96/555675496.db2.gz VZJNQUOZSKJUQC-MOSHPQCFSA-N 0 0 445.562 4.165 50 10 IICARN CN(C)c1ccc([C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000001211379 555682244 /nfs/dbraw/zinc/68/22/44/555682244.db2.gz OJAMODUUQZKLLK-FCHUYYIVSA-N 0 0 445.906 4.159 50 10 IICARN Cc1ccccc1N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001228473 555686228 /nfs/dbraw/zinc/68/62/28/555686228.db2.gz GIHJRKGIEDHBNS-PFONDFGASA-N 0 0 431.336 4.486 50 10 IICARN O=C(NN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001230925 555686622 /nfs/dbraw/zinc/68/66/22/555686622.db2.gz ZHIPEZJQQIQPKO-LDADJPATSA-N 0 0 435.486 4.294 50 10 IICARN Cc1c(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001231989 555686857 /nfs/dbraw/zinc/68/68/57/555686857.db2.gz KPTBMWMHJAXFIB-ATVHPVEESA-N 0 0 425.510 4.029 50 10 IICARN CCN1C(=O)/C(=C/c2cc(OC)ccc2OCCOc2ccc(OC)cc2)SC1=S ZINC000002811624 555827604 /nfs/dbraw/zinc/82/76/04/555827604.db2.gz UFEIYXJNWDYDFG-ZHZULCJRSA-N 0 0 445.562 4.383 50 10 IICARN CC[C@H](C)c1ccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1 ZINC000002954898 556151005 /nfs/dbraw/zinc/15/10/05/556151005.db2.gz BCIJTSAVEIBVSM-INIZCTEOSA-N 0 0 447.560 4.148 50 10 IICARN CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3OC)c(OC)c2)SC1=S ZINC000002993980 556155813 /nfs/dbraw/zinc/15/58/13/556155813.db2.gz NHSALDQBAYKGHU-ZHZULCJRSA-N 0 0 445.562 4.383 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3ccccc3C)C2=N)S1 ZINC000008407464 556166798 /nfs/dbraw/zinc/16/67/98/556166798.db2.gz SQGRARVLDXSCPQ-FIAPBCBLSA-N 0 0 434.521 4.482 50 10 IICARN Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000032772585 556335532 /nfs/dbraw/zinc/33/55/32/556335532.db2.gz IVHHIAJCKJNEFI-UHFFFAOYSA-N 0 0 425.916 4.412 50 10 IICARN CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S ZINC000013940070 556337614 /nfs/dbraw/zinc/33/76/14/556337614.db2.gz BOGNQOVOBYHYNF-QPEQYQDCSA-N 0 0 425.285 4.448 50 10 IICARN COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)c(OC)c1 ZINC000028296832 556451698 /nfs/dbraw/zinc/45/16/98/556451698.db2.gz QTZHZBMDGHMJLB-VCHYOVAHSA-N 0 0 447.534 4.135 50 10 IICARN COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000013121778 556474425 /nfs/dbraw/zinc/47/44/25/556474425.db2.gz LJZJYUMQIAGXKX-NRFANRHFSA-N 0 0 432.476 4.410 50 10 IICARN CCOC(=O)c1cccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)c1 ZINC000015836935 556555593 /nfs/dbraw/zinc/55/55/93/556555593.db2.gz TVBNMVOPPHSHKS-HMAPJEAMSA-N 0 0 443.528 4.041 50 10 IICARN COc1ccc(/C=C2\C(=N)N3N=C(Cc4ccc(Cl)cc4)SC3=NC2=O)cc1OC ZINC000033775709 556632199 /nfs/dbraw/zinc/63/21/99/556632199.db2.gz YMGHRZFWBCJQMV-DALCUZTNSA-N 0 0 440.912 4.219 50 10 IICARN COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000016805278 556643425 /nfs/dbraw/zinc/64/34/25/556643425.db2.gz YNLWSEKCHJQYSW-ATVHPVEESA-N 0 0 427.576 4.448 50 10 IICARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)N5CCC(C)CC5)cc43)CC2)cc1 ZINC000065001958 556830767 /nfs/dbraw/zinc/83/07/67/556830767.db2.gz AJSPEBMCMMYBHQ-UHFFFAOYSA-N 0 0 444.579 4.442 50 10 IICARN Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)n(Cc3ccco3)c(=O)c2c1C ZINC000019809809 556918687 /nfs/dbraw/zinc/91/86/87/556918687.db2.gz OAJMFGDHCKSVCO-UHFFFAOYSA-N 0 0 442.518 4.102 50 10 IICARN N=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000020149774 556990985 /nfs/dbraw/zinc/99/09/85/556990985.db2.gz FWMQRZSYGKTTBD-YFUFRYBISA-N 0 0 435.343 4.036 50 10 IICARN O=C(Nc1cccc(NC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)c1)c1ccco1 ZINC000048229627 557048582 /nfs/dbraw/zinc/04/85/82/557048582.db2.gz SFIGMZMSTUKWLE-HXUWFJFHSA-N 0 0 435.480 4.451 50 10 IICARN CCSC1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4OC)c3C)C(=N)N12 ZINC000004761588 557091900 /nfs/dbraw/zinc/09/19/00/557091900.db2.gz JWCNJCQXEJFLMN-AXPJIBDUSA-N 0 0 439.566 4.433 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)ccc1OC ZINC000033332815 557117889 /nfs/dbraw/zinc/11/78/89/557117889.db2.gz ZPKRNQWNPNYCFY-GZTJUZNOSA-N 0 0 446.272 4.474 50 10 IICARN COc1cc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc(OC)c1 ZINC000000691731 557136763 /nfs/dbraw/zinc/13/67/63/557136763.db2.gz QVWNIVFQOBFKIP-UHFFFAOYSA-N 0 0 438.465 4.140 50 10 IICARN Cc1cc(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)no1 ZINC000011565614 557201534 /nfs/dbraw/zinc/20/15/34/557201534.db2.gz ANVUSERUYASKKP-SDQBBNPISA-N 0 0 428.322 4.130 50 10 IICARN O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12 ZINC000100005067 557236962 /nfs/dbraw/zinc/23/69/62/557236962.db2.gz UHOKSCJSTAHBSO-UHFFFAOYSA-N 0 0 442.430 4.141 50 10 IICARN CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(N(C)C)cc1 ZINC000018214918 557252642 /nfs/dbraw/zinc/25/26/42/557252642.db2.gz VSYXRCLBUQTAFB-QFIPXVFZSA-N 0 0 441.641 4.218 50 10 IICARN CC(=O)N1[C@H](C(=O)NCCc2ccc(Cl)cc2Cl)CS[C@H]1c1ccccc1O ZINC000027118091 557257308 /nfs/dbraw/zinc/25/73/08/557257308.db2.gz FJSDNEAOAGLFTO-PXNSSMCTSA-N 0 0 439.364 4.020 50 10 IICARN COc1ccc(N2CCN(C(=O)Cc3csc4nc(-c5ccc(C)cc5)cn34)CC2)cc1 ZINC000011665593 557284915 /nfs/dbraw/zinc/28/49/15/557284915.db2.gz QXURMCTXSIDRNT-UHFFFAOYSA-N 0 0 446.576 4.271 50 10 IICARN O=C(NN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)c1ccc(Br)cc1 ZINC000033247358 557326993 /nfs/dbraw/zinc/32/69/93/557326993.db2.gz NDKWUEPTXMSQSJ-NTEUORMPSA-N 0 0 437.315 4.134 50 10 IICARN COc1cc(/C=C2\C(C)=NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000100315060 557398954 /nfs/dbraw/zinc/39/89/54/557398954.db2.gz OTSBHYWBOWHUNY-RCCKNPSSSA-N 0 0 448.500 4.269 50 10 aggregator IICARN Cc1cc(C(=O)NCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)c2ccc(F)cc2n1 ZINC000108281985 557542508 /nfs/dbraw/zinc/54/25/08/557542508.db2.gz WEYQJUVBQQZWRU-IYBDPMFKSA-N 0 0 425.479 4.365 50 10 IICARN Cn1c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)cc2n(C)c1=O ZINC000108605033 557543284 /nfs/dbraw/zinc/54/32/84/557543284.db2.gz XAIOGHCUMSOWMB-SXGWCWSVSA-N 0 0 449.479 4.302 50 10 IICARN CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000225528019 557736834 /nfs/dbraw/zinc/73/68/34/557736834.db2.gz KKZJCBHQNUSYPY-WOJBJXKFSA-N 0 0 446.378 4.082 50 10 IICARN COc1ccc([C@@H](NC(=O)Cc2ccccc2)c2ccc3cccnc3c2O)cc1OC ZINC000000855590 557831245 /nfs/dbraw/zinc/83/12/45/557831245.db2.gz VDNADKRFAFQSPT-XMMPIXPASA-N 0 0 428.488 4.406 50 10 IICARN COc1cccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)c1 ZINC000008819156 562964354 /nfs/dbraw/zinc/96/43/54/562964354.db2.gz CATWVFDOLPIGPR-QGOAFFKASA-N 0 0 428.535 4.021 50 10 IICARN Cc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000001006049 568651011 /nfs/dbraw/zinc/65/10/11/568651011.db2.gz KLTIEFBWOBEBKF-NDENLUEZSA-N 0 0 441.553 4.148 50 10 IICARN CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1OC ZINC000001028572 568653378 /nfs/dbraw/zinc/65/33/78/568653378.db2.gz POLLVMZFQDHLQU-GZTJUZNOSA-N 0 0 448.953 4.294 50 10 IICARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3OC)C2=O)cc1 ZINC000001217867 568740812 /nfs/dbraw/zinc/74/08/12/568740812.db2.gz BWCZPFZSZNXLJC-RGEXLXHISA-N 0 0 426.563 4.488 50 10 IICARN COc1ccc2oc(C)c(C(=O)NCc3ccc(N4C[C@H](C)O[C@@H](C)C4)c(F)c3)c2c1 ZINC000084026955 568789997 /nfs/dbraw/zinc/78/99/97/568789997.db2.gz ANFWYBWWPBZUGZ-GJZGRUSLSA-N 0 0 426.488 4.433 50 10 IICARN COc1ccc2c(c1)N(C)/C(=C\c1sc3ccccc3[n+]1CCCS(=O)(=O)[O-])S2 ZINC000006136041 568845211 /nfs/dbraw/zinc/84/52/11/568845211.db2.gz AOVOENZIRZQLEG-UHFFFAOYSA-O 0 0 449.599 4.016 50 10 IICARN CC(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N21 ZINC000248379866 568919356 /nfs/dbraw/zinc/91/93/56/568919356.db2.gz OFCMPHRWWYSXAE-UBFVSLLYSA-N 0 0 434.495 4.412 50 10 IICARN COc1ccc(N2CCN(C(=O)Cc3oc(-c4ccccc4)nc3CC(C)C)CC2)cc1 ZINC000064612526 568941719 /nfs/dbraw/zinc/94/17/19/568941719.db2.gz ISMMGGXLXHBOLY-UHFFFAOYSA-N 0 0 433.552 4.440 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccccc4Cl)cs3)CC2)cc1 ZINC000065211531 569116553 /nfs/dbraw/zinc/11/65/53/569116553.db2.gz LLRPTKHPGSOEIA-UHFFFAOYSA-N 0 0 442.972 4.062 50 10 IICARN CCn1cc(-c2nc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cs2)c2cccnc21 ZINC000065241079 569120835 /nfs/dbraw/zinc/12/08/35/569120835.db2.gz YYOBGBJIFFNZTC-UHFFFAOYSA-N 0 0 447.564 4.151 50 10 IICARN O=C1/C(=C\c2ccc(N3CCCCC3)o2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000027345129 569190948 /nfs/dbraw/zinc/19/09/48/569190948.db2.gz MVWFJRXUZLUBOW-WOJGMQOQSA-N 0 0 428.535 4.400 50 10 IICARN CC(=O)[C@H](N=Nc1cc(C(F)(F)F)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000252601278 569193748 /nfs/dbraw/zinc/19/37/48/569193748.db2.gz DZEAVLGCIUOLBY-HNNXBMFYSA-N 0 0 439.781 4.208 50 10 IICARN O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccccc1O)c1ccc(Br)cc1 ZINC000003641540 569211919 /nfs/dbraw/zinc/21/19/19/569211919.db2.gz BSKMKTIBOYFZLB-LJQANCHMSA-N 0 0 438.281 4.066 50 10 IICARN COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)c1 ZINC000002278048 569218035 /nfs/dbraw/zinc/21/80/35/569218035.db2.gz LUHZVYHTXXUWRM-GDNBJRDFSA-N 0 0 449.351 4.004 50 10 IICARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOCCOc1ccccc1 ZINC000027531663 569266320 /nfs/dbraw/zinc/26/63/20/569266320.db2.gz DGUQLDRATCQVNF-HMMYKYKNSA-N 0 0 445.562 4.001 50 10 IICARN N=C1/C(=C/c2cn(Cc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N=C2SC=CN21 ZINC000002431842 569303382 /nfs/dbraw/zinc/30/33/82/569303382.db2.gz KUKKGZNWWRVATD-NRMLNOAJSA-N 0 0 428.473 4.195 50 10 IICARN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069332 569333222 /nfs/dbraw/zinc/33/32/22/569333222.db2.gz GDRSKIHXMKXIFJ-PQNGQFLHSA-N 0 0 434.879 4.487 50 10 IICARN COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)cc1 ZINC000020071059 569333592 /nfs/dbraw/zinc/33/35/92/569333592.db2.gz JLBGWTJPMBEFJB-GBXCKJPGSA-N 0 0 430.460 4.430 50 10 IICARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4F)cc3)C(=N)N12 ZINC000020114582 569334802 /nfs/dbraw/zinc/33/48/02/569334802.db2.gz TZYMUYHRLVNMIO-QNPDVEALSA-N 0 0 426.498 4.344 50 10 IICARN CCOc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc1 ZINC000020211312 569356136 /nfs/dbraw/zinc/35/61/36/569356136.db2.gz DCGDZUKHTCNDHA-WSJZXGLNSA-N 0 0 433.415 4.057 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4F)c(Cl)c3)C(=N)N2O1 ZINC000020236736 569357356 /nfs/dbraw/zinc/35/73/56/569357356.db2.gz FNNHDCALAQPBCL-LGAXMMIFSA-N 0 0 425.803 4.149 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000008726293 569472282 /nfs/dbraw/zinc/47/22/82/569472282.db2.gz QLXBHELFOANFAQ-SANMLTNESA-N 0 0 445.494 4.118 50 10 IICARN CCOc1c(Br)cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC ZINC000008842967 569478432 /nfs/dbraw/zinc/47/84/32/569478432.db2.gz SGJTWDMWPGLGAW-UHFFFAOYSA-N 0 0 425.275 4.000 50 10 IICARN COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(C(=O)OC)=C1C ZINC000008872521 569480959 /nfs/dbraw/zinc/48/09/59/569480959.db2.gz UNNSOUOVQGTTRC-MOSHPQCFSA-N 0 0 428.916 4.067 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)N1CCCC[C@@H]1c1cccnc1 ZINC000008995807 569495721 /nfs/dbraw/zinc/49/57/21/569495721.db2.gz PKAJEVRUMGRTJD-GFWHJHDHSA-N 0 0 427.551 4.020 50 10 IICARN CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCC)C1=O ZINC000009345283 569524096 /nfs/dbraw/zinc/52/40/96/569524096.db2.gz DXHZYFKQDDWUJN-VKAVYKQESA-N 0 0 444.626 4.241 50 10 IICARN C[C@H](C(=O)N1CCCC[C@H]1c1cccnc1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000009348334 569524446 /nfs/dbraw/zinc/52/44/46/569524446.db2.gz JOYYRXNCKHUNDT-UIAIXCAPSA-N 0 0 427.551 4.018 50 10 biogenic IICARN COc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000009569180 569547604 /nfs/dbraw/zinc/54/76/04/569547604.db2.gz VOXYWLLYHAWWEO-XMMPIXPASA-N 0 0 445.563 4.060 50 10 IICARN COc1ccc(N2CCN(C(=O)c3sc(Nc4ccc(Cl)cn4)nc3C)CC2)cc1 ZINC000071326442 569574849 /nfs/dbraw/zinc/57/48/49/569574849.db2.gz IIXYFKUHZGTFPC-UHFFFAOYSA-N 0 0 443.960 4.215 50 10 IICARN CN1C(=O)C(=Cc2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)N(C)C1=S ZINC000000631986 193864166 /nfs/dbraw/zinc/86/41/66/193864166.db2.gz PCUGDCOYRMVHGT-UHFFFAOYSA-N 0 0 439.540 4.442 50 10 IICARN CCC(=O)N1[C@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000012867491 521167292 /nfs/dbraw/zinc/16/72/92/521167292.db2.gz WOCGICRUBPNGLD-NTKDMRAZSA-N 0 0 443.613 4.171 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1 ZINC000022664847 522241652 /nfs/dbraw/zinc/24/16/52/522241652.db2.gz HTDXFNDEPHFQOJ-AREMUKBSSA-N 0 0 429.564 4.223 50 10 IICARN CCn1c(=O)c2cc(I)ccc2nc1/C=C/c1ccccc1[N+](=O)[O-] ZINC000016391981 523106242 /nfs/dbraw/zinc/10/62/42/523106242.db2.gz OOAGIFZMNTXUQI-JXMROGBWSA-N 0 0 447.232 4.100 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(F)c3)C2=O)cc1OC ZINC000001183945 523427210 /nfs/dbraw/zinc/42/72/10/523427210.db2.gz QDWQONQRXRDZND-WQRHYEAKSA-N 0 0 446.525 4.073 50 10 IICARN CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000022171108 523873567 /nfs/dbraw/zinc/87/35/67/523873567.db2.gz DFYQWNZJFAJQAF-QGOAFFKASA-N 0 0 441.534 4.387 50 10 IICARN COc1ccc(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1OC ZINC000009665565 524499981 /nfs/dbraw/zinc/49/99/81/524499981.db2.gz APBRPNYZJQPEBD-UHFFFAOYSA-N 0 0 426.444 4.046 50 10 IICARN Cc1cc(C(=O)CN(C)Cc2ccc(N3CCOCC3)cc2)c(C)n1Cc1ccc(F)cc1 ZINC000012533225 526203328 /nfs/dbraw/zinc/20/33/28/526203328.db2.gz SZCPRZGGUGJZTG-UHFFFAOYSA-N 0 0 449.570 4.444 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000035200229 526205063 /nfs/dbraw/zinc/20/50/63/526205063.db2.gz DSZTUYKUUNOKKL-PSLXWICFSA-N 0 0 427.932 4.431 50 10 IICARN N=C1/C(=C\c2cccn2-c2cccc(F)c2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000032964238 526838837 /nfs/dbraw/zinc/83/88/37/526838837.db2.gz QVQQLDSZDPSTPO-DMNVVODESA-N 0 0 445.479 4.315 50 10 IICARN N=C1S/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Br)cc1 ZINC000001005130 526840092 /nfs/dbraw/zinc/84/00/92/526840092.db2.gz UBXPYGNONZIEIP-FNUYTPMSSA-N 0 0 444.354 4.341 50 10 IICARN O=S(=O)(/C=C/c1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012757564 527157559 /nfs/dbraw/zinc/15/75/59/527157559.db2.gz WIHRGDWDKLGVMQ-CCEZHUSRSA-N 0 0 432.498 4.039 50 10 IICARN COc1ccc(-c2noc(-c3cccnc3N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000008587000 536532644 /nfs/dbraw/zinc/53/26/44/536532644.db2.gz VGMYGHXEGFDHPJ-UHFFFAOYSA-N 0 0 443.507 4.142 50 10 IICARN COCCN1C(=O)/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)N(c2ccccc2)C1=O ZINC000009323785 536852856 /nfs/dbraw/zinc/85/28/56/536852856.db2.gz JBDPEMPCTRPVOJ-QNGOZBTKSA-N 0 0 436.508 4.152 50 10 IICARN CC(=O)Oc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000000682033 555537755 /nfs/dbraw/zinc/53/77/55/555537755.db2.gz RWYLGOIAXRHVEH-UHFFFAOYSA-N 0 0 442.496 4.360 50 10 IICARN COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C1=O ZINC000001018596 555603005 /nfs/dbraw/zinc/60/30/05/555603005.db2.gz YSYCXBDNUDWPON-LZYBPNLTSA-N 0 0 449.326 4.066 50 10 IICARN CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC(=O)OC ZINC000001151662 555656669 /nfs/dbraw/zinc/65/66/69/555656669.db2.gz XEBDXICTABNSOF-XDHOZWIPSA-N 0 0 443.546 4.039 50 10 IICARN O=C1NC(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000002950103 555865982 /nfs/dbraw/zinc/86/59/82/555865982.db2.gz KPUFSNNHTLPDAU-WQRHYEAKSA-N 0 0 427.528 4.096 50 10 IICARN O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc21 ZINC000008438951 556174880 /nfs/dbraw/zinc/17/48/80/556174880.db2.gz ZDDNFNLGBIYBIB-UHFFFAOYSA-N 0 0 442.290 4.025 50 10 IICARN O=C(c1cccs1)C1=NN(c2ccccc2)/C(=C2\C(=O)NN=C2c2ccccc2)S1 ZINC000008636961 556194967 /nfs/dbraw/zinc/19/49/67/556194967.db2.gz OGTSQOPTAKEMMN-OQKWZONESA-N 0 0 430.514 4.243 50 10 IICARN O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)C(c1ccccc1)c1ccccc1 ZINC000008687948 556200177 /nfs/dbraw/zinc/20/01/77/556200177.db2.gz KNKQXJMGZSYPGW-XMHGGMMESA-N 0 0 431.542 4.146 50 10 IICARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(OCC)cc3OCC)C2=O)nc1C ZINC000008815825 556217118 /nfs/dbraw/zinc/21/71/18/556217118.db2.gz GQRQSLYKDXHWPP-GZTJUZNOSA-N 0 0 443.525 4.232 50 10 IICARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)cc1 ZINC000013774952 556307225 /nfs/dbraw/zinc/30/72/25/556307225.db2.gz MIHINEJWNCWXET-PTNGSMBKSA-N 0 0 432.596 4.029 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1 ZINC000013893963 556328328 /nfs/dbraw/zinc/32/83/28/556328328.db2.gz KODFSBJCSWBVOF-MFOYZWKCSA-N 0 0 449.301 4.274 50 10 IICARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000013895115 556328538 /nfs/dbraw/zinc/32/85/38/556328538.db2.gz LXIVKPPZHDKFDR-HAHDFKILSA-N 0 0 436.552 4.420 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3O)C2=O)cc1 ZINC000013575220 556525278 /nfs/dbraw/zinc/52/52/78/556525278.db2.gz SCYQZWFWWYTENA-AQTBWJFISA-N 0 0 428.535 4.021 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C\c3cccc([N+](=O)[O-])c3)SC2=S)cc1OC ZINC000015684832 556543317 /nfs/dbraw/zinc/54/33/17/556543317.db2.gz VUTRZRBGTZNAGK-LDADJPATSA-N 0 0 430.507 4.056 50 10 IICARN COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000005098630 556633977 /nfs/dbraw/zinc/63/39/77/556633977.db2.gz MHSIIGJDALWDMY-AREMUKBSSA-N 0 0 429.564 4.224 50 10 IICARN Cc1cc(C)c2c(N)c(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)sc2n1 ZINC000010644841 556691418 /nfs/dbraw/zinc/69/14/18/556691418.db2.gz JFQYWIGSGSLXAY-UHFFFAOYSA-N 0 0 439.415 4.189 50 10 IICARN Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)c(Br)c1 ZINC000013758993 556727991 /nfs/dbraw/zinc/72/79/91/556727991.db2.gz USASLUYVBVRUGC-BOPFTXTBSA-N 0 0 433.327 4.320 50 10 IICARN COc1cc(C=C2SC(=O)NC2=S)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000096911472 556996588 /nfs/dbraw/zinc/99/65/88/556996588.db2.gz YYXMHQLFSVCZPP-CXUHLZMHSA-N 0 0 434.926 4.491 50 10 IICARN COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)c1C ZINC000004761556 557092039 /nfs/dbraw/zinc/09/20/39/557092039.db2.gz GMFFWAORMYPEQR-QBILMKHKSA-N 0 0 425.539 4.042 50 10 IICARN CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C)C(=O)NC1=S ZINC000001130294 557119034 /nfs/dbraw/zinc/11/90/34/557119034.db2.gz KDPPMOGDDSBWAQ-RIYZIHGNSA-N 0 0 432.889 4.143 50 10 IICARN O=C(N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 ZINC000006456950 557156108 /nfs/dbraw/zinc/15/61/08/557156108.db2.gz HQTBWFTVQLAQHH-LJQANCHMSA-N 0 0 434.839 4.416 50 10 IICARN COc1ccc2c3c(n(C[C@@H](c4ccco4)N(C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405651 557249197 /nfs/dbraw/zinc/24/91/97/557249197.db2.gz UBWOFBQXAFQWIM-SFHVURJKSA-N 0 0 444.487 4.126 50 10 biogenic IICARN CCC(NCCCn1ccnc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100158124 557337594 /nfs/dbraw/zinc/33/75/94/557337594.db2.gz BBPBHEXIFQRXET-SSZFMOIBSA-N 0 0 448.474 4.102 50 10 IICARN Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C1=O ZINC000102722819 557369236 /nfs/dbraw/zinc/36/92/36/557369236.db2.gz OBCHLMTVSZBEEC-YPAWHYETSA-N 0 0 434.879 4.405 50 10 IICARN COc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c(OC)c1 ZINC000000894244 557862730 /nfs/dbraw/zinc/86/27/30/557862730.db2.gz KDFVGQWRIHKAFS-UHFFFAOYSA-N 0 0 438.465 4.140 50 10 IICARN COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1OC ZINC000008608777 562957514 /nfs/dbraw/zinc/95/75/14/562957514.db2.gz GYTQYLJCKXUREF-DEOSSOPVSA-N 0 0 445.563 4.304 50 10 IICARN COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(OC)c1 ZINC000008608797 562957516 /nfs/dbraw/zinc/95/75/16/562957516.db2.gz QJPOTJWKELWNSI-RUZDIDTESA-N 0 0 445.563 4.304 50 10 IICARN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1C ZINC000008608870 562957556 /nfs/dbraw/zinc/95/75/56/562957556.db2.gz ZAHZYRLVRJWOSY-SANMLTNESA-N 0 0 449.620 4.452 50 10 IICARN CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S ZINC000001103610 568660237 /nfs/dbraw/zinc/66/02/37/568660237.db2.gz BYKFWOOVYVIDMJ-WJDWOHSUSA-N 0 0 439.587 4.375 50 10 IICARN CCN1C(=O)/C(=C/C=C2/Sc3ccc(OC)c(NC(C)=O)c3N2CC)SC1=S ZINC000002074851 568742588 /nfs/dbraw/zinc/74/25/88/568742588.db2.gz NSQGJURHILHUKX-RRFADNKVSA-N 0 0 435.596 4.191 50 10 IICARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1 ZINC000001233965 568760241 /nfs/dbraw/zinc/76/02/41/568760241.db2.gz IHXKYZFXHUHUNR-AQTBWJFISA-N 0 0 430.526 4.454 50 10 IICARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(Br)cc1 ZINC000001312109 568779475 /nfs/dbraw/zinc/77/94/75/568779475.db2.gz BKLUYGWAZHEARK-MDWZMJQESA-N 0 0 439.381 4.351 50 10 IICARN O=C1/C(=C\c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccccc1 ZINC000102988171 568891202 /nfs/dbraw/zinc/89/12/02/568891202.db2.gz MKWXLAKWKAIETD-RCCKNPSSSA-N 0 0 447.585 4.473 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000054317469 568938937 /nfs/dbraw/zinc/93/89/37/568938937.db2.gz QAOXONSVQHWZME-VJBWXMMDSA-N 0 0 446.657 4.287 50 10 IICARN O=C(Oc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1)c1cccs1 ZINC000027062000 568940566 /nfs/dbraw/zinc/94/05/66/568940566.db2.gz PPJKERXDELZNHS-ZCQLHAAUSA-N 0 0 431.560 4.348 50 10 IICARN CCc1nc2ccccc2c(=O)n1Cc1noc(-c2ccc(-n3c(C)ccc3C)cc2)n1 ZINC000064867685 568977135 /nfs/dbraw/zinc/97/71/35/568977135.db2.gz PVVYHBKOKYKFPV-UHFFFAOYSA-N 0 0 425.492 4.465 50 10 IICARN O=C(C1=CN(c2cc(F)cc(F)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 ZINC000065096304 569104130 /nfs/dbraw/zinc/10/41/30/569104130.db2.gz IZAIYAFICYLORU-UHFFFAOYSA-N 0 0 438.883 4.398 50 10 IICARN C[C@@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009955735 569151327 /nfs/dbraw/zinc/15/13/27/569151327.db2.gz QGXMUCGKHCOYPU-CYBMUJFWSA-N 0 0 445.496 4.196 50 10 IICARN N=C1/C(=C\c2cccc3ccccc23)C(=O)N=C2SC(c3ccc4c(c3)OCO4)=NN21 ZINC000002194022 569190772 /nfs/dbraw/zinc/19/07/72/569190772.db2.gz SVCYJWYDOLKDKJ-PWSGBSGUSA-N 0 0 426.457 4.236 50 10 IICARN O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccccc1O)c1ccc(Br)cc1 ZINC000003641538 569211954 /nfs/dbraw/zinc/21/19/54/569211954.db2.gz BSKMKTIBOYFZLB-IBGZPJMESA-N 0 0 438.281 4.066 50 10 IICARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc1 ZINC000002365327 569288347 /nfs/dbraw/zinc/28/83/47/569288347.db2.gz UPPGAFNSAZAINS-RVDMUPIBSA-N 0 0 446.623 4.275 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000020037478 569332679 /nfs/dbraw/zinc/33/26/79/569332679.db2.gz DFCLZAVQQXKXJA-WLYGJILCSA-N 0 0 449.488 4.170 50 10 IICARN Cc1ccc2c(c1)sc(C=C1Sc3ccccc3N1C)[n+]2CCCS(=O)(=O)[O-] ZINC000020060121 569332960 /nfs/dbraw/zinc/33/29/60/569332960.db2.gz MMOMHAFTUBHGOU-UHFFFAOYSA-O 0 0 433.600 4.223 50 10 IICARN CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=N)N4C(SC)=NSC4=NC3=O)o2)c1 ZINC000020154840 569353589 /nfs/dbraw/zinc/35/35/89/569353589.db2.gz DUGDWUDUOJPGIJ-OIQQPNLJSA-N 0 0 440.506 4.063 50 10 IICARN CCOc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1 ZINC000020210691 569356258 /nfs/dbraw/zinc/35/62/58/569356258.db2.gz UWHALSUGFQSROZ-SLWLXCFBSA-N 0 0 431.477 4.136 50 10 IICARN COc1ccc(OCCn2cc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)c3ccccc32)cc1 ZINC000020236030 569357347 /nfs/dbraw/zinc/35/73/47/569357347.db2.gz YEMARCRLLMFTOX-UDYULTBOSA-N 0 0 442.475 4.179 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(Cl)c3)C(=N)N2O1 ZINC000020236727 569357369 /nfs/dbraw/zinc/35/73/69/569357369.db2.gz RUGLICUPILMACG-LTQDZZRLSA-N 0 0 425.803 4.149 50 10 IICARN COc1ccc(N2CCN([C@H](CNC(=O)c3cccc(Cl)c3)c3ccco3)CC2)cc1 ZINC000056946160 569428189 /nfs/dbraw/zinc/42/81/89/569428189.db2.gz YZALBTXKHYOKKC-JOCHJYFZSA-N 0 0 439.943 4.235 50 10 IICARN COc1ccc(N2CCN(Cc3cc(=O)c(OCc4cc(C)ccc4C)co3)CC2)cc1 ZINC000056949875 569428285 /nfs/dbraw/zinc/42/82/85/569428285.db2.gz BSYJZRHLQKIMDI-UHFFFAOYSA-N 0 0 434.536 4.166 50 10 IICARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1C ZINC000003302299 569445095 /nfs/dbraw/zinc/44/50/95/569445095.db2.gz ZLBBHZUXYHBGRS-UHFFFAOYSA-N 0 0 440.471 4.395 50 10 IICARN COc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c([N+](=O)[O-])cc1OC ZINC000003366456 569448127 /nfs/dbraw/zinc/44/81/27/569448127.db2.gz BKWAPGJUIIRMET-UHFFFAOYSA-N 0 0 438.436 4.059 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc3ncsc3c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003479230 569452259 /nfs/dbraw/zinc/45/22/59/569452259.db2.gz YTEREFOGYWOHDJ-UHFFFAOYSA-N 0 0 434.473 4.472 50 10 IICARN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCCC[C@@H]1c1cccnc1 ZINC000008740446 569472851 /nfs/dbraw/zinc/47/28/51/569472851.db2.gz HOLVBYSBRGUJTL-NGYXKBBWSA-N 0 0 437.590 4.427 50 10 biogenic IICARN CCOc1ccc(C=C2SC(=S)N(CC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1 ZINC000008819106 569477056 /nfs/dbraw/zinc/47/70/56/569477056.db2.gz ZIWGHSWEXBXBEP-UNOMPAQXSA-N 0 0 440.546 4.128 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1-c1ccccc1 ZINC000008897527 569483917 /nfs/dbraw/zinc/48/39/17/569483917.db2.gz IWGKOHRECHRLNZ-HHHXNRCGSA-N 0 0 441.531 4.233 50 10 IICARN O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000008971664 569492706 /nfs/dbraw/zinc/49/27/06/569492706.db2.gz FAKUIOIIOOKXFZ-ATVHPVEESA-N 0 0 440.502 4.006 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)NCc4cccc(F)c4)[C@H]3C2)cc1 ZINC000245279577 569502026 /nfs/dbraw/zinc/50/20/26/569502026.db2.gz IVXDRHJUAOJLMH-AOYPEHQESA-N 0 0 445.538 4.018 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)c2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009281876 569518622 /nfs/dbraw/zinc/51/86/22/569518622.db2.gz MNPRMNCHVZFDOR-NRFANRHFSA-N 0 0 434.989 4.016 50 10 IICARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCC(c2ccccc2)=N1 ZINC000009338026 569523616 /nfs/dbraw/zinc/52/36/16/569523616.db2.gz XZEGOXYFQANOOI-UHFFFAOYSA-N 0 0 448.548 4.070 50 10 IICARN COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000009569181 569547602 /nfs/dbraw/zinc/54/76/02/569547602.db2.gz VOXYWLLYHAWWEO-DEOSSOPVSA-N 0 0 445.563 4.060 50 10 IICARN Cc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009612674 569552892 /nfs/dbraw/zinc/55/28/92/569552892.db2.gz IRWMFHSVTNGNAD-UHFFFAOYSA-N 0 0 439.489 4.273 50 10 IICARN CCC(=O)N(c1nnc(SCC(=O)c2cc(C)n(-c3ccccn3)c2C)s1)C1CC1 ZINC000009711931 569562071 /nfs/dbraw/zinc/56/20/71/569562071.db2.gz MTSOWUGABJDZRQ-UHFFFAOYSA-N 0 0 441.582 4.221 50 10 IICARN Cc1ccc(Oc2nccnc2N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)cc1 ZINC000033141944 569587365 /nfs/dbraw/zinc/58/73/65/569587365.db2.gz LPVRVHSPDVJWDS-UHFFFAOYSA-N 0 0 445.567 4.176 50 10 IICARN COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)c2ccccc12 ZINC000012563159 523631556 /nfs/dbraw/zinc/63/15/56/523631556.db2.gz LRUAYHRAVYMNLY-HXUWFJFHSA-N 0 0 445.563 4.083 50 10 IICARN CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000022171055 523873156 /nfs/dbraw/zinc/87/31/56/523873156.db2.gz WGJPMUMDXMSQQA-QGOAFFKASA-N 0 0 441.534 4.387 50 10 IICARN COc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1 ZINC000017099712 524430186 /nfs/dbraw/zinc/43/01/86/524430186.db2.gz FLYMMDMQWXXMPS-UHFFFAOYSA-N 0 0 435.760 4.166 50 10 IICARN COc1ccc(N2CCN(c3cc(C(=O)NCCC(C)C)c4ccccc4n3)CC2)cc1 ZINC000023330372 524433398 /nfs/dbraw/zinc/43/33/98/524433398.db2.gz ZFBKYFKHYQHWBI-UHFFFAOYSA-N 0 0 432.568 4.346 50 10 IICARN COc1ccc(OCCOC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000009631266 524961822 /nfs/dbraw/zinc/96/18/22/524961822.db2.gz OSKOUOKDEHXMHQ-UHFFFAOYSA-N 0 0 436.847 4.360 50 10 IICARN CS(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000016193163 525231581 /nfs/dbraw/zinc/23/15/81/525231581.db2.gz CGUKIXDSQCVFBQ-DHDCSXOGSA-N 0 0 425.940 4.084 50 10 IICARN Cc1cc(C(=O)COC(=O)C[C@](O)(c2ccco2)C(F)(F)F)c(C)n1-c1ccccc1 ZINC000012563307 526211540 /nfs/dbraw/zinc/21/15/40/526211540.db2.gz VBZJYNTTXBOARQ-NRFANRHFSA-N 0 0 435.398 4.253 50 10 IICARN COc1ccc(N2C(=O)C(=Cc3cccs3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000002532790 536658948 /nfs/dbraw/zinc/65/89/48/536658948.db2.gz RLYURVDTFANBKB-UHFFFAOYSA-N 0 0 434.473 4.349 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@H](c3ccccc3F)CC4=O)CC2)cc1 ZINC000010156593 536702476 /nfs/dbraw/zinc/70/24/76/536702476.db2.gz CNRAGDRLHXFYIO-SFHVURJKSA-N 0 0 446.526 4.172 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CCCC2 ZINC000000633919 555516067 /nfs/dbraw/zinc/51/60/67/555516067.db2.gz ZGGYTHXENFBLNN-QGZVFWFLSA-N 0 0 441.553 4.182 50 10 IICARN CSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccc(Cl)cc1-2 ZINC000000684875 555539542 /nfs/dbraw/zinc/53/95/42/555539542.db2.gz SMFIKXKDNWZDFL-HXUWFJFHSA-N 0 0 441.944 4.424 50 10 IICARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O ZINC000000981162 555593600 /nfs/dbraw/zinc/59/36/00/555593600.db2.gz LCFYVNGMIUSPIA-SMEDBKPVSA-N 0 0 441.553 4.148 50 10 IICARN O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCCC1 ZINC000001218185 555684802 /nfs/dbraw/zinc/68/48/02/555684802.db2.gz UUBGRMFJYFMBEH-QINSGFPZSA-N 0 0 439.400 4.053 50 10 IICARN O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000001907783 555723805 /nfs/dbraw/zinc/72/38/05/555723805.db2.gz GJFMAFXKHJXJPC-PFONDFGASA-N 0 0 431.336 4.173 50 10 IICARN CCC(=O)N1[C@@H](c2ccc(N(CC)CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C ZINC000005945924 556070122 /nfs/dbraw/zinc/07/01/22/556070122.db2.gz WOCGICRUBPNGLD-CYFREDJKSA-N 0 0 443.613 4.171 50 10 IICARN CCn1c(/C=C/c2ccc(N(C)C)cc2)nc2ccc(I)cc2c1=O ZINC000009309932 556278851 /nfs/dbraw/zinc/27/88/51/556278851.db2.gz BKAMOPWZDFUJRD-KPKJPENVSA-N 0 0 445.304 4.257 50 10 IICARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccccc1OC ZINC000013897400 556330167 /nfs/dbraw/zinc/33/01/67/556330167.db2.gz QVEGERFJWYKGCL-XSFVSMFZSA-N 0 0 445.562 4.383 50 10 IICARN Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000014009782 556354396 /nfs/dbraw/zinc/35/43/96/556354396.db2.gz OYRQTKBPXDYMEK-MTJSOVHGSA-N 0 0 434.427 4.234 50 10 IICARN Cc1ccc(CN(C)CC(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013056797 556448822 /nfs/dbraw/zinc/44/88/22/556448822.db2.gz WJAOAIUPIWOBCJ-UHFFFAOYSA-N 0 0 432.907 4.494 50 10 IICARN COc1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)c1 ZINC000015008647 556482508 /nfs/dbraw/zinc/48/25/08/556482508.db2.gz PTUVDLLXSZUXDH-VXLYETTFSA-N 0 0 428.510 4.091 50 10 IICARN CCN1c2ccc(Br)cc2/C(=C2/SC(N3CCCCCC3)=NC2=O)C1=O ZINC000015016796 556486279 /nfs/dbraw/zinc/48/62/79/556486279.db2.gz DBHYGOVRDMRZFJ-NXVVXOECSA-N 0 0 434.359 4.032 50 10 IICARN Cc1cc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000030479040 556495062 /nfs/dbraw/zinc/49/50/62/556495062.db2.gz XZVYJQKJLOIRDA-UHFFFAOYSA-N 0 0 445.519 4.354 50 10 IICARN COc1ccc(N2C(=O)CN(c3ccc(C)cc3)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413398 556526381 /nfs/dbraw/zinc/52/63/81/556526381.db2.gz BQQJBIVZGXYLGI-RUZDIDTESA-N 0 0 429.520 4.191 50 10 IICARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)C2=N)S1 ZINC000032964128 556585126 /nfs/dbraw/zinc/58/51/26/556585126.db2.gz MDRFWQWIMFHJDS-CHLNCNNDSA-N 0 0 442.888 4.458 50 10 IICARN O=C1NC(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000016225622 556592339 /nfs/dbraw/zinc/59/23/39/556592339.db2.gz MTYKJBVLFLQCTC-ZSOIEALJSA-N 0 0 446.358 4.250 50 10 IICARN COc1cccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)c1 ZINC000033743318 556629313 /nfs/dbraw/zinc/62/93/13/556629313.db2.gz UQFZFTPSHYUWNU-VUEOATCUSA-N 0 0 447.442 4.284 50 10 IICARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000016741304 556635115 /nfs/dbraw/zinc/63/51/15/556635115.db2.gz QHKGVZPVRGUVQZ-ICFOKQHNSA-N 0 0 442.610 4.076 50 10 IICARN O=C(Nc1cccc(NC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)c1)c1ccncc1 ZINC000058210966 556772255 /nfs/dbraw/zinc/77/22/55/556772255.db2.gz GDHZXEYELNZFFB-QFIPXVFZSA-N 0 0 446.507 4.253 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(N4CCCC4=O)cc3)c2C)cc1 ZINC000002663649 556803079 /nfs/dbraw/zinc/80/30/79/556803079.db2.gz JBXXOPDGDWFICD-UHFFFAOYSA-N 0 0 446.503 4.269 50 10 IICARN COc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1Cl ZINC000048988515 557083122 /nfs/dbraw/zinc/08/31/22/557083122.db2.gz AEABFLGAIPPBFM-UHFFFAOYSA-N 0 0 432.929 4.128 50 10 IICARN CSc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000049003912 557092019 /nfs/dbraw/zinc/09/20/19/557092019.db2.gz KVFXNWGQDXFQAR-UHFFFAOYSA-N 0 0 432.542 4.327 50 10 IICARN Cc1c(N2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000009334956 557142865 /nfs/dbraw/zinc/14/28/65/557142865.db2.gz KPTBMWMHJAXFIB-SFQUDFHCSA-N 0 0 425.510 4.029 50 10 IICARN CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000016425790 557151430 /nfs/dbraw/zinc/15/14/30/557151430.db2.gz STSROOSUFGCPOG-UHFFFAOYSA-N 0 0 442.479 4.220 50 10 IICARN Cc1c(NC=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000026963400 557252420 /nfs/dbraw/zinc/25/24/20/557252420.db2.gz ZZKBABNHKBTLJY-NKFKGCMQSA-N 0 0 449.514 4.231 50 10 IICARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c(C)c1 ZINC000102708919 557367580 /nfs/dbraw/zinc/36/75/80/557367580.db2.gz OXOJCPIGDKKQKH-DSNGMDLFSA-N 0 0 441.531 4.421 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000103036004 557416368 /nfs/dbraw/zinc/41/63/68/557416368.db2.gz FSOUXXDXFUISQG-XNTDXEJSSA-N 0 0 449.351 4.004 50 10 IICARN COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(OC)c1 ZINC000008608798 562957503 /nfs/dbraw/zinc/95/75/03/562957503.db2.gz QJPOTJWKELWNSI-VWLOTQADSA-N 0 0 445.563 4.304 50 10 IICARN COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000001238454 568774334 /nfs/dbraw/zinc/77/43/34/568774334.db2.gz JTKQTRYMSPMKHN-YVLHZVERSA-N 0 0 433.938 4.293 50 10 IICARN Cc1cccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)c1 ZINC000032109519 568781492 /nfs/dbraw/zinc/78/14/92/568781492.db2.gz UXMRWHLSJAVYFB-JJIBRWJFSA-N 0 0 437.499 4.490 50 10 IICARN COc1ccc(N2CCN(C(=O)c3nc(-c4cccc(F)c4)n4c3CCCCC4)CC2)cc1 ZINC000015679104 568805329 /nfs/dbraw/zinc/80/53/29/568805329.db2.gz GBRBVHPTUMRTJE-UHFFFAOYSA-N 0 0 448.542 4.387 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(Br)c1 ZINC000001858100 568916835 /nfs/dbraw/zinc/91/68/35/568916835.db2.gz FCKCPARTQAHYKN-JYRVWZFOSA-N 0 0 439.381 4.351 50 10 IICARN COc1ccc(N2CCN(CC(=O)N3c4ccc(OC)cc4C(C)=CC3(C)C)CC2)cc1 ZINC000169681429 568992226 /nfs/dbraw/zinc/99/22/26/568992226.db2.gz DGGDYNOERXSAEK-UHFFFAOYSA-N 0 0 435.568 4.055 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914578 569166114 /nfs/dbraw/zinc/16/61/14/569166114.db2.gz VGIYBODFFUQMBJ-SANMLTNESA-N 0 0 446.570 4.185 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)S1 ZINC000009057222 569175100 /nfs/dbraw/zinc/17/51/00/569175100.db2.gz VGIKCDFOOPOLOR-YVLHZVERSA-N 0 0 431.311 4.135 50 10 IICARN CCCN1C(=O)/C(=C/c2c(Oc3ccc(C)cc3)nc3ccccn3c2=O)SC1=S ZINC000002202143 569192534 /nfs/dbraw/zinc/19/25/34/569192534.db2.gz GEYPIJDZUNJKKO-LGMDPLHJSA-N 0 0 437.546 4.406 50 10 IICARN CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)CC(C)C)c(OS(C)(=O)=O)c1 ZINC000037422945 569195546 /nfs/dbraw/zinc/19/55/46/569195546.db2.gz BORCIPYHQCUHDN-UHFFFAOYSA-N 0 0 436.574 4.039 50 10 IICARN CCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000002247091 569214514 /nfs/dbraw/zinc/21/45/14/569214514.db2.gz YEBVJVOVZLAXGJ-VBKFSLOCSA-N 0 0 430.599 4.154 50 10 IICARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000002252862 569215018 /nfs/dbraw/zinc/21/50/18/569215018.db2.gz DOVJPOZRRSIXKI-SLVCOGOPSA-N 0 0 430.599 4.071 50 10 IICARN COc1ccc(C(=O)Nc2cccc(N3CCn4c(nc5ccccc54)C3)c2)cc1OC ZINC000019855283 569330505 /nfs/dbraw/zinc/33/05/05/569330505.db2.gz DSKLGCBUJAOMLQ-UHFFFAOYSA-N 0 0 428.492 4.326 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccccc1Cl ZINC000020236603 569357363 /nfs/dbraw/zinc/35/73/63/569357363.db2.gz WNWZJVHVSOMMKL-FQGGWLGYSA-N 0 0 437.839 4.018 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCCOc1ccccc1 ZINC000020236380 569357383 /nfs/dbraw/zinc/35/73/83/569357383.db2.gz GYIKMVOXMXXNQT-UTXXGPSKSA-N 0 0 447.491 4.384 50 10 IICARN COc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020238960 569357601 /nfs/dbraw/zinc/35/76/01/569357601.db2.gz GDKNRRSGTDEGAT-TVJXHFOGSA-N 0 0 439.453 4.139 50 10 IICARN Cc1cc(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1-c1ccccn1 ZINC000096315989 569392735 /nfs/dbraw/zinc/39/27/35/569392735.db2.gz BVDYAMNFSWSZPG-UHFFFAOYSA-N 0 0 445.592 4.099 50 10 IICARN O=C(NCc1ccc(N2CCCC2)cc1)[C@@H]1CCc2sc(C(=O)N3CCCC3)cc2C1 ZINC000096398321 569399573 /nfs/dbraw/zinc/39/95/73/569399573.db2.gz OUDVSTYCLXEMQX-LJQANCHMSA-N 0 0 437.609 4.006 50 10 IICARN Cc1cc(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002636603 569413140 /nfs/dbraw/zinc/41/31/40/569413140.db2.gz XRRPWZYLEOUEFT-FQEVSTJZSA-N 0 0 438.307 4.175 50 10 IICARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000002657725 569415682 /nfs/dbraw/zinc/41/56/82/569415682.db2.gz AZKPZOAHTOAKCK-AREMUKBSSA-N 0 0 429.520 4.443 50 10 IICARN COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)n1N ZINC000003347687 569447189 /nfs/dbraw/zinc/44/71/89/569447189.db2.gz HGHQBJGYTXKQFI-UHFFFAOYSA-N 0 0 447.564 4.358 50 10 IICARN CCN(CC)c1ccc(CN(C)C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000031497079 569456584 /nfs/dbraw/zinc/45/65/84/569456584.db2.gz UUHYAPPMYRRRRW-UHFFFAOYSA-N 0 0 425.617 4.214 50 10 IICARN CCOc1ccc(-n2c(C)cc(/C=C3\SC(=O)N([C@@H](C)C(=O)OC)C3=O)c2C)cc1 ZINC000038200007 569462324 /nfs/dbraw/zinc/46/23/24/569462324.db2.gz MGARAMHNXJNNDO-CCRNYGKSSA-N 0 0 428.510 4.091 50 10 IICARN COc1ccc(N2CCN([C@H](CNC(=O)Nc3cccs3)c3ccco3)CC2)cc1 ZINC000038619891 569464879 /nfs/dbraw/zinc/46/48/79/569464879.db2.gz JGBADHDQEGKBFT-LJQANCHMSA-N 0 0 426.542 4.035 50 10 IICARN CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000008655707 569469678 /nfs/dbraw/zinc/46/96/78/569469678.db2.gz MIRGMJHQJKSMSS-PDGQHHTCSA-N 0 0 428.282 4.422 50 10 IICARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(Br)cc2)cc1 ZINC000008845979 569478893 /nfs/dbraw/zinc/47/88/93/569478893.db2.gz FFWYXICMTLHWKI-NRFANRHFSA-N 0 0 447.373 4.102 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccc(C)cc4)c3)C2=N)S1 ZINC000009046107 569498308 /nfs/dbraw/zinc/49/83/08/569498308.db2.gz OZUOXBGREMWXCJ-ANDFITQPSA-N 0 0 434.521 4.482 50 10 IICARN N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000009144581 569507340 /nfs/dbraw/zinc/50/73/40/569507340.db2.gz LITZADACZDOWJG-YBPMKGECSA-N 0 0 430.411 4.447 50 10 IICARN Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)c1 ZINC000009157969 569508454 /nfs/dbraw/zinc/50/84/54/569508454.db2.gz JURCBIQGXFFTQM-ATVHPVEESA-N 0 0 437.546 4.405 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000009215966 569512100 /nfs/dbraw/zinc/51/21/00/569512100.db2.gz KGJOOUWJDGVCQD-WJDWOHSUSA-N 0 0 442.543 4.085 50 10 IICARN CCN1C(=O)C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)NC1=S ZINC000009295981 569520389 /nfs/dbraw/zinc/52/03/89/569520389.db2.gz QOQCLYSGPNOSPX-YBEGLDIGSA-N 0 0 435.318 4.245 50 10 IICARN COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC(C)=O)c(OC)c3)SC2=S)cc1 ZINC000009310709 569521769 /nfs/dbraw/zinc/52/17/69/569521769.db2.gz UTCGHHQGBFYAJV-WOJGMQOQSA-N 0 0 445.518 4.044 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cccc2nonc21 ZINC000009348452 569524511 /nfs/dbraw/zinc/52/45/11/569524511.db2.gz UFJQBGIBSIEBLS-GDNBJRDFSA-N 0 0 444.925 4.106 50 10 IICARN Cc1ccc(OCCn2cc(/C=C3\C(=N)N4N=CSC4=NC3=O)c3ccccc32)cc1 ZINC000009434680 569534754 /nfs/dbraw/zinc/53/47/54/569534754.db2.gz HUWQEEHJMLEYIK-DGIAZZNKSA-N 0 0 429.505 4.278 50 10 IICARN N=C1/C(=C/c2cccc3ccccc23)C(=O)N=C2SC(c3ccc4c(c3)OCO4)=NN21 ZINC000009500630 569541585 /nfs/dbraw/zinc/54/15/85/569541585.db2.gz SVCYJWYDOLKDKJ-UTQUROFUSA-N 0 0 426.457 4.236 50 10 IICARN COc1cc(OC)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000009526950 569544604 /nfs/dbraw/zinc/54/46/04/569544604.db2.gz NDXFDUWKLSBVBN-AREMUKBSSA-N 0 0 445.563 4.304 50 10 IICARN Cc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000009553348 569546713 /nfs/dbraw/zinc/54/67/13/569546713.db2.gz DJTNNQGMSCUNEE-CSCXBHOMSA-N 0 0 442.342 4.496 50 10 IICARN COc1ccc(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)c(OC)c1 ZINC000009553594 569546744 /nfs/dbraw/zinc/54/67/44/569546744.db2.gz QQXNXVGOLNBUDR-OXMFYWCOSA-N 0 0 438.534 4.214 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000009588556 569549873 /nfs/dbraw/zinc/54/98/73/569549873.db2.gz LDVFEADZWDGBPX-MHZLTWQESA-N 0 0 441.531 4.287 50 10 IICARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCc2ccccc2C1 ZINC000009633678 569554284 /nfs/dbraw/zinc/55/42/84/569554284.db2.gz GAOVQHMQNFMHKR-UHFFFAOYSA-N 0 0 435.549 4.018 50 10 IICARN Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1 ZINC000009714497 569562751 /nfs/dbraw/zinc/56/27/51/569562751.db2.gz ALBKPPSPMZFIGJ-UHFFFAOYSA-N 0 0 430.258 4.422 50 10 IICARN COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(OC)c1 ZINC000001225781 132240468 /nfs/dbraw/zinc/24/04/68/132240468.db2.gz JARHISIAHOYARE-UHFFFAOYSA-N 0 0 444.512 4.452 50 10 IICARN CCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1OC ZINC000012412020 520849911 /nfs/dbraw/zinc/84/99/11/520849911.db2.gz MEQUTMWCGHUUBE-RCCKNPSSSA-N 0 0 441.528 4.026 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)CC(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665590 522246981 /nfs/dbraw/zinc/24/69/81/522246981.db2.gz LLRILCHBSARCNO-DEOSSOPVSA-N 0 0 440.607 4.307 50 10 IICARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5ccco5)no4)cc3[N+](=O)[O-])CC2)cc1 ZINC000020898112 524437201 /nfs/dbraw/zinc/43/72/01/524437201.db2.gz XSPNAHMVJMDYQE-UHFFFAOYSA-N 0 0 447.451 4.240 50 10 IICARN Cc1cccc(OCCOCCOc2cccc(/C=C3\SC(=S)N(C)C3=O)c2)c1 ZINC000012285463 524748912 /nfs/dbraw/zinc/74/89/12/524748912.db2.gz XZNYOKLJYPUUBT-HKWRFOASSA-N 0 0 429.563 4.300 50 10 IICARN Cc1ccc(C(=O)N/C(=C\c2ccc(N(C)C)cc2)C(=O)NCCc2ccccc2)cc1 ZINC000012447603 526078606 /nfs/dbraw/zinc/07/86/06/526078606.db2.gz KEEGVIJSKSPEFY-PLRJNAJWSA-N 0 0 427.548 4.191 50 10 IICARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000033740330 526082564 /nfs/dbraw/zinc/08/25/64/526082564.db2.gz YRSFZWTVVRFCKN-DTXXBIOTSA-N 0 0 431.443 4.335 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000020833544 526211485 /nfs/dbraw/zinc/21/14/85/526211485.db2.gz CQNNLMKYCHWQPQ-UHFFFAOYSA-N 0 0 434.351 4.236 50 10 IICARN Cc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc(C)c1C ZINC000009544292 527022572 /nfs/dbraw/zinc/02/25/72/527022572.db2.gz MYOXCNCRBGVGKE-HNNXBMFYSA-N 0 0 431.517 4.297 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@H](c3ccc(F)cc3)CC4=O)CC2)cc1 ZINC000009189993 536702310 /nfs/dbraw/zinc/70/23/10/536702310.db2.gz ZJMYLMLWZOXKKY-IBGZPJMESA-N 0 0 446.526 4.172 50 10 IICARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)C(C(=O)OC)=C2C)cc1 ZINC000000638436 555517530 /nfs/dbraw/zinc/51/75/30/555517530.db2.gz WVDAGLQRGDBZAU-UYRXBGFRSA-N 0 0 425.868 4.394 50 10 IICARN CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(C)C(=S)N3C)c2C)cc1 ZINC000002061649 555732216 /nfs/dbraw/zinc/73/22/16/555732216.db2.gz NRGSCJVECVJMDO-ZHZULCJRSA-N 0 0 425.554 4.081 50 10 IICARN COc1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)c1 ZINC000008451786 556182397 /nfs/dbraw/zinc/18/23/97/556182397.db2.gz PTUVDLLXSZUXDH-GRSHGNNSSA-N 0 0 428.510 4.091 50 10 IICARN COc1ccc2[nH]c(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)nc2c1 ZINC000008925915 556233955 /nfs/dbraw/zinc/23/39/55/556233955.db2.gz NEESTQZHMRAKRK-UHFFFAOYSA-N 0 0 443.484 4.078 50 10 IICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1cccc(OC)c1 ZINC000013943893 556340918 /nfs/dbraw/zinc/34/09/18/556340918.db2.gz URZZYGRYUSAMCD-XDHOZWIPSA-N 0 0 431.535 4.041 50 10 IICARN COC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)o2)cc1 ZINC000032654827 556413936 /nfs/dbraw/zinc/41/39/36/556413936.db2.gz NQPFGDJTAAWMQV-GJXXPDGXSA-N 0 0 436.493 4.398 50 10 IICARN COc1cccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)c1 ZINC000013095407 556456318 /nfs/dbraw/zinc/45/63/18/556456318.db2.gz LILMEYPYNGRKSS-SANMLTNESA-N 0 0 445.519 4.061 50 10 IICARN COc1ccccc1N1C(=O)CN(c2cccc(C)c2C)C(=O)[C@H]1c1ccc(N(C)C)cc1 ZINC000015412213 556524778 /nfs/dbraw/zinc/52/47/78/556524778.db2.gz LGDOGIUVEKTDQW-AREMUKBSSA-N 0 0 443.547 4.499 50 10 IICARN Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000013674008 556553650 /nfs/dbraw/zinc/55/36/50/556553650.db2.gz ISJXLPIPUDFLTG-UHFFFAOYSA-N 0 0 449.576 4.326 50 10 IICARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc2nccnc2c1 ZINC000013681961 556557002 /nfs/dbraw/zinc/55/70/02/556557002.db2.gz ZFKTZQQPINOYPK-ATVHPVEESA-N 0 0 440.575 4.311 50 10 IICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=CNCc2cccs2)cc1 ZINC000016115876 556584168 /nfs/dbraw/zinc/58/41/68/556584168.db2.gz FWUMVKHGLJBFGE-ZHZULCJRSA-N 0 0 434.477 4.090 50 10 IICARN CCOc1ccc(N2CCN(CCNC(=S)Nc3cc(C)ccc3Cl)CC2)cc1 ZINC000016361901 556602828 /nfs/dbraw/zinc/60/28/28/556602828.db2.gz GTZXHQPQSIOOBV-UHFFFAOYSA-N 0 0 433.021 4.156 50 10 IICARN CCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(O)c(CN3CCOCC3)c21 ZINC000038428435 556612636 /nfs/dbraw/zinc/61/26/36/556612636.db2.gz YHCKWSJYNLQHTM-UHFFFAOYSA-N 0 0 428.916 4.307 50 10 IICARN Cc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000005098712 556633905 /nfs/dbraw/zinc/63/39/05/556633905.db2.gz IAIFWMWIKBLFOB-VWLOTQADSA-N 0 0 429.564 4.360 50 10 IICARN COc1ccc(N(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)Cc2ccccc2)cc1 ZINC000022983852 556665565 /nfs/dbraw/zinc/66/55/65/556665565.db2.gz KBRLSMQPMLEBKD-LJQANCHMSA-N 0 0 429.520 4.466 50 10 IICARN Oc1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1 ZINC000019791479 556915220 /nfs/dbraw/zinc/91/52/20/556915220.db2.gz QQJDDMSRVPMFDK-UHFFFAOYSA-N 0 0 429.280 4.491 50 10 IICARN CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)C(C(=O)OC)=C2C)cc1 ZINC000033332211 557117192 /nfs/dbraw/zinc/11/71/92/557117192.db2.gz WVDAGLQRGDBZAU-CPNJWEJPSA-N 0 0 425.868 4.394 50 10 IICARN CCOc1ccccc1C(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 ZINC000000669063 557131909 /nfs/dbraw/zinc/13/19/09/557131909.db2.gz BUHQPGDSBOIRQW-HSZRJFAPSA-N 0 0 430.508 4.063 50 10 IICARN CC1=NC(=S)N[C@@H](c2ccc(N(C)C)cc2)C1c1nc(-c2ccc(Cl)cc2)no1 ZINC000024834103 557166137 /nfs/dbraw/zinc/16/61/37/557166137.db2.gz ZGFYQGRLAUBUPC-SFHVURJKSA-N 0 0 425.945 4.406 50 10 IICARN COc1ccc2c3c(n(C[C@H](c4ccco4)N(C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405648 557249253 /nfs/dbraw/zinc/24/92/53/557249253.db2.gz UBWOFBQXAFQWIM-GOSISDBHSA-N 0 0 444.487 4.126 50 10 biogenic IICARN CN1C(=O)C(=Cc2ccc(-c3ccc(Br)c4ccccc34)o2)C(=O)N(C)C1=O ZINC000027527782 557263493 /nfs/dbraw/zinc/26/34/93/557263493.db2.gz OQLKEXVYKYFRIR-UHFFFAOYSA-N 0 0 439.265 4.296 50 10 IICARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000102711809 557373709 /nfs/dbraw/zinc/37/37/09/557373709.db2.gz MTHKDCZYNZGXGA-WXFUMESZSA-N 0 0 427.504 4.112 50 10 IICARN CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000225528080 557736826 /nfs/dbraw/zinc/73/68/26/557736826.db2.gz KKZJCBHQNUSYPY-VQTJNVASSA-N 0 0 446.378 4.082 50 10 IICARN CCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000032099594 568780687 /nfs/dbraw/zinc/78/06/87/568780687.db2.gz YKAKKMJHCJQYME-JCMHNJIXSA-N 0 0 444.447 4.368 50 10 IICARN Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)c(C)c1C ZINC000012999128 568897995 /nfs/dbraw/zinc/89/79/95/568897995.db2.gz YLQQMHNSDZUDHS-UHFFFAOYSA-N 0 0 430.979 4.054 50 10 IICARN COc1ccc(N(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000036390503 569096625 /nfs/dbraw/zinc/09/66/25/569096625.db2.gz KXDZMVCTLTUPPF-UHFFFAOYSA-N 0 0 432.492 4.435 50 10 IICARN Cc1ccc(C(=O)N2CCc3sc(C(=O)NCc4ccc(N(C)C)cc4)cc3C2)cc1 ZINC000065201415 569116178 /nfs/dbraw/zinc/11/61/78/569116178.db2.gz VTMLNUHMISZFEC-UHFFFAOYSA-N 0 0 433.577 4.251 50 10 IICARN CCOc1cccc([C@H]2CC(c3ccc(C)c(C)c3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298467 569132044 /nfs/dbraw/zinc/13/20/44/569132044.db2.gz ZTFVTAOMBMBSTL-HSZRJFAPSA-N 0 0 435.568 4.270 50 10 biogenic IICARN CC(=O)[C@@H](N=Nc1cc(C(F)(F)F)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000252601279 569193770 /nfs/dbraw/zinc/19/37/70/569193770.db2.gz DZEAVLGCIUOLBY-OAHLLOKOSA-N 0 0 439.781 4.208 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027519526 569218105 /nfs/dbraw/zinc/21/81/05/569218105.db2.gz QBKJABCLAWJBHF-PXNMLYILSA-N 0 0 447.450 4.135 50 10 IICARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)COc1ccccc1C ZINC000019855489 569330636 /nfs/dbraw/zinc/33/06/36/569330636.db2.gz OCLIVNSACFSOCT-UHFFFAOYSA-N 0 0 442.519 4.391 50 10 IICARN COc1cccc(-n2c(C)cc(/C=C3/C(=N)N4C(SC)=NSC4=NC3=O)c2C)c1 ZINC000020205546 569355933 /nfs/dbraw/zinc/35/59/33/569355933.db2.gz UGBPAYNABKEIDX-CSCXBHOMSA-N 0 0 425.539 4.042 50 10 IICARN O=C(CCc1ccc2[nH]c(-c3ccccc3)nc2c1)NCc1ccc(N2CCOCC2)cc1 ZINC000096363676 569397694 /nfs/dbraw/zinc/39/76/94/569397694.db2.gz JJLWSSKHBOQZIM-UHFFFAOYSA-N 0 0 440.547 4.316 50 10 IICARN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 ZINC000038172454 569462224 /nfs/dbraw/zinc/46/22/24/569462224.db2.gz PXZKTAKTIUCLTG-UHFFFAOYSA-N 0 0 427.463 4.378 50 10 IICARN COC(=O)CCCCCN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC000008872484 569480949 /nfs/dbraw/zinc/48/09/49/569480949.db2.gz WYYGNXOXBSZQGA-SDNWHVSQSA-N 0 0 428.373 4.384 50 10 IICARN COC(=O)Cc1c(C)c2ccc(O)c(CNc3ccc(OC(F)(F)F)cc3)c2oc1=O ZINC000009061169 569499618 /nfs/dbraw/zinc/49/96/18/569499618.db2.gz XFUZMWXOOVRXOF-UHFFFAOYSA-N 0 0 437.370 4.033 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)NCc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000245280849 569502114 /nfs/dbraw/zinc/50/21/14/569502114.db2.gz UQCHVMVWXYGEDZ-AOYPEHQESA-N 0 0 445.538 4.018 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCCC[C@@H]1c1cccnc1 ZINC000009253222 569516120 /nfs/dbraw/zinc/51/61/20/569516120.db2.gz WHDBAOTXDSVWFQ-FEEIMYBTSA-N 0 0 429.592 4.098 50 10 IICARN C[C@@H](C(=O)N1CCCC[C@@H]1c1cccnc1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000009348328 569524468 /nfs/dbraw/zinc/52/44/68/569524468.db2.gz JOYYRXNCKHUNDT-QPMKFSPVSA-N 0 0 427.551 4.018 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000009368382 569526612 /nfs/dbraw/zinc/52/66/12/569526612.db2.gz VGFICISMLXLODU-VWLOTQADSA-N 0 0 447.560 4.430 50 10 IICARN O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc2nonc21 ZINC000009429891 569533820 /nfs/dbraw/zinc/53/38/20/569533820.db2.gz QTBQKYNWNGMOCZ-BJXWFGTRSA-N 0 0 436.518 4.009 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000009469502 569538774 /nfs/dbraw/zinc/53/87/74/569538774.db2.gz NIBUNOGDNFGHKU-RUZDIDTESA-N 0 0 447.922 4.324 50 10 IICARN O=C(NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C12CC3CC(CC(C3)C1)C2 ZINC000009580461 569548741 /nfs/dbraw/zinc/54/87/41/569548741.db2.gz SOGSSCVBKVCZIW-UHFFFAOYSA-N 0 0 444.556 4.491 50 10 IICARN Cc1cc(C(=O)Cn2c(CO)nc3ccccc32)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009671318 569558495 /nfs/dbraw/zinc/55/84/95/569558495.db2.gz UFTUPKRFFPJOKJ-UHFFFAOYSA-N 0 0 425.435 4.420 50 10 IICARN CCSc1nnc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)s1 ZINC000009804788 569568699 /nfs/dbraw/zinc/56/86/99/569568699.db2.gz LMTNPTWJXPJFEE-UHFFFAOYSA-N 0 0 446.539 4.086 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000009845882 569570939 /nfs/dbraw/zinc/57/09/39/569570939.db2.gz IEWSDWCUNVHXPE-UNOMPAQXSA-N 0 0 441.325 4.392 50 10 IICARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000009846611 569571075 /nfs/dbraw/zinc/57/10/75/569571075.db2.gz GHEWFEXLRFYMMF-JHRFGPFWSA-N 0 0 433.504 4.117 50 10 IICARN COc1ccccc1N1C(=O)C(=Cc2ccsc2)C(=O)N(c2ccccc2OC)C1=O ZINC000002532786 132254882 /nfs/dbraw/zinc/25/48/82/132254882.db2.gz PPQTWMFHEFMFJP-UHFFFAOYSA-N 0 0 434.473 4.349 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cc4c(s3)c3cc(C)ccc3oc4=O)CC2)cc1 ZINC000008599210 132285945 /nfs/dbraw/zinc/28/59/45/132285945.db2.gz ILSRYZIYGJWZNV-UHFFFAOYSA-N 0 0 434.517 4.287 50 10 IICARN CCOc1ccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1OC ZINC000008821743 132294980 /nfs/dbraw/zinc/29/49/80/132294980.db2.gz MEQUTMWCGHUUBE-QNGOZBTKSA-N 0 0 441.528 4.026 50 10 IICARN COc1ccccc1N1CC(=O)N(c2ccccc2F)[C@@H](c2ccc(N(C)C)cc2)C1=O ZINC000009129949 132305752 /nfs/dbraw/zinc/30/57/52/132305752.db2.gz DXVURLXTNOVNSS-DEOSSOPVSA-N 0 0 433.483 4.021 50 10 IICARN CCOC(=O)COc1c(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cccc1OC ZINC000016192862 520796926 /nfs/dbraw/zinc/79/69/26/520796926.db2.gz OAMMMIUNTPWBCJ-PDGQHHTCSA-N 0 0 443.546 4.351 50 10 IICARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000036058301 521038760 /nfs/dbraw/zinc/03/87/60/521038760.db2.gz NKXRAMBQNGIYDP-FXSPECFOSA-N 0 0 444.487 4.232 50 10 IICARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)o2)cc1 ZINC000012285409 521460186 /nfs/dbraw/zinc/46/01/86/521460186.db2.gz HSVIIIYTRUTVIV-FWPSJRISSA-N 0 0 436.493 4.398 50 10 IICARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3ccccn3)c2C)c1 ZINC000022703727 521819422 /nfs/dbraw/zinc/81/94/22/521819422.db2.gz QIKPTQLRFTXLGU-UHFFFAOYSA-N 0 0 438.505 4.037 50 10 IICARN Cc1cc(C)c(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1 ZINC000012630631 524323653 /nfs/dbraw/zinc/32/36/53/524323653.db2.gz IENUMMSKMAUATO-UHFFFAOYSA-N 0 0 448.541 4.353 50 10 IICARN COc1ccc(N2CCN(C(=O)CCS[C@H]3CCc4ccccc4NC3=O)CC2)cc1 ZINC000012325138 524408319 /nfs/dbraw/zinc/40/83/19/524408319.db2.gz QIBUKKLDEHDZKQ-QFIPXVFZSA-N 0 0 439.581 4.070 50 10 IICARN COc1ccc(N2CCN(C(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000015670025 524408987 /nfs/dbraw/zinc/40/89/87/524408987.db2.gz ZBAFPLJXTDKXSI-UHFFFAOYSA-N 0 0 440.931 4.070 50 10 IICARN COc1ccc(N2CCN(C(=O)CSCc3ccccc3Br)CC2)cc1 ZINC000001096278 524413678 /nfs/dbraw/zinc/41/36/78/524413678.db2.gz SBXBRCTWIMKTFO-UHFFFAOYSA-N 0 0 435.387 4.040 50 10 IICARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1 ZINC000012605747 525608947 /nfs/dbraw/zinc/60/89/47/525608947.db2.gz OOUTUBFXRZVCRV-UHFFFAOYSA-N 0 0 434.514 4.044 50 10 IICARN COCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000010233260 536853350 /nfs/dbraw/zinc/85/33/50/536853350.db2.gz KFBJPUHVRFCJEW-RGEXLXHISA-N 0 0 427.595 4.381 50 10 IICARN CCOc1ccc(-n2c(C)cc(/C=C3/SC(=O)N([C@H](C)C(=O)OC)C3=O)c2C)cc1 ZINC000000982540 555593581 /nfs/dbraw/zinc/59/35/81/555593581.db2.gz MGARAMHNXJNNDO-IYSPOMMRSA-N 0 0 428.510 4.091 50 10 IICARN O=C(c1ccccc1)c1cc(Cl)ccc1NCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000000990287 555595885 /nfs/dbraw/zinc/59/58/85/555595885.db2.gz UNSWGAAELQQYPG-UHFFFAOYSA-N 0 0 435.823 4.145 50 10 IICARN COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])SC2=S)cc1 ZINC000001178689 555670767 /nfs/dbraw/zinc/67/07/67/555670767.db2.gz FHHHQJOOTQUNHE-NVMNQCDNSA-N 0 0 446.506 4.022 50 10 IICARN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1 ZINC000001232935 555686925 /nfs/dbraw/zinc/68/69/25/555686925.db2.gz OZHNDJFQAQOYJE-UHFFFAOYSA-N 0 0 438.530 4.441 50 10 IICARN COc1ccc(OCCCOc2ccc(C=C3SC(=S)NC3=O)cc2OC)cc1 ZINC000002878280 555853263 /nfs/dbraw/zinc/85/32/63/555853263.db2.gz BFVFLPOINKNCNW-CPNJWEJPSA-N 0 0 431.535 4.041 50 10 IICARN O=C1N/C(=C/c2ccc(N3CCCC3)cc2)C(=O)N1Cc1ccc(Br)cc1 ZINC000006457002 556088900 /nfs/dbraw/zinc/08/89/00/556088900.db2.gz IMZGYXWRMYOFCS-CPNJWEJPSA-N 0 0 426.314 4.142 50 10 IICARN CCOC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(C)cc1 ZINC000008437998 556174344 /nfs/dbraw/zinc/17/43/44/556174344.db2.gz RAQPCOTUDZPFNQ-JOCHJYFZSA-N 0 0 438.483 4.336 50 10 IICARN Cc1ccc(C2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1I ZINC000008443288 556178061 /nfs/dbraw/zinc/17/80/61/556178061.db2.gz KLMWEVZGIKFYFH-YVLHZVERSA-N 0 0 432.261 4.010 50 10 IICARN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OC(C)=O ZINC000013914679 556332190 /nfs/dbraw/zinc/33/21/90/556332190.db2.gz SZCXHXXYFUNKMH-SXGWCWSVSA-N 0 0 429.270 4.189 50 10 IICARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000014009572 556354434 /nfs/dbraw/zinc/35/44/34/556354434.db2.gz VTXUGKVHJBBVRP-MQXJPVLKSA-N 0 0 434.536 4.254 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000028251041 556447015 /nfs/dbraw/zinc/44/70/15/556447015.db2.gz QAOXONSVQHWZME-ZRBLBEILSA-N 0 0 446.657 4.287 50 10 IICARN CC[C@@H](Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])c1ccccc1O ZINC000072277408 556458503 /nfs/dbraw/zinc/45/85/03/556458503.db2.gz HPRJBFAPIXBQHH-MAUKXSAKSA-N 0 0 433.530 4.284 50 10 IICARN CCCOc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)OC)C2=O)cc1OC ZINC000013532868 556512754 /nfs/dbraw/zinc/51/27/54/556512754.db2.gz PJHCOEZDCKVPKR-NBVRZTHBSA-N 0 0 437.583 4.419 50 10 IICARN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C ZINC000016193544 556589348 /nfs/dbraw/zinc/58/93/48/556589348.db2.gz OHAVXDVESAJDJO-XDHOZWIPSA-N 0 0 432.436 4.108 50 10 IICARN COc1ccc(N2CCN(C(=O)CSCc3ccc(Br)cc3)CC2)cc1 ZINC000016426519 556606557 /nfs/dbraw/zinc/60/65/57/556606557.db2.gz FCVLLXTUTSONSK-UHFFFAOYSA-N 0 0 435.387 4.040 50 10 IICARN Cc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000005098720 556634059 /nfs/dbraw/zinc/63/40/59/556634059.db2.gz HLPJIKFYRCEEFC-SANMLTNESA-N 0 0 429.564 4.360 50 10 IICARN CCCCCCOc1ccccc1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000013618871 556704095 /nfs/dbraw/zinc/70/40/95/556704095.db2.gz BDABQPPRZAPDNE-OKSBFYSISA-N 0 0 439.624 4.034 50 10 IICARN CCCCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)[nH]n2)cc1 ZINC000072331244 556730182 /nfs/dbraw/zinc/73/01/82/556730182.db2.gz FJCREYWSCQIWRP-UHFFFAOYSA-N 0 0 434.540 4.227 50 10 IICARN Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2O)n1C[C@@H]1CCCO1 ZINC000055073495 556733634 /nfs/dbraw/zinc/73/36/34/556733634.db2.gz GYIRHAQKVGHMAY-NRFANRHFSA-N 0 0 438.597 4.395 50 10 IICARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCc1cc2c(cc1Cl)OCO2 ZINC000098086388 557121987 /nfs/dbraw/zinc/12/19/87/557121987.db2.gz OBGGDGFEHVFKIR-NGYBGAFCSA-N 0 0 449.937 4.487 50 10 IICARN CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C(=O)OCC)c1C ZINC000100207837 557247590 /nfs/dbraw/zinc/24/75/90/557247590.db2.gz DFQCVHUBOKWECB-VBKFSLOCSA-N 0 0 441.509 4.128 50 10 IICARN COc1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c([N+](=O)[O-])c1 ZINC000100507592 557263059 /nfs/dbraw/zinc/26/30/59/557263059.db2.gz IYXJUEVSNLRCKA-GDNBJRDFSA-N 0 0 431.246 4.084 50 10 IICARN CC(=O)Nc1cccc(NC=C2C(=O)N(c3ccc(Br)c(C)c3)N=C2C)c1 ZINC000103646280 557440439 /nfs/dbraw/zinc/44/04/39/557440439.db2.gz XDDWWFQKFFMNIR-WOJGMQOQSA-N 0 0 427.302 4.434 50 10 IICARN Cc1ccccc1N1Oc2c(O)n(-c3ccccc3)c(O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000238899452 557842024 /nfs/dbraw/zinc/84/20/24/557842024.db2.gz GLPRDMNJRZUXOQ-SMIHKQSGSA-N 0 0 427.504 4.112 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 ZINC000001197806 562920903 /nfs/dbraw/zinc/92/09/03/562920903.db2.gz OERXBCCROVVZJG-QGOAFFKASA-N 0 0 428.535 4.021 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000001090838 568658583 /nfs/dbraw/zinc/65/85/83/568658583.db2.gz WDMBQTGRBRQNEH-PXNMLYILSA-N 0 0 442.265 4.055 50 10 IICARN COC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)SC2=S)cc1 ZINC000001104345 568660610 /nfs/dbraw/zinc/66/06/10/568660610.db2.gz MJFAILXRFZNXAG-DHDCSXOGSA-N 0 0 434.882 4.441 50 10 IICARN COc1cc(/C=C2/SC(=S)N(CNc3ccccc3F)C2=O)cc(OC)c1OC ZINC000015133758 568663926 /nfs/dbraw/zinc/66/39/26/568663926.db2.gz DNPXIKNSEXGWRZ-LICLKQGHSA-N 0 0 434.514 4.122 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000001163665 568664628 /nfs/dbraw/zinc/66/46/28/568664628.db2.gz FHUHNSYNOYEQFB-YBEGLDIGSA-N 0 0 428.828 4.134 50 10 IICARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)cc1 ZINC000001218100 568740869 /nfs/dbraw/zinc/74/08/69/568740869.db2.gz MZFMYJILKFJMTJ-UYRXBGFRSA-N 0 0 426.563 4.488 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)CN(C)S(=O)(=O)c3cccc(Cl)c3)c2C)cc1 ZINC000003338618 568746494 /nfs/dbraw/zinc/74/64/94/568746494.db2.gz AQMCMAJCBORWLX-UHFFFAOYSA-N 0 0 446.956 4.260 50 10 IICARN COc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000001301014 568779025 /nfs/dbraw/zinc/77/90/25/568779025.db2.gz JHMPAKQWPKPPJL-GDNBJRDFSA-N 0 0 449.351 4.004 50 10 IICARN CCCN1C(=O)/C(=C2\SC(=S)N(CCC)C2=O)c2cc(Br)ccc21 ZINC000016730303 568792354 /nfs/dbraw/zinc/79/23/54/568792354.db2.gz FAYUWCPXHWUSLW-YPKPFQOOSA-N 0 0 425.373 4.187 50 10 IICARN CN(C)c1ccc([C@H](CNS(=O)(=O)CCc2ccccc2)N2CCc3ccccc32)cc1 ZINC000015780719 568825187 /nfs/dbraw/zinc/82/51/87/568825187.db2.gz YAOCWYMZVBCYRS-SANMLTNESA-N 0 0 449.620 4.019 50 10 IICARN O=C1/C(=C\c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccco1 ZINC000102988180 568891139 /nfs/dbraw/zinc/89/11/39/568891139.db2.gz JSMNYRRCLBXUNS-CPNJWEJPSA-N 0 0 437.546 4.066 50 10 IICARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000245326472 568915094 /nfs/dbraw/zinc/91/50/94/568915094.db2.gz KRWAHTYTUHKDKY-UBFVSLLYSA-N 0 0 441.531 4.366 50 10 IICARN CN(C)c1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3cccc(F)c3)C2)cc1 ZINC000065136778 569110247 /nfs/dbraw/zinc/11/02/47/569110247.db2.gz VHRNBFBPQBPRHV-LJQANCHMSA-N 0 0 426.536 4.232 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(C)c(C)c4)cs3)CC2)cc1 ZINC000065211542 569116541 /nfs/dbraw/zinc/11/65/41/569116541.db2.gz HHJGTWHGWXOGRS-UHFFFAOYSA-N 0 0 436.581 4.025 50 10 IICARN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3cc4c(s3)CCCCCC4)cc2)C1 ZINC000065518077 569139007 /nfs/dbraw/zinc/13/90/07/569139007.db2.gz XPRMMWIHEZNUAP-IBGZPJMESA-N 0 0 425.598 4.039 50 10 IICARN CC(=O)N1CCN(c2ccc(CNC(=O)c3ccccc3Nc3ccccc3)cc2)CC1 ZINC000170605275 569143709 /nfs/dbraw/zinc/14/37/09/569143709.db2.gz QPHZUMVHTXYXRS-UHFFFAOYSA-N 0 0 428.536 4.029 50 10 IICARN CCN(CC)c1ccc(CN(CC(C)C)C(=O)NC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000037420552 569195562 /nfs/dbraw/zinc/19/55/62/569195562.db2.gz MEWCHGNOJYENMT-UHFFFAOYSA-N 0 0 441.638 4.227 50 10 IICARN COc1cc(Br)cc(CNc2ccc(I)cc2)c1O ZINC000002383668 569293979 /nfs/dbraw/zinc/29/39/79/569293979.db2.gz ONTCNLBNRWVIAZ-UHFFFAOYSA-N 0 0 434.071 4.380 50 10 IICARN CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCC)C1=O ZINC000002413478 569301133 /nfs/dbraw/zinc/30/11/33/569301133.db2.gz WDFOUBMKJKWYLT-LGMDPLHJSA-N 0 0 444.626 4.241 50 10 IICARN CCCN(C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O)c1ccccc1F ZINC000020108089 569334357 /nfs/dbraw/zinc/33/43/57/569334357.db2.gz SMAPDFWCPRDCBW-UHFFFAOYSA-N 0 0 446.478 4.062 50 10 IICARN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCOCC1)cc3N1CCCCCC1 ZINC000020322179 569360282 /nfs/dbraw/zinc/36/02/82/569360282.db2.gz DPPDZHRAHLZKEP-UHFFFAOYSA-N 0 0 446.551 4.164 50 10 IICARN Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=[NH+]C1=C2C(=O)c3ccccc3C(=O)C2CC=C1 ZINC000095471125 569371873 /nfs/dbraw/zinc/37/18/73/569371873.db2.gz AAUDKFJWTSXTGY-UYUXOBFHSA-N 0 0 437.499 4.265 50 10 IICARN O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000096190167 569386226 /nfs/dbraw/zinc/38/62/26/569386226.db2.gz FBHINWQNCQTZNB-LBKJDUGFSA-N 0 0 441.361 4.285 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)Nc4cccc(OC)c4)[C@@H]3C2)cc1 ZINC000096456627 569400807 /nfs/dbraw/zinc/40/08/07/569400807.db2.gz GGUIXYXQANMOBO-AHWVRZQESA-N 0 0 443.547 4.210 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc4c(s3)CCC4)c2C)cc1 ZINC000003305128 569445240 /nfs/dbraw/zinc/44/52/40/569445240.db2.gz MFGOAMRKWBUUKS-UHFFFAOYSA-N 0 0 437.517 4.471 50 10 IICARN CCOC(=O)C1=CN(c2ccc(C)cc2)c2cc(N3CCCCC3)c(F)cc2S1(=O)=O ZINC000067340731 569469007 /nfs/dbraw/zinc/46/90/07/569469007.db2.gz NGKVMTUOEQEMHF-UHFFFAOYSA-N 0 0 444.528 4.454 50 10 IICARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccccc1Br ZINC000008820259 569476947 /nfs/dbraw/zinc/47/69/47/569476947.db2.gz SBMUCOFLTBUKBU-GXDHUFHOSA-N 0 0 437.340 4.272 50 10 IICARN O=C(NN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)c1ccccc1Br ZINC000008870234 569480581 /nfs/dbraw/zinc/48/05/81/569480581.db2.gz UEPZMBBJZKZQCH-HNBAAQFOSA-N 0 0 435.324 4.145 50 10 IICARN CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3)C(C(=O)OC)=C2C)cc1 ZINC000008872607 569480938 /nfs/dbraw/zinc/48/09/38/569480938.db2.gz NGJOCCQONMMTEK-UYRXBGFRSA-N 0 0 425.868 4.394 50 10 IICARN Cc1ccc(C(=O)N2N=C(c3ccccc3NS(C)(=O)=O)C[C@H]2c2ccccc2O)cc1 ZINC000009060553 569499480 /nfs/dbraw/zinc/49/94/80/569499480.db2.gz PVJZBIBQTDIGMF-QFIPXVFZSA-N 0 0 449.532 4.064 50 10 IICARN CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000245298148 569502472 /nfs/dbraw/zinc/50/24/72/569502472.db2.gz XMVWGUNIZDVFBX-BOMGHSENSA-N 0 0 434.496 4.009 50 10 IICARN CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000040484580 569506780 /nfs/dbraw/zinc/50/67/80/569506780.db2.gz JECBTJAMEOBWGI-QHCPKHFHSA-N 0 0 446.555 4.451 50 10 IICARN N=C1/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000009191642 569510627 /nfs/dbraw/zinc/51/06/27/569510627.db2.gz LLFOPMOZVLBQPE-JUVBEIPNSA-N 0 0 431.502 4.493 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)c2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009282674 569518745 /nfs/dbraw/zinc/51/87/45/569518745.db2.gz RWMXMZLSUGEKME-NRFANRHFSA-N 0 0 434.989 4.016 50 10 IICARN CC(=O)[C@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N21 ZINC000009307981 569521480 /nfs/dbraw/zinc/52/14/80/569521480.db2.gz OFCMPHRWWYSXAE-DSITVLBTSA-N 0 0 434.495 4.412 50 10 IICARN CCOc1cc(Cl)c(Cl)c([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000009333882 569523206 /nfs/dbraw/zinc/52/32/06/569523206.db2.gz NYAOIZJXJZAAAS-INIZCTEOSA-N 0 0 428.341 4.001 50 10 IICARN O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCCC[C@H]1CCO ZINC000009348016 569524423 /nfs/dbraw/zinc/52/44/23/569524423.db2.gz DNOHGBBVRNMVBK-BWHWTHMTSA-N 0 0 446.638 4.212 50 10 IICARN Cc1cc(C(=O)CSc2nc(C)c(CC(N)=O)s2)c(C)n1-c1ccc(C)c(C)c1 ZINC000009470836 569538900 /nfs/dbraw/zinc/53/89/00/569538900.db2.gz CCGVHFKSDJQPGH-UHFFFAOYSA-N 0 0 427.595 4.479 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000009588558 569549926 /nfs/dbraw/zinc/54/99/26/569549926.db2.gz LDVFEADZWDGBPX-HHHXNRCGSA-N 0 0 441.531 4.287 50 10 IICARN Cc1ccc(OCCOCCOc2ccc(C=C3SC(=S)NC3=O)cc2)cc1C ZINC000009659611 569556714 /nfs/dbraw/zinc/55/67/14/569556714.db2.gz OZWNNQHGNFIWBJ-ZHZULCJRSA-N 0 0 429.563 4.267 50 10 IICARN CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)nnc1C1CC1 ZINC000009789711 569568191 /nfs/dbraw/zinc/56/81/91/569568191.db2.gz NBRFCKFDSNGTDY-UHFFFAOYSA-N 0 0 438.553 4.329 50 10 IICARN O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C/c1ccc(N2CCOCC2)cc1 ZINC000097992390 132225746 /nfs/dbraw/zinc/22/57/46/132225746.db2.gz YVWSXBUATRYWCD-SSZFMOIBSA-N 0 0 427.426 4.196 50 10 IICARN COc1ccc(OCc2cccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1 ZINC000000652966 132228525 /nfs/dbraw/zinc/22/85/25/132228525.db2.gz YMKAKVVLQURKJC-UHFFFAOYSA-N 0 0 432.520 4.245 50 10 IICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)c3ccco3)CC2)cc1 ZINC000004057490 132269267 /nfs/dbraw/zinc/26/92/67/132269267.db2.gz YALGGFXFIBVQKV-VGSWGCGISA-N 0 0 425.554 4.032 50 10 IICARN O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)S/C1=C/c1ccc(O)cc1 ZINC000009009500 132300468 /nfs/dbraw/zinc/30/04/68/132300468.db2.gz FAORAXVXIFVYNL-LDADJPATSA-N 0 0 433.455 4.204 50 10 IICARN CC(=O)OCCNc1cc(N2C[C@H](C)C[C@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641353 132324350 /nfs/dbraw/zinc/32/43/50/132324350.db2.gz AJBURZRJCQBHAX-GASCZTMLSA-N 0 0 433.508 4.497 50 10 IICARN CN(C)c1ccc(CNC(=O)C2CCN(c3nccnc3Sc3ccccc3)CC2)cc1 ZINC000033168638 522186277 /nfs/dbraw/zinc/18/62/77/522186277.db2.gz UTWMGGPICCHWJM-UHFFFAOYSA-N 0 0 447.608 4.227 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@H]1CCCN1c1ncnc2ccccc21 ZINC000012633602 523261440 /nfs/dbraw/zinc/26/14/40/523261440.db2.gz ZVSVDGLXQLQDJD-XMMPIXPASA-N 0 0 429.568 4.248 50 10 IICARN COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2Cl)cc1 ZINC000020236724 523774540 /nfs/dbraw/zinc/77/45/40/523774540.db2.gz UMLJWKJCDKMDAE-MEOLDJOHSA-N 0 0 437.839 4.018 50 10 IICARN COc1ccc(N2CCN(c3ncnc4c3cnn4-c3cc(Cl)ccc3C)CC2)cc1 ZINC000021661444 524438514 /nfs/dbraw/zinc/43/85/14/524438514.db2.gz PMXIQNIIBGKFPD-UHFFFAOYSA-N 0 0 434.931 4.113 50 10 IICARN Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)cc1 ZINC000032964228 525911412 /nfs/dbraw/zinc/91/14/12/525911412.db2.gz CWFXMHLRBLISNW-ONWPUYBOSA-N 0 0 441.516 4.484 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1nc2ccccc2s1 ZINC000016672839 526706512 /nfs/dbraw/zinc/70/65/12/526706512.db2.gz RIKBFBCCSLJUHN-DHDCSXOGSA-N 0 0 429.523 4.275 50 10 IICARN CCOC(=O)N1CCN(c2cc(NC(C)C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641728 535779053 /nfs/dbraw/zinc/77/90/53/535779053.db2.gz NVNIVGTXQQNQFJ-UHFFFAOYSA-N 0 0 434.496 4.138 50 10 IICARN COc1ccc(N2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)cc1 ZINC000000634115 536691636 /nfs/dbraw/zinc/69/16/36/536691636.db2.gz NDMJRACVCJHQBS-UHFFFAOYSA-N 0 0 429.314 4.475 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@H](c3ccccc3)CC4=O)CC2)cc1 ZINC000010156602 536701578 /nfs/dbraw/zinc/70/15/78/536701578.db2.gz INDHRZZGOXOPLN-FQEVSTJZSA-N 0 0 428.536 4.033 50 10 IICARN COc1ccc(N2CCN(c3ncccc3-c3nc(-c4ccccc4C)no3)CC2)cc1 ZINC000008586943 536702290 /nfs/dbraw/zinc/70/22/90/536702290.db2.gz DZVDAFZZWSOUGG-UHFFFAOYSA-N 0 0 427.508 4.442 50 10 IICARN CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccccc3)c2C)cc1 ZINC000000632142 555515222 /nfs/dbraw/zinc/51/52/22/555515222.db2.gz VNDCMEJPGGYTRO-UHFFFAOYSA-N 0 0 433.537 4.444 50 10 IICARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000000654615 555524363 /nfs/dbraw/zinc/52/43/63/555524363.db2.gz NLDUHQJCATUCEO-HMAPJEAMSA-N 0 0 448.519 4.033 50 10 IICARN COC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938445 555586144 /nfs/dbraw/zinc/58/61/44/555586144.db2.gz GLNQEKZUWJURTI-PIGZYNQJSA-N 0 0 441.553 4.038 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000000977980 555592879 /nfs/dbraw/zinc/59/28/79/555592879.db2.gz FSOUXXDXFUISQG-GDNBJRDFSA-N 0 0 449.351 4.004 50 10 IICARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2OC)cc1 ZINC000001446534 555698989 /nfs/dbraw/zinc/69/89/89/555698989.db2.gz PBBJIENWQFPQNY-UZYLVVNOSA-N 0 0 441.530 4.154 50 10 IICARN CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000001480075 555701752 /nfs/dbraw/zinc/70/17/52/555701752.db2.gz DNYFXWFJGXUMEQ-QINSGFPZSA-N 0 0 425.560 4.067 50 10 IICARN CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002199957 555757531 /nfs/dbraw/zinc/75/75/31/555757531.db2.gz WHNBAOXMTYKNSA-VBKFSLOCSA-N 0 0 439.587 4.375 50 10 IICARN CCOc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1 ZINC000002840070 555835081 /nfs/dbraw/zinc/83/50/81/555835081.db2.gz GGTSDJPEAVOBKX-YBEGLDIGSA-N 0 0 447.354 4.114 50 10 IICARN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000034771400 555892665 /nfs/dbraw/zinc/89/26/65/555892665.db2.gz GDRSKIHXMKXIFJ-YZUZCNPQSA-N 0 0 434.879 4.487 50 10 IICARN CCCCC1CCC(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000004661767 556005668 /nfs/dbraw/zinc/00/56/68/556005668.db2.gz HOOIKEBSJXLPJP-POOLCLQXSA-N 0 0 434.646 4.265 50 10 IICARN CCCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)SC1=S ZINC000006360031 556085901 /nfs/dbraw/zinc/08/59/01/556085901.db2.gz RWZMUNBZKQWWOD-QGOAFFKASA-N 0 0 449.575 4.074 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008385345 556161487 /nfs/dbraw/zinc/16/14/87/556161487.db2.gz SNSOHDOIANXFMY-IBGZPJMESA-N 0 0 434.989 4.016 50 10 IICARN COc1cccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)N2CCOCC2)c1 ZINC000013688620 556278407 /nfs/dbraw/zinc/27/84/07/556278407.db2.gz UZPSXYDGWDBEIS-XMMPIXPASA-N 0 0 431.488 4.390 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC(=O)c4cccs4)c(OC)c3)C2=N)S1 ZINC000013899343 556330950 /nfs/dbraw/zinc/33/09/50/556330950.db2.gz AEXNOXCRJFNNPU-HGWLQRDPSA-N 0 0 440.506 4.005 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4Cl)cc3)C2=N)S1 ZINC000013943275 556340688 /nfs/dbraw/zinc/34/06/88/556340688.db2.gz UTYDIDVCPOOVQT-OMLAYDHKSA-N 0 0 440.912 4.437 50 10 IICARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C ZINC000014009585 556354484 /nfs/dbraw/zinc/35/44/84/556354484.db2.gz INQNZARQXDIEEM-ODLJZMMESA-N 0 0 434.536 4.254 50 10 IICARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1C ZINC000013146273 556488377 /nfs/dbraw/zinc/48/83/77/556488377.db2.gz QYOOLNULWHDXKO-UHFFFAOYSA-N 0 0 440.471 4.395 50 10 IICARN CC(C)[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000013573761 556524043 /nfs/dbraw/zinc/52/40/43/556524043.db2.gz DJNVJABGFYWXHZ-WQJNHMDYSA-N 0 0 446.619 4.038 50 10 IICARN CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC ZINC000016156228 556585769 /nfs/dbraw/zinc/58/57/69/556585769.db2.gz RKKFQJXGAQWHBZ-YVLHZVERSA-N 0 0 428.872 4.097 50 10 in-vitro IICARN CN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(Br)c4ccccc43)C2=O)cc1 ZINC000016157497 556586094 /nfs/dbraw/zinc/58/60/94/556586094.db2.gz MKYSFDVPZLYKMZ-AQTBWJFISA-N 0 0 436.309 4.130 50 10 IICARN Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)n1-c1ccccc1 ZINC000016685164 556625389 /nfs/dbraw/zinc/62/53/89/556625389.db2.gz QGYGAAXLIKMTNT-KRWDZBQOSA-N 0 0 431.492 4.015 50 10 IICARN CCN(CC)c1ccc(/C=c2/sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)cc1 ZINC000016728838 556630994 /nfs/dbraw/zinc/63/09/94/556630994.db2.gz WLOYWICQEXGXHN-PXLXIMEGSA-N 0 0 448.592 4.247 50 10 IICARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000017373743 556676884 /nfs/dbraw/zinc/67/68/84/556676884.db2.gz QOBDHUQYWFUUMA-SFQUDFHCSA-N 0 0 427.507 4.133 50 10 IICARN Cc1ccc(OCCCn2cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c3ccccc32)cc1 ZINC000059109585 556794850 /nfs/dbraw/zinc/79/48/50/556794850.db2.gz HMWWPPNKLHWQOP-UHFFFAOYSA-N 0 0 447.560 4.018 50 10 IICARN COCCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2ccccc2c1=O ZINC000003446792 556815755 /nfs/dbraw/zinc/81/57/55/556815755.db2.gz AXFDXAMRHNLZDL-UHFFFAOYSA-N 0 0 447.560 4.425 50 10 IICARN Cc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 ZINC000033173479 556883206 /nfs/dbraw/zinc/88/32/06/556883206.db2.gz MYNUZNHFAJDVQC-UHFFFAOYSA-N 0 0 439.459 4.213 50 10 IICARN CCOC(=O)C1CC[NH+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192768 556996713 /nfs/dbraw/zinc/99/67/13/556996713.db2.gz MDUCLGVZHOAMGA-OAQYLSRUSA-N 0 0 425.916 4.353 50 10 IICARN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000017293665 557046495 /nfs/dbraw/zinc/04/64/95/557046495.db2.gz GFBVRKWGLJRHLO-HKWRFOASSA-N 0 0 442.562 4.219 50 10 IICARN CSc1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003854 557091918 /nfs/dbraw/zinc/09/19/18/557091918.db2.gz VSTHBXYZLIMAIX-UHFFFAOYSA-N 0 0 434.970 4.451 50 10 IICARN COc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003974 557092308 /nfs/dbraw/zinc/09/23/08/557092308.db2.gz NHLFPUPQYPTZRZ-UHFFFAOYSA-N 0 0 446.956 4.374 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000033332209 557117209 /nfs/dbraw/zinc/11/72/09/557117209.db2.gz CSIDXEPMIDTVGP-LDADJPATSA-N 0 0 426.900 4.292 50 10 IICARN CCOC(=O)c1ccc2c(c1)N(CC)/C(=C/C=C1\SC(=S)N(CC)C1=O)N2CC ZINC000101481978 557287728 /nfs/dbraw/zinc/28/77/28/557287728.db2.gz YROPMQKTDXTVGR-MJZABRMRSA-N 0 0 431.583 4.135 50 10 IICARN CCC(CC)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023332160 557344170 /nfs/dbraw/zinc/34/41/70/557344170.db2.gz HLIGWDOYPQCGCE-UHFFFAOYSA-N 0 0 432.568 4.488 50 10 IICARN CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000040484578 557756248 /nfs/dbraw/zinc/75/62/48/557756248.db2.gz JECBTJAMEOBWGI-HSZRJFAPSA-N 0 0 446.555 4.451 50 10 IICARN COCCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCCCC1 ZINC000044085911 568747295 /nfs/dbraw/zinc/74/72/95/568747295.db2.gz CJEBLPSGFFNHOJ-UHFFFAOYSA-N 0 0 438.391 4.064 50 10 IICARN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)o2)cc1 ZINC000032109404 568781511 /nfs/dbraw/zinc/78/15/11/568781511.db2.gz HSVIIIYTRUTVIV-UHHWSGGGSA-N 0 0 436.493 4.398 50 10 IICARN CC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC ZINC000001416557 568790573 /nfs/dbraw/zinc/79/05/73/568790573.db2.gz NGGIZIATYFQBTJ-RMENWYJGSA-N 0 0 442.562 4.419 50 10 IICARN CCN1C(=O)/C(=C2\SC(=S)N(CC(C)C)C2=O)c2cc(Br)ccc21 ZINC000016730264 568792332 /nfs/dbraw/zinc/79/23/32/568792332.db2.gz RKGYEWVICRHMSD-YPKPFQOOSA-N 0 0 425.373 4.043 50 10 IICARN Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)c1 ZINC000016269087 568875414 /nfs/dbraw/zinc/87/54/14/568875414.db2.gz UVEAZLNGAYXPDI-CAOOACKPSA-N 0 0 438.281 4.214 50 10 IICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccccc1OC ZINC000006600580 568935633 /nfs/dbraw/zinc/93/56/33/568935633.db2.gz GTAKLDGBVBXXMN-CPNJWEJPSA-N 0 0 431.535 4.041 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)NCc4cccc(Cl)c4)cs3)CC2)cc1 ZINC000065211529 569116563 /nfs/dbraw/zinc/11/65/63/569116563.db2.gz RIIUZCCLHQSYPP-UHFFFAOYSA-N 0 0 442.972 4.062 50 10 IICARN CCc1nc2csc(C)c2c(N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)n1 ZINC000065301460 569132399 /nfs/dbraw/zinc/13/23/99/569132399.db2.gz HDDFSQRDFYSXQQ-UHFFFAOYSA-N 0 0 437.613 4.161 50 10 IICARN C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009955731 569151298 /nfs/dbraw/zinc/15/12/98/569151298.db2.gz QGXMUCGKHCOYPU-ZDUSSCGKSA-N 0 0 445.496 4.196 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(F)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914527 569166041 /nfs/dbraw/zinc/16/60/41/569166041.db2.gz NAUMKODRWOXYRW-AREMUKBSSA-N 0 0 446.570 4.185 50 10 IICARN Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000017040925 569171526 /nfs/dbraw/zinc/17/15/26/569171526.db2.gz LPXIAEXRLUQDSZ-HHHXNRCGSA-N 0 0 442.607 4.354 50 10 IICARN COc1ccccc1N1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000252480065 569186174 /nfs/dbraw/zinc/18/61/74/569186174.db2.gz BTUFKBRIOPVAJS-UHFFFAOYSA-N 0 0 432.476 4.293 50 10 biogenic IICARN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2F)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027521066 569218270 /nfs/dbraw/zinc/21/82/70/569218270.db2.gz RAHPIYJLXKDPTG-JCMHNJIXSA-N 0 0 448.454 4.210 50 10 IICARN CC(C)(C)OC(=O)NC1CC[NH+](Cc2c3c(C(=O)c4ccco4)coc3ccc2[O-])CC1 ZINC000253412638 569265835 /nfs/dbraw/zinc/26/58/35/569265835.db2.gz RPCUZWREKPUPPS-UHFFFAOYSA-N 0 0 440.496 4.452 50 10 biogenic IICARN O=C(NN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)c1ccc(Br)cc1 ZINC000002443371 569304262 /nfs/dbraw/zinc/30/42/62/569304262.db2.gz OKMQCLWZXYOPCX-GSPDUGTFSA-N 0 0 435.324 4.145 50 10 IICARN COc1ccc(Cl)cc1-n1cccc1/C=C1/C(=N)N2C(SC)=NSC2=NC1=O ZINC000020211048 569356215 /nfs/dbraw/zinc/35/62/15/569356215.db2.gz CIJMYVNVRWKFLQ-HBDSZSESSA-N 0 0 431.930 4.079 50 10 IICARN CCc1cc(C)cc(OCCOc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2)c1 ZINC000020235971 569357364 /nfs/dbraw/zinc/35/73/64/569357364.db2.gz JZYNYYLOVMPVNF-DRIWLZCMSA-N 0 0 431.492 4.466 50 10 IICARN COCCCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCCCC2)SC1=S ZINC000020310847 569360005 /nfs/dbraw/zinc/36/00/05/569360005.db2.gz ANSYNLBNAFBQRX-CYVLTUHYSA-N 0 0 427.595 4.463 50 10 IICARN O=C1CCC(=O)N1CCSc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000031444390 569456471 /nfs/dbraw/zinc/45/64/71/569456471.db2.gz OGMGXPJFWOKEBI-UHFFFAOYSA-N 0 0 425.941 4.493 50 10 IICARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(N(CC)CC)cc2O)N3)C1 ZINC000004122985 569460021 /nfs/dbraw/zinc/46/00/21/569460021.db2.gz UNXTYMGJBLNXLI-IBGZPJMESA-N 0 0 444.557 4.243 50 10 IICARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(Br)c1 ZINC000008951598 569489932 /nfs/dbraw/zinc/48/99/32/569489932.db2.gz FCKCPARTQAHYKN-MDWZMJQESA-N 0 0 439.381 4.351 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccccc3)C2=O)cc1 ZINC000009030174 569497030 /nfs/dbraw/zinc/49/70/30/569497030.db2.gz GMWMMJPQFABMAD-SILNSSARSA-N 0 0 440.590 4.036 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)/C=C/c3c(Cl)nc4sccn34)cc2F)C[C@@H](C)O1 ZINC000069421197 569506171 /nfs/dbraw/zinc/50/61/71/569506171.db2.gz KAVYDEKLLYAIHM-QAMKJQMISA-N 0 0 448.951 4.132 50 10 IICARN CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(Br)c2)SC1=S ZINC000009296526 569520477 /nfs/dbraw/zinc/52/04/77/569520477.db2.gz FBJBHCOQZQLEDN-UXBLZVDNSA-N 0 0 437.178 4.441 50 10 IICARN COc1cccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccncc4)n3C)c2C)c1 ZINC000009422336 569532836 /nfs/dbraw/zinc/53/28/36/569532836.db2.gz JFYQKMULHRVDRB-UHFFFAOYSA-N 0 0 433.537 4.268 50 10 IICARN COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)c1OC ZINC000009908158 569573160 /nfs/dbraw/zinc/57/31/60/569573160.db2.gz XPVOFAOSVHCNEU-MHWRWJLKSA-N 0 0 448.953 4.212 50 10 IICARN Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000010211848 569578994 /nfs/dbraw/zinc/57/89/94/569578994.db2.gz JQHOXJUMSXBRPE-UHFFFAOYSA-N 0 0 442.249 4.442 50 10 IICARN CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1 ZINC000010382354 569581745 /nfs/dbraw/zinc/58/17/45/569581745.db2.gz AZHUARHLUJEDRI-LDADJPATSA-N 0 0 449.454 4.100 50 10 IICARN COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c(OC)c1 ZINC000002566688 132255111 /nfs/dbraw/zinc/25/51/11/132255111.db2.gz SMHQHZCYNXEDSW-UHFFFAOYSA-N 0 0 428.444 4.287 50 10 IICARN CCN1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C ZINC000004044199 132268875 /nfs/dbraw/zinc/26/88/75/132268875.db2.gz NKWFQGWPVQWBMI-UHFFFAOYSA-N 0 0 435.592 4.381 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(NC(=O)c2cccs2)c1 ZINC000009469062 132318520 /nfs/dbraw/zinc/31/85/20/132318520.db2.gz RCFXDCDMFBRURL-UHFFFAOYSA-N 0 0 435.549 4.109 50 10 IICARN CCN1CCN(c2cc(N3CCC(C)CC3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009642024 132324495 /nfs/dbraw/zinc/32/44/95/132324495.db2.gz SRSLZMRWCGXPIS-UHFFFAOYSA-N 0 0 430.552 4.417 50 10 IICARN COc1ccc(N2CCN(Cc3nc(=O)c4c(-c5cccs5)csc4[nH]3)CC2)cc1 ZINC000013637538 132352240 /nfs/dbraw/zinc/35/22/40/132352240.db2.gz LJNZQUQHPIUGLA-UHFFFAOYSA-N 0 0 438.578 4.044 50 10 IICARN CCOC(=O)COc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cccc1OC ZINC000022310245 520796511 /nfs/dbraw/zinc/79/65/11/520796511.db2.gz FKOJTWKGTGOUSV-PDGQHHTCSA-N 0 0 443.546 4.039 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000012631910 523261045 /nfs/dbraw/zinc/26/10/45/523261045.db2.gz RUJJQPDBRMOXPX-QFIPXVFZSA-N 0 0 437.559 4.327 50 10 IICARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)Nc2ccc(N3CCOCC3)nc2)c1C ZINC000022994774 524190814 /nfs/dbraw/zinc/19/08/14/524190814.db2.gz FZFDQTBQPNFSJQ-UHFFFAOYSA-N 0 0 440.931 4.240 50 10 IICARN C[C@@H](C(=O)NCc1ccc(N(C)C)cc1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035561955 524208821 /nfs/dbraw/zinc/20/88/21/524208821.db2.gz ZVOQIRRCYORLHY-GOSISDBHSA-N 0 0 432.568 4.039 50 10 IICARN COc1ccc(N2CCN(C(=O)Nc3ccc(-c4noc(C5CCC5)n4)cc3)CC2)cc1 ZINC000021353923 524415769 /nfs/dbraw/zinc/41/57/69/524415769.db2.gz KVGRPULTAQNUQF-UHFFFAOYSA-N 0 0 433.512 4.367 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000035200243 526204291 /nfs/dbraw/zinc/20/42/91/526204291.db2.gz DSZTUYKUUNOKKL-FATZIPQQSA-N 0 0 427.932 4.431 50 10 IICARN Cc1cc(C(=O)CSc2nc3n[nH]cc3c(=O)[nH]2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000012520822 526214113 /nfs/dbraw/zinc/21/41/13/526214113.db2.gz JRXHDHUHYKECNL-UHFFFAOYSA-N 0 0 447.442 4.048 50 10 IICARN O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cccnc1 ZINC000012524508 526431226 /nfs/dbraw/zinc/43/12/26/526431226.db2.gz SIDJXJGZXANCIW-WJDWOHSUSA-N 0 0 449.504 4.303 50 10 IICARN N=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356232 526838189 /nfs/dbraw/zinc/83/81/89/526838189.db2.gz YYEPETIKXLLMGW-WQCWKDQBSA-N 0 0 425.901 4.272 50 10 IICARN Cn1c(-c2ccc(Br)cc2)cnc1SCC(=O)NCc1ccc(F)cc1 ZINC000012544423 527016803 /nfs/dbraw/zinc/01/68/03/527016803.db2.gz DUSFLIFXLODDTJ-UHFFFAOYSA-N 0 0 434.334 4.397 50 10 IICARN CN1CCCc2cc([C@@H](CNC(=O)c3ccc4ccccc4c3)N3CCOCC3)ccc21 ZINC000013008356 536397742 /nfs/dbraw/zinc/39/77/42/536397742.db2.gz BIVAUHQYASWDJL-AREMUKBSSA-N 0 0 429.564 4.026 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@@H](c3ccc(C)cc3)CC4=O)CC2)cc1 ZINC000010156606 536702209 /nfs/dbraw/zinc/70/22/09/536702209.db2.gz MJAREKVBSRUOAI-HXUWFJFHSA-N 0 0 428.536 4.033 50 10 IICARN COc1ccc([C@@H](C[N+](=O)[O-])C2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1OC ZINC000000727439 555551915 /nfs/dbraw/zinc/55/19/15/555551915.db2.gz ZLUBCJZABUFRFM-HXUWFJFHSA-N 0 0 431.444 4.081 50 10 IICARN COc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)c([N+](=O)[O-])cc1OC ZINC000000871889 555575670 /nfs/dbraw/zinc/57/56/70/555575670.db2.gz QXOBHMWBLOCXKP-NTUHNPAUSA-N 0 0 432.226 4.356 50 10 IICARN CCSc1nnc2c(n1)O[C@@H](c1cc(O)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000001084866 555626614 /nfs/dbraw/zinc/62/66/14/555626614.db2.gz KYCYSBQFDBFWTJ-INIZCTEOSA-N 0 0 447.314 4.327 50 10 IICARN CCOCCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1 ZINC000001745307 555711807 /nfs/dbraw/zinc/71/18/07/555711807.db2.gz UIFRQVHMTFUIBI-UHFFFAOYSA-N 0 0 445.471 4.198 50 10 IICARN O=C(NN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1ccc(Br)cc1 ZINC000001830774 555719046 /nfs/dbraw/zinc/71/90/46/555719046.db2.gz NDKWUEPTXMSQSJ-ZROIWOOFSA-N 0 0 437.315 4.134 50 10 IICARN O=C(NN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)ccc1O)c1ccccc1 ZINC000002748786 555809740 /nfs/dbraw/zinc/80/97/40/555809740.db2.gz OJNVRZAMQFOENJ-IBGZPJMESA-N 0 0 438.281 4.066 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)C(c1ccccc1)c1ccccc1 ZINC000006142203 556077505 /nfs/dbraw/zinc/07/75/05/556077505.db2.gz KNKQXJMGZSYPGW-RGEXLXHISA-N 0 0 431.542 4.146 50 10 IICARN O=C1C(=CNc2ccccc2[N+](=O)[O-])C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000008431405 556171136 /nfs/dbraw/zinc/17/11/36/556171136.db2.gz CERUQEBPSRVPHO-UHFFFAOYSA-N 0 0 440.500 4.347 50 10 IICARN CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21 ZINC000008444332 556179049 /nfs/dbraw/zinc/17/90/49/556179049.db2.gz JJDPQUKIGIAZRZ-LGMDPLHJSA-N 0 0 438.325 4.476 50 10 IICARN COc1cccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)N2CCOCC2)c1 ZINC000013688623 556278314 /nfs/dbraw/zinc/27/83/14/556278314.db2.gz UZPSXYDGWDBEIS-DEOSSOPVSA-N 0 0 431.488 4.390 50 10 IICARN COc1ccc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)cc1OC ZINC000013757657 556301217 /nfs/dbraw/zinc/30/12/17/556301217.db2.gz HRUKXBQILQUJLR-HUHIGAQKSA-N 0 0 438.534 4.214 50 10 IICARN COc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccc(OC)cc2)cc1 ZINC000013897209 556329902 /nfs/dbraw/zinc/32/99/02/556329902.db2.gz AEGFLNASTGHBPV-JCMHNJIXSA-N 0 0 429.432 4.447 50 10 IICARN CCCCN1CCc2cc(C=C3C(=O)NC(=S)N(CCC4=CCCCC4)C3=O)ccc21 ZINC000013513230 556510888 /nfs/dbraw/zinc/51/08/88/556510888.db2.gz OKXKFIJTXJFYCR-HEHNFIMWSA-N 0 0 437.609 4.366 50 10 IICARN COc1ccccc1N1CC(=O)N(c2ccc(C)cc2)[C@@H](c2ccc(N(C)C)cc2)C1=O ZINC000015412459 556525194 /nfs/dbraw/zinc/52/51/94/556525194.db2.gz BDHLQMGPFJFUQI-VWLOTQADSA-N 0 0 429.520 4.191 50 10 IICARN COc1cccc2c(O)c([C@H](c3cc(OC)c(OC)c(OC)c3)N3CCOCC3)ccc12 ZINC000013682079 556557358 /nfs/dbraw/zinc/55/73/58/556557358.db2.gz SSFIEIOTSKJDQZ-QHCPKHFHSA-N 0 0 439.508 4.001 50 10 IICARN COc1ccc(N2CCN(C(=O)c3sc(Cc4ccc(F)cc4)nc3C)CC2)cc1 ZINC000032914003 556596317 /nfs/dbraw/zinc/59/63/17/556596317.db2.gz QNFDXENWXDYZDN-UHFFFAOYSA-N 0 0 425.529 4.152 50 10 IICARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000100572525 556622922 /nfs/dbraw/zinc/62/29/22/556622922.db2.gz DYJLTQMRBJTWEH-SDNWHVSQSA-N 0 0 432.427 4.244 50 10 IICARN CCOc1cc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)ccc1O ZINC000016683886 556624874 /nfs/dbraw/zinc/62/48/74/556624874.db2.gz YMNPZTURDKTKKQ-MOSHPQCFSA-N 0 0 445.562 4.252 50 10 IICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N[C@@H](C)c3ccccc3)nc12 ZINC000016732724 556631904 /nfs/dbraw/zinc/63/19/04/556631904.db2.gz ZMLFJDIBEMEMGQ-VMOJBDSFSA-N 0 0 436.562 4.007 50 10 IICARN CCOC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000100712839 556655771 /nfs/dbraw/zinc/65/57/71/556655771.db2.gz XMVWGUNIZDVFBX-PXZDZVMLSA-N 0 0 434.496 4.009 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccc(F)cc1Br ZINC000032927788 556656631 /nfs/dbraw/zinc/65/66/31/556656631.db2.gz PAKREGGYIBEQSG-UHFFFAOYSA-N 0 0 441.366 4.399 50 10 IICARN O=C(Nc1cccc(NC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)c1)c1cccnc1 ZINC000058265898 556776801 /nfs/dbraw/zinc/77/68/01/556776801.db2.gz DZCIYMDQVLODQU-JOCHJYFZSA-N 0 0 446.507 4.253 50 10 IICARN Cc1cc(C(=O)N[C@H](c2nc[nH]n2)c2cccc(C(F)(F)F)c2)c(C)n1-c1ccccn1 ZINC000097108888 556989752 /nfs/dbraw/zinc/98/97/52/556989752.db2.gz WPYAWRVFEBKODI-IBGZPJMESA-N 0 0 440.429 4.145 50 10 IICARN CCOc1ccccc1C(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 ZINC000000669061 557131757 /nfs/dbraw/zinc/13/17/57/557131757.db2.gz BUHQPGDSBOIRQW-QHCPKHFHSA-N 0 0 430.508 4.063 50 10 IICARN CN(C)C(=O)CSc1ccccc1C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000024971910 557183992 /nfs/dbraw/zinc/18/39/92/557183992.db2.gz DJCOAIDRRJPILN-UHFFFAOYSA-N 0 0 425.598 4.129 50 10 IICARN O=C(c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)N1CCN(Cc2ccccc2)CC1 ZINC000025355335 557205647 /nfs/dbraw/zinc/20/56/47/557205647.db2.gz SCPSSPWYOKOHCP-UHFFFAOYSA-N 0 0 444.918 4.073 50 10 IICARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000101495342 557288942 /nfs/dbraw/zinc/28/89/42/557288942.db2.gz LXIVKPPZHDKFDR-HZHRSRAPSA-N 0 0 436.552 4.420 50 10 IICARN Cc1cc(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c(C)n1-c1ccccc1 ZINC000002627635 562928740 /nfs/dbraw/zinc/92/87/40/562928740.db2.gz WZRPUCDOBQVKPZ-JOCHJYFZSA-N 0 0 434.517 4.323 50 10 aggregator IICARN COC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C1=O ZINC000001018597 568651259 /nfs/dbraw/zinc/65/12/59/568651259.db2.gz YSYCXBDNUDWPON-PXNMLYILSA-N 0 0 449.326 4.066 50 10 IICARN CN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)SC1=S ZINC000001188843 568736371 /nfs/dbraw/zinc/73/63/71/568736371.db2.gz DFQQVJWJBLPDNG-DHDCSXOGSA-N 0 0 434.336 4.499 50 10 IICARN CC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)CC(C)C ZINC000006711005 568960519 /nfs/dbraw/zinc/96/05/19/568960519.db2.gz JDBKKKNGCCTLCH-GOSISDBHSA-N 0 0 426.623 4.435 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)N[C@@H](C)c4ccc(F)cc4)cs3)CC2)cc1 ZINC000065211559 569116583 /nfs/dbraw/zinc/11/65/83/569116583.db2.gz JXQHPEPDMQTTBS-INIZCTEOSA-N 0 0 440.544 4.108 50 10 IICARN O=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1ccc(-c2ccc(F)cc2)cc1F ZINC000170621942 569147721 /nfs/dbraw/zinc/14/77/21/569147721.db2.gz CDFTWECBLWIPJJ-UHFFFAOYSA-N 0 0 442.487 4.119 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2cccs2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914663 569165979 /nfs/dbraw/zinc/16/59/79/569165979.db2.gz PEYONUOFXJOQTG-HSZRJFAPSA-N 0 0 434.609 4.107 50 10 IICARN COc1ccc(N2CCN(C(=O)c3sc4nc(-c5ccccc5)cn4c3C)CC2)cc1 ZINC000016992617 569169717 /nfs/dbraw/zinc/16/97/17/569169717.db2.gz LPUHFMYRSCYZFV-UHFFFAOYSA-N 0 0 432.549 4.342 50 10 IICARN NC(=O)c1ccc(C(F)(F)F)n(CC(=O)Nc2ccc(N=Nc3ccccc3)cc2)c1=O ZINC000252506800 569188189 /nfs/dbraw/zinc/18/81/89/569188189.db2.gz VLMMWWKBGCMNIU-UHFFFAOYSA-N 0 0 443.385 4.020 50 10 IICARN CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)C2CCC2)c(OS(=O)(=O)CC)c1 ZINC000037403552 569195047 /nfs/dbraw/zinc/19/50/47/569195047.db2.gz GNDZTQUVPUQEBD-UHFFFAOYSA-N 0 0 448.585 4.183 50 10 IICARN CCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000002251087 569214006 /nfs/dbraw/zinc/21/40/06/569214006.db2.gz REWOWSXLIHQCNJ-YBEGLDIGSA-N 0 0 430.599 4.072 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1 ZINC000002283271 569263711 /nfs/dbraw/zinc/26/37/11/569263711.db2.gz SBNABCSNAPGHAH-GDNBJRDFSA-N 0 0 433.352 4.289 50 10 IICARN CCCCN(C)C(=O)Cn1c2ccccc2c2c1[C@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000253412254 569265871 /nfs/dbraw/zinc/26/58/71/569265871.db2.gz QJUUFMHWEVQJAL-VWLOTQADSA-N 0 0 430.552 4.047 50 10 biogenic IICARN O=C(c1coc2ccc([O-])c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c12)c1ccccc1 ZINC000253413112 569266000 /nfs/dbraw/zinc/26/60/00/569266000.db2.gz TUYDETQIFLBEGM-MJGOQNOKSA-N 0 0 440.499 4.150 50 10 biogenic IICARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(O)c(OC)c2)c1 ZINC000020071386 569333729 /nfs/dbraw/zinc/33/37/29/569333729.db2.gz WPFQZSRAWPPQMV-UQBPGWFLSA-N 0 0 448.475 4.366 50 10 IICARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=N)N12 ZINC000020114681 569334805 /nfs/dbraw/zinc/33/48/05/569334805.db2.gz JNLFBMZVMCNDKX-CXHQGSNTSA-N 0 0 427.467 4.185 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3cn(CCOc4cccc(C)c4)c4ccccc34)C(=N)N2O1 ZINC000020236018 569357376 /nfs/dbraw/zinc/35/73/76/569357376.db2.gz JUWIWLRUEMPBNV-UDYULTBOSA-N 0 0 426.476 4.479 50 10 IICARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1 ZINC000021089794 569376047 /nfs/dbraw/zinc/37/60/47/569376047.db2.gz UEQIRNYHFNBHKD-QFIPXVFZSA-N 0 0 432.528 4.061 50 10 IICARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4cccc(Br)c4)C3=N)S2)cc1 ZINC000002998508 569435020 /nfs/dbraw/zinc/43/50/20/569435020.db2.gz DKXJWNFBMVZMHI-ACXWOISZSA-N 0 0 425.311 4.425 50 10 IICARN Cc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)n1-c1ccccc1 ZINC000003304262 569445196 /nfs/dbraw/zinc/44/51/96/569445196.db2.gz RBCGQGRQFYYUBI-UHFFFAOYSA-N 0 0 427.844 4.451 50 10 IICARN COc1ccc(N(C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1OC ZINC000058158472 569449101 /nfs/dbraw/zinc/44/91/01/569449101.db2.gz OKUUSGYGLSJUBB-QGZVFWFLSA-N 0 0 425.510 4.172 50 10 IICARN Cc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000008765580 569474761 /nfs/dbraw/zinc/47/47/61/569474761.db2.gz PJNFNFARMQAOLX-UNOMPAQXSA-N 0 0 440.546 4.344 50 10 IICARN N=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000008867839 569480322 /nfs/dbraw/zinc/48/03/22/569480322.db2.gz LXHNPGGIZRPTPA-YWSQEIRASA-N 0 0 435.343 4.036 50 10 IICARN CCCOC(=O)CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000008871683 569480861 /nfs/dbraw/zinc/48/08/61/569480861.db2.gz VHWOSZSHVSZVKH-KAMYIIQDSA-N 0 0 428.373 4.384 50 10 IICARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(O)c2)c1 ZINC000245296689 569502450 /nfs/dbraw/zinc/50/24/50/569502450.db2.gz ORUDZAJOEHNUPV-DFBJGRDBSA-N 0 0 448.475 4.366 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccc(OCc2ccccc2)cc1 ZINC000009123783 569504184 /nfs/dbraw/zinc/50/41/84/569504184.db2.gz KVBMTSZKODBZKZ-MOSHPQCFSA-N 0 0 447.541 4.207 50 10 IICARN CCCN1C(=O)/C(=C\c2cc(I)c(O)c(OCC)c2)SC1=S ZINC000009234117 569513910 /nfs/dbraw/zinc/51/39/10/569513910.db2.gz LTMYJJZIMMQTNU-XYOKQWHBSA-N 0 0 449.335 4.007 50 10 IICARN CCOc1ccccc1COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000009245388 569515355 /nfs/dbraw/zinc/51/53/55/569515355.db2.gz QFYCZXDXLJXUHP-UHFFFAOYSA-N 0 0 431.400 4.126 50 10 IICARN COC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000009282712 569518753 /nfs/dbraw/zinc/51/87/53/569518753.db2.gz RFAJRKWQTJNEBK-KMDXXIMOSA-N 0 0 435.479 4.293 50 10 IICARN O=C(CSc1nnc(-c2cccs2)o1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009509072 569542488 /nfs/dbraw/zinc/54/24/88/569542488.db2.gz MRMWEXSZOWLOLZ-UHFFFAOYSA-N 0 0 447.497 4.304 50 10 IICARN Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)c(O)c1 ZINC000010215386 569579244 /nfs/dbraw/zinc/57/92/44/569579244.db2.gz DNRVDJJKJFVXHV-WIYYLYMNSA-N 0 0 438.281 4.498 50 10 IICARN Cc1ccc(C(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1[N+](=O)[O-] ZINC000008450896 132282283 /nfs/dbraw/zinc/28/22/83/132282283.db2.gz HNSWBGLUTLAZMW-UHFFFAOYSA-N 0 0 431.492 4.445 50 10 IICARN COc1ccccc1N1CC(=O)N(c2ccccc2F)[C@H](c2ccc(N(C)C)cc2)C1=O ZINC000009129948 132305733 /nfs/dbraw/zinc/30/57/33/132305733.db2.gz DXVURLXTNOVNSS-XMMPIXPASA-N 0 0 433.483 4.021 50 10 IICARN CCOC(=O)[C@H]1CCCN(c2cc(N3CCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009642145 132324509 /nfs/dbraw/zinc/32/45/09/132324509.db2.gz QQFXHJOCYHWPFO-INIZCTEOSA-N 0 0 445.519 4.419 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)CC2)cc1 ZINC000009971967 132333465 /nfs/dbraw/zinc/33/34/65/132333465.db2.gz JWYRGNDGCMYIFN-UHFFFAOYSA-N 0 0 445.544 4.375 50 10 IICARN CC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2ccc(C)c(F)c2)c1C ZINC000021282941 519480594 /nfs/dbraw/zinc/48/05/94/519480594.db2.gz LBPXZPPRJQYEPF-ZMOGYAJESA-N 0 0 448.494 4.445 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000020236359 521946496 /nfs/dbraw/zinc/94/64/96/521946496.db2.gz CSBRSVSXGRKZRO-YUIYYNKLSA-N 0 0 447.491 4.302 50 10 IICARN CN(C)c1ccc(/C=C2\SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000012654185 522131495 /nfs/dbraw/zinc/13/14/95/522131495.db2.gz JKBBJCCRWAEVGM-ZHZULCJRSA-N 0 0 426.973 4.199 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc3c(c2)OCO3)N2CCc3ccccc32)cc1 ZINC000022419032 522242467 /nfs/dbraw/zinc/24/24/67/522242467.db2.gz YRFUEPZIADQIAS-HSZRJFAPSA-N 0 0 444.535 4.407 50 10 IICARN CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000012563355 524068014 /nfs/dbraw/zinc/06/80/14/524068014.db2.gz AIBMHILFKTVQSF-UHFFFAOYSA-N 0 0 441.483 4.382 50 10 IICARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)c1C ZINC000033574879 524191492 /nfs/dbraw/zinc/19/14/92/524191492.db2.gz IJECVXUQDNKLTQ-UJNQTBGZSA-N 0 0 427.917 4.395 50 10 IICARN Cc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000017135849 525055740 /nfs/dbraw/zinc/05/57/40/525055740.db2.gz LPIVCMYCLCIORP-HHHXNRCGSA-N 0 0 442.607 4.354 50 10 IICARN COc1ccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)N2CCOCC2)cc1 ZINC000020650281 525210881 /nfs/dbraw/zinc/21/08/81/525210881.db2.gz XUTKTGHCVGGBNI-DEOSSOPVSA-N 0 0 431.488 4.390 50 10 IICARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)cc1 ZINC000035111681 525839283 /nfs/dbraw/zinc/83/92/83/525839283.db2.gz UULRYSGLSSLMQZ-RCCKNPSSSA-N 0 0 430.533 4.150 50 10 IICARN N=C1/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356462 526838179 /nfs/dbraw/zinc/83/81/79/526838179.db2.gz YZEPOLVZMAUGOD-DWCAQMBTSA-N 0 0 445.548 4.328 50 10 IICARN O=C(Nc1nc2ccccc2n1CCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1 ZINC000012649016 527515124 /nfs/dbraw/zinc/51/51/24/527515124.db2.gz HBXQQHMZNNGSGY-UHFFFAOYSA-N 0 0 434.327 4.319 50 10 IICARN CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641853 535522781 /nfs/dbraw/zinc/52/27/81/535522781.db2.gz YIDLIHSGDDJNEP-UHFFFAOYSA-N 0 0 442.475 4.026 50 10 IICARN COc1cccc(OC)c1C(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1 ZINC000008662678 537129336 /nfs/dbraw/zinc/12/93/36/537129336.db2.gz GMTSNKIIFCBUMK-UHFFFAOYSA-N 0 0 432.520 4.245 50 10 IICARN Cc1ccc(-c2ccc(/C=C3/SC(N4CCOCC4)=NC3=O)o2)c(Br)c1 ZINC000000631600 555515203 /nfs/dbraw/zinc/51/52/03/555515203.db2.gz USASLUYVBVRUGC-GZTJUZNOSA-N 0 0 433.327 4.320 50 10 IICARN CCN1C(=O)C(=Cc2cn(Cc3cccc(F)c3)c3ccccc23)C(=O)N(CC)C1=S ZINC000000637614 555517290 /nfs/dbraw/zinc/51/72/90/555517290.db2.gz XIDAXSXFDWLIJM-UHFFFAOYSA-N 0 0 435.524 4.208 50 10 IICARN COc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 ZINC000001009743 555601625 /nfs/dbraw/zinc/60/16/25/555601625.db2.gz HFKLKBRDAIRWDK-PFONDFGASA-N 0 0 447.335 4.186 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(OC)c3)C2=N)S1 ZINC000013800353 556310269 /nfs/dbraw/zinc/31/02/69/556310269.db2.gz UKOZUKQSNXCJEL-FQGGWLGYSA-N 0 0 438.484 4.442 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)S1 ZINC000013940812 556338309 /nfs/dbraw/zinc/33/83/09/556338309.db2.gz SSHYLKKCVYEJFF-ZDLGFXPLSA-N 0 0 445.338 4.443 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[NH+](C)C)cc1 ZINC000032593802 556407201 /nfs/dbraw/zinc/40/72/01/556407201.db2.gz LKGVKTUQXQMOJD-XMMPIXPASA-N 0 0 432.568 4.319 50 10 IICARN CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000032666255 556417517 /nfs/dbraw/zinc/41/75/17/556417517.db2.gz UNWMZQIMVQKCPK-QHCPKHFHSA-N 0 0 446.463 4.156 50 10 IICARN COc1cc(C=C2SC(Nc3ccc(C)cc3C)=NC2=O)cc(OC)c1OC(C)=O ZINC000013039435 556445376 /nfs/dbraw/zinc/44/53/76/556445376.db2.gz XWYNFYCPYIEAPW-ODLFYWEKSA-N 0 0 426.494 4.328 50 10 IICARN COc1ccccc1N1CC(=O)N(c2ccc(C)c(C)c2)[C@H](c2ccc(N(C)C)cc2)C1=O ZINC000015412728 556525437 /nfs/dbraw/zinc/52/54/37/556525437.db2.gz WNGBJPWHXDGAJZ-AREMUKBSSA-N 0 0 443.547 4.499 50 10 IICARN COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015412900 556525724 /nfs/dbraw/zinc/52/57/24/556525724.db2.gz NYAIDNDYSOIDGX-DEOSSOPVSA-N 0 0 433.483 4.021 50 10 IICARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000015800680 556553033 /nfs/dbraw/zinc/55/30/33/556553033.db2.gz FIAGFRVKISFSRZ-ZHZULCJRSA-N 0 0 445.562 4.383 50 10 IICARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000033775527 556632311 /nfs/dbraw/zinc/63/23/11/556632311.db2.gz ZAFDDZDGKWXIIV-DBMOPCSYSA-N 0 0 435.406 4.415 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S ZINC000016878661 556647913 /nfs/dbraw/zinc/64/79/13/556647913.db2.gz XCWNFYSHQWLWKO-UHFFFAOYSA-N 0 0 444.004 4.198 50 10 IICARN CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000100712836 556655979 /nfs/dbraw/zinc/65/59/79/556655979.db2.gz XMVWGUNIZDVFBX-AZSHUNQPSA-N 0 0 434.496 4.009 50 10 IICARN COc1ccc(N2CCN(CC(=O)N3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000054172784 556729260 /nfs/dbraw/zinc/72/92/60/556729260.db2.gz GHJPBNOMQAQPEN-UHFFFAOYSA-N 0 0 427.548 4.281 50 10 IICARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1 ZINC000024334678 556739415 /nfs/dbraw/zinc/73/94/15/556739415.db2.gz RTEMBCFAEUGXDC-UHFFFAOYSA-N 0 0 439.581 4.055 50 10 IICARN COc1ccc(N2CCN(Cn3nc(-c4ccco4)n(-c4ccccc4)c3=S)CC2)cc1 ZINC000058161300 556765174 /nfs/dbraw/zinc/76/51/74/556765174.db2.gz JPKUKMWQXHCWKJ-UHFFFAOYSA-N 0 0 447.564 4.452 50 10 IICARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)N5CCCCC5)cc43)CC2)cc1 ZINC000065002071 556830646 /nfs/dbraw/zinc/83/06/46/556830646.db2.gz JKDJKSXMIPHUTC-UHFFFAOYSA-N 0 0 430.552 4.196 50 10 IICARN CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nccnc3Sc3ccccc3)C2)cc1 ZINC000033168872 556881200 /nfs/dbraw/zinc/88/12/00/556881200.db2.gz UVKDVJJWDGYVHF-HXUWFJFHSA-N 0 0 447.608 4.227 50 10 IICARN COc1ccc(N2CCN(C(=O)CSc3cc(C)nc(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000033301553 557083263 /nfs/dbraw/zinc/08/32/63/557083263.db2.gz UAXBKVIOLFSMOX-UHFFFAOYSA-N 0 0 448.592 4.210 50 10 IICARN COc1cccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003972 557092248 /nfs/dbraw/zinc/09/22/48/557092248.db2.gz PPJSFEUWLBXFAI-UHFFFAOYSA-N 0 0 446.956 4.374 50 10 IICARN CS(=O)(=O)Oc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Cl ZINC000016247662 557148170 /nfs/dbraw/zinc/14/81/70/557148170.db2.gz YOZNTNKZCSCEKG-YBEGLDIGSA-N 0 0 439.967 4.080 50 10 IICARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000101673688 557293243 /nfs/dbraw/zinc/29/32/43/557293243.db2.gz YGEKZOILJUTKIO-PXLXIMEGSA-N 0 0 436.552 4.420 50 10 IICARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000102711807 557373789 /nfs/dbraw/zinc/37/37/89/557373789.db2.gz MTHKDCZYNZGXGA-RBZQAINGSA-N 0 0 427.504 4.112 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1-c1ccccc1 ZINC000003329932 562934295 /nfs/dbraw/zinc/93/42/95/562934295.db2.gz VBHDUPTWFKZDIL-DEOSSOPVSA-N 0 0 433.533 4.122 50 10 aggregator IICARN COc1ccc(-n2c(C)cc(/C=C3\SC(=N)N(c4nnc(C)s4)C3=O)c2C)cc1 ZINC000210998121 568643829 /nfs/dbraw/zinc/64/38/29/568643829.db2.gz BFRCOVMUEAVGIQ-RSLFAZBZSA-N 0 0 425.539 4.318 50 10 IICARN CCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc4ccccn43)c2C)cc1 ZINC000001061259 568655811 /nfs/dbraw/zinc/65/58/11/568655811.db2.gz OVFIOMXUPZCXFM-UHFFFAOYSA-N 0 0 434.521 4.289 50 10 IICARN COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)SC2=S)cc1 ZINC000001207023 568737142 /nfs/dbraw/zinc/73/71/42/568737142.db2.gz NGKULIIBGXIOEZ-WQLSENKSSA-N 0 0 443.287 4.299 50 10 IICARN CSc1cccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)c1 ZINC000044169836 568749119 /nfs/dbraw/zinc/74/91/19/568749119.db2.gz HXKOZWCQFBMKSP-UHFFFAOYSA-N 0 0 428.579 4.434 50 10 IICARN COc1ccc(N2CCN(C(=O)CSCc3nc(-c4cccs4)oc3C)CC2)cc1 ZINC000084056830 568790306 /nfs/dbraw/zinc/79/03/06/568790306.db2.gz AUUPYSUDEAWPSV-UHFFFAOYSA-N 0 0 443.594 4.302 50 10 IICARN CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21 ZINC000016805421 568793171 /nfs/dbraw/zinc/79/31/71/568793171.db2.gz ILLGGPXKVAGYKF-PFONDFGASA-N 0 0 449.351 4.180 50 10 IICARN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc(O)c(O)c2)cc1 ZINC000085875816 568838174 /nfs/dbraw/zinc/83/81/74/568838174.db2.gz LREVLNVNFHRZTI-HNNXBMFYSA-N 0 0 446.411 4.026 50 10 biogenic IICARN Cc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(N(C)C)cc4)c(=O)c23)cc1 ZINC000016234975 568874185 /nfs/dbraw/zinc/87/41/85/568874185.db2.gz KDIVQUYLHVSHNE-UHFFFAOYSA-N 0 0 446.576 4.206 50 10 IICARN COc1ccc(N2CCN(C(=O)/C=C/c3ccc(OCc4ccccn4)cc3)CC2)cc1 ZINC000040074804 568896649 /nfs/dbraw/zinc/89/66/49/568896649.db2.gz GPNZRALZLHRULZ-VGOFMYFVSA-N 0 0 429.520 4.031 50 10 IICARN Cc1nnc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccs3)SC2=S)s1 ZINC000001805195 568908737 /nfs/dbraw/zinc/90/87/37/568908737.db2.gz XXADEZMEDYPTLS-RAXLEYEMSA-N 0 0 438.625 4.308 50 10 IICARN Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C1=O ZINC000137797266 568909142 /nfs/dbraw/zinc/90/91/42/568909142.db2.gz OBCHLMTVSZBEEC-FDFHNCONSA-N 0 0 434.879 4.405 50 10 IICARN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3cc4c(s3)CCCCCC4)cc2)C1 ZINC000065518081 569139073 /nfs/dbraw/zinc/13/90/73/569139073.db2.gz XPRMMWIHEZNUAP-LJQANCHMSA-N 0 0 425.598 4.039 50 10 IICARN COCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(C)cc3)C2=O)SC1=S ZINC000002695248 569180902 /nfs/dbraw/zinc/18/09/02/569180902.db2.gz QECKEMOMIXWTCO-VXPUYCOJSA-N 0 0 438.574 4.150 50 10 IICARN CCCCCCOc1ccccc1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000002367465 569288492 /nfs/dbraw/zinc/28/84/92/569288492.db2.gz BDABQPPRZAPDNE-APVMCDBPSA-N 0 0 439.624 4.034 50 10 IICARN CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002398085 569298502 /nfs/dbraw/zinc/29/85/02/569298502.db2.gz DWFMNVOPWBFCIY-ATVHPVEESA-N 0 0 444.626 4.239 50 10 IICARN Oc1c([C@H](c2ccccn2)N2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12 ZINC000020192799 569355788 /nfs/dbraw/zinc/35/57/88/569355788.db2.gz IDQVGMPCYJZAHV-HSZRJFAPSA-N 0 0 431.927 4.295 50 10 IICARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=N)N12 ZINC000020238915 569357615 /nfs/dbraw/zinc/35/76/15/569357615.db2.gz VDSPNBKSMOUVRQ-SBPWCSLQSA-N 0 0 427.467 4.103 50 10 IICARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=N)S1 ZINC000020238693 569357640 /nfs/dbraw/zinc/35/76/40/569357640.db2.gz YOLLFRWZEYCNPG-AZYSWTJUSA-N 0 0 439.453 4.283 50 10 IICARN CCN(Cc1ccccc1)C(=O)c1csc(N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000096386300 569398464 /nfs/dbraw/zinc/39/84/64/569398464.db2.gz VXXLSTQNMGERRZ-UHFFFAOYSA-N 0 0 436.581 4.141 50 10 IICARN Cc1ccc(CCNC(=O)c2cnn3c2[nH]c(C)c(Cc2cc(C)ccc2C)c3=O)cc1 ZINC000003008216 569435245 /nfs/dbraw/zinc/43/52/45/569435245.db2.gz GGCUISWDFWTJPR-UHFFFAOYSA-N 0 0 428.536 4.232 50 10 IICARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(N(CC)CC)cc2O)N3)C1 ZINC000004122986 569460022 /nfs/dbraw/zinc/46/00/22/569460022.db2.gz UNXTYMGJBLNXLI-LJQANCHMSA-N 0 0 444.557 4.243 50 10 IICARN CCC(NCCCn1ccnc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000008694833 569470128 /nfs/dbraw/zinc/47/01/28/569470128.db2.gz BBPBHEXIFQRXET-DTQAZKPQSA-N 0 0 448.474 4.102 50 10 IICARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)c1 ZINC000008819157 569477054 /nfs/dbraw/zinc/47/70/54/569477054.db2.gz ZPWDPFWLEBNRCD-PDGQHHTCSA-N 0 0 428.535 4.021 50 10 IICARN Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000009075743 569500255 /nfs/dbraw/zinc/50/02/55/569500255.db2.gz SHHBOIDGSQQIFS-ATVHPVEESA-N 0 0 437.546 4.405 50 10 IICARN COc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(OC)c1OC ZINC000009232412 569513775 /nfs/dbraw/zinc/51/37/75/569513775.db2.gz XSQBPTXPTDEWFW-LDADJPATSA-N 0 0 430.551 4.184 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc([N+](=O)[O-])ccc4C)c3C)C2=N)S1 ZINC000009293709 569520300 /nfs/dbraw/zinc/52/03/00/569520300.db2.gz KQRPSGFSNXUDNI-WBXVYAGQSA-N 0 0 436.497 4.340 50 10 IICARN O=C1/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1c1cccc(Cl)c1 ZINC000009420161 569532583 /nfs/dbraw/zinc/53/25/83/569532583.db2.gz PETRUQNORLCMFK-UBKPWBPPSA-N 0 0 442.905 4.316 50 10 IICARN CCOC(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009425276 569533187 /nfs/dbraw/zinc/53/31/87/569533187.db2.gz QFWYLEYRXUFTBP-ZLNRFVROSA-N 0 0 439.467 4.276 50 10 IICARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000010112162 569577941 /nfs/dbraw/zinc/57/79/41/569577941.db2.gz YRAMOUHAMVKKAI-UHFFFAOYSA-N 0 0 435.549 4.018 50 10 IICARN CCCN1C(=O)/C(=C\c2cc(Br)cs2)C(=O)N(c2ccccc2)C1=S ZINC000006172994 132276309 /nfs/dbraw/zinc/27/63/09/132276309.db2.gz NMOBJGXSJKYLPD-XNTDXEJSSA-N 0 0 435.368 4.464 50 10 IICARN CCN1c2ccc([N+](=O)[O-])cc2/C(=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)C1=O ZINC000016193045 521730587 /nfs/dbraw/zinc/73/05/87/521730587.db2.gz JLRDDCMLZGUCMY-QURGRASLSA-N 0 0 426.432 4.291 50 10 IICARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1CCc2sccc2C1 ZINC000022082727 523081352 /nfs/dbraw/zinc/08/13/52/523081352.db2.gz OCAITSIUQSPAEC-UHFFFAOYSA-N 0 0 441.578 4.080 50 10 IICARN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000012507889 524195576 /nfs/dbraw/zinc/19/55/76/524195576.db2.gz LENLCPSRXVAYBB-UHFFFAOYSA-N 0 0 434.514 4.044 50 10 IICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(c3ccc(-c4noc(C)n4)cc3)CC2)cc1 ZINC000035552673 524217345 /nfs/dbraw/zinc/21/73/45/524217345.db2.gz YGNMFPRSJDVYHB-UHFFFAOYSA-N 0 0 441.535 4.415 50 10 IICARN COc1ccc(N2CCN(Cc3nc(Cc4ccc(Cl)cc4Cl)no3)CC2)cc1 ZINC000012843368 524428461 /nfs/dbraw/zinc/42/84/61/524428461.db2.gz KBKSGDINEZQTSG-UHFFFAOYSA-N 0 0 433.339 4.298 50 10 IICARN COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000015780699 526217602 /nfs/dbraw/zinc/21/76/02/526217602.db2.gz QBDHLXOZAPPMAV-QHCPKHFHSA-N 0 0 445.563 4.304 50 10 IICARN O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1F ZINC000033293754 526715697 /nfs/dbraw/zinc/71/56/97/526715697.db2.gz VKOFLALXIRCLDY-UYRXBGFRSA-N 0 0 425.485 4.101 50 10 IICARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O ZINC000012589175 526996229 /nfs/dbraw/zinc/99/62/29/526996229.db2.gz IVQGMKRCPNABOU-UHFFFAOYSA-N 0 0 436.807 4.041 50 10 IICARN COc1ccc(N2CCN(C(=O)COc3ccc(C(C)C)cc3Br)CC2)cc1 ZINC000009721026 536683196 /nfs/dbraw/zinc/68/31/96/536683196.db2.gz XHZCXPWCNPYUFL-UHFFFAOYSA-N 0 0 447.373 4.309 50 10 IICARN COc1c(I)cc(/C=C2\C=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-] ZINC000000832386 555566402 /nfs/dbraw/zinc/56/64/02/555566402.db2.gz SIGDADFEUGXTIS-NTUHNPAUSA-N 0 0 449.200 4.189 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(Br)c1 ZINC000001009696 555601672 /nfs/dbraw/zinc/60/16/72/555601672.db2.gz USIIKMKRMPCCRR-DHDCSXOGSA-N 0 0 433.352 4.289 50 10 IICARN CN1C(=O)C(=Cc2c(OCc3ccc(F)cc3)ccc3ccccc32)C(=O)N(C)C1=S ZINC000001150262 555656082 /nfs/dbraw/zinc/65/60/82/555656082.db2.gz LJQCRTVATRAPEL-UHFFFAOYSA-N 0 0 434.492 4.157 50 10 IICARN CN(C)c1ccc([C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000001211380 555682191 /nfs/dbraw/zinc/68/21/91/555682191.db2.gz OJAMODUUQZKLLK-FGZHOGPDSA-N 0 0 445.906 4.159 50 10 IICARN CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000001218342 555684832 /nfs/dbraw/zinc/68/48/32/555684832.db2.gz RPROQSMGPNNOED-AQTBWJFISA-N 0 0 430.526 4.454 50 10 IICARN CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1 ZINC000001242696 555687160 /nfs/dbraw/zinc/68/71/60/555687160.db2.gz VSWXYNCWQJKYMG-XMHGGMMESA-N 0 0 425.579 4.387 50 10 IICARN CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)s1 ZINC000002305212 555767262 /nfs/dbraw/zinc/76/72/62/555767262.db2.gz IBAQQIODESNDJO-KAMYIIQDSA-N 0 0 432.596 4.029 50 10 IICARN CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1 ZINC000002699540 555800450 /nfs/dbraw/zinc/80/04/50/555800450.db2.gz SWKKUMHGKVWUBL-XLNRJJMWSA-N 0 0 448.592 4.391 50 10 IICARN COc1ccc(OCCCOc2c(C=C3SC(=S)NC3=O)cccc2OC)cc1 ZINC000002874268 555851386 /nfs/dbraw/zinc/85/13/86/555851386.db2.gz DHAGHFMCSZUXIC-QGOAFFKASA-N 0 0 431.535 4.041 50 10 IICARN CCCCC1CCC(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000004661768 556005715 /nfs/dbraw/zinc/00/57/15/556005715.db2.gz HOOIKEBSJXLPJP-IRSIHTCSSA-N 0 0 434.646 4.265 50 10 IICARN Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Br)c2Br)cc1 ZINC000006142933 556077501 /nfs/dbraw/zinc/07/75/01/556077501.db2.gz BEEBWHDZVNRBNB-UHFFFAOYSA-N 0 0 435.137 4.335 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)c(OC)c3)C2=N)S1 ZINC000008492189 556186629 /nfs/dbraw/zinc/18/66/29/556186629.db2.gz FBRDJHBJVKDINL-MEOLDJOHSA-N 0 0 438.484 4.442 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1[N+](=O)[O-] ZINC000008714002 556201472 /nfs/dbraw/zinc/20/14/72/556201472.db2.gz UMOUXVNUFWRYDM-WJDWOHSUSA-N 0 0 447.925 4.478 50 10 IICARN Oc1c([C@@H](c2ccccn2)N2CCN(c3ccccn3)CC2)cc(Cl)c2cccnc12 ZINC000004450570 556296807 /nfs/dbraw/zinc/29/68/07/556296807.db2.gz IDQVGMPCYJZAHV-QHCPKHFHSA-N 0 0 431.927 4.295 50 10 IICARN Cc1ccc(OCCOCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)cc1 ZINC000013895283 556328596 /nfs/dbraw/zinc/32/85/96/556328596.db2.gz UGIYQFMKGXZVGE-HKWRFOASSA-N 0 0 429.563 4.300 50 10 IICARN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S ZINC000013940571 556337953 /nfs/dbraw/zinc/33/79/53/556337953.db2.gz YRGPCTXCPBZJFZ-QGOAFFKASA-N 0 0 430.507 4.274 50 10 IICARN COC(=O)c1ccc(/C=C2/N=C(c3ccc(OC)cc3)N(c3ccc(O)cc3)C2=O)cc1 ZINC000013941799 556338898 /nfs/dbraw/zinc/33/88/98/556338898.db2.gz NNGIUJHZPMDTMW-PXLXIMEGSA-N 0 0 428.444 4.022 50 10 IICARN COc1ccc(-c2nc(C)c(C(=O)N3CCOc4cc(N(C)C)ccc43)s2)cc1OC ZINC000072303733 556548225 /nfs/dbraw/zinc/54/82/25/556548225.db2.gz LCKBABOHGKGSEW-UHFFFAOYSA-N 0 0 439.537 4.241 50 10 IICARN CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 ZINC000015799938 556552741 /nfs/dbraw/zinc/55/27/41/556552741.db2.gz ALQVMBWQMJOFCS-RQZCQDPDSA-N 0 0 432.954 4.448 50 10 IICARN CC1=NN(c2cccc3ccccc32)C(=O)C1=CNc1ccc(C(=O)N2CCOCC2)cc1 ZINC000015930140 556565048 /nfs/dbraw/zinc/56/50/48/556565048.db2.gz CDWRTJHRIIVSQR-QJOMJCCJSA-N 0 0 440.503 4.031 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCCCCC4)C3=O)c2C)cc1 ZINC000002648570 556802244 /nfs/dbraw/zinc/80/22/44/556802244.db2.gz MQBDBTFRRLDUKM-UHFFFAOYSA-N 0 0 437.540 4.320 50 10 IICARN Cc1ccc(Sc2ccc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)o2)cc1 ZINC000020356221 557010520 /nfs/dbraw/zinc/01/05/20/557010520.db2.gz PBEJTPRRTYCLOA-ISFDWQSPSA-N 0 0 437.550 4.412 50 10 IICARN Cc1cc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)ccc1Br ZINC000049003798 557091781 /nfs/dbraw/zinc/09/17/81/557091781.db2.gz RWAYFFQXTFACJO-UHFFFAOYSA-N 0 0 447.354 4.147 50 10 IICARN COc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000033334469 557119035 /nfs/dbraw/zinc/11/90/35/557119035.db2.gz DHGAOQMPNWGTLN-HXDLSSMFSA-N 0 0 444.875 4.316 50 10 IICARN Nc1cccc2c1C(=O)c1cccc(-c3ccc(N)c4c3C(=O)c3ccccc3C4=O)c1C2=O ZINC000025559071 557214439 /nfs/dbraw/zinc/21/44/39/557214439.db2.gz ZDQTUBSLGAUQEV-UHFFFAOYSA-N 0 0 444.446 4.069 50 10 IICARN CCOc1ccc(/C=C2/SC(=S)N(c3ccc(NC(C)=O)cc3)C2=O)cc1OC ZINC000027530344 557263668 /nfs/dbraw/zinc/26/36/68/557263668.db2.gz CUFBKZRWYROHKT-XDHOZWIPSA-N 0 0 428.535 4.458 50 10 IICARN O=C(CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1 ZINC000027530500 557263763 /nfs/dbraw/zinc/26/37/63/557263763.db2.gz BSHZYJGYBGYUJJ-LDADJPATSA-N 0 0 426.519 4.035 50 10 IICARN COCCN1C(=O)/C(=C\c2nc(-c3ccc(C)cc3)nn2-c2ccccc2)SC1=S ZINC000027562518 557265484 /nfs/dbraw/zinc/26/54/84/557265484.db2.gz CXGQNAWWPZLBJJ-NBVRZTHBSA-N 0 0 436.562 4.090 50 10 IICARN CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(O)c(OCC)c3)C2=O)cc1 ZINC000027570084 557265842 /nfs/dbraw/zinc/26/58/42/557265842.db2.gz PZNWIEQNQDKLSE-WJDWOHSUSA-N 0 0 448.397 4.316 50 10 IICARN CN(C)c1ccc([C@@H]2CC(c3ccc(I)cc3)=Nc3ncnn32)cc1 ZINC000100716737 557271078 /nfs/dbraw/zinc/27/10/78/557271078.db2.gz OKGXCOVMUDGKDQ-SFHVURJKSA-N 0 0 443.292 4.005 50 10 IICARN COc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OC(C)=O ZINC000101535387 557290721 /nfs/dbraw/zinc/29/07/21/557290721.db2.gz BOPQBWJSVXFBIT-YVLHZVERSA-N 0 0 429.270 4.189 50 10 IICARN COc1ccc(N2CCN(c3cc(C(=O)N4CCC[C@H](C)C4)c4ccccc4n3)CC2)cc1 ZINC000023336696 557349198 /nfs/dbraw/zinc/34/91/98/557349198.db2.gz VRVCNCSNPWKJJL-FQEVSTJZSA-N 0 0 444.579 4.442 50 10 IICARN Cc1cc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c(C)n1-c1ccc(C(C)C)cc1 ZINC000023523808 557365483 /nfs/dbraw/zinc/36/54/83/557365483.db2.gz LIMJMBRFSZFGMO-UHFFFAOYSA-N 0 0 445.523 4.312 50 10 IICARN CC(=O)N1CCc2cc(C(=O)NCc3ccc(N4CCC[C@@H](C)C4)c(Cl)c3)ccc21 ZINC000225707796 557766973 /nfs/dbraw/zinc/76/69/73/557766973.db2.gz WVOZCQDQSZCSIK-MRXNPFEDSA-N 0 0 425.960 4.415 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)N3CCC[C@H]3c3ccc(O)cc3)cc2F)C[C@H](C)O1 ZINC000241776900 557846771 /nfs/dbraw/zinc/84/67/71/557846771.db2.gz RTKPWBCKJZNRFU-JKSBSHDWSA-N 0 0 427.520 4.192 50 10 IICARN O=C(N[C@@H](c1ccc([N+](=O)[O-])cc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 ZINC000006457063 562946802 /nfs/dbraw/zinc/94/68/02/562946802.db2.gz MANLDORUDINMCM-IBGZPJMESA-N 0 0 434.839 4.416 50 10 IICARN CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)c(OC(C)=O)c1 ZINC000001206574 568737099 /nfs/dbraw/zinc/73/70/99/568737099.db2.gz IAYOKSBXFAPKSE-CXUHLZMHSA-N 0 0 443.249 4.281 50 10 IICARN CC[C@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000001219092 568740958 /nfs/dbraw/zinc/74/09/58/568740958.db2.gz JQQNHZVUEOVXHK-INIZCTEOSA-N 0 0 447.560 4.148 50 10 IICARN O=C(NN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)c1ccc(OC(F)F)cc1 ZINC000001255245 568775088 /nfs/dbraw/zinc/77/50/88/568775088.db2.gz HTKCQMBJKRPSPK-LHQXNBGVSA-N 0 0 432.473 4.390 50 10 IICARN CN(c1ccccc1)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001769659 568905975 /nfs/dbraw/zinc/90/59/75/568905975.db2.gz QSPYGQCVBGVSNK-PFONDFGASA-N 0 0 446.351 4.024 50 10 IICARN NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@H]1CC=C[C@@H]21 ZINC000239302905 568911053 /nfs/dbraw/zinc/91/10/53/568911053.db2.gz FUJFNZKSUFSRDU-QKZKXAEISA-N 0 0 449.532 4.137 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)NCc4cc(C)ccc4C)cs3)CC2)cc1 ZINC000065211557 569116572 /nfs/dbraw/zinc/11/65/72/569116572.db2.gz BHVZBYXMMNFXFT-UHFFFAOYSA-N 0 0 436.581 4.025 50 10 IICARN CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000065298016 569131855 /nfs/dbraw/zinc/13/18/55/569131855.db2.gz MUXHXDRZGNEOFO-QFIPXVFZSA-N 0 0 441.959 4.307 50 10 biogenic IICARN COc1ccc(N2CCCN(C(=O)c3cc4ccc(OC(F)(F)F)cc4[nH]3)CC2)cc1 ZINC000170651405 569189600 /nfs/dbraw/zinc/18/96/00/569189600.db2.gz GPBJCTAVZDQJAF-UHFFFAOYSA-N 0 0 433.430 4.428 50 10 IICARN O=C(c1coc2ccc(O)c(CN3CCN(Cc4cccnc4)CC3)c12)c1ccccc1 ZINC000252497632 569288062 /nfs/dbraw/zinc/28/80/62/569288062.db2.gz QLKAACWZSZZVHH-UHFFFAOYSA-N 0 0 427.504 4.082 50 10 IICARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(F)c(Cl)c1 ZINC000013149058 569312117 /nfs/dbraw/zinc/31/21/17/569312117.db2.gz ZUBKZZUIXYKOOT-UHFFFAOYSA-N 0 0 437.810 4.050 50 10 IICARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)COc1cccc(C)c1 ZINC000019855491 569330664 /nfs/dbraw/zinc/33/06/64/569330664.db2.gz GMAPANGILZAWHX-UHFFFAOYSA-N 0 0 442.519 4.391 50 10 IICARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(O)c(OC)c2)c1 ZINC000020071389 569333723 /nfs/dbraw/zinc/33/37/23/569333723.db2.gz WPFQZSRAWPPQMV-KBMIEXCESA-N 0 0 448.475 4.366 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCCOc1cccc(C)c1 ZINC000020236363 569357362 /nfs/dbraw/zinc/35/73/62/569357362.db2.gz LWSDVBWAXUTWSB-YUIYYNKLSA-N 0 0 447.491 4.302 50 10 IICARN Oc1ccccc1CN(C[C@@H]1CCCO1)c1cc(C(F)(F)F)nc(-c2cccnc2)n1 ZINC000095446142 569367252 /nfs/dbraw/zinc/36/72/52/569367252.db2.gz ZWWKLMGERZIEPU-KRWDZBQOSA-N 0 0 430.430 4.449 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(c4)CCC5)o3)CC2)cc1 ZINC000028227181 569409185 /nfs/dbraw/zinc/40/91/85/569409185.db2.gz FHSAQVYGNUJWOU-UHFFFAOYSA-N 0 0 432.520 4.318 50 10 IICARN COc1ccc(N2CCN(Cc3cc(=O)c(OCc4cccc(Cl)c4)co3)CC2)cc1 ZINC000056949984 569428518 /nfs/dbraw/zinc/42/85/18/569428518.db2.gz CIBVZQJMBKLAJC-UHFFFAOYSA-N 0 0 440.927 4.203 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4C)cc3)C2=N)S1 ZINC000009042183 569497673 /nfs/dbraw/zinc/49/76/73/569497673.db2.gz PLPZVLWDSMRPQS-ZUGBYVCQSA-N 0 0 434.521 4.482 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc2nccnc2c1 ZINC000009051478 569498718 /nfs/dbraw/zinc/49/87/18/569498718.db2.gz YSKQXAFZJRKUPE-MFOYZWKCSA-N 0 0 440.937 4.123 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)c2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009281875 569518619 /nfs/dbraw/zinc/51/86/19/569518619.db2.gz MNPRMNCHVZFDOR-OAQYLSRUSA-N 0 0 434.989 4.016 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000009465992 569538071 /nfs/dbraw/zinc/53/80/71/569538071.db2.gz IWHJBHIJLRIJHU-IEHORWCKSA-N 0 0 426.505 4.157 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009469387 569538778 /nfs/dbraw/zinc/53/87/78/569538778.db2.gz WAYPTTJCXOTJDQ-MHZLTWQESA-N 0 0 441.531 4.287 50 10 IICARN O=C(OCc1nc2ccccc2s1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000009512821 569543060 /nfs/dbraw/zinc/54/30/60/569543060.db2.gz IRPNDNQCCNJQPX-UHFFFAOYSA-N 0 0 444.424 4.337 50 10 IICARN Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c(C)n1-c1ccccn1 ZINC000009547822 569546438 /nfs/dbraw/zinc/54/64/38/569546438.db2.gz ADVXGIGNQGFESM-UHFFFAOYSA-N 0 0 430.537 4.453 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)c(C)n1-c1ccccc1 ZINC000009585346 569549541 /nfs/dbraw/zinc/54/95/41/569549541.db2.gz UYGHYBNIEOKWKM-DEOSSOPVSA-N 0 0 435.911 4.397 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1 ZINC000001295450 132241432 /nfs/dbraw/zinc/24/14/32/132241432.db2.gz UYASDLSKAHRBJN-ZHZULCJRSA-N 0 0 438.574 4.266 50 10 IICARN O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000001821186 132247030 /nfs/dbraw/zinc/24/70/30/132247030.db2.gz QGSQMNWPOBCBOQ-LDADJPATSA-N 0 0 428.901 4.041 50 10 IICARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1CCN(c2ccccc2F)CC1 ZINC000002309354 132251860 /nfs/dbraw/zinc/25/18/60/132251860.db2.gz DFRQZNOBWGIVBH-OCEACIFDSA-N 0 0 425.464 4.313 50 10 IICARN Cc1cc(/C=C/C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)c(C)n1Cc1ccco1 ZINC000008965596 132298746 /nfs/dbraw/zinc/29/87/46/132298746.db2.gz DWCOQMRSFUWIMS-DHZHZOJOSA-N 0 0 433.552 4.255 50 10 IICARN CCn1c2ccccc2c2sc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2c1=O ZINC000009611108 132323327 /nfs/dbraw/zinc/32/33/27/132323327.db2.gz FKHRFPIASGFWCS-UHFFFAOYSA-N 0 0 447.560 4.207 50 10 IICARN CCN1c2ccccc2/C(=C2/SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)C1=O ZINC000016212790 521730887 /nfs/dbraw/zinc/73/08/87/521730887.db2.gz VBIQQIFNSKPYNX-DQRAZIAOSA-N 0 0 431.561 4.348 50 10 IICARN Cc1cccc(COc2ccc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)cc2)c1 ZINC000020356298 524446396 /nfs/dbraw/zinc/44/63/96/524446396.db2.gz KBDYBBHKGNERQU-BJRGRWSZSA-N 0 0 445.548 4.246 50 10 IICARN C[C@@H](Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)NCc1ccc(N(C)C)cc1 ZINC000065031770 525919141 /nfs/dbraw/zinc/91/91/41/525919141.db2.gz QZBITLQQIIHFBI-GOSISDBHSA-N 0 0 426.520 4.447 50 10 IICARN O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000012360578 526344936 /nfs/dbraw/zinc/34/49/36/526344936.db2.gz PMHUKWKUQNZHKM-UHFFFAOYSA-N 0 0 432.524 4.243 50 10 IICARN O=C(CCC1CCCCC1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000012581739 526406684 /nfs/dbraw/zinc/40/66/84/526406684.db2.gz RQBSFVJUHLOGDI-CPNJWEJPSA-N 0 0 446.594 4.093 50 10 IICARN CCNc1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641881 535521736 /nfs/dbraw/zinc/52/17/36/535521736.db2.gz OFIGUBCMJWCESG-UHFFFAOYSA-N 0 0 425.492 4.193 50 10 IICARN CN1CCCc2cc([C@H](CNC(=O)c3ccc4ccccc4c3)N3CCOCC3)ccc21 ZINC000013008358 536397590 /nfs/dbraw/zinc/39/75/90/536397590.db2.gz BIVAUHQYASWDJL-SANMLTNESA-N 0 0 429.564 4.026 50 10 IICARN COc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009130274 536661957 /nfs/dbraw/zinc/66/19/57/536661957.db2.gz BFJWJHUZENUEOJ-RUZDIDTESA-N 0 0 429.520 4.191 50 10 IICARN COC(=O)c1c(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938446 555586217 /nfs/dbraw/zinc/58/62/17/555586217.db2.gz GLNQEKZUWJURTI-DIFFPNOSSA-N 0 0 441.553 4.038 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)S1 ZINC000001132162 555645096 /nfs/dbraw/zinc/64/50/96/555645096.db2.gz RBSQBOICCBDZBV-MFOYZWKCSA-N 0 0 449.301 4.274 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccccc1 ZINC000001183410 555673080 /nfs/dbraw/zinc/67/30/80/555673080.db2.gz CSKMFDRBUYGIMX-JXAWBTAJSA-N 0 0 430.982 4.290 50 10 IICARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1 ZINC000001218697 555685098 /nfs/dbraw/zinc/68/50/98/555685098.db2.gz IQPIPMYNJJYNLZ-AQTBWJFISA-N 0 0 430.526 4.454 50 10 IICARN O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(c2ccc(F)cc2)C1=O ZINC000002284686 555765507 /nfs/dbraw/zinc/76/55/07/555765507.db2.gz QMGSECOVWREYHQ-YPKPFQOOSA-N 0 0 435.299 4.316 50 10 IICARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1C ZINC000008399292 556165343 /nfs/dbraw/zinc/16/53/43/556165343.db2.gz XYSPQEWXKRYRJV-HYARGMPZSA-N 0 0 442.519 4.242 50 10 IICARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000009323602 556281377 /nfs/dbraw/zinc/28/13/77/556281377.db2.gz IOJWFASFEASWMA-HYARGMPZSA-N 0 0 434.540 4.450 50 10 IICARN Cc1nnc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)s1 ZINC000009472092 556293663 /nfs/dbraw/zinc/29/36/63/556293663.db2.gz XXADEZMEDYPTLS-JLHYYAGUSA-N 0 0 438.625 4.308 50 10 IICARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000013802031 556310874 /nfs/dbraw/zinc/31/08/74/556310874.db2.gz GOABSKCSCXLUFF-ODLFYWEKSA-N 0 0 440.546 4.344 50 10 IICARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013915146 556332216 /nfs/dbraw/zinc/33/22/16/556332216.db2.gz UVDOZLLCUFYVNR-XDHOZWIPSA-N 0 0 442.562 4.242 50 10 IICARN COc1ccccc1N1C(=O)CN(c2cccc(C)c2C)C(=O)[C@@H]1c1ccc(N(C)C)cc1 ZINC000015412211 556524874 /nfs/dbraw/zinc/52/48/74/556524874.db2.gz LGDOGIUVEKTDQW-SANMLTNESA-N 0 0 443.547 4.499 50 10 IICARN COc1ccccc1N1CC(=O)N(c2ccc(C)c(C)c2)[C@@H](c2ccc(N(C)C)cc2)C1=O ZINC000015412725 556525401 /nfs/dbraw/zinc/52/54/01/556525401.db2.gz WNGBJPWHXDGAJZ-SANMLTNESA-N 0 0 443.547 4.499 50 10 IICARN O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000058246131 556775236 /nfs/dbraw/zinc/77/52/36/556775236.db2.gz YJLKMHQXGMSVDY-FCHUYYIVSA-N 0 0 426.513 4.163 50 10 IICARN CC[C@@H](C)N1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000002695335 556797465 /nfs/dbraw/zinc/79/74/65/556797465.db2.gz LWLCPRBMYDXTQZ-WMUVVQJISA-N 0 0 425.373 4.186 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000003270132 556807668 /nfs/dbraw/zinc/80/76/68/556807668.db2.gz AEFNKWSSZZWSMF-AREMUKBSSA-N 0 0 445.494 4.200 50 10 IICARN CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCN(C(=O)OCC)CC1)c([O-])c1ccccc21 ZINC000019901762 556942073 /nfs/dbraw/zinc/94/20/73/556942073.db2.gz ATHDXGIEWLVIJY-UHFFFAOYSA-N 0 0 440.496 4.051 50 10 IICARN CC(C)(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCc3cccnc3)C2=O)cc1 ZINC000019927813 556945821 /nfs/dbraw/zinc/94/58/21/556945821.db2.gz BXCALKMSDBJJML-UYRXBGFRSA-N 0 0 439.606 4.287 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000020356537 557010444 /nfs/dbraw/zinc/01/04/44/557010444.db2.gz IELAWQUWLWXPHU-BJRGRWSZSA-N 0 0 446.580 4.216 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000020356367 557010472 /nfs/dbraw/zinc/01/04/72/557010472.db2.gz UZKANGKYCYACJP-NHOPXOSBSA-N 0 0 446.580 4.383 50 10 IICARN COc1ccc(Cn2c3c(c4ccc(OC)c(OC)c4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000604406263 557239646 /nfs/dbraw/zinc/23/96/46/557239646.db2.gz ZQSROCTXUDNUEK-UHFFFAOYSA-N 0 0 427.456 4.287 50 10 biogenic IICARN COc1cc(C=C2SC(=S)N(c3cccc(C(C)=O)c3)C2=O)cc(OC)c1OC ZINC000027530332 557263684 /nfs/dbraw/zinc/26/36/84/557263684.db2.gz ZYIOXNXNSTUCKI-VCHYOVAHSA-N 0 0 429.519 4.321 50 10 IICARN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNCc2cccnc2)cc1 ZINC000101326164 557291424 /nfs/dbraw/zinc/29/14/24/557291424.db2.gz CVENUGUFIVTVBU-XDJHFCHBSA-N 0 0 441.516 4.125 50 10 IICARN CCC[C@H](C)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023331677 557343833 /nfs/dbraw/zinc/34/38/33/557343833.db2.gz KTICFEHITJXTMS-IBGZPJMESA-N 0 0 432.568 4.488 50 10 IICARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c(C)c1 ZINC000102708915 557367641 /nfs/dbraw/zinc/36/76/41/557367641.db2.gz OXOJCPIGDKKQKH-CCDWMCETSA-N 0 0 441.531 4.421 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)/C=C\c3c(Cl)nc4sccn34)cc2F)C[C@@H](C)O1 ZINC000102712519 557374135 /nfs/dbraw/zinc/37/41/35/557374135.db2.gz KAVYDEKLLYAIHM-HLMASZERSA-N 0 0 448.951 4.132 50 10 IICARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c1 ZINC000102715625 557374950 /nfs/dbraw/zinc/37/49/50/557374950.db2.gz VVTKWUUSERNDRC-RBZQAINGSA-N 0 0 427.504 4.112 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)N3CCC[C@@H]3c3ccc(O)cc3)cc2F)C[C@@H](C)O1 ZINC000225854113 557785474 /nfs/dbraw/zinc/78/54/74/557785474.db2.gz RTKPWBCKJZNRFU-DRSNIGMVSA-N 0 0 427.520 4.192 50 10 IICARN COc1ccc([C@H](NC(=O)Cc2ccccc2)c2ccc3cccnc3c2O)cc1OC ZINC000000855589 557831200 /nfs/dbraw/zinc/83/12/00/557831200.db2.gz VDNADKRFAFQSPT-DEOSSOPVSA-N 0 0 428.488 4.406 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)N3CCC[C@H]3c3ccc(O)cc3)cc2F)C[C@@H](C)O1 ZINC000241776901 557846795 /nfs/dbraw/zinc/84/67/95/557846795.db2.gz RTKPWBCKJZNRFU-YVHKJVDXSA-N 0 0 427.520 4.192 50 10 IICARN CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC ZINC000001145764 562920669 /nfs/dbraw/zinc/92/06/69/562920669.db2.gz RKKFQJXGAQWHBZ-LICLKQGHSA-N 0 0 428.872 4.097 50 10 in-vitro IICARN Cn1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000002393095 562927294 /nfs/dbraw/zinc/92/72/94/562927294.db2.gz DFPQXESXYUVJLH-YVLHZVERSA-N 0 0 427.938 4.378 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000001161589 568664231 /nfs/dbraw/zinc/66/42/31/568664231.db2.gz ZWHYQHXWFCPQKZ-PXNMLYILSA-N 0 0 431.366 4.311 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1ccccc1Br ZINC000001250126 568774858 /nfs/dbraw/zinc/77/48/58/568774858.db2.gz XZFWNQDHYHKFMF-ZROIWOOFSA-N 0 0 437.315 4.134 50 10 IICARN CCOC(=O)c1sc(NC(=O)C(=O)c2cc(C)n(-c3ccc(C)cc3C)c2C)nc1C ZINC000015673789 568803497 /nfs/dbraw/zinc/80/34/97/568803497.db2.gz OYIUNWTXWNRBDO-UHFFFAOYSA-N 0 0 439.537 4.474 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(OC)c1 ZINC000001450824 568818070 /nfs/dbraw/zinc/81/80/70/568818070.db2.gz ZCOMHGGFCGFOJS-NDENLUEZSA-N 0 0 445.562 4.165 50 10 IICARN COc1cc(/C=C2/C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)ccc1O ZINC000089259516 568887350 /nfs/dbraw/zinc/88/73/50/568887350.db2.gz MPSLUNHOTNFKEK-GHNOHMOLSA-N 0 0 436.537 4.236 50 10 IICARN CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)s1 ZINC000001806889 568908717 /nfs/dbraw/zinc/90/87/17/568908717.db2.gz LRUYEYPEMVNNJG-OWBHPGMISA-N 0 0 432.596 4.111 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000064775589 568954726 /nfs/dbraw/zinc/95/47/26/568954726.db2.gz UPGAWQMIJZZZCO-IBGZPJMESA-N 0 0 443.931 4.224 50 10 biogenic IICARN COc1ccc(-c2noc(-c3ccc(N4CCN(c5ccc(OC)cc5)CC4)nc3)n2)cc1 ZINC000065097858 569104029 /nfs/dbraw/zinc/10/40/29/569104029.db2.gz GERDMMZZBXOMNO-UHFFFAOYSA-N 0 0 443.507 4.142 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(Cl)cc4)cs3)CC2)cc1 ZINC000065211518 569116483 /nfs/dbraw/zinc/11/64/83/569116483.db2.gz HOYXFIBEOZPTBV-UHFFFAOYSA-N 0 0 442.972 4.062 50 10 IICARN O=C(c1cc2c(cccc2Br)[nH]1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000170630627 569148757 /nfs/dbraw/zinc/14/87/57/569148757.db2.gz LSIDZVZAGVRPOR-HNNXBMFYSA-N 0 0 429.314 4.457 50 10 IICARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016890246 569165358 /nfs/dbraw/zinc/16/53/58/569165358.db2.gz IHPZFENKKAZOAP-QKIOLIMFSA-N 0 0 425.491 4.087 50 10 IICARN Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000017026507 569171133 /nfs/dbraw/zinc/17/11/33/569171133.db2.gz NHTYOULLGQNBTG-RUZDIDTESA-N 0 0 449.620 4.452 50 10 IICARN Cc1cc2nc3sc(=Cc4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c(=O)n3c2cc1C ZINC000252668058 569209691 /nfs/dbraw/zinc/20/96/91/569209691.db2.gz DUCBGKXNPZMMAP-UHFFFAOYSA-N 0 0 448.548 4.218 50 10 IICARN COC(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000002448787 569304601 /nfs/dbraw/zinc/30/46/01/569304601.db2.gz RFAJRKWQTJNEBK-VXNXHJTFSA-N 0 0 435.479 4.293 50 10 IICARN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069328 569333252 /nfs/dbraw/zinc/33/32/52/569333252.db2.gz GDRSKIHXMKXIFJ-ZFGGDYGUSA-N 0 0 434.879 4.487 50 10 IICARN Cc1cc(C(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002636602 569413066 /nfs/dbraw/zinc/41/30/66/569413066.db2.gz XRRPWZYLEOUEFT-HXUWFJFHSA-N 0 0 438.307 4.175 50 10 IICARN Cc1cc(C(=O)COn2nnc3ccc(C(F)(F)F)cc32)c(C)n1-c1ccc(F)cc1 ZINC000002662766 569416286 /nfs/dbraw/zinc/41/62/86/569416286.db2.gz SIDYEZYFZRAXTB-UHFFFAOYSA-N 0 0 432.377 4.308 50 10 IICARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O ZINC000008396016 569463237 /nfs/dbraw/zinc/46/32/37/569463237.db2.gz LCFYVNGMIUSPIA-UOEVCUDDSA-N 0 0 441.553 4.148 50 10 IICARN COc1ccc(N2CCN(c3nc4c(-c5ccccc5)nnn4c4ccccc43)CC2)cc1 ZINC000067263336 569466671 /nfs/dbraw/zinc/46/66/71/569466671.db2.gz TXDHKSCNLJXBSU-UHFFFAOYSA-N 0 0 436.519 4.280 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000008766487 569474786 /nfs/dbraw/zinc/47/47/86/569474786.db2.gz YRSFZWTVVRFCKN-GTKUIMRKSA-N 0 0 431.443 4.335 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1-c1ccccc1 ZINC000008897534 569483907 /nfs/dbraw/zinc/48/39/07/569483907.db2.gz IWGKOHRECHRLNZ-MHZLTWQESA-N 0 0 441.531 4.233 50 10 IICARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCc1cccc(Cl)c1 ZINC000008951931 569489939 /nfs/dbraw/zinc/48/99/39/569489939.db2.gz YFYGUQPHEGPDPG-ODLFYWEKSA-N 0 0 430.913 4.424 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4cccc(F)c4)[C@H]3C2)cc1 ZINC000245279579 569502016 /nfs/dbraw/zinc/50/20/16/569502016.db2.gz IVXDRHJUAOJLMH-AZGAKELHSA-N 0 0 445.538 4.018 50 10 IICARN CCOc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(SC)SC4=NC3=O)c2C)cc1 ZINC000009209782 569511565 /nfs/dbraw/zinc/51/15/65/569511565.db2.gz NBQNJUKYYYQTGI-WBIXSPHCSA-N 0 0 439.566 4.433 50 10 IICARN CN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)NC1=S ZINC000009295902 569520433 /nfs/dbraw/zinc/52/04/33/569520433.db2.gz SJASCKZHVAIXFJ-DHDCSXOGSA-N 0 0 437.746 4.369 50 10 IICARN C[C@H](C(=O)Nc1ccc2oc(=O)ccc2c1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009348712 569524548 /nfs/dbraw/zinc/52/45/48/569524548.db2.gz JHZHTICGCAJFBX-FFCYNSPCSA-N 0 0 442.543 4.083 50 10 IICARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000041076303 569526388 /nfs/dbraw/zinc/52/63/88/569526388.db2.gz OHDHXBBINAYSEH-RRHMFZOISA-N 0 0 435.406 4.415 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009469388 569538802 /nfs/dbraw/zinc/53/88/02/569538802.db2.gz WAYPTTJCXOTJDQ-HHHXNRCGSA-N 0 0 441.531 4.287 50 10 IICARN COc1ccc(-n2c(C)cc(CNS(=O)(=O)c3ccc(OC)c(Cl)c3)c2C)cc1 ZINC000009527515 569544639 /nfs/dbraw/zinc/54/46/39/569544639.db2.gz OOSYLMRRZDWANQ-UHFFFAOYSA-N 0 0 434.945 4.243 50 10 IICARN CCSc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)s1 ZINC000009545031 569546105 /nfs/dbraw/zinc/54/61/05/569546105.db2.gz OPSHUKWUJVJMQM-UHFFFAOYSA-N 0 0 441.559 4.156 50 10 IICARN CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)cc1 ZINC000009704308 569561437 /nfs/dbraw/zinc/56/14/37/569561437.db2.gz XRTKJDKKVIEROP-QGZVFWFLSA-N 0 0 436.508 4.092 50 10 IICARN COC(=O)CCCCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S ZINC000006148763 193885157 /nfs/dbraw/zinc/88/51/57/193885157.db2.gz PCNPYVOBEAMRQT-SDNWHVSQSA-N 0 0 428.373 4.384 50 10 IICARN COc1ccc(N2CCN(C(=O)c3[nH]c4ccc(Br)cc4c3C)CC2)cc1 ZINC000009129608 132305717 /nfs/dbraw/zinc/30/57/17/132305717.db2.gz JEVOETHHNQEUSE-UHFFFAOYSA-N 0 0 428.330 4.210 50 10 IICARN Cc1ccc(OCc2nc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)cs2)cc1 ZINC000010907838 132336644 /nfs/dbraw/zinc/33/66/44/132336644.db2.gz LYQLGJRUGIBZGE-UHFFFAOYSA-N 0 0 437.565 4.139 50 10 IICARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccccc4)c3)C2=N)S1 ZINC000012382045 519559200 /nfs/dbraw/zinc/55/92/00/519559200.db2.gz UILJCMZUADJGLZ-FBIWUZAXSA-N 0 0 434.521 4.420 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3cn(CCOc4ccc(C)cc4)c4ccccc34)C(=N)N2O1 ZINC000020236015 520854629 /nfs/dbraw/zinc/85/46/29/520854629.db2.gz MFWCPHPZOWCEER-UDYULTBOSA-N 0 0 426.476 4.479 50 10 IICARN CCOc1ccc2ccccc2c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022664764 521297046 /nfs/dbraw/zinc/29/70/46/521297046.db2.gz MWXIZNVJLIHFSW-DEOSSOPVSA-N 0 0 447.579 4.108 50 10 IICARN CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)c1 ZINC000012625441 521429509 /nfs/dbraw/zinc/42/95/09/521429509.db2.gz UGAFYLXMIMMGMR-UHFFFAOYSA-N 0 0 440.540 4.116 50 10 IICARN CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3nccnc3Sc3ccccc3)C2)cc1 ZINC000033168873 522201957 /nfs/dbraw/zinc/20/19/57/522201957.db2.gz UVKDVJJWDGYVHF-FQEVSTJZSA-N 0 0 447.608 4.227 50 10 IICARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C ZINC000012445299 522865569 /nfs/dbraw/zinc/86/55/69/522865569.db2.gz IHHLMAHPYOQRDU-KYYPIKSYSA-N 0 0 438.499 4.085 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccco5)SC4=NC3=O)c2C)cc1 ZINC000022310399 523312547 /nfs/dbraw/zinc/31/25/47/523312547.db2.gz BVRSXVUJSRJPBH-FZAWDKCWSA-N 0 0 445.504 4.363 50 10 IICARN CN1CCc2cc([C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)N3CCOCC3)ccc21 ZINC000022733503 523999527 /nfs/dbraw/zinc/99/95/27/523999527.db2.gz ZMRWNHWTYSXNOR-MHZLTWQESA-N 0 0 441.575 4.149 50 10 IICARN CCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000016837458 524014484 /nfs/dbraw/zinc/01/44/84/524014484.db2.gz WKWBVXIEAAWKQZ-AREMUKBSSA-N 0 0 449.620 4.397 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cccc(-c4nc(-c5ccccc5)no4)c3)CC2)cc1 ZINC000021707703 524420768 /nfs/dbraw/zinc/42/07/68/524420768.db2.gz MSJGXFYVZYQKJB-UHFFFAOYSA-N 0 0 440.503 4.375 50 10 IICARN COc1ccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)N2CCOCC2)cc1 ZINC000020650278 525380959 /nfs/dbraw/zinc/38/09/59/525380959.db2.gz XUTKTGHCVGGBNI-XMMPIXPASA-N 0 0 431.488 4.390 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(C(N)=O)cc2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000023045435 526212244 /nfs/dbraw/zinc/21/22/44/526212244.db2.gz ILGASSNEZIHNHK-UHFFFAOYSA-N 0 0 444.409 4.252 50 10 IICARN Cc1cc(C(=O)COc2c(CO)cc(F)cc2CO)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012522366 526213407 /nfs/dbraw/zinc/21/34/07/526213407.db2.gz RSWPPYWFVLHFKZ-UHFFFAOYSA-N 0 0 449.425 4.081 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/C3=Cc4ccccc4OC3)SC2=S)cc1OC ZINC000001150251 555656151 /nfs/dbraw/zinc/65/61/51/555656151.db2.gz CJOHYSIJRUMTIS-BKUYFWCQSA-N 0 0 439.558 4.467 50 10 IICARN COCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000002688813 555798964 /nfs/dbraw/zinc/79/89/64/555798964.db2.gz MXQDPDKZTZOKGI-ZCXUNETKSA-N 0 0 444.965 4.105 50 10 IICARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1 ZINC000004507879 555998703 /nfs/dbraw/zinc/99/87/03/555998703.db2.gz IHXKYZFXHUHUNR-QGOAFFKASA-N 0 0 430.526 4.454 50 10 IICARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C1=O ZINC000006378715 556085888 /nfs/dbraw/zinc/08/58/88/556085888.db2.gz UBLUEFMPLUDSER-CAOOACKPSA-N 0 0 436.892 4.486 50 10 IICARN O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn21)c1ccc(O)c(O)c1 ZINC000002968999 556151922 /nfs/dbraw/zinc/15/19/22/556151922.db2.gz UQZSQAVVUYADSW-UHFFFAOYSA-N 0 0 428.473 4.331 50 10 IICARN CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc(O)c3C(=O)[C@@H]12 ZINC000008445493 556179847 /nfs/dbraw/zinc/17/98/47/556179847.db2.gz RHXQREPTELGYAS-URZXTNSESA-N 0 0 434.444 4.084 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)c2C)cc1 ZINC000009264566 556270491 /nfs/dbraw/zinc/27/04/91/556270491.db2.gz SOBMVVXNTCPYJK-OEAKJJBVSA-N 0 0 443.503 4.282 50 10 IICARN COc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c(OC)c1 ZINC000015636033 556539257 /nfs/dbraw/zinc/53/92/57/556539257.db2.gz AWXNYLOIODYDGG-STZFKDTASA-N 0 0 429.432 4.447 50 10 IICARN COc1ccccc1OCCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000015857358 556558009 /nfs/dbraw/zinc/55/80/09/556558009.db2.gz SNRBKDBJZXJHBA-XSFVSMFZSA-N 0 0 445.562 4.383 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cc(C)nc4ccc(Br)cc43)CC2)cc1 ZINC000032961473 556572445 /nfs/dbraw/zinc/57/24/45/556572445.db2.gz HOHXHICUFUSZTR-UHFFFAOYSA-N 0 0 440.341 4.277 50 10 IICARN CC(C)C1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)C2=N)S1 ZINC000032964384 556586870 /nfs/dbraw/zinc/58/68/70/556586870.db2.gz GKYPNKLDWOHAGF-KBFOAYOGSA-N 0 0 442.888 4.314 50 10 IICARN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[NH+]3CCCCC3)c(=O)oc21 ZINC000011865128 556665038 /nfs/dbraw/zinc/66/50/38/556665038.db2.gz MZSYBLIOFZAAGT-UHFFFAOYSA-N 0 0 433.460 4.267 50 10 IICARN Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(C)n1-c1ccccc1F ZINC000058411442 556786276 /nfs/dbraw/zinc/78/62/76/556786276.db2.gz YKCMAAPJWXXEQB-UHFFFAOYSA-N 0 0 427.501 4.025 50 10 IICARN CN(C)c1ccc(CNC(=O)CCCc2nc3cccnc3n2Cc2ccccc2)cc1 ZINC000033072579 556852301 /nfs/dbraw/zinc/85/23/01/556852301.db2.gz UIDZNYQSBZSNCT-UHFFFAOYSA-N 0 0 427.552 4.185 50 10 IICARN CCN(CC)c1ccc(/C=c2/sc3nc(-c4cccc5ccccc54)nn3c2=O)cc1 ZINC000033168342 556880661 /nfs/dbraw/zinc/88/06/61/556880661.db2.gz LKTVLPWSWKEIJK-CJLVFECKSA-N 0 0 426.545 4.365 50 10 IICARN CCN(CC)c1ccc([C@@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000019927039 556945279 /nfs/dbraw/zinc/94/52/79/556945279.db2.gz MJSXLZIHHJRQNB-DEOSSOPVSA-N 0 0 436.581 4.109 50 10 IICARN C/C(NCC(C)C)=C1\C(C)=NN(c2ccc(Br)cc2Br)C1=O ZINC000100043254 557213838 /nfs/dbraw/zinc/21/38/38/557213838.db2.gz YXWZYFCOKJMTNJ-GDNBJRDFSA-N 0 0 429.156 4.454 50 10 IICARN CCCCCCOc1ccccc1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000026458781 557241651 /nfs/dbraw/zinc/24/16/51/557241651.db2.gz BDABQPPRZAPDNE-HZGBGQKMSA-N 0 0 439.624 4.034 50 10 IICARN COc1ccc2c3c(n(Cc4nc5ccccc5[nH]4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404210 557246905 /nfs/dbraw/zinc/24/69/05/557246905.db2.gz LKIIZTSBRIZGKT-UHFFFAOYSA-N 0 0 437.455 4.155 50 10 biogenic IICARN COc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C(C)(C)C)cc(OC)c1OC ZINC000100302660 557257144 /nfs/dbraw/zinc/25/71/44/557257144.db2.gz YRGMJAJXLWWQGE-BOPFTXTBSA-N 0 0 439.468 4.453 50 10 IICARN Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=[NH+]C1=C2C(=O)c3ccccc3C(=O)C2CC=C1 ZINC000101128759 557261355 /nfs/dbraw/zinc/26/13/55/557261355.db2.gz AAUDKFJWTSXTGY-KLLAKBQWSA-N 0 0 437.499 4.265 50 10 IICARN COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNCc2ccccn2)cc1 ZINC000100795452 557276445 /nfs/dbraw/zinc/27/64/45/557276445.db2.gz REFYQLXNPRJQQI-XDJHFCHBSA-N 0 0 441.516 4.125 50 10 IICARN CCC(=O)N1[C@@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000103088993 557312687 /nfs/dbraw/zinc/31/26/87/557312687.db2.gz WOCGICRUBPNGLD-YADARESESA-N 0 0 443.613 4.171 50 10 IICARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102711931 557374103 /nfs/dbraw/zinc/37/41/03/557374103.db2.gz SUZLDVKKXHHIIA-KMDXXIMOSA-N 0 0 427.504 4.112 50 10 IICARN COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(OC)c1OC ZINC000100540939 557454247 /nfs/dbraw/zinc/45/42/47/557454247.db2.gz DJJORHKATGMRML-CXUHLZMHSA-N 0 0 431.286 4.281 50 10 IICARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000008608868 562957553 /nfs/dbraw/zinc/95/75/53/562957553.db2.gz OIDIJGRMYFOTLP-RUZDIDTESA-N 0 0 435.593 4.143 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)c1cccnc1 ZINC000001242724 568774708 /nfs/dbraw/zinc/77/47/08/568774708.db2.gz WDUVHTZGHXGWNJ-MOSHPQCFSA-N 0 0 447.541 4.207 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3O)C2=O)cc1 ZINC000001298827 568778546 /nfs/dbraw/zinc/77/85/46/568778546.db2.gz SCYQZWFWWYTENA-QGOAFFKASA-N 0 0 428.535 4.021 50 10 IICARN COc1ccc(N2CCCN(CC(=O)N3CC[C@@H](C)Sc4ccccc43)CC2)cc1 ZINC000084700062 568800005 /nfs/dbraw/zinc/80/00/05/568800005.db2.gz XAAJGWOZEHAFDJ-LJQANCHMSA-N 0 0 425.598 4.125 50 10 IICARN NS(=O)(=O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 ZINC000239302907 568911101 /nfs/dbraw/zinc/91/11/01/568911101.db2.gz FUJFNZKSUFSRDU-SLEIARFRSA-N 0 0 449.532 4.137 50 10 IICARN COc1cccc([C@H]2OC(c3cc(Br)ccc3OC(C)C)=NN2C(C)=O)c1O ZINC000064567425 568933512 /nfs/dbraw/zinc/93/35/12/568933512.db2.gz FOSHXEXPELFQTL-HXUWFJFHSA-N 0 0 449.301 4.190 50 10 IICARN COc1ccc(N2CCN(c3nc4cc(C)c(C)cc4nc3C(=O)OC(C)C)CC2)cc1 ZINC000064690592 568944172 /nfs/dbraw/zinc/94/41/72/568944172.db2.gz LQIUJVOBPQVBTF-UHFFFAOYSA-N 0 0 434.540 4.147 50 10 IICARN CN(C)c1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1 ZINC000065136475 569110262 /nfs/dbraw/zinc/11/02/62/569110262.db2.gz KWMNSUZGOHDREV-IBGZPJMESA-N 0 0 426.536 4.232 50 10 IICARN c1ccc2c(c1)c(NCc1ccc(N3CCOCC3)cc1)nnc2-c1nc(C2CC2)no1 ZINC000065258308 569124356 /nfs/dbraw/zinc/12/43/56/569124356.db2.gz ISPBNWJLVIBRRW-UHFFFAOYSA-N 0 0 428.496 4.006 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@@H](c1ccccc1O)N2 ZINC000065297905 569131834 /nfs/dbraw/zinc/13/18/34/569131834.db2.gz OUBNMWSWVYDQIG-QFIPXVFZSA-N 0 0 437.540 4.263 50 10 biogenic IICARN CN(C)c1ccc(CNC(=O)Cc2c3[nH]cccc-3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC000065307567 569132398 /nfs/dbraw/zinc/13/23/98/569132398.db2.gz AOHISTNLXQPTST-OAQYLSRUSA-N 0 0 434.927 4.209 50 10 IICARN Cc1cc(-c2csc(-c3ccc(O)cc3)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000016940698 569166909 /nfs/dbraw/zinc/16/69/09/569166909.db2.gz AEUNDFUZSKNWHT-UHFFFAOYSA-N 0 0 425.535 4.238 50 10 IICARN Cc1cccc(OCCOCCOc2ccccc2/C=C2\SC(=S)N(C)C2=O)c1 ZINC000027531638 569266161 /nfs/dbraw/zinc/26/61/61/569266161.db2.gz AMSYMXZKQHJRNO-HKWRFOASSA-N 0 0 429.563 4.300 50 10 IICARN CN(C(=O)c1cccc(C(=O)NCc2cc(Br)ccc2O)c1)c1ccccc1 ZINC000253418133 569266561 /nfs/dbraw/zinc/26/65/61/569266561.db2.gz JXGJBAFROPPMSJ-UHFFFAOYSA-N 0 0 439.309 4.361 50 10 IICARN CN(C)c1ccc(/C=C2\SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 ZINC000002293699 569268172 /nfs/dbraw/zinc/26/81/72/569268172.db2.gz ZYBFYKHJPZCCGZ-HKWRFOASSA-N 0 0 426.973 4.199 50 10 IICARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc(OC)c(O)c2)c1 ZINC000020071380 569333671 /nfs/dbraw/zinc/33/36/71/569333671.db2.gz ORUDZAJOEHNUPV-UQBPGWFLSA-N 0 0 448.475 4.366 50 10 IICARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccc(C)cc4)cc3)C(=N)N12 ZINC000020114638 569334829 /nfs/dbraw/zinc/33/48/29/569334829.db2.gz ULJJPJQFVCKCDY-HJMKZUPFSA-N 0 0 436.518 4.154 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3cn(CCOc4ccccc4C)c4ccccc34)C(=N)N2O1 ZINC000020236022 569357394 /nfs/dbraw/zinc/35/73/94/569357394.db2.gz CHXAUDRYORUSKR-YUIYYNKLSA-N 0 0 426.476 4.479 50 10 IICARN CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C ZINC000002634509 569412741 /nfs/dbraw/zinc/41/27/41/569412741.db2.gz SHBXKPIFAGGIDQ-UHFFFAOYSA-N 0 0 438.505 4.022 50 10 IICARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nnc(C)s3)C2=O)cc1 ZINC000002976353 569433671 /nfs/dbraw/zinc/43/36/71/569433671.db2.gz MIHINEJWNCWXET-RVDMUPIBSA-N 0 0 432.596 4.029 50 10 IICARN N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000003005374 569435147 /nfs/dbraw/zinc/43/51/47/569435147.db2.gz RSVGHNGWYBBQRI-VGCFXMIHSA-N 0 0 433.405 4.115 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(C)c(F)c1 ZINC000008726296 569472314 /nfs/dbraw/zinc/47/23/14/569472314.db2.gz QLXBHELFOANFAQ-AREMUKBSSA-N 0 0 445.494 4.118 50 10 IICARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3O)C2=O)c1 ZINC000008819158 569477069 /nfs/dbraw/zinc/47/70/69/569477069.db2.gz JDXTWRUONYLZEP-AQTBWJFISA-N 0 0 428.535 4.021 50 10 IICARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Br)cc2)cc1 ZINC000008845980 569478890 /nfs/dbraw/zinc/47/88/90/569478890.db2.gz FFWYXICMTLHWKI-OAQYLSRUSA-N 0 0 447.373 4.102 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(C)c(Cl)c2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000008872605 569480953 /nfs/dbraw/zinc/48/09/53/569480953.db2.gz NYRSTSRXPPDAQU-WQRHYEAKSA-N 0 0 425.868 4.312 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000008872603 569480962 /nfs/dbraw/zinc/48/09/62/569480962.db2.gz URRGNTSZOLHAEN-BOPFTXTBSA-N 0 0 441.867 4.012 50 10 IICARN COc1ccc(NC(=O)CC2(c3ccc(N(C)C)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000039929820 569481985 /nfs/dbraw/zinc/48/19/85/569481985.db2.gz VZCVKLXKHWZPIR-UHFFFAOYSA-N 0 0 428.488 4.107 50 10 IICARN COCCCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(C(=O)OC)=C1C ZINC000009113721 569502571 /nfs/dbraw/zinc/50/25/71/569502571.db2.gz CIILMWMGZOMODV-BKUYFWCQSA-N 0 0 442.943 4.457 50 10 IICARN COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC1=S ZINC000009223185 569512877 /nfs/dbraw/zinc/51/28/77/569512877.db2.gz AGCZUNRYHIIYNM-RGEXLXHISA-N 0 0 436.562 4.172 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc2nonc21 ZINC000009252889 569516073 /nfs/dbraw/zinc/51/60/73/569516073.db2.gz TXMBCPTUVNTURE-GDNBJRDFSA-N 0 0 444.925 4.106 50 10 IICARN O=C(CSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)NC[C@H]1CCCO1 ZINC000009254677 569516428 /nfs/dbraw/zinc/51/64/28/569516428.db2.gz GBVRWAJVOOMQSV-HXUWFJFHSA-N 0 0 425.529 4.125 50 10 IICARN COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c1C ZINC000009291922 569519957 /nfs/dbraw/zinc/51/99/57/569519957.db2.gz CCNKOJUNOBGSJR-FWWHQILMSA-N 0 0 447.442 4.284 50 10 IICARN CC(C)[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000009348224 569524447 /nfs/dbraw/zinc/52/44/47/569524447.db2.gz DJNVJABGFYWXHZ-XCMFGDQWSA-N 0 0 446.619 4.038 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCc3ccccc32)cc1 ZINC000009529644 569544902 /nfs/dbraw/zinc/54/49/02/569544902.db2.gz FYUUKRNKSCBJKE-QHCPKHFHSA-N 0 0 429.520 4.015 50 10 IICARN Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)c(O)c1 ZINC000010215384 569579206 /nfs/dbraw/zinc/57/92/06/569579206.db2.gz DNRVDJJKJFVXHV-GHTZIAJQSA-N 0 0 438.281 4.498 50 10 IICARN Cc1nc2cc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)ccc2n1-c1ccccc1 ZINC000009968992 132333095 /nfs/dbraw/zinc/33/30/95/132333095.db2.gz QRIPICQZEPMLFS-UHFFFAOYSA-N 0 0 440.547 4.443 50 10 IICARN CC(=O)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccc(C)cc3N21 ZINC000248379865 518211556 /nfs/dbraw/zinc/21/15/56/518211556.db2.gz OFCMPHRWWYSXAE-DSNGMDLFSA-N 0 0 434.495 4.412 50 10 IICARN CCN(CC)C(=O)Oc1cccc2c1C(=O)c1cccc(OC(=O)N(CC)CC)c1C2=O ZINC000012411527 520518704 /nfs/dbraw/zinc/51/87/04/520518704.db2.gz IPDVUCBLLYWMPA-UHFFFAOYSA-N 0 0 438.480 4.143 50 10 IICARN CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OCC ZINC000001416572 520849252 /nfs/dbraw/zinc/84/92/52/520849252.db2.gz FTGHVTVMQUERGB-QGOAFFKASA-N 0 0 428.535 4.030 50 10 IICARN CCOc1ccc2ccccc2c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022664759 521296341 /nfs/dbraw/zinc/29/63/41/521296341.db2.gz MWXIZNVJLIHFSW-XMMPIXPASA-N 0 0 447.579 4.108 50 10 IICARN COc1cc(Br)cc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1O ZINC000012537558 522026947 /nfs/dbraw/zinc/02/69/47/522026947.db2.gz USFVQVOESFJXTL-HNNXBMFYSA-N 0 0 431.208 4.292 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000012631907 523261190 /nfs/dbraw/zinc/26/11/90/523261190.db2.gz RUJJQPDBRMOXPX-JOCHJYFZSA-N 0 0 437.559 4.327 50 10 IICARN Cc1cc(C2=NNC(=NC[C@@H]3CCCO3)SC2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012546808 524604715 /nfs/dbraw/zinc/60/47/15/524604715.db2.gz BBOCPJANZJLSBQ-KRWDZBQOSA-N 0 0 434.512 4.271 50 10 IICARN O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1ccccc1[N+](=O)[O-] ZINC000015799733 526475314 /nfs/dbraw/zinc/47/53/14/526475314.db2.gz MIEXUTLDBYZAGH-LFIBNONCSA-N 0 0 447.925 4.478 50 10 IICARN O=C(/C=C\c1cccc(Cl)c1)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000033504242 527656774 /nfs/dbraw/zinc/65/67/74/527656774.db2.gz FNAKVAVWEOUUNS-FLIBITNWSA-N 0 0 445.858 4.311 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@@H](c3cccs3)CC4=O)CC2)cc1 ZINC000009264495 536701608 /nfs/dbraw/zinc/70/16/08/536701608.db2.gz HHXIEAYWPFHVJC-QGZVFWFLSA-N 0 0 434.565 4.094 50 10 IICARN CC[C@@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001143590 555651572 /nfs/dbraw/zinc/65/15/72/555651572.db2.gz JEMUTZMUJIQXJD-YZYPPFLQSA-N 0 0 446.594 4.188 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(OC)c3)C2=O)cc1 ZINC000001172902 555667926 /nfs/dbraw/zinc/66/79/26/555667926.db2.gz UMSRRDXDACYOMJ-UYRXBGFRSA-N 0 0 442.562 4.324 50 10 IICARN CCCCCCN1c2ccccc2/C(=C2/SC(=S)N(CC(=O)OC(C)C)C2=O)C1=O ZINC000001809495 555717748 /nfs/dbraw/zinc/71/77/48/555717748.db2.gz UHOGSPRSMYMWER-HNENSFHCSA-N 0 0 446.594 4.137 50 10 IICARN COc1cccc(OCCCOc2c(C=C3SC(=S)NC3=O)cccc2OC)c1 ZINC000002882659 555856237 /nfs/dbraw/zinc/85/62/37/555856237.db2.gz MPFOKXBFUYZJBS-LDADJPATSA-N 0 0 431.535 4.041 50 10 IICARN COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)SC1=S ZINC000002980407 555871915 /nfs/dbraw/zinc/87/19/15/555871915.db2.gz DHSCLVVQSZDOAR-UNOMPAQXSA-N 0 0 433.526 4.261 50 10 IICARN CCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1 ZINC000003769640 555946003 /nfs/dbraw/zinc/94/60/03/555946003.db2.gz OQCWSRBXJWOSEO-QGOAFFKASA-N 0 0 428.535 4.030 50 10 IICARN COc1cc(C=C2SC(=S)N(c3cccc(C(C)=O)c3)C2=O)cc(OC)c1OC ZINC000002702125 556122665 /nfs/dbraw/zinc/12/26/65/556122665.db2.gz ZYIOXNXNSTUCKI-ZDLGFXPLSA-N 0 0 429.519 4.321 50 10 IICARN CC[C@@H](C)c1ccc(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1 ZINC000002954897 556150862 /nfs/dbraw/zinc/15/08/62/556150862.db2.gz BCIJTSAVEIBVSM-MRXNPFEDSA-N 0 0 447.560 4.148 50 10 IICARN CCN(CC)c1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1 ZINC000003024561 556157367 /nfs/dbraw/zinc/15/73/67/556157367.db2.gz DBBGTBBVXSHYJG-AQTBWJFISA-N 0 0 446.288 4.482 50 10 IICARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3cc(C)n(-c4cccnc4)c3C)C2=O)nc1C ZINC000009295993 556275268 /nfs/dbraw/zinc/27/52/68/556275268.db2.gz VDZGSHMXBMUTBH-YBFXNURJSA-N 0 0 449.536 4.237 50 10 IICARN COCCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)SC1=S ZINC000009295913 556275286 /nfs/dbraw/zinc/27/52/86/556275286.db2.gz XBAFNMOQXNPNHL-PDGQHHTCSA-N 0 0 430.507 4.021 50 10 IICARN CSc1ccc(C[N@H+](C)Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)cc1 ZINC000032751489 556313501 /nfs/dbraw/zinc/31/35/01/556313501.db2.gz VPNACAAMLRGGSU-UHFFFAOYSA-N 0 0 436.577 4.372 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)S1 ZINC000013895824 556329239 /nfs/dbraw/zinc/32/92/39/556329239.db2.gz JCVBCEDIEHEPCW-YVLHZVERSA-N 0 0 431.311 4.135 50 10 IICARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2ccccc2[N+](=O)[O-])C1=O ZINC000011859679 556368146 /nfs/dbraw/zinc/36/81/46/556368146.db2.gz WSGKQVVMELCKIC-JOEZZVDMSA-N 0 0 439.518 4.381 50 10 IICARN O=C1/C(=C/N2CCN(C/C=C/c3ccccc3)CC2)SC(=S)N1CCc1ccccc1 ZINC000030819330 556506394 /nfs/dbraw/zinc/50/63/94/556506394.db2.gz DDCSDFUIZUSMAW-STZIKMNUSA-N 0 0 449.645 4.262 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)ccc1O ZINC000013510486 556510280 /nfs/dbraw/zinc/51/02/80/556510280.db2.gz KWBHEQRVPLZDLG-HUHIGAQKSA-N 0 0 438.534 4.301 50 10 IICARN COc1cccc2c(O)c([C@@H](c3cc(OC)c(OC)c(OC)c3)N3CCOCC3)ccc12 ZINC000013682076 556557466 /nfs/dbraw/zinc/55/74/66/556557466.db2.gz SSFIEIOTSKJDQZ-HSZRJFAPSA-N 0 0 439.508 4.001 50 10 IICARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1nc(Cl)ccc1Cl ZINC000058356400 556782725 /nfs/dbraw/zinc/78/27/25/556782725.db2.gz IHGFWQSFDXKVDC-UHFFFAOYSA-N 0 0 434.245 4.174 50 10 IICARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)NCCC(C)C)cc43)CC2)cc1 ZINC000065002003 556830610 /nfs/dbraw/zinc/83/06/10/556830610.db2.gz GUFILXDAERLICQ-UHFFFAOYSA-N 0 0 432.568 4.346 50 10 IICARN N=C1/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356266 557010476 /nfs/dbraw/zinc/01/04/76/557010476.db2.gz PBWQRBIKVFZALG-RBRHTRMMSA-N 0 0 449.511 4.077 50 10 IICARN CCN(CC)c1ccc(/C=C2/C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000033333131 557117896 /nfs/dbraw/zinc/11/78/96/557117896.db2.gz QVTDDTQJDFABOJ-LGMDPLHJSA-N 0 0 431.945 4.343 50 10 IICARN COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1 ZINC000016400879 557151176 /nfs/dbraw/zinc/15/11/76/557151176.db2.gz WMVGPHMOBHQLAJ-UHFFFAOYSA-N 0 0 427.508 4.320 50 10 IICARN Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)s1 ZINC000011565594 557201598 /nfs/dbraw/zinc/20/15/98/557201598.db2.gz XMWHCCDUURLXPW-LCYFTJDESA-N 0 0 438.987 4.120 50 10 IICARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\NC(=O)Nc1ccc(C)c(C)c1 ZINC000100148452 557243096 /nfs/dbraw/zinc/24/30/96/557243096.db2.gz UZKJYAPCAWGOGK-WQRHYEAKSA-N 0 0 427.302 4.494 50 10 IICARN COc1ccc2c3c(n(Cc4ccc(N(C)C)cc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405698 557249281 /nfs/dbraw/zinc/24/92/81/557249281.db2.gz UPNLYBDXXBTRIU-UHFFFAOYSA-N 0 0 440.499 4.344 50 10 biogenic IICARN CN(C)c1ccc(/C=C/C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000032904557 557317112 /nfs/dbraw/zinc/31/71/12/557317112.db2.gz OOPVSHBTSVFHKX-JLHYYAGUSA-N 0 0 432.593 4.234 50 10 IICARN CCN(CC)c1ccc(/C=c2/sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1 ZINC000033168229 557326001 /nfs/dbraw/zinc/32/60/01/557326001.db2.gz BKXLPZAXJPWXBT-IFIIVODNSA-N 0 0 436.968 4.369 50 10 IICARN CCCCCNC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023329754 557339713 /nfs/dbraw/zinc/33/97/13/557339713.db2.gz VXFXGWVIJYDCLK-UHFFFAOYSA-N 0 0 432.568 4.490 50 10 IICARN COc1ccc(N2CCN(c3cc(C(=O)NCC(C)(C)C)c4ccccc4n3)CC2)cc1 ZINC000023331749 557343873 /nfs/dbraw/zinc/34/38/73/557343873.db2.gz ROCPYMLBQOBHDK-UHFFFAOYSA-N 0 0 432.568 4.346 50 10 IICARN COc1ccc(/C=C2\C(=O)N(Cc3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000020071700 557514750 /nfs/dbraw/zinc/51/47/50/557514750.db2.gz OLLAVJXXWBDJLV-CJLVFECKSA-N 0 0 428.513 4.439 50 10 IICARN CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000000842986 557802731 /nfs/dbraw/zinc/80/27/31/557802731.db2.gz TZOPYLFGTGECQN-QNGOZBTKSA-N 0 0 435.476 4.139 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3csc4c3CCCC4)C2=O)cc1 ZINC000001405199 562921799 /nfs/dbraw/zinc/92/17/99/562921799.db2.gz HUBOXCPFYXWBJS-YVLHZVERSA-N 0 0 430.576 4.182 50 10 IICARN CC[n+]1ccc(C=C2Sc3ccccc3N2CCCS(=O)(=O)[O-])c2ccccc21 ZINC000006134680 562946228 /nfs/dbraw/zinc/94/62/28/562946228.db2.gz CEWATWAPTVGKAJ-UHFFFAOYSA-O 0 0 427.571 4.336 50 10 IICARN CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3)c2)SC1=S ZINC000001015986 568652124 /nfs/dbraw/zinc/65/21/24/568652124.db2.gz RGADJPKPXRAZEK-WQRHYEAKSA-N 0 0 430.507 4.404 50 10 IICARN COc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1OC(C)=O ZINC000001065143 568655993 /nfs/dbraw/zinc/65/59/93/568655993.db2.gz UDNTWTOSTVIYAP-RQZCQDPDSA-N 0 0 433.482 4.174 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000001161845 568664600 /nfs/dbraw/zinc/66/46/00/568664600.db2.gz JTORMBMAMZVOOP-YBEGLDIGSA-N 0 0 432.354 4.491 50 10 IICARN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc(O)c(O)c2)cc1 ZINC000085875819 568838161 /nfs/dbraw/zinc/83/81/61/568838161.db2.gz LREVLNVNFHRZTI-OAHLLOKOSA-N 0 0 446.411 4.026 50 10 biogenic IICARN COc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3ccccc3O)N2)cc1OC ZINC000053363255 568866571 /nfs/dbraw/zinc/86/65/71/568866571.db2.gz CLEAOMNBWGEQGZ-KBMIEXCESA-N 0 0 432.476 4.361 50 10 IICARN CN(C)c1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 ZINC000036092154 568950686 /nfs/dbraw/zinc/95/06/86/568950686.db2.gz ZYBFYKHJPZCCGZ-HMMYKYKNSA-N 0 0 426.973 4.199 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)CC(C)(C)C)C(C)C)c(OS(=O)(=O)CC)c1 ZINC000006710977 568960622 /nfs/dbraw/zinc/96/06/22/568960622.db2.gz WLWRTGOBRBEYSD-UHFFFAOYSA-N 0 0 426.623 4.435 50 10 IICARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+]C1CCN(Cc2ccccc2)CC1 ZINC000006764241 568978740 /nfs/dbraw/zinc/97/87/40/568978740.db2.gz ZEUVWHYTAZCREM-UHFFFAOYSA-N 0 0 426.944 4.469 50 10 IICARN COC(=O)C1=CN(c2ccc(OCc3ccccc3)cc2)c2cc(F)ccc2S1(=O)=O ZINC000064979196 569078217 /nfs/dbraw/zinc/07/82/17/569078217.db2.gz FMDDSCFIMKFKJD-UHFFFAOYSA-N 0 0 439.464 4.345 50 10 IICARN COCCC[N@@H+](Cc1cc2c(C)cc(=O)oc2c(C)c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730251 569125858 /nfs/dbraw/zinc/12/58/58/569125858.db2.gz BHCZOCAGPZUNOC-NZQKXSOJSA-N 0 0 442.600 4.218 50 10 biogenic IICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000016914574 569166065 /nfs/dbraw/zinc/16/60/65/569166065.db2.gz VGIYBODFFUQMBJ-AREMUKBSSA-N 0 0 446.570 4.185 50 10 IICARN Cc1cccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000017135494 569174408 /nfs/dbraw/zinc/17/44/08/569174408.db2.gz UQIOKDNLAIATCS-RUZDIDTESA-N 0 0 435.593 4.143 50 10 IICARN CCCN1C(=O)/C(=C2\SC(=S)N(C(C)C)C2=O)c2cc(Br)ccc21 ZINC000002695305 569180913 /nfs/dbraw/zinc/18/09/13/569180913.db2.gz WRSRNZPGHFNNOW-YPKPFQOOSA-N 0 0 425.373 4.186 50 10 IICARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000002258043 569215293 /nfs/dbraw/zinc/21/52/93/569215293.db2.gz LRCPGRFVERWDAJ-FBKCMUNRSA-N 0 0 430.599 4.071 50 10 IICARN Cc1cc(C(=O)COC(=O)[C@@H](C)NC(=O)c2cccc(C)c2)c(C)n1-c1ccc(F)cc1 ZINC000013069331 569308867 /nfs/dbraw/zinc/30/88/67/569308867.db2.gz WPYKIZQUKQIAHQ-QGZVFWFLSA-N 0 0 436.483 4.086 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000013940096 569321266 /nfs/dbraw/zinc/32/12/66/569321266.db2.gz WTJWZOJBNPGHHG-BOPFTXTBSA-N 0 0 443.883 4.243 50 10 IICARN COc1ccc(C(=O)Nc2cc(N3CCn4c(nc5ccccc54)C3)ccc2OC)cc1 ZINC000019855473 569330564 /nfs/dbraw/zinc/33/05/64/569330564.db2.gz XWUFHNXKZNVABV-UHFFFAOYSA-N 0 0 428.492 4.326 50 10 IICARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4cccc(C)c4)cc3)C(=N)N12 ZINC000020114636 569334808 /nfs/dbraw/zinc/33/48/08/569334808.db2.gz JNCFNFKPXOHTLB-HJMKZUPFSA-N 0 0 436.518 4.154 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OC(=O)c1ccccc1 ZINC000020236649 569357357 /nfs/dbraw/zinc/35/73/57/569357357.db2.gz DJXQZCQXYUXKAZ-WLNNWNTISA-N 0 0 437.839 4.018 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1cc(C)ccc1C ZINC000020236205 569357392 /nfs/dbraw/zinc/35/73/92/569357392.db2.gz YSUFZPDENMSAMP-SEOKDCOXSA-N 0 0 447.491 4.220 50 10 IICARN CCOC(=O)c1ccccc1NCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000096576525 569401480 /nfs/dbraw/zinc/40/14/80/569401480.db2.gz FOQVWSCHUZBFGN-BOPFTXTBSA-N 0 0 443.506 4.042 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002647294 569414338 /nfs/dbraw/zinc/41/43/38/569414338.db2.gz LZIQWVUWFSFFHW-VWLOTQADSA-N 0 0 447.922 4.324 50 10 IICARN COc1ccc(N2CCN([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000057548207 569439593 /nfs/dbraw/zinc/43/95/93/569439593.db2.gz FKHKPNMJLYAPMX-NRFANRHFSA-N 0 0 429.564 4.112 50 10 IICARN COc1cccc(-n2c(C)cc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)c2C)c1 ZINC000029981762 569439978 /nfs/dbraw/zinc/43/99/78/569439978.db2.gz WTRCLIYBPQXKNI-UHFFFAOYSA-N 0 0 425.916 4.467 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CCOc3cccc(C)c3)c2C)cc1 ZINC000003316196 569445755 /nfs/dbraw/zinc/44/57/55/569445755.db2.gz DMUXSGULFDVNDW-UHFFFAOYSA-N 0 0 449.503 4.384 50 10 IICARN COc1ccc(N(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)cc1OC ZINC000058158471 569449086 /nfs/dbraw/zinc/44/90/86/569449086.db2.gz OKUUSGYGLSJUBB-KRWDZBQOSA-N 0 0 425.510 4.172 50 10 IICARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(NC(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000008763547 569474381 /nfs/dbraw/zinc/47/43/81/569474381.db2.gz BBFSIEPNQMJCNX-NEOBQEPSSA-N 0 0 425.491 4.087 50 10 IICARN CN(C)c1ccc(CNC(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cc1 ZINC000040139484 569490901 /nfs/dbraw/zinc/49/09/01/569490901.db2.gz TYEYKWLGVMCGTK-HSZRJFAPSA-N 0 0 431.515 4.482 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)N1CCCC[C@H]1c1cccnc1 ZINC000008995806 569495685 /nfs/dbraw/zinc/49/56/85/569495685.db2.gz PKAJEVRUMGRTJD-XIDKLXSXSA-N 0 0 427.551 4.020 50 10 biogenic IICARN COC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009010023 569496421 /nfs/dbraw/zinc/49/64/21/569496421.db2.gz RFAJRKWQTJNEBK-TZRRMPRUSA-N 0 0 435.479 4.293 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000009046072 569498278 /nfs/dbraw/zinc/49/82/78/569498278.db2.gz PBPOPDALLMVAMT-ZHZULCJRSA-N 0 0 435.574 4.118 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)c4cnc(C)cn4)n3)c2C)cc1 ZINC000009130814 569506193 /nfs/dbraw/zinc/50/61/93/569506193.db2.gz WVSKDVXGNGMEBP-UHFFFAOYSA-N 0 0 447.520 4.355 50 10 IICARN CN1C(=O)C(=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N(C)C1=O ZINC000009144454 569507310 /nfs/dbraw/zinc/50/73/10/569507310.db2.gz ZRHRJCRBHZTQRC-UHFFFAOYSA-N 0 0 442.302 4.430 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000009291308 569519813 /nfs/dbraw/zinc/51/98/13/569519813.db2.gz ZAFDDZDGKWXIIV-VXKHAPKQSA-N 0 0 435.406 4.415 50 10 IICARN O=C1/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1c1ccc(Cl)cc1 ZINC000009420253 569532667 /nfs/dbraw/zinc/53/26/67/569532667.db2.gz TWDOXFKFBOXODH-REZTVBANSA-N 0 0 442.905 4.316 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009491755 569540464 /nfs/dbraw/zinc/54/04/64/569540464.db2.gz KBKLUOBNLYXYBA-AREMUKBSSA-N 0 0 447.510 4.359 50 10 IICARN COc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000009569183 569547601 /nfs/dbraw/zinc/54/76/01/569547601.db2.gz IISMJTCUTFAGEW-SANMLTNESA-N 0 0 445.563 4.060 50 10 IICARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000009846610 569571003 /nfs/dbraw/zinc/57/10/03/569571003.db2.gz GHEWFEXLRFYMMF-FLVGQNKLSA-N 0 0 433.504 4.117 50 10 IICARN CCN(CCOC(C)=O)c1ccc(/N=N/c2ccc(S(=O)(=O)C(F)F)cc2)cc1 ZINC000006078553 193877925 /nfs/dbraw/zinc/87/79/25/193877925.db2.gz IURYNOILPJJRFU-GHVJWSGMSA-N 0 0 425.457 4.488 50 10 IICARN COc1cc(N2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc(OC)c1OC ZINC000008997078 132300174 /nfs/dbraw/zinc/30/01/74/132300174.db2.gz IGZSIKJMDMGKNX-UHFFFAOYSA-N 0 0 431.872 4.446 50 10 IICARN CC(=O)OCCNc1cc(N2C[C@H](C)C[C@@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641366 132324377 /nfs/dbraw/zinc/32/43/77/132324377.db2.gz AJBURZRJCQBHAX-HUUCEWRRSA-N 0 0 433.508 4.497 50 10 IICARN CCOC(=O)CCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](c1ccccc1)C2 ZINC000022672104 520626085 /nfs/dbraw/zinc/62/60/85/520626085.db2.gz ONJBQSAYYJAURP-MRXNPFEDSA-N 0 0 429.538 4.479 50 10 IICARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3ncnn32)cc1 ZINC000035507556 520922520 /nfs/dbraw/zinc/92/25/20/520922520.db2.gz YIIAAECUVYNKQA-JOCHJYFZSA-N 0 0 432.528 4.061 50 10 IICARN CN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1ccc(N2CCCCC2)cc1 ZINC000012640429 522517126 /nfs/dbraw/zinc/51/71/26/522517126.db2.gz KMGHXORGIVFDHK-UHFFFAOYSA-N 0 0 448.611 4.420 50 10 IICARN Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4ccc(Br)o4)C3=N)S2)c1 ZINC000012629669 524724090 /nfs/dbraw/zinc/72/40/90/524724090.db2.gz JOBAZBXUANLYPS-HOMCDIFHSA-N 0 0 445.298 4.049 50 10 IICARN Cc1ccc2[nH]c(SCC(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)nc2c1 ZINC000012576435 526254955 /nfs/dbraw/zinc/25/49/55/526254955.db2.gz WPXHCMSNGCHTCQ-HXUWFJFHSA-N 0 0 438.597 4.237 50 10 IICARN N=C1S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Br)cc1 ZINC000001005129 526839645 /nfs/dbraw/zinc/83/96/45/526839645.db2.gz UBXPYGNONZIEIP-RAYXNOPOSA-N 0 0 444.354 4.341 50 10 IICARN COc1ccc(N2C(=O)C(=Cc3ccsc3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000002532791 536659887 /nfs/dbraw/zinc/65/98/87/536659887.db2.gz KGQURKNNTJPMLJ-UHFFFAOYSA-N 0 0 434.473 4.349 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)/C1=C\c1cc(Br)ccc1OC ZINC000000657307 555525393 /nfs/dbraw/zinc/52/53/93/555525393.db2.gz ZPKRNQWNPNYCFY-BOPFTXTBSA-N 0 0 446.272 4.474 50 10 IICARN COC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938456 555586470 /nfs/dbraw/zinc/58/64/70/555586470.db2.gz SBKQAXUBRATXQE-BDJLRTHQSA-N 0 0 430.551 4.101 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)S1 ZINC000001137148 555647406 /nfs/dbraw/zinc/64/74/06/555647406.db2.gz HRSQYDQPWORHHB-MFOYZWKCSA-N 0 0 449.301 4.274 50 10 IICARN CCOC(=O)c1cccc(N2C(=O)/C(=C/c3cc(OC)ccc3OC)SC2=S)c1 ZINC000001149307 555655498 /nfs/dbraw/zinc/65/54/98/555655498.db2.gz VBRQOLDSEXXEPI-PDGQHHTCSA-N 0 0 429.519 4.286 50 10 IICARN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001180611 555671701 /nfs/dbraw/zinc/67/17/01/555671701.db2.gz GOABSKCSCXLUFF-YBFXNURJSA-N 0 0 440.546 4.344 50 10 IICARN CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S ZINC000001218556 555685066 /nfs/dbraw/zinc/68/50/66/555685066.db2.gz RNQVOSBOJQJXCW-RGEXLXHISA-N 0 0 442.562 4.324 50 10 IICARN COc1ccc(N2CCN(Cc3cccc(C(=O)N(C)Cc4ccccc4)c3)CC2)cc1 ZINC000034684245 555819794 /nfs/dbraw/zinc/81/97/94/555819794.db2.gz XKGOEMIJLLLQHI-UHFFFAOYSA-N 0 0 429.564 4.290 50 10 IICARN C[NH+](C)Cc1c([O-])ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc21 ZINC000003251537 555909005 /nfs/dbraw/zinc/90/90/05/555909005.db2.gz UGJAWIIEBIFHKV-UHFFFAOYSA-N 0 0 429.398 4.432 50 10 IICARN Cc1ccccc1N1Oc2c(O)n(-c3ccccc3)c(O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000003880259 555950461 /nfs/dbraw/zinc/95/04/61/555950461.db2.gz GLPRDMNJRZUXOQ-TZRRMPRUSA-N 0 0 427.504 4.112 50 10 IICARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)cc3C)N=C2C)cc1 ZINC000004179358 555974110 /nfs/dbraw/zinc/97/41/10/555974110.db2.gz RSFZMSLAKLJFGQ-RCCKNPSSSA-N 0 0 440.569 4.052 50 10 IICARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002960961 556151297 /nfs/dbraw/zinc/15/12/97/556151297.db2.gz JPRWREQIVYNBBZ-LICLKQGHSA-N 0 0 444.490 4.044 50 10 IICARN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1F ZINC000008815764 556217160 /nfs/dbraw/zinc/21/71/60/556217160.db2.gz VKOFLALXIRCLDY-CPNJWEJPSA-N 0 0 425.485 4.101 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000009404768 556287803 /nfs/dbraw/zinc/28/78/03/556287803.db2.gz NQDAOWUHXYZKMX-MFOYZWKCSA-N 0 0 432.636 4.424 50 10 IICARN CC(C)N1C(=O)/C(=C/c2c(Oc3ccc(F)cc3)nc3ccccn3c2=O)SC1=S ZINC000013758863 556301476 /nfs/dbraw/zinc/30/14/76/556301476.db2.gz QOCOEENCPDIXAM-WJDWOHSUSA-N 0 0 441.509 4.236 50 10 IICARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccccc2Cl)c1C ZINC000014009254 556354149 /nfs/dbraw/zinc/35/41/49/556354149.db2.gz GNDJOTGWJMTSFX-RGEXLXHISA-N 0 0 442.943 4.457 50 10 IICARN Cc1c(N2C(=O)/C(=C\c3ccccc3F)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000013591030 556529361 /nfs/dbraw/zinc/52/93/61/556529361.db2.gz CKIFOCHSZSDWLM-SFQUDFHCSA-N 0 0 425.510 4.029 50 10 IICARN Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000015769663 556549905 /nfs/dbraw/zinc/54/99/05/556549905.db2.gz OYDIRZQYCWCLSD-OQLLNIDSSA-N 0 0 438.290 4.365 50 10 IICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1ccccc1OC ZINC000015857282 556557869 /nfs/dbraw/zinc/55/78/69/556557869.db2.gz NBYOLUVFGNUYRC-XSFVSMFZSA-N 0 0 445.562 4.431 50 10 IICARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000034805920 556582962 /nfs/dbraw/zinc/58/29/62/556582962.db2.gz QRZYTDNPNAAMJK-GLGSTRKCSA-N 0 0 433.468 4.494 50 10 IICARN COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OCCOc1ccc(C)cc1OC ZINC000016212498 556590994 /nfs/dbraw/zinc/59/09/94/556590994.db2.gz UHWXURPLMIAQFM-UYRXBGFRSA-N 0 0 445.562 4.301 50 10 IICARN Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)n1-c1ccccc1 ZINC000016685162 556625513 /nfs/dbraw/zinc/62/55/13/556625513.db2.gz QGYGAAXLIKMTNT-QGZVFWFLSA-N 0 0 431.492 4.015 50 10 IICARN Cc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000005098713 556634033 /nfs/dbraw/zinc/63/40/33/556634033.db2.gz IAIFWMWIKBLFOB-RUZDIDTESA-N 0 0 429.564 4.360 50 10 IICARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000003123189 556840651 /nfs/dbraw/zinc/84/06/51/556840651.db2.gz YJTGQKYNIMTIJJ-UHFFFAOYSA-N 0 0 436.942 4.250 50 10 IICARN CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(O)c(CN3CCOCC3)c21 ZINC000068755248 556849740 /nfs/dbraw/zinc/84/97/40/556849740.db2.gz XJWRIIBRANNLOI-UHFFFAOYSA-N 0 0 428.916 4.307 50 10 IICARN COc1ccc(N2CCN(C(=O)Cc3c(C)nn(-c4ccc(C)c(C)c4)c3C)CC2)cc1 ZINC000033140749 556876817 /nfs/dbraw/zinc/87/68/17/556876817.db2.gz GYEMVTLKZGGOJQ-UHFFFAOYSA-N 0 0 432.568 4.006 50 10 IICARN COC(=O)c1cc(Cl)c(NC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)cc1OC ZINC000048324014 557065045 /nfs/dbraw/zinc/06/50/45/557065045.db2.gz OTEYOHHOEHEOLQ-HNNXBMFYSA-N 0 0 448.903 4.054 50 10 IICARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4csc(C)n4)sc3C)CC2)cc1 ZINC000033308412 557088874 /nfs/dbraw/zinc/08/88/74/557088874.db2.gz GEZYMAIEOFNSSF-UHFFFAOYSA-N 0 0 449.623 4.008 50 10 IICARN CCOc1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003850 557091946 /nfs/dbraw/zinc/09/19/46/557091946.db2.gz UOKQSEKIQDRYMR-UHFFFAOYSA-N 0 0 432.929 4.128 50 10 IICARN CCOc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000049003910 557092025 /nfs/dbraw/zinc/09/20/25/557092025.db2.gz YCFMKMYLJVUEIT-UHFFFAOYSA-N 0 0 430.501 4.004 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1 ZINC000024750934 557162354 /nfs/dbraw/zinc/16/23/54/557162354.db2.gz UVUBYZKDTCHQEX-OAQYLSRUSA-N 0 0 428.964 4.088 50 10 IICARN COc1ccc2c3c(n(C[C@@H]4Cc5ccccc5O4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404454 557247524 /nfs/dbraw/zinc/24/75/24/557247524.db2.gz NVWALUSUBKDEGR-INIZCTEOSA-N 0 0 439.467 4.234 50 10 biogenic IICARN COc1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c([N+](=O)[O-])c1 ZINC000101129411 557261522 /nfs/dbraw/zinc/26/15/22/557261522.db2.gz IYXJUEVSNLRCKA-XNTDXEJSSA-N 0 0 431.246 4.084 50 10 IICARN O=C1c2ccccc2C(=O)C1C(c1cccc([N+](=O)[O-])c1)C1C(=O)c2ccccc2C1=O ZINC000100477346 557261957 /nfs/dbraw/zinc/26/19/57/557261957.db2.gz WMQRPQPIISHDCC-UHFFFAOYSA-N 0 0 425.396 4.069 50 10 IICARN CCOC(=O)c1ccc(N2N=C(C)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000100114312 557314763 /nfs/dbraw/zinc/31/47/63/557314763.db2.gz YKAKKMJHCJQYME-PXLXIMEGSA-N 0 0 444.447 4.368 50 10 IICARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=N)N12 ZINC000032945418 557317892 /nfs/dbraw/zinc/31/78/92/557317892.db2.gz UAMABTSGQLLRPB-CXHQGSNTSA-N 0 0 427.467 4.185 50 10 IICARN O=C(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccc(OC(F)F)cc1 ZINC000033330466 557333290 /nfs/dbraw/zinc/33/32/90/557333290.db2.gz HTKCQMBJKRPSPK-QSJINSDNSA-N 0 0 432.473 4.390 50 10 IICARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102711939 557373975 /nfs/dbraw/zinc/37/39/75/557373975.db2.gz SUZLDVKKXHHIIA-TZRRMPRUSA-N 0 0 427.504 4.112 50 10 IICARN Cc1cc(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)c2ccc(F)cc2n1 ZINC000108281991 557542438 /nfs/dbraw/zinc/54/24/38/557542438.db2.gz WEYQJUVBQQZWRU-HOTGVXAUSA-N 0 0 425.479 4.365 50 10 IICARN CN1C(=O)C(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N(C)C1=O ZINC000001009499 568651171 /nfs/dbraw/zinc/65/11/71/568651171.db2.gz WHFGLPSPMGLYKX-UHFFFAOYSA-N 0 0 442.302 4.430 50 10 IICARN COC(=O)COc1ccc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)cc1OC ZINC000001133820 568662037 /nfs/dbraw/zinc/66/20/37/568662037.db2.gz KNUWLFARLNJDOM-PDGQHHTCSA-N 0 0 435.567 4.029 50 10 IICARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S ZINC000001160113 568664008 /nfs/dbraw/zinc/66/40/08/568664008.db2.gz LJPBBXAGNVZHJQ-WQRHYEAKSA-N 0 0 430.507 4.404 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000001163013 568664509 /nfs/dbraw/zinc/66/45/09/568664509.db2.gz HROTVLITXNAXOI-YBEGLDIGSA-N 0 0 428.828 4.134 50 10 IICARN COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCc1ccc(Cl)cc1Cl ZINC000001175275 568735642 /nfs/dbraw/zinc/73/56/42/568735642.db2.gz AIQXNFZBJHVIDU-UHFFFAOYSA-N 0 0 437.304 4.336 50 10 IICARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000001176109 568735882 /nfs/dbraw/zinc/73/58/82/568735882.db2.gz HTOASFOEDCGLHJ-NVNXTCNLSA-N 0 0 438.290 4.331 50 10 IICARN Cc1cc(C(=O)[C@H](C)Sc2nc(N)cc(N)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000016049590 568869341 /nfs/dbraw/zinc/86/93/41/568869341.db2.gz KDIBALIMLFPJAH-LBPRGKRZSA-N 0 0 433.484 4.013 50 10 IICARN CCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCc1cccnc1)c1ccccc1 ZINC000065080247 569101308 /nfs/dbraw/zinc/10/13/08/569101308.db2.gz UGTBCZKFYPUFND-UHFFFAOYSA-N 0 0 426.476 4.333 50 10 IICARN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3C)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298445 569132012 /nfs/dbraw/zinc/13/20/12/569132012.db2.gz LVNJRDJTCZCHKB-QHCPKHFHSA-N 0 0 435.568 4.270 50 10 biogenic IICARN COc1ccc(N2CCN(C(=O)CNc3ccccc3SCC(F)(F)F)CC2)cc1 ZINC000036702483 569135627 /nfs/dbraw/zinc/13/56/27/569135627.db2.gz OJTOWWKEYGROFK-UHFFFAOYSA-N 0 0 439.503 4.110 50 10 IICARN CCSC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=N)S1 ZINC000002180498 569190377 /nfs/dbraw/zinc/19/03/77/569190377.db2.gz XTXGHDGFIBUQMB-JMCWYTMQSA-N 0 0 439.566 4.433 50 10 IICARN CC(=O)N1c2ccccc2C(=C2SC(Nc3cc(Cl)cc(Cl)c3)=NC2=O)C1=O ZINC000002292070 569268034 /nfs/dbraw/zinc/26/80/34/569268034.db2.gz XCGLEPMSQOVGMF-NXVVXOECSA-N 0 0 432.288 4.339 50 10 IICARN CC(=O)N1c2ccccc2C(=C2SC(Nc3ccccc3C(F)(F)F)=NC2=O)C1=O ZINC000002292259 569268283 /nfs/dbraw/zinc/26/82/83/569268283.db2.gz VOMFEXHYONXCOL-NXVVXOECSA-N 0 0 431.395 4.051 50 10 IICARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N(CCC)CCC)SC1=S ZINC000002368410 569288641 /nfs/dbraw/zinc/28/86/41/569288641.db2.gz DKFZRSRQVNWBNZ-ICFOKQHNSA-N 0 0 444.626 4.322 50 10 IICARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)c1ccccc1OC ZINC000019855472 569330628 /nfs/dbraw/zinc/33/06/28/569330628.db2.gz RUOZTZOLPLFNFM-UHFFFAOYSA-N 0 0 428.492 4.326 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1cccs1)C[C@H](c1cccc(OCC)c1O)N2 ZINC000080324907 569362203 /nfs/dbraw/zinc/36/22/03/569362203.db2.gz DZTXFCQPWRLNNE-QGZVFWFLSA-N 0 0 443.569 4.325 50 10 IICARN CCNc1nc2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2c(NCC)n1 ZINC000003220977 569441987 /nfs/dbraw/zinc/44/19/87/569441987.db2.gz IUHXABRRHNOHRT-UHFFFAOYSA-N 0 0 433.541 4.025 50 10 IICARN CCCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000031903906 569458312 /nfs/dbraw/zinc/45/83/12/569458312.db2.gz IANKAXQRGKVVJM-UHFFFAOYSA-N 0 0 432.586 4.002 50 10 IICARN CCN(CC)c1ccc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)cc1 ZINC000004090323 569458857 /nfs/dbraw/zinc/45/88/57/569458857.db2.gz BQVDWUFWKPYGSE-ANDFITQPSA-N 0 0 433.537 4.231 50 10 IICARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)C2=Cc3ccccc3CC2)cc1 ZINC000008026666 569462051 /nfs/dbraw/zinc/46/20/51/569462051.db2.gz CFORLPRMCZHYCA-QHCPKHFHSA-N 0 0 426.582 4.051 50 10 IICARN CCOc1ccc(-n2c(C)cc(/C=C3\SC(=O)N([C@H](C)C(=O)OC)C3=O)c2C)cc1 ZINC000038200008 569462333 /nfs/dbraw/zinc/46/23/33/569462333.db2.gz MGARAMHNXJNNDO-VUFYJBQKSA-N 0 0 428.510 4.091 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008624022 569469480 /nfs/dbraw/zinc/46/94/80/569469480.db2.gz ALQIPXPTAVNCNG-MHZLTWQESA-N 0 0 441.531 4.369 50 10 IICARN CCCCC(=O)c1c(NC=C2C(=O)NC(=S)NC2=O)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000040476949 569506589 /nfs/dbraw/zinc/50/65/89/569506589.db2.gz JMKUTAVSNLTLJD-GFCCVEGCSA-N 0 0 447.626 4.099 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000009234247 569513949 /nfs/dbraw/zinc/51/39/49/569513949.db2.gz NNQYKYKVQGOAAH-JXOFPYFMSA-N 0 0 440.532 4.465 50 10 IICARN C[C@H](C(=O)N1CCCC[C@H]1c1cccnc1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009253463 569516213 /nfs/dbraw/zinc/51/62/13/569516213.db2.gz MZIJFTQMUGABSG-UIAIXCAPSA-N 0 0 443.619 4.487 50 10 biogenic IICARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000009253697 569516231 /nfs/dbraw/zinc/51/62/31/569516231.db2.gz RNWJBQAOLDSFIL-PDGQHHTCSA-N 0 0 436.514 4.023 50 10 IICARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(OC)c4)c3C)C2=N)S1 ZINC000009292059 569519952 /nfs/dbraw/zinc/51/99/52/569519952.db2.gz DTBZCKUJXNMTMD-QLAZQOFOSA-N 0 0 439.566 4.433 50 10 IICARN COc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccc(OC)cc2)cc1 ZINC000009331802 569523086 /nfs/dbraw/zinc/52/30/86/569523086.db2.gz AEGFLNASTGHBPV-PXLXIMEGSA-N 0 0 429.432 4.447 50 10 IICARN O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc2oc(=O)ccc2c1 ZINC000009348259 569524470 /nfs/dbraw/zinc/52/44/70/569524470.db2.gz MFYIMPWLTJAABX-LLLGHMJXSA-N 0 0 448.525 4.189 50 10 IICARN CCc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)s1 ZINC000009444782 569535852 /nfs/dbraw/zinc/53/58/52/569535852.db2.gz IBAQQIODESNDJO-SDNWHVSQSA-N 0 0 432.596 4.029 50 10 IICARN N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000009457848 569536758 /nfs/dbraw/zinc/53/67/58/569536758.db2.gz NUUOSYNZTUZQHK-GDJNFKMVSA-N 0 0 439.500 4.328 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c(C)n1-c1ccccc1 ZINC000009477525 569539204 /nfs/dbraw/zinc/53/92/04/569539204.db2.gz XNGLHBWHZAMEAS-SANMLTNESA-N 0 0 441.487 4.490 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2F)N2CCc3ccccc32)cc1 ZINC000009569178 569547578 /nfs/dbraw/zinc/54/75/78/569547578.db2.gz MNDHFNAKTSVGJS-DEOSSOPVSA-N 0 0 433.527 4.191 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)c(C)n1-c1ccccc1 ZINC000009585343 569549585 /nfs/dbraw/zinc/54/95/85/569549585.db2.gz UYGHYBNIEOKWKM-XMMPIXPASA-N 0 0 435.911 4.397 50 10 IICARN CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2c(C[NH+]2CCCCC2)c1[O-] ZINC000010037807 569577516 /nfs/dbraw/zinc/57/75/16/569577516.db2.gz ARXCFFLPAFCSFB-UHFFFAOYSA-N 0 0 430.508 4.295 50 10 IICARN O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C\c1ccccc1Cl ZINC000009363530 132314368 /nfs/dbraw/zinc/31/43/68/132314368.db2.gz FAVBBYSXLBXXLD-AQTBWJFISA-N 0 0 428.901 4.041 50 10 IICARN Cc1cccc(C2N=NC(=S)N2CC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)c1 ZINC000010963095 132336837 /nfs/dbraw/zinc/33/68/37/132336837.db2.gz HATXUEIYUOUWMN-UHFFFAOYSA-N 0 0 435.597 4.191 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(C)cc1 ZINC000020235852 520620657 /nfs/dbraw/zinc/62/06/57/520620657.db2.gz ZPKIVGXGJWGBAI-YUIYYNKLSA-N 0 0 447.491 4.302 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 ZINC000012534510 523260844 /nfs/dbraw/zinc/26/08/44/523260844.db2.gz QXBFJKRAWSSAFA-VMPITWQZSA-N 0 0 442.943 4.010 50 10 IICARN C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000012681837 524357778 /nfs/dbraw/zinc/35/77/78/524357778.db2.gz RWKCDFSFHRZMCB-OKILXGFUSA-N 0 0 439.895 4.062 50 10 IICARN COc1ccc(N2CCN(c3cc(C(=O)N4CCC[C@@H](C)C4)c4ccccc4n3)CC2)cc1 ZINC000023336695 524434830 /nfs/dbraw/zinc/43/48/30/524434830.db2.gz VRVCNCSNPWKJJL-HXUWFJFHSA-N 0 0 444.579 4.442 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc(Cl)cc3)C4)CC2)cc1 ZINC000021640147 524439157 /nfs/dbraw/zinc/43/91/57/524439157.db2.gz WTSJAMKRBUNXAD-UHFFFAOYSA-N 0 0 449.986 4.024 50 10 IICARN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1C ZINC000016293037 526092043 /nfs/dbraw/zinc/09/20/43/526092043.db2.gz XYSPQEWXKRYRJV-HMAPJEAMSA-N 0 0 442.519 4.242 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1 ZINC000012513014 526475426 /nfs/dbraw/zinc/47/54/26/526475426.db2.gz DNWWHNKBBQHULR-GDNBJRDFSA-N 0 0 448.367 4.074 50 10 IICARN COc1ccc(N2C(=O)CN(c3c(C)cccc3C)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000013591643 536661297 /nfs/dbraw/zinc/66/12/97/536661297.db2.gz VQVGXPILKJTVKX-SANMLTNESA-N 0 0 443.547 4.499 50 10 IICARN COc1ccc(N2CCN(C(=O)CN(Cc3cccs3)Cc3cccs3)CC2)cc1 ZINC000010056681 536681232 /nfs/dbraw/zinc/68/12/32/536681232.db2.gz IDUWQUOMOFXNKF-UHFFFAOYSA-N 0 0 441.622 4.169 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@H](c3cccs3)CC4=O)CC2)cc1 ZINC000009264493 536701806 /nfs/dbraw/zinc/70/18/06/536701806.db2.gz HHXIEAYWPFHVJC-KRWDZBQOSA-N 0 0 434.565 4.094 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@@H](c3ccccc3)CC4=O)CC2)cc1 ZINC000010156603 536702068 /nfs/dbraw/zinc/70/20/68/536702068.db2.gz INDHRZZGOXOPLN-HXUWFJFHSA-N 0 0 428.536 4.033 50 10 IICARN CCN1C(=O)C(=Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)C(=O)N(CC)C1=S ZINC000000682037 555537752 /nfs/dbraw/zinc/53/77/52/555537752.db2.gz QCDBZZBIHLNPDO-UHFFFAOYSA-N 0 0 449.498 4.492 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C)cc3)C2=O)cc1OC ZINC000001186634 555674720 /nfs/dbraw/zinc/67/47/20/555674720.db2.gz NVXQORVGPAQSES-UYRXBGFRSA-N 0 0 442.562 4.242 50 10 IICARN CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000001795377 555716300 /nfs/dbraw/zinc/71/63/00/555716300.db2.gz PARJXZUDPJJTQA-SSZFMOIBSA-N 0 0 428.583 4.050 50 10 IICARN CN1C(=O)/C(=C2\c3cc(Br)ccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001827953 555719126 /nfs/dbraw/zinc/71/91/26/555719126.db2.gz YPSZUDNHYHUVOF-NXVVXOECSA-N 0 0 445.363 4.197 50 10 IICARN Cc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)s1 ZINC000002298329 555766638 /nfs/dbraw/zinc/76/66/38/555766638.db2.gz CTSGUZGUIVZGOF-LCYFTJDESA-N 0 0 438.987 4.120 50 10 IICARN O=C(NN1C(=O)c2ccccc2N[C@H]1c1cc(Br)ccc1O)c1ccccc1 ZINC000002748787 555809673 /nfs/dbraw/zinc/80/96/73/555809673.db2.gz OJNVRZAMQFOENJ-LJQANCHMSA-N 0 0 438.281 4.066 50 10 IICARN COC(=O)c1ccccc1-n1c(C)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1C ZINC000003659349 555944541 /nfs/dbraw/zinc/94/45/41/555944541.db2.gz LADTYJOQWHQUMI-FYJGNVAPSA-N 0 0 447.466 4.113 50 10 IICARN COc1cc(/C=C2\C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)ccc1O ZINC000008411277 556167043 /nfs/dbraw/zinc/16/70/43/556167043.db2.gz MPSLUNHOTNFKEK-CLVJRVCMSA-N 0 0 436.537 4.236 50 10 IICARN CC(=O)Nc1ccc2c(c1)C(=O)OC2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 ZINC000009144765 556249292 /nfs/dbraw/zinc/24/92/92/556249292.db2.gz BJHSOXWPUILWSX-UHFFFAOYSA-N 0 0 429.520 4.239 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C\c3cnc4ccccc4n3)SC2=S)cc1OC ZINC000013692313 556282082 /nfs/dbraw/zinc/28/20/82/556282082.db2.gz JJOWZSVSSHIYEV-UDWIEESQSA-N 0 0 437.546 4.091 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C\c3ccc4nccnc4c3)SC2=S)cc1OC ZINC000013729530 556294370 /nfs/dbraw/zinc/29/43/70/556294370.db2.gz WBNALYWBZQAZMO-DEDYPNTBSA-N 0 0 437.546 4.091 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc2c(c1)OCO2 ZINC000013810182 556311820 /nfs/dbraw/zinc/31/18/20/556311820.db2.gz ROIUGNWIQOEQIA-MFOYZWKCSA-N 0 0 446.937 4.299 50 10 IICARN CCOc1ccc(C[N@H+](C)Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)cc1 ZINC000032751330 556313012 /nfs/dbraw/zinc/31/30/12/556313012.db2.gz ZDCMMDMFMPIQEW-UHFFFAOYSA-N 0 0 434.536 4.049 50 10 IICARN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000013895993 556329294 /nfs/dbraw/zinc/32/92/94/556329294.db2.gz QHSOOPQSFKYQGL-YBEGLDIGSA-N 0 0 439.967 4.247 50 10 IICARN Cc1ccccc1N1O[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000011907990 556374239 /nfs/dbraw/zinc/37/42/39/556374239.db2.gz HZKSZEJINJBVJV-DSNGMDLFSA-N 0 0 441.531 4.421 50 10 IICARN CN(C)c1ccc(CNC(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1 ZINC000032579071 556406036 /nfs/dbraw/zinc/40/60/36/556406036.db2.gz COOQWURSPLRHCE-UHFFFAOYSA-N 0 0 428.492 4.165 50 10 IICARN COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000013121779 556474481 /nfs/dbraw/zinc/47/44/81/556474481.db2.gz LJZJYUMQIAGXKX-OAQYLSRUSA-N 0 0 432.476 4.410 50 10 IICARN CC(NCCSCc1[nH]cnc1C)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000013182255 556498613 /nfs/dbraw/zinc/49/86/13/556498613.db2.gz IGZPPYRJOGIPII-PYCFMQQDSA-N 0 0 431.565 4.266 50 10 IICARN COc1ccc(NC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccc(OC)cc2)cc1 ZINC000013618248 556535778 /nfs/dbraw/zinc/53/57/78/556535778.db2.gz QTVUCMDYVXADOR-JCMHNJIXSA-N 0 0 444.447 4.359 50 10 IICARN COc1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)cc1 ZINC000015857078 556557950 /nfs/dbraw/zinc/55/79/50/556557950.db2.gz LXDBHMYPNVVUSK-XSFVSMFZSA-N 0 0 445.562 4.383 50 10 IICARN O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccc(Br)cc1 ZINC000013787382 556735225 /nfs/dbraw/zinc/73/52/25/556735225.db2.gz OKMQCLWZXYOPCX-NQDFZQDQSA-N 0 0 435.324 4.145 50 10 IICARN CCN(C(=O)COC(=O)c1sc2nc(C)cc(C)c2c1N)c1nc2ccccc2s1 ZINC000023077148 556996006 /nfs/dbraw/zinc/99/60/06/556996006.db2.gz NPEOBSBQHUIZKV-UHFFFAOYSA-N 0 0 440.550 4.315 50 10 IICARN O=C1/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccccc1 ZINC000020310809 557007377 /nfs/dbraw/zinc/00/73/77/557007377.db2.gz MKWXLAKWKAIETD-QNGOZBTKSA-N 0 0 447.585 4.473 50 10 IICARN Oc1cc2c(cc1CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)OCO2 ZINC000022920383 557047424 /nfs/dbraw/zinc/04/74/24/557047424.db2.gz KQSZGSNWGAFUCX-UHFFFAOYSA-N 0 0 438.474 4.306 50 10 IICARN O=C(C1=CN(c2ccc(Br)cc2)c2ccccc2S1(=O)=O)N1CCCCC1 ZINC000048988500 557083095 /nfs/dbraw/zinc/08/30/95/557083095.db2.gz LBIFBJZEHGKVNG-UHFFFAOYSA-N 0 0 447.354 4.228 50 10 IICARN CCOc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1 ZINC000049003804 557091805 /nfs/dbraw/zinc/09/18/05/557091805.db2.gz KQDJCQZZQVJVAT-UHFFFAOYSA-N 0 0 426.538 4.111 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000023936259 557126536 /nfs/dbraw/zinc/12/65/36/557126536.db2.gz UOELUFKZTJLWMP-UHFFFAOYSA-N 0 0 446.576 4.120 50 10 IICARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2ncnc3sccc32)cc1 ZINC000024746792 557161428 /nfs/dbraw/zinc/16/14/28/557161428.db2.gz KMHMGQAPOJXCCM-GOSISDBHSA-N 0 0 442.610 4.057 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(N)c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000011482514 557229386 /nfs/dbraw/zinc/22/93/86/557229386.db2.gz KKTTXUBTEHBXFA-UHFFFAOYSA-N 0 0 426.856 4.098 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)N1CCCC[C@H]1c1cccnc1 ZINC000008995687 562966506 /nfs/dbraw/zinc/96/65/06/562966506.db2.gz XPOSSRIPTPYRCF-IZILLXMLSA-N 0 0 441.553 4.176 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccccc1Br ZINC000000970088 568647325 /nfs/dbraw/zinc/64/73/25/568647325.db2.gz BFNFEKPMJDRHPD-WQLSENKSSA-N 0 0 425.354 4.057 50 10 IICARN CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000001123646 568661200 /nfs/dbraw/zinc/66/12/00/568661200.db2.gz UDSZVXQPMAYZIE-QNGOZBTKSA-N 0 0 437.492 4.370 50 10 IICARN COC(=O)C1=CN(c2ccc(C)c(Cl)c2)c2cc(Br)ccc2S1(=O)=O ZINC000263619247 568778005 /nfs/dbraw/zinc/77/80/05/568778005.db2.gz XRISMGRYJVLXNU-UHFFFAOYSA-N 0 0 442.718 4.351 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1OC ZINC000001298593 568778757 /nfs/dbraw/zinc/77/87/57/568778757.db2.gz PITCWEHHMPLGKJ-YVLHZVERSA-N 0 0 448.953 4.294 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc(N4CCOc5ccccc54)s3)CC2)cc1 ZINC000015735037 568816393 /nfs/dbraw/zinc/81/63/93/568816393.db2.gz XHBLLVPVIGVGPA-UHFFFAOYSA-N 0 0 435.549 4.250 50 10 IICARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000095630005 568819028 /nfs/dbraw/zinc/81/90/28/568819028.db2.gz PHMDQFHXSRWGJF-ZLNRFVROSA-N 0 0 447.922 4.457 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)c2C)cc1 ZINC000016268357 568875137 /nfs/dbraw/zinc/87/51/37/568875137.db2.gz AOSKNOWFRHMAEE-LPYMAVHISA-N 0 0 447.466 4.113 50 10 IICARN COC(=O)C1=CN(c2cccc(Cl)c2)c2cc(Br)ccc2S1(=O)=O ZINC000064979277 569078200 /nfs/dbraw/zinc/07/82/00/569078200.db2.gz HMNXAEBAMRSQNM-UHFFFAOYSA-N 0 0 428.691 4.042 50 10 IICARN Cc1cc(C=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000002234216 569211089 /nfs/dbraw/zinc/21/10/89/569211089.db2.gz ASXMUTJIDIQDSJ-MOSHPQCFSA-N 0 0 425.529 4.193 50 10 IICARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000002258041 569215352 /nfs/dbraw/zinc/21/53/52/569215352.db2.gz LRCPGRFVERWDAJ-KWZJRMENSA-N 0 0 430.599 4.071 50 10 IICARN CCN(CC)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1 ZINC000027499341 569216470 /nfs/dbraw/zinc/21/64/70/569216470.db2.gz NIPRUXCQLDKAPV-RGEXLXHISA-N 0 0 441.578 4.088 50 10 IICARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CC(=O)NC4CCCCC4)c3[C@@H]12 ZINC000253412995 569266036 /nfs/dbraw/zinc/26/60/36/569266036.db2.gz SRTYPUUYWBWKLE-SANMLTNESA-N 0 0 442.563 4.237 50 10 biogenic IICARN COc1ccc(Br)cc1C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000027548741 569271890 /nfs/dbraw/zinc/27/18/90/569271890.db2.gz DRFPRIMNKAWUEL-UHFFFAOYSA-N 0 0 436.261 4.485 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C\c3ccc4c(c3)C[C@H](C)O4)SC2=S)cc1OC ZINC000002325421 569274294 /nfs/dbraw/zinc/27/42/94/569274294.db2.gz ONHGQNYKHDSLIU-HADWXUJASA-N 0 0 441.574 4.471 50 10 IICARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)C(=N)N12 ZINC000020114677 569334919 /nfs/dbraw/zinc/33/49/19/569334919.db2.gz ZPPKESRGSKXKCN-OIQQPNLJSA-N 0 0 440.506 4.063 50 10 IICARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C(=N)N12 ZINC000020154689 569353606 /nfs/dbraw/zinc/35/36/06/569353606.db2.gz WYXSOMZJYLIPJU-LKUHCXOVSA-N 0 0 438.534 4.084 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Br)c3)C(=N)N2O1 ZINC000020236815 569357365 /nfs/dbraw/zinc/35/73/65/569357365.db2.gz QPPQGVVRQHYRIS-BHBBQXGTSA-N 0 0 438.281 4.478 50 10 IICARN Cc1cc(C(=O)CSc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc2c(c1)OCCO2 ZINC000095385676 569363263 /nfs/dbraw/zinc/36/32/63/569363263.db2.gz JUVKZTMMTZHBON-UHFFFAOYSA-N 0 0 425.466 4.144 50 10 IICARN Cc1cc(C(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)n1-c1ccccc1 ZINC000002657603 569415593 /nfs/dbraw/zinc/41/55/93/569415593.db2.gz QROZXZNJJVLHPM-UHFFFAOYSA-N 0 0 445.471 4.314 50 10 IICARN O=C1NC(=S)S/C1=C/c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000002950102 569427267 /nfs/dbraw/zinc/42/72/67/569427267.db2.gz KPUFSNNHTLPDAU-WOJGMQOQSA-N 0 0 427.528 4.096 50 10 IICARN CCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)OC)C2=O)cc1OC ZINC000004283982 569461808 /nfs/dbraw/zinc/46/18/08/569461808.db2.gz PJHCOEZDCKVPKR-JXAWBTAJSA-N 0 0 437.583 4.419 50 10 IICARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3cccc(Cl)c3)N=C2C)cc1 ZINC000008659842 569469732 /nfs/dbraw/zinc/46/97/32/569469732.db2.gz VYYKNQNHPUJGEN-XSFVSMFZSA-N 0 0 446.960 4.089 50 10 IICARN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1OC ZINC000008722499 569471821 /nfs/dbraw/zinc/47/18/21/569471821.db2.gz WJYUWCPIOWPZCW-XDHOZWIPSA-N 0 0 443.546 4.039 50 10 IICARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C2=N)S1 ZINC000008867679 569480260 /nfs/dbraw/zinc/48/02/60/569480260.db2.gz MUOBWSMMRJNQET-FBIWUZAXSA-N 0 0 434.521 4.420 50 10 IICARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1Br ZINC000008951597 569489894 /nfs/dbraw/zinc/48/98/94/569489894.db2.gz JREOHDARBSNHKK-MDWZMJQESA-N 0 0 439.381 4.351 50 10 IICARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1 ZINC000069435918 569506485 /nfs/dbraw/zinc/50/64/85/569506485.db2.gz CMMXOCOVGNSAKH-DQEYMECFSA-N 0 0 438.568 4.132 50 10 IICARN COc1ccccc1OCCn1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)c2ccccc21 ZINC000009232884 569513756 /nfs/dbraw/zinc/51/37/56/569513756.db2.gz LTTUMBHRUSZXSD-DEOMXOCUSA-N 0 0 442.475 4.179 50 10 IICARN COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)c1 ZINC000009293592 569520319 /nfs/dbraw/zinc/52/03/19/569520319.db2.gz UQFZFTPSHYUWNU-BZULZASTSA-N 0 0 447.442 4.284 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000009309036 569521594 /nfs/dbraw/zinc/52/15/94/569521594.db2.gz IBFSWFBZCCZHBA-VHQQXNKGSA-N 0 0 444.495 4.296 50 10 IICARN COc1ccc(Br)cc1/C=C1/C(=N)N2N=C(c3cccs3)SC2=NC1=O ZINC000009425645 569533281 /nfs/dbraw/zinc/53/32/81/569533281.db2.gz XNVJYOUKVFSSMJ-KWJVRTRQSA-N 0 0 447.339 4.187 50 10 IICARN O=C(CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc2nonc21 ZINC000009429713 569533717 /nfs/dbraw/zinc/53/37/17/569533717.db2.gz LTVDOHIUYSUMGD-VBKFSLOCSA-N 0 0 442.522 4.216 50 10 IICARN CCOC(=O)c1ccc(NC(=O)CSc2ncc(-c3ccc(OC)cc3)n2C)cc1 ZINC000009572317 569547723 /nfs/dbraw/zinc/54/77/23/569547723.db2.gz RFKDKDQUZZGFBG-UHFFFAOYSA-N 0 0 425.510 4.003 50 10 IICARN COc1cccc(N2C(=O)C(=Cc3ccsc3)C(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000002532788 132254854 /nfs/dbraw/zinc/25/48/54/132254854.db2.gz NHMIYCLYRPKCAZ-UHFFFAOYSA-N 0 0 434.473 4.349 50 10 IICARN O=C(CNc1ccc(Cl)cc1C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000009127379 132305560 /nfs/dbraw/zinc/30/55/60/132305560.db2.gz SLPMAYYLLKQEEH-UHFFFAOYSA-N 0 0 433.939 4.332 50 10 IICARN Cc1ccccc1N1CCN(C2=NC(=O)C(=Cc3c[nH]nc3-c3ccccc3)S2)CC1 ZINC000009357457 132314399 /nfs/dbraw/zinc/31/43/99/132314399.db2.gz BGJZUKQPXNZDLQ-QNGOZBTKSA-N 0 0 429.549 4.178 50 10 IICARN CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1[O-] ZINC000013062037 132343815 /nfs/dbraw/zinc/34/38/15/132343815.db2.gz IJBKDTAUGNOIAR-UHFFFAOYSA-N 0 0 447.457 4.105 50 10 IICARN CC(C)CCNC(=O)[C@]1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc(N(C)C)cc1 ZINC000021858826 519661600 /nfs/dbraw/zinc/66/16/00/519661600.db2.gz IZVHZMVSJSKRFK-MHZLTWQESA-N 0 0 446.595 4.284 50 10 IICARN CC1CCN(c2ccc(-c3noc(CCC(=O)NCc4ccc(N(C)C)cc4)n3)cc2)CC1 ZINC000033283507 521039066 /nfs/dbraw/zinc/03/90/66/521039066.db2.gz CPYUVCTUESWCHV-UHFFFAOYSA-N 0 0 447.583 4.288 50 10 IICARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)C2=C(c3ccccc3)SCCO2)cc1 ZINC000012324371 522171592 /nfs/dbraw/zinc/17/15/92/522171592.db2.gz TYRIYABKLQBPBX-JOCHJYFZSA-N 0 0 438.593 4.392 50 10 IICARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000033333174 522631023 /nfs/dbraw/zinc/63/10/23/522631023.db2.gz FCLMQVQZZHAGMW-YVLHZVERSA-N 0 0 427.888 4.055 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)N3CCC[C@H](c4nnc5ccccn54)C3)c2C)cc1 ZINC000012324618 523315015 /nfs/dbraw/zinc/31/50/15/523315015.db2.gz LMUCHQDXRIBGSG-IBGZPJMESA-N 0 0 429.524 4.165 50 10 IICARN Cc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000022665466 524196410 /nfs/dbraw/zinc/19/64/10/524196410.db2.gz AKCCATAOUSHGRP-HHHXNRCGSA-N 0 0 442.607 4.354 50 10 IICARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000009338875 524217580 /nfs/dbraw/zinc/21/75/80/524217580.db2.gz ZQLIMPYVOVQGPV-UHFFFAOYSA-N 0 0 445.519 4.314 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccccc3Cl)C4)CC2)cc1 ZINC000021640159 524438746 /nfs/dbraw/zinc/43/87/46/524438746.db2.gz HJSXSMLXROODTL-UHFFFAOYSA-N 0 0 449.986 4.024 50 10 IICARN Cc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)NC2=O)c1 ZINC000022228888 524450365 /nfs/dbraw/zinc/45/03/65/524450365.db2.gz GXSDIECSCYTMJX-WQRHYEAKSA-N 0 0 430.507 4.158 50 10 IICARN CC(C)(C)OC(=O)N1CCN(c2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000008672462 534839075 /nfs/dbraw/zinc/83/90/75/534839075.db2.gz XFMYLPGKKYNJQC-UHFFFAOYSA-N 0 0 429.948 4.327 50 10 IICARN Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1-c1cccc(Br)c1 ZINC000012522292 526212633 /nfs/dbraw/zinc/21/26/33/526212633.db2.gz WCNPWFHQZTYAKA-UHFFFAOYSA-N 0 0 427.298 4.217 50 10 IICARN N=C1/C(=C\c2cccn2-c2ccccc2F)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000032964236 526838526 /nfs/dbraw/zinc/83/85/26/526838526.db2.gz CBZJJAVBUAXJGE-IXLJKPNMSA-N 0 0 445.479 4.315 50 10 IICARN O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C\c1ccc(Cl)cc1 ZINC000035200701 527044252 /nfs/dbraw/zinc/04/42/52/527044252.db2.gz HHMILKFLHGYWRD-AQTBWJFISA-N 0 0 428.901 4.041 50 10 IICARN O=C1/C(=C/c2ccc(I)o2)SC(=S)N1Cc1ccccc1 ZINC000001205877 555680310 /nfs/dbraw/zinc/68/03/10/555680310.db2.gz ZCMWHIDGUNYIDU-WQLSENKSSA-N 0 0 427.288 4.286 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 ZINC000001209908 555681802 /nfs/dbraw/zinc/68/18/02/555681802.db2.gz OKXCHESEHSFJPR-GDNBJRDFSA-N 0 0 449.351 4.004 50 10 IICARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001217297 555684540 /nfs/dbraw/zinc/68/45/40/555684540.db2.gz FMVYPNQMOQMKMI-ODLFYWEKSA-N 0 0 440.546 4.208 50 10 IICARN CC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1 ZINC000001417316 555695287 /nfs/dbraw/zinc/69/52/87/555695287.db2.gz QODOHLZCALGJDV-ITRAFESCSA-N 0 0 442.562 4.419 50 10 IICARN Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cc(F)ccc1F ZINC000002860527 555844148 /nfs/dbraw/zinc/84/41/48/555844148.db2.gz QIDHJCFZXVZQCU-UHFFFAOYSA-N 0 0 425.464 4.323 50 10 IICARN CCN1C(=O)/C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S ZINC000006470520 556090372 /nfs/dbraw/zinc/09/03/72/556090372.db2.gz DXHDHBDRNCBFCQ-DEDYPNTBSA-N 0 0 445.562 4.383 50 10 IICARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=N)S1 ZINC000008450657 556181608 /nfs/dbraw/zinc/18/16/08/556181608.db2.gz XTXGHDGFIBUQMB-WBIXSPHCSA-N 0 0 439.566 4.433 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/N3CCc4ccccc4C3)SC2=S)cc1OC ZINC000030819317 556506480 /nfs/dbraw/zinc/50/64/80/556506480.db2.gz RQHZQLVNXRTDSC-QNGOZBTKSA-N 0 0 440.590 4.006 50 10 IICARN CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1 ZINC000013573848 556524460 /nfs/dbraw/zinc/52/44/60/556524460.db2.gz QEUNXIXALCYEBK-GCFJHJGGSA-N 0 0 446.638 4.165 50 10 IICARN COc1ccc(N2C(=O)CN(c3cccc(C)c3C)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413477 556526308 /nfs/dbraw/zinc/52/63/08/556526308.db2.gz XOQRFMWCUMCNCG-AREMUKBSSA-N 0 0 443.547 4.499 50 10 IICARN CCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccc(C)cc1-2 ZINC000032997503 556551696 /nfs/dbraw/zinc/55/16/96/556551696.db2.gz XXNBTSPIHTVSAM-QFIPXVFZSA-N 0 0 435.553 4.469 50 10 IICARN Cn1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000034890794 556586116 /nfs/dbraw/zinc/58/61/16/556586116.db2.gz ZEDQTTUFTKCJJC-LICLKQGHSA-N 0 0 427.938 4.378 50 10 IICARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1 ZINC000016694227 556627966 /nfs/dbraw/zinc/62/79/66/556627966.db2.gz MZNNTWODNNLXLW-UYRXBGFRSA-N 0 0 446.960 4.135 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc(COc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1 ZINC000019894084 556939968 /nfs/dbraw/zinc/93/99/68/556939968.db2.gz YTCPVZFSEAOTRQ-UHFFFAOYSA-N 0 0 447.491 4.145 50 10 IICARN CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nnc(C)s1 ZINC000011270461 557015239 /nfs/dbraw/zinc/01/52/39/557015239.db2.gz WVUGJZSFXHPJCB-UHFFFAOYSA-N 0 0 438.376 4.223 50 10 IICARN COc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003906 557091939 /nfs/dbraw/zinc/09/19/39/557091939.db2.gz PKYUTYKFKUSUBO-UHFFFAOYSA-N 0 0 432.929 4.128 50 10 IICARN Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000027018393 557254587 /nfs/dbraw/zinc/25/45/87/557254587.db2.gz SLWSUGJPXUYTGE-UHFFFAOYSA-N 0 0 442.519 4.405 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)Nc4cccc(OC)c4)[C@@H]3C2)cc1 ZINC000104915137 557464670 /nfs/dbraw/zinc/46/46/70/557464670.db2.gz GGUIXYXQANMOBO-RSXGOPAZSA-N 0 0 443.547 4.210 50 10 IICARN CC(=O)N1CCN(c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000225528052 557736807 /nfs/dbraw/zinc/73/68/07/557736807.db2.gz KKZJCBHQNUSYPY-UXHICEINSA-N 0 0 446.378 4.082 50 10 IICARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000229977092 557834404 /nfs/dbraw/zinc/83/44/04/557834404.db2.gz KRWAHTYTUHKDKY-ISJGIBHGSA-N 0 0 441.531 4.366 50 10 IICARN Cc1ccccc1N1Oc2c(O)n(-c3ccccc3)c(O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000238899454 557841996 /nfs/dbraw/zinc/84/19/96/557841996.db2.gz GLPRDMNJRZUXOQ-VXNXHJTFSA-N 0 0 427.504 4.112 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCCC[C@@H]1c1cccnc1 ZINC000008995765 562966491 /nfs/dbraw/zinc/96/64/91/562966491.db2.gz BPOLYMDTYKKTPM-GEBKJHSDSA-N 0 0 441.553 4.176 50 10 IICARN COc1ccc(N2CCN(Cc3cc(=O)oc4cc(-c5ccccc5)c(O)cc34)CC2)cc1 ZINC000054105951 563142205 /nfs/dbraw/zinc/14/22/05/563142205.db2.gz HXRUWPWCBPRHEV-UHFFFAOYSA-N 0 0 442.515 4.496 50 10 aggregator IICARN CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000004092032 568761928 /nfs/dbraw/zinc/76/19/28/568761928.db2.gz LFEZBFXYVDAKDJ-LDADJPATSA-N 0 0 431.277 4.163 50 10 IICARN CCN(Cc1cc(Br)ccc1O)C(=O)C1(c2ccc(F)cc2)CCOCC1 ZINC000084774824 568801248 /nfs/dbraw/zinc/80/12/48/568801248.db2.gz RVDCDMHPJFOKQX-UHFFFAOYSA-N 0 0 436.321 4.391 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 ZINC000001441101 568807426 /nfs/dbraw/zinc/80/74/26/568807426.db2.gz SKFGWEZSIAOAEX-UYRXBGFRSA-N 0 0 445.562 4.165 50 10 IICARN CN(C)c1ccc(/C=C2\S[C@]3(C(=O)Nc4ccccc43)N(c3ccc(O)cc3)C2=O)cc1 ZINC000032598058 568895842 /nfs/dbraw/zinc/89/58/42/568895842.db2.gz JSOFTMXDNWGVIX-BQKWAYIGSA-N 0 0 443.528 4.384 50 10 IICARN COC(=O)c1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000036077450 568946583 /nfs/dbraw/zinc/94/65/83/568946583.db2.gz KVSGULIWADGJLQ-RCCKNPSSSA-N 0 0 427.416 4.216 50 10 IICARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5cccc(C)c5)no4)cn3)CC2)cc1 ZINC000065097890 569104117 /nfs/dbraw/zinc/10/41/17/569104117.db2.gz IERIHAFEJJDZEG-UHFFFAOYSA-N 0 0 427.508 4.442 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)C[C@@H](c1cccc(OCC)c1O)N2 ZINC000065298345 569131978 /nfs/dbraw/zinc/13/19/78/569131978.db2.gz ONRWXFXQLDGKPZ-NRFANRHFSA-N 0 0 437.540 4.263 50 10 biogenic IICARN Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000017040928 569171482 /nfs/dbraw/zinc/17/14/82/569171482.db2.gz LPXIAEXRLUQDSZ-MHZLTWQESA-N 0 0 442.607 4.354 50 10 IICARN Cc1cccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1 ZINC000017135496 569174357 /nfs/dbraw/zinc/17/43/57/569174357.db2.gz WXNUBKBLBLMUSL-AREMUKBSSA-N 0 0 449.620 4.139 50 10 IICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\c2ccc(OC)c(O)c2)cc1 ZINC000027550376 569271943 /nfs/dbraw/zinc/27/19/43/569271943.db2.gz FTLFFLGUNHPJEK-MOSHPQCFSA-N 0 0 445.431 4.152 50 10 IICARN CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000027570061 569273144 /nfs/dbraw/zinc/27/31/44/569273144.db2.gz ALOWJGUVGIUFQV-AQTBWJFISA-N 0 0 431.414 4.278 50 10 IICARN COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)cc1 ZINC000027572549 569273652 /nfs/dbraw/zinc/27/36/52/569273652.db2.gz APIAWDURXYXEER-UPRLQIEJSA-N 0 0 435.505 4.320 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(OC(F)F)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013145365 569311781 /nfs/dbraw/zinc/31/17/81/569311781.db2.gz QKQUUKDAILVROT-UHFFFAOYSA-N 0 0 443.402 4.464 50 10 IICARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)o1 ZINC000020239015 569357636 /nfs/dbraw/zinc/35/76/36/569357636.db2.gz JHLXBNLPGLLOHB-IREIBJAOSA-N 0 0 449.370 4.345 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)NCCC4=CCCCC4)cs3)CC2)cc1 ZINC000096386299 569398442 /nfs/dbraw/zinc/39/84/42/569398442.db2.gz GIAHLSLUQPHGAQ-UHFFFAOYSA-N 0 0 426.586 4.099 50 10 IICARN O=C(Cn1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc21)NC[C@@H]1CCCO1 ZINC000003648608 569455651 /nfs/dbraw/zinc/45/56/51/569455651.db2.gz PYGUOUXPSNUWBQ-MZYRPWKCSA-N 0 0 435.911 4.083 50 10 IICARN CC(C)(C)OC(=O)N1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000218046269 569456101 /nfs/dbraw/zinc/45/61/01/569456101.db2.gz ACFQTYKEPZAXKI-UHFFFAOYSA-N 0 0 426.469 4.015 50 10 biogenic IICARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(C)n(-c2cccc(Br)c2)c1C ZINC000008872522 569480920 /nfs/dbraw/zinc/48/09/20/569480920.db2.gz NPGGAKOJVGBFGE-ZDLGFXPLSA-N 0 0 429.314 4.159 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccccc4[N+](=O)[O-])c4ccccc34)C2=N)S1 ZINC000008916717 569485815 /nfs/dbraw/zinc/48/58/15/569485815.db2.gz OUROVMKBKAEFLO-HJTUMBPSSA-N 0 0 444.476 4.237 50 10 IICARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(O)c2)c1 ZINC000245296687 569502417 /nfs/dbraw/zinc/50/24/17/569502417.db2.gz ORUDZAJOEHNUPV-CLOONOSVSA-N 0 0 448.475 4.366 50 10 IICARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1 ZINC000069435936 569506461 /nfs/dbraw/zinc/50/64/61/569506461.db2.gz CMMXOCOVGNSAKH-LOSJGSFVSA-N 0 0 438.568 4.132 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCCC[C@H]1c1cccnc1 ZINC000009253219 569516133 /nfs/dbraw/zinc/51/61/33/569516133.db2.gz WHDBAOTXDSVWFQ-FDIDWWNZSA-N 0 0 429.592 4.098 50 10 biogenic IICARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000009293424 569520236 /nfs/dbraw/zinc/52/02/36/569520236.db2.gz OHDHXBBINAYSEH-GPMQGLMRSA-N 0 0 435.406 4.415 50 10 IICARN COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5ccco5)SC4=NC3=O)c2C)c1 ZINC000009307287 569521415 /nfs/dbraw/zinc/52/14/15/569521415.db2.gz ALYKMQBFUIKNRN-KKVJOTPGSA-N 0 0 445.504 4.363 50 10 IICARN COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(SC)SC3=NC2=O)c1C ZINC000009309646 569521674 /nfs/dbraw/zinc/52/16/74/569521674.db2.gz XUUCBDBMKQEFQN-VRENQZFPSA-N 0 0 425.539 4.042 50 10 IICARN CN(C)c1ccc([C@H]2c3ccccc3C=CN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009360447 569525762 /nfs/dbraw/zinc/52/57/62/569525762.db2.gz AFTHQUFUDXGHKU-QHCPKHFHSA-N 0 0 435.505 4.425 50 10 IICARN CN1C(=O)/C(=C\c2ccc(C(=O)NCCc3c[nH]c4ccc(F)cc34)cc2)SC1=S ZINC000009429452 569533715 /nfs/dbraw/zinc/53/37/15/569533715.db2.gz LRTHIVCTBPKWNQ-VXLYETTFSA-N 0 0 439.537 4.111 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c(C)n1-c1ccccc1 ZINC000009477522 569539224 /nfs/dbraw/zinc/53/92/24/569539224.db2.gz XNGLHBWHZAMEAS-AREMUKBSSA-N 0 0 441.487 4.490 50 10 IICARN CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)C[C@@H]1c1ccccc1O ZINC000009489509 569540007 /nfs/dbraw/zinc/54/00/07/569540007.db2.gz GQYVOZHODFWNDC-HSZRJFAPSA-N 0 0 449.532 4.199 50 10 IICARN Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c(C)n1-c1ccccn1 ZINC000009945487 569574113 /nfs/dbraw/zinc/57/41/13/569574113.db2.gz OMEDUUFNZRAFGD-UHFFFAOYSA-N 0 0 430.537 4.453 50 10 IICARN O=C(NN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S)c1ccc(Cl)cc1 ZINC000010232936 569579380 /nfs/dbraw/zinc/57/93/80/569579380.db2.gz YPPLXSSCYGNEOO-YVLHZVERSA-N 0 0 428.922 4.205 50 10 IICARN CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S ZINC000006178480 193888655 /nfs/dbraw/zinc/88/86/55/193888655.db2.gz VMWRTHJXDGDFAF-WOJGMQOQSA-N 0 0 430.507 4.404 50 10 IICARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1CCN(c2ccc(F)cc2)CC1 ZINC000002272645 132251061 /nfs/dbraw/zinc/25/10/61/132251061.db2.gz OZAILRBZZNBKLI-OCEACIFDSA-N 0 0 425.464 4.313 50 10 IICARN COc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1OC ZINC000002407791 132253940 /nfs/dbraw/zinc/25/39/40/132253940.db2.gz KLMUZHPZYMNQHX-DEDYPNTBSA-N 0 0 443.956 4.150 50 10 IICARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(C)ccc3N(C)C(C)(C)C2=S)S1 ZINC000004046801 132268901 /nfs/dbraw/zinc/26/89/01/132268901.db2.gz DBQWLNUEQQKHKQ-UHFFFAOYSA-N 0 0 435.592 4.300 50 10 IICARN CN(C)c1ccc(CNC(=O)c2cccc(NC(=O)N3CCSc4ncccc43)c2)cc1 ZINC000008594684 132284674 /nfs/dbraw/zinc/28/46/74/132284674.db2.gz FPQWFIBAEDYTPB-UHFFFAOYSA-N 0 0 447.564 4.222 50 10 IICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000015800444 520634725 /nfs/dbraw/zinc/63/47/25/520634725.db2.gz LDMKOPGJLBEHCA-UYRXBGFRSA-N 0 0 431.535 4.041 50 10 IICARN CCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)ccc1OS(C)(=O)=O ZINC000016192948 520635904 /nfs/dbraw/zinc/63/59/04/520635904.db2.gz XVRTUEAHGRUNQY-PDGQHHTCSA-N 0 0 449.575 4.138 50 10 IICARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000022309559 520636077 /nfs/dbraw/zinc/63/60/77/520636077.db2.gz UMCSOOFIDSKMPK-WQRHYEAKSA-N 0 0 430.507 4.404 50 10 IICARN CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OC ZINC000034720755 520849187 /nfs/dbraw/zinc/84/91/87/520849187.db2.gz LSLJLZVDGWOICW-GZTJUZNOSA-N 0 0 448.953 4.294 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000016839586 521408996 /nfs/dbraw/zinc/40/89/96/521408996.db2.gz YEGNUNXKEDOQEV-YVEFUNNKSA-N 0 0 444.578 4.491 50 10 IICARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(C)n(-c2ccc(Br)cc2)c1C ZINC000017299686 522866243 /nfs/dbraw/zinc/86/62/43/522866243.db2.gz RXYLUSUZSQBIEJ-WQRHYEAKSA-N 0 0 429.314 4.159 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000012556035 523264447 /nfs/dbraw/zinc/26/44/47/523264447.db2.gz YRFFEEKXMWVFFU-UHFFFAOYSA-N 0 0 448.894 4.016 50 10 IICARN COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C2)c2ccccc12 ZINC000012563161 523640562 /nfs/dbraw/zinc/64/05/62/523640562.db2.gz LRUAYHRAVYMNLY-FQEVSTJZSA-N 0 0 445.563 4.083 50 10 IICARN Cc1ccsc1/C=C1\SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000012463208 525815470 /nfs/dbraw/zinc/81/54/70/525815470.db2.gz UEATZPFCOWJWHA-WJDWOHSUSA-N 0 0 427.576 4.260 50 10 IICARN C[C@H](C(=O)N1CCCC[C@@H]1c1cccnc1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009253459 525965868 /nfs/dbraw/zinc/96/58/68/525965868.db2.gz MZIJFTQMUGABSG-SSPMVUGISA-N 0 0 443.619 4.487 50 10 biogenic IICARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2ccccc2Cl)cc1 ZINC000035960336 525987172 /nfs/dbraw/zinc/98/71/72/525987172.db2.gz GGRGKDZLDZSFOV-HSZRJFAPSA-N 0 0 448.954 4.437 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c(C)n1-c1ccccc1 ZINC000012534553 526203816 /nfs/dbraw/zinc/20/38/16/526203816.db2.gz CIUJZUFCUYHXBF-MHZLTWQESA-N 0 0 441.531 4.451 50 10 IICARN Cc1cc(C(=O)COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c(C)n1-c1ccc(C)cc1 ZINC000021511118 526209866 /nfs/dbraw/zinc/20/98/66/526209866.db2.gz FKDMOFDZZYPMIU-UHFFFAOYSA-N 0 0 438.568 4.413 50 10 IICARN O=C(NCCCN1CCOCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000020489471 527672483 /nfs/dbraw/zinc/67/24/83/527672483.db2.gz LUQVTWZSEYUCTN-UHFFFAOYSA-N 0 0 443.591 4.475 50 10 IICARN COc1ccc(N2CCN(c3nc4ccccc4n3CC(=O)c3ccccc3)CC2)cc1 ZINC000003399115 536702425 /nfs/dbraw/zinc/70/24/25/536702425.db2.gz ZOAFZBYTZLLJRI-UHFFFAOYSA-N 0 0 426.520 4.254 50 10 IICARN COCCN1C(=O)/C(=C\c2cc3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000012948425 536853492 /nfs/dbraw/zinc/85/34/92/536853492.db2.gz KFBJPUHVRFCJEW-XMHGGMMESA-N 0 0 427.595 4.381 50 10 IICARN O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 ZINC000000693680 555542371 /nfs/dbraw/zinc/54/23/71/555542371.db2.gz IMWXSXVSSIYEJV-UHFFFAOYSA-N 0 0 430.412 4.177 50 10 IICARN O=C1C(=CNc2cccnc2Cl)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000000984651 555594523 /nfs/dbraw/zinc/59/45/23/555594523.db2.gz ZCALVNCYDJIMKT-UHFFFAOYSA-N 0 0 430.936 4.487 50 10 IICARN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1OC ZINC000001146900 555654151 /nfs/dbraw/zinc/65/41/51/555654151.db2.gz FQRBVEMDIKTYCV-VCHYOVAHSA-N 0 0 447.509 4.182 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)S1 ZINC000001152613 555657333 /nfs/dbraw/zinc/65/73/33/555657333.db2.gz GXGFYEVWPUYUHD-MFOYZWKCSA-N 0 0 449.301 4.274 50 10 IICARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1 ZINC000001165156 555663590 /nfs/dbraw/zinc/66/35/90/555663590.db2.gz YSVKVJZPIOBMKV-GZTJUZNOSA-N 0 0 449.454 4.133 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)SC2=S)cc1OC ZINC000001189931 555675529 /nfs/dbraw/zinc/67/55/29/555675529.db2.gz VUTRZRBGTZNAGK-PDGQHHTCSA-N 0 0 430.507 4.056 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(Cl)c1 ZINC000001189504 555675550 /nfs/dbraw/zinc/67/55/50/555675550.db2.gz PVURYIVWGSOHIN-MFOYZWKCSA-N 0 0 446.937 4.299 50 10 IICARN COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Br)C1=O ZINC000001208906 555681686 /nfs/dbraw/zinc/68/16/86/555681686.db2.gz DYUJASKLDVLUKX-GDNBJRDFSA-N 0 0 449.351 4.004 50 10 IICARN CN(C)c1ccc([C@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000001211381 555682199 /nfs/dbraw/zinc/68/21/99/555682199.db2.gz OJAMODUUQZKLLK-VXKWHMMOSA-N 0 0 445.906 4.159 50 10 IICARN COC(=O)c1ccc(/C=C2/N=C(c3ccc(OC)cc3)N(c3ccc(F)cc3)C2=O)cc1 ZINC000001212845 555682727 /nfs/dbraw/zinc/68/27/27/555682727.db2.gz FJRIFFNEUYUWCX-PXLXIMEGSA-N 0 0 430.435 4.455 50 10 IICARN COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)C(C(=O)OC)=C1C ZINC000002053967 555729808 /nfs/dbraw/zinc/72/98/08/555729808.db2.gz CIVVLXOLYOVAAF-JCMHNJIXSA-N 0 0 436.552 4.420 50 10 IICARN Cc1cccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)c1 ZINC000002317902 555768317 /nfs/dbraw/zinc/76/83/17/555768317.db2.gz WYXJHSXAGGNPIL-PFONDFGASA-N 0 0 431.336 4.486 50 10 IICARN COc1ccc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)cc1OC ZINC000008496946 556186864 /nfs/dbraw/zinc/18/68/64/556186864.db2.gz WZZHSOYVPKRTPQ-MHWRWJLKSA-N 0 0 448.260 4.115 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000008766291 556212291 /nfs/dbraw/zinc/21/22/91/556212291.db2.gz UMCJCWDCMOSYKD-WJDWOHSUSA-N 0 0 447.925 4.478 50 10 IICARN Cn1c(/C=C/c2c[nH]c3ccccc23)nc2ccc(I)cc2c1=O ZINC000009046423 556242781 /nfs/dbraw/zinc/24/27/81/556242781.db2.gz YYPPCLZNVSYIBT-RMKNXTFCSA-N 0 0 427.245 4.190 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1 ZINC000013739330 556298113 /nfs/dbraw/zinc/29/81/13/556298113.db2.gz QLUVZAPLFQGAJY-PDGQHHTCSA-N 0 0 428.535 4.021 50 10 IICARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\C(=N)N3C(C)=CSC3=NC2=O)c1C ZINC000013811068 556312263 /nfs/dbraw/zinc/31/22/63/556312263.db2.gz NKHWFBNVGMHCNT-FYVIMBDTSA-N 0 0 437.481 4.178 50 10 IICARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C ZINC000014009576 556354479 /nfs/dbraw/zinc/35/44/79/556354479.db2.gz VTXUGKVHJBBVRP-QPHMKDBKSA-N 0 0 434.536 4.254 50 10 IICARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000011859680 556368096 /nfs/dbraw/zinc/36/80/96/556368096.db2.gz BKRRYNQFMLLPRD-JOEZZVDMSA-N 0 0 439.518 4.381 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[NH+](C)C)cc1 ZINC000032593801 556407230 /nfs/dbraw/zinc/40/72/30/556407230.db2.gz LKGVKTUQXQMOJD-DEOSSOPVSA-N 0 0 432.568 4.319 50 10 IICARN Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C\c3ccc(Br)o3)C2=N)S1 ZINC000032666594 556417540 /nfs/dbraw/zinc/41/75/40/556417540.db2.gz QRVMJMLZYMDAKB-JLZHIMPBSA-N 0 0 445.298 4.049 50 10 IICARN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OC ZINC000015012053 556483385 /nfs/dbraw/zinc/48/33/85/556483385.db2.gz AOQAJFPKIMYJGO-LDADJPATSA-N 0 0 435.567 4.171 50 10 IICARN Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=C2SC(=S)NC2=O)cc1 ZINC000016115864 556584106 /nfs/dbraw/zinc/58/41/06/556584106.db2.gz AMMLRJXASLDSNQ-UNOMPAQXSA-N 0 0 441.555 4.405 50 10 IICARN Cc1cc(C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)n1-c1ccc(Cl)cc1 ZINC000034878943 556585244 /nfs/dbraw/zinc/58/52/44/556585244.db2.gz QUZIVFVBYLJFIK-UHFFFAOYSA-N 0 0 434.927 4.299 50 10 IICARN O=C(Nc1c(Cl)cc(Br)c2c1C(=O)c1ccccc1C2=O)C(F)(F)F ZINC000016182899 556587175 /nfs/dbraw/zinc/58/71/75/556587175.db2.gz ZCXYDDBTTNDFSH-UHFFFAOYSA-N 0 0 432.579 4.379 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c([N+](=O)[O-])c1 ZINC000016215621 556591595 /nfs/dbraw/zinc/59/15/95/556591595.db2.gz MUEVCQPXPDMMBT-UHFFFAOYSA-N 0 0 447.491 4.145 50 10 IICARN CCOC(=O)COc1ccccc1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O ZINC000016225661 556592270 /nfs/dbraw/zinc/59/22/70/556592270.db2.gz DNBRADFYALKYBG-HKWRFOASSA-N 0 0 441.574 4.463 50 10 IICARN CCN(CC)c1ccc(/C=C2/SC(=S)N(C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000408822649 556751195 /nfs/dbraw/zinc/75/11/95/556751195.db2.gz QEWASRXNYHMLGL-LDADJPATSA-N 0 0 441.534 4.483 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCCC4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000020356475 557010487 /nfs/dbraw/zinc/01/04/87/557010487.db2.gz IORCZNSHSQHKFO-IJFTXDGJSA-N 0 0 432.553 4.157 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000020356337 557010542 /nfs/dbraw/zinc/01/05/42/557010542.db2.gz KPULISZFHKSTMJ-HRGNJQJKSA-N 0 0 432.553 4.075 50 10 IICARN O=C(C1=CN(c2ccc(F)c(F)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 ZINC000048990201 557083650 /nfs/dbraw/zinc/08/36/50/557083650.db2.gz JYNDMPVDCCVOEL-UHFFFAOYSA-N 0 0 438.883 4.398 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1OC ZINC000023410557 557091056 /nfs/dbraw/zinc/09/10/56/557091056.db2.gz VMHJTTZDAWNODE-GDNBJRDFSA-N 0 0 432.479 4.026 50 10 IICARN COc1ccc(CCn2c3c(c4ccc(OC)c(OC)c4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000604404384 557247168 /nfs/dbraw/zinc/24/71/68/557247168.db2.gz MOQRFYHWRZULOL-UHFFFAOYSA-N 0 0 441.483 4.481 50 10 biogenic IICARN CC(C)(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCc3ccco3)C2=O)cc1 ZINC000027020272 557254908 /nfs/dbraw/zinc/25/49/08/557254908.db2.gz MCYBODDICQUAPJ-AQTBWJFISA-N 0 0 428.579 4.485 50 10 IICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100424585 557402397 /nfs/dbraw/zinc/40/23/97/557402397.db2.gz QOOTZLYGDYDHFK-KGENOOAVSA-N 0 0 444.403 4.346 50 10 IICARN O=C1/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1c1cccc(Cl)c1 ZINC000051330816 557507422 /nfs/dbraw/zinc/50/74/22/557507422.db2.gz PETRUQNORLCMFK-FMQZQXMHSA-N 0 0 442.905 4.316 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)N1CCCC[C@@H]1c1cccnc1 ZINC000008997184 562966483 /nfs/dbraw/zinc/96/64/83/562966483.db2.gz XPOSSRIPTPYRCF-GEBKJHSDSA-N 0 0 441.553 4.176 50 10 IICARN CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCOCC3)c21 ZINC000020437105 563024801 /nfs/dbraw/zinc/02/48/01/563024801.db2.gz MOYCVQNAQRFXAY-UHFFFAOYSA-N 0 0 440.565 4.185 50 10 IICARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000102758870 568621591 /nfs/dbraw/zinc/62/15/91/568621591.db2.gz PWGSGXKGZUSYKQ-KMDXXIMOSA-N 0 0 444.487 4.232 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000001161829 568664632 /nfs/dbraw/zinc/66/46/32/568664632.db2.gz XWTWHVUXSIIEFL-GDNBJRDFSA-N 0 0 428.828 4.134 50 10 IICARN CC[C@@H](C)c1ccccc1OCCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000001219091 568740797 /nfs/dbraw/zinc/74/07/97/568740797.db2.gz JQQNHZVUEOVXHK-MRXNPFEDSA-N 0 0 447.560 4.148 50 10 IICARN COc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3ccccc3O)N2)cc1OC ZINC000053363258 568866569 /nfs/dbraw/zinc/86/65/69/568866569.db2.gz CLEAOMNBWGEQGZ-DFBJGRDBSA-N 0 0 432.476 4.361 50 10 IICARN CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)N(C)C1=O ZINC000575443085 568868423 /nfs/dbraw/zinc/86/84/23/568868423.db2.gz ZVOYWVZQZCHJRF-PDGQHHTCSA-N 0 0 442.899 4.142 50 10 IICARN CN(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000097600810 568899879 /nfs/dbraw/zinc/89/98/79/568899879.db2.gz IHKZBHLSZFXOLE-LICLKQGHSA-N 0 0 449.454 4.446 50 10 IICARN O=C(c1ccsc1)c1coc2ccc(O)c(CN3CCN(Cc4cccnc4)CC3)c21 ZINC000253413794 568903289 /nfs/dbraw/zinc/90/32/89/568903289.db2.gz VRJUAVYFIANTQC-UHFFFAOYSA-N 0 0 433.533 4.144 50 10 IICARN CCOc1ccc2c(c1)/C(=C1/SC(=S)N(Cc3ccc(Cl)cc3)C1=O)C(=O)N2 ZINC000001798011 568908255 /nfs/dbraw/zinc/90/82/55/568908255.db2.gz XWRASXKDJVPHNE-MSUUIHNZSA-N 0 0 430.938 4.462 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cc(NC(=O)C(C)C)cc4nc(C)ccc43)CC2)cc1 ZINC000065136025 569110242 /nfs/dbraw/zinc/11/02/42/569110242.db2.gz OLOQHCYZGYXWED-UHFFFAOYSA-N 0 0 446.551 4.109 50 10 IICARN CN(C)c1ccc(CNC(=O)c2cc3c(s2)CCN(C(=O)c2ccc(F)cc2)C3)cc1 ZINC000065201610 569116252 /nfs/dbraw/zinc/11/62/52/569116252.db2.gz KYISAOKSPWYMDJ-UHFFFAOYSA-N 0 0 437.540 4.082 50 10 IICARN COc1ccc2c3c(n(CCc4ccc(O)cc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000524731055 569126292 /nfs/dbraw/zinc/12/62/92/569126292.db2.gz IQNWHBSVBGNDSJ-UHFFFAOYSA-N 0 0 427.456 4.178 50 10 biogenic IICARN CCc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(CC)cc3)SC2=S)s1 ZINC000016872849 569165242 /nfs/dbraw/zinc/16/52/42/569165242.db2.gz GAJQILBWPKIPTQ-NTCAYCPXSA-N 0 0 446.623 4.283 50 10 IICARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000017050916 569171797 /nfs/dbraw/zinc/17/17/97/569171797.db2.gz KTNXBBSIRWNUCU-AREMUKBSSA-N 0 0 449.620 4.139 50 10 IICARN O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027531211 569265872 /nfs/dbraw/zinc/26/58/72/569265872.db2.gz HDHVNZXWOCKKIK-UHFFFAOYSA-N 0 0 431.400 4.356 50 10 IICARN COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)cc1 ZINC000020071056 569333614 /nfs/dbraw/zinc/33/36/14/569333614.db2.gz JLBGWTJPMBEFJB-RDPSFJRHSA-N 0 0 430.460 4.430 50 10 IICARN COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)cc2Cl)c1 ZINC000020236721 569357390 /nfs/dbraw/zinc/35/73/90/569357390.db2.gz WPHJPIWKQQGFNJ-LEJACGOASA-N 0 0 437.839 4.018 50 10 IICARN COc1cc(OC)c(-n2c(C)cc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)c2C)cc1Cl ZINC000020236947 569357492 /nfs/dbraw/zinc/35/74/92/569357492.db2.gz WOIXUNMRZQOWMD-OGUWXHFSSA-N 0 0 440.887 4.215 50 10 IICARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1 ZINC000095470938 569371837 /nfs/dbraw/zinc/37/18/37/569371837.db2.gz CKSZNJUSAOXIBT-UYRXBGFRSA-N 0 0 446.960 4.135 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003372966 569448573 /nfs/dbraw/zinc/44/85/73/569448573.db2.gz CXWHYZJKSWIAJK-UHFFFAOYSA-N 0 0 443.402 4.464 50 10 IICARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)N4CCCCC4)c3[C@@H]12 ZINC000217767583 569452957 /nfs/dbraw/zinc/45/29/57/569452957.db2.gz WNRJKJZXLTXFTK-SANMLTNESA-N 0 0 442.563 4.191 50 10 biogenic IICARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1 ZINC000008765581 569474810 /nfs/dbraw/zinc/47/48/10/569474810.db2.gz BSHZYJGYBGYUJJ-PDGQHHTCSA-N 0 0 426.519 4.035 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C)c3)C2=O)cc1OC ZINC000008819057 569477087 /nfs/dbraw/zinc/47/70/87/569477087.db2.gz UETHZOFEBNIQFN-UYRXBGFRSA-N 0 0 442.562 4.242 50 10 IICARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000245311322 569502640 /nfs/dbraw/zinc/50/26/40/569502640.db2.gz NKXRAMBQNGIYDP-UMFSSWHCSA-N 0 0 444.487 4.232 50 10 IICARN O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000069592527 569508757 /nfs/dbraw/zinc/50/87/57/569508757.db2.gz ZUOYWVJTGOCIAH-VXKWHMMOSA-N 0 0 426.513 4.163 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000009210120 569511625 /nfs/dbraw/zinc/51/16/25/569511625.db2.gz BVDDWNPRFNPZJM-JXOFPYFMSA-N 0 0 440.532 4.465 50 10 IICARN C[C@H](C(=O)NCCc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000009215793 569512048 /nfs/dbraw/zinc/51/20/48/569512048.db2.gz RTIAZHYTOJDMRG-CTFRJJSNSA-N 0 0 435.574 4.117 50 10 IICARN COc1ccc(/C=C2/C(=N)N3N=C(Cc4ccc(Cl)cc4)SC3=NC2=O)cc1OC ZINC000009303598 569520999 /nfs/dbraw/zinc/52/09/99/569520999.db2.gz YMGHRZFWBCJQMV-POCCGPMPSA-N 0 0 440.912 4.219 50 10 IICARN CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000009333884 569523254 /nfs/dbraw/zinc/52/32/54/569523254.db2.gz NYAOIZJXJZAAAS-MRXNPFEDSA-N 0 0 428.341 4.001 50 10 IICARN O=C(COC(=O)CCc1ccccc1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000009335196 569523311 /nfs/dbraw/zinc/52/33/11/569523311.db2.gz KKOJAVJACDYHEX-UHFFFAOYSA-N 0 0 447.874 4.230 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)cc1 ZINC000041076287 569526378 /nfs/dbraw/zinc/52/63/78/569526378.db2.gz JBJVPGLZFCAZKS-DTXXBIOTSA-N 0 0 447.442 4.284 50 10 IICARN C[C@@H](C(=O)N1CCCC[C@H]1c1cccnc1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000009433865 569534627 /nfs/dbraw/zinc/53/46/27/569534627.db2.gz JOYYRXNCKHUNDT-JIUVDOBVSA-N 0 0 427.551 4.018 50 10 biogenic IICARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)S1 ZINC000009434623 569534774 /nfs/dbraw/zinc/53/47/74/569534774.db2.gz OGKWCMGPFHUFQF-MFOYZWKCSA-N 0 0 449.301 4.274 50 10 IICARN CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)s1 ZINC000009444738 569535813 /nfs/dbraw/zinc/53/58/13/569535813.db2.gz FYYIPOLPVYCRQM-NTCAYCPXSA-N 0 0 446.623 4.419 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1-c1cccc(F)c1 ZINC000009468428 569538590 /nfs/dbraw/zinc/53/85/90/569538590.db2.gz OUZNIQDGLDGMQE-AREMUKBSSA-N 0 0 445.494 4.200 50 10 IICARN Cc1cc(C(=O)Cn2cnc3ccsc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009672426 569558811 /nfs/dbraw/zinc/55/88/11/569558811.db2.gz LOMFGHHYEGERCQ-UHFFFAOYSA-N 0 0 429.448 4.350 50 10 IICARN C[C@H](NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Cl)cc1 ZINC000009703750 569561356 /nfs/dbraw/zinc/56/13/56/569561356.db2.gz FYXWOPXHTAPNMW-AWEZNQCLSA-N 0 0 447.874 4.150 50 10 IICARN O=C(c1cccc([N+](=O)[O-])c1)N1C(=O)/C(=C\c2cccc(Br)c2)SC1=S ZINC000033907949 569584957 /nfs/dbraw/zinc/58/49/57/569584957.db2.gz NZQHZFZUEIIWMO-RIYZIHGNSA-N 0 0 449.307 4.399 50 10 IICARN CCOc1cc(/C=C2\SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)ccc1O ZINC000001890487 132247438 /nfs/dbraw/zinc/24/74/38/132247438.db2.gz TZRQZLBSCCZMIY-MOSHPQCFSA-N 0 0 443.956 4.237 50 10 IICARN Cc1cccc(N2CCN(C3=NC(=O)C(=Cc4c[nH]nc4-c4ccccc4)S3)CC2)c1 ZINC000008682614 132290230 /nfs/dbraw/zinc/29/02/30/132290230.db2.gz NIODHFWLUWHXCB-RCCKNPSSSA-N 0 0 429.549 4.178 50 10 aggregator IICARN O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(Cl)cc1 ZINC000008817778 132294862 /nfs/dbraw/zinc/29/48/62/132294862.db2.gz QTKYMZFFZYMFMJ-QGOAFFKASA-N 0 0 428.901 4.041 50 10 IICARN O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C/c1ccc(Cl)cc1 ZINC000009161362 132307376 /nfs/dbraw/zinc/30/73/76/132307376.db2.gz HHMILKFLHGYWRD-QGOAFFKASA-N 0 0 428.901 4.041 50 10 IICARN CC[C@@H](C)N1C(=O)/C(=C/c2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)NC1=S ZINC000009452870 132318121 /nfs/dbraw/zinc/31/81/21/132318121.db2.gz LYRIIAPEFWBJHG-WNSCPLKPSA-N 0 0 433.577 4.065 50 10 IICARN CCn1c(-c2ccc(C)cc2)cnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009635257 132324151 /nfs/dbraw/zinc/32/41/51/132324151.db2.gz SHPGUYDPBZKTAL-UHFFFAOYSA-N 0 0 436.581 4.446 50 10 IICARN CCN1CCCc2cc(CN(C(=O)Cn3c4ccccc4oc3=O)C3CCCC3)ccc21 ZINC000009688473 132325922 /nfs/dbraw/zinc/32/59/22/132325922.db2.gz XDTKKTMQVWNUFZ-UHFFFAOYSA-N 0 0 433.552 4.338 50 10 IICARN COc1ccc(C(=O)N[C@H](C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)C(C)C)cc1 ZINC000009963017 132332983 /nfs/dbraw/zinc/33/29/83/132332983.db2.gz NKXQWGRPKKMJDG-DEOSSOPVSA-N 0 0 437.584 4.099 50 10 IICARN CCOc1cc(C=C2SC(NC3CCCC3)=NC2=O)cc(Br)c1OC ZINC000020987500 520635664 /nfs/dbraw/zinc/63/56/64/520635664.db2.gz AVOJCUXNYZRQPU-GDNBJRDFSA-N 0 0 425.348 4.359 50 10 IICARN CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1[C@H](C)CC ZINC000012418680 521197347 /nfs/dbraw/zinc/19/73/47/521197347.db2.gz GMDAVSHOCNZABT-GOSISDBHSA-N 0 0 432.586 4.118 50 10 IICARN CN(C)c1ccc(CNC(=O)CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000035528888 522187498 /nfs/dbraw/zinc/18/74/98/522187498.db2.gz IYZFAIQHGPYFTC-UHFFFAOYSA-N 0 0 428.964 4.356 50 10 IICARN CN(C)c1ccc(CNC(=O)COc2ccccc2-c2nnc(-c3ccccc3)o2)cc1 ZINC000015733434 522192111 /nfs/dbraw/zinc/19/21/11/522192111.db2.gz ZSXOMJJIFOOEQK-UHFFFAOYSA-N 0 0 428.492 4.165 50 10 IICARN CN(C)c1ccc([C@@H](CNS(=O)(=O)CCc2ccccc2)N2CCc3ccccc32)cc1 ZINC000015780717 522245532 /nfs/dbraw/zinc/24/55/32/522245532.db2.gz YAOCWYMZVBCYRS-AREMUKBSSA-N 0 0 449.620 4.019 50 10 IICARN COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C/c1cccc(Br)c1 ZINC000033332400 522866587 /nfs/dbraw/zinc/86/65/87/522866587.db2.gz ZWXRHCOCPAZQET-XMHGGMMESA-N 0 0 426.310 4.364 50 10 IICARN COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1O ZINC000016675856 523884496 /nfs/dbraw/zinc/88/44/96/523884496.db2.gz CUABNDUAKHDGKO-UHFFFAOYSA-N 0 0 430.485 4.149 50 10 IICARN COc1ccc(N2CCN(C(=O)CCS[C@@H]3CCc4ccccc4NC3=O)CC2)cc1 ZINC000012325137 524408754 /nfs/dbraw/zinc/40/87/54/524408754.db2.gz QIBUKKLDEHDZKQ-JOCHJYFZSA-N 0 0 439.581 4.070 50 10 IICARN COc1ccc(N2CCN([C@H](C)C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 ZINC000012630806 524435175 /nfs/dbraw/zinc/43/51/75/524435175.db2.gz AKDHCFUHLPSKAA-HSZRJFAPSA-N 0 0 443.591 4.435 50 10 IICARN O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000009253431 526705827 /nfs/dbraw/zinc/70/58/27/526705827.db2.gz QWNWOBZYKBYDSC-XZHCKZKCSA-N 0 0 447.585 4.284 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@H](c3ccc(C)cc3)CC4=O)CC2)cc1 ZINC000010156607 536701895 /nfs/dbraw/zinc/70/18/95/536701895.db2.gz MJAREKVBSRUOAI-FQEVSTJZSA-N 0 0 428.536 4.033 50 10 IICARN Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000001006048 555601047 /nfs/dbraw/zinc/60/10/47/555601047.db2.gz KLTIEFBWOBEBKF-UDWIEESQSA-N 0 0 441.553 4.148 50 10 IICARN COC(=O)c1c(NC(=O)C[C@H]2Nc3cccc4cccc(c43)NC2=O)sc2c1CCCC2 ZINC000001049894 555612690 /nfs/dbraw/zinc/61/26/90/555612690.db2.gz SQOGNPGJYNOEEQ-QGZVFWFLSA-N 0 0 449.532 4.328 50 10 IICARN CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OCC ZINC000001147512 555654316 /nfs/dbraw/zinc/65/43/16/555654316.db2.gz SUXPXEBOCBJBFA-CPNJWEJPSA-N 0 0 443.546 4.433 50 10 IICARN Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1 ZINC000001504719 555702108 /nfs/dbraw/zinc/70/21/08/555702108.db2.gz GUMULBSGKTWCED-GDNBJRDFSA-N 0 0 433.352 4.304 50 10 IICARN CC(=O)[C@H](N=Nc1cc(C(F)(F)F)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000008385596 556161445 /nfs/dbraw/zinc/16/14/45/556161445.db2.gz DZEAVLGCIUOLBY-HIUCBWPRSA-N 0 0 439.781 4.208 50 10 IICARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000009016065 556241268 /nfs/dbraw/zinc/24/12/68/556241268.db2.gz FCLMQVQZZHAGMW-LICLKQGHSA-N 0 0 427.888 4.055 50 10 IICARN C[C@H](C(=O)NCCc1c[nH]c2ccccc12)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000013573648 556524004 /nfs/dbraw/zinc/52/40/04/556524004.db2.gz DOIQIEBTJCEUTF-VBEHJTROSA-N 0 0 441.603 4.178 50 10 IICARN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1OC ZINC000033313389 556560385 /nfs/dbraw/zinc/56/03/85/556560385.db2.gz AOQAJFPKIMYJGO-PDGQHHTCSA-N 0 0 435.567 4.171 50 10 IICARN CC1=NN(c2ccc(I)cc2)C(=O)C1=CNc1ccc(O)cc1C ZINC000015931903 556565452 /nfs/dbraw/zinc/56/54/52/556565452.db2.gz WTVOQGXWIHTBKS-YBEGLDIGSA-N 0 0 433.249 4.024 50 10 IICARN Cc1cc(C(=O)COC(=O)c2sc3[nH]c(C)nc(=O)c3c2C)c(C)n1-c1ccccc1 ZINC000016097242 556582719 /nfs/dbraw/zinc/58/27/19/556582719.db2.gz MGRGAALWOXDHFQ-UHFFFAOYSA-N 0 0 435.505 4.049 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000013770794 556730655 /nfs/dbraw/zinc/73/06/55/556730655.db2.gz PIQBAEHJJACIQW-LLXFEKPOSA-N 0 0 435.406 4.415 50 10 IICARN O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000058246132 556775289 /nfs/dbraw/zinc/77/52/89/556775289.db2.gz YJLKMHQXGMSVDY-FGZHOGPDSA-N 0 0 426.513 4.163 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cnc(N4CCCCC4)c4ccccc34)CC2)cc1 ZINC000033073167 556852518 /nfs/dbraw/zinc/85/25/18/556852518.db2.gz DVWQTMVJXNEJSZ-UHFFFAOYSA-N 0 0 430.552 4.196 50 10 IICARN CCc1ccc(N2N=C(C)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 ZINC000015659891 556867046 /nfs/dbraw/zinc/86/70/46/556867046.db2.gz OIFXMQMATHDQBP-DEDYPNTBSA-N 0 0 425.444 4.199 50 10 IICARN COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000000653734 557130028 /nfs/dbraw/zinc/13/00/28/557130028.db2.gz ZWXRHCOCPAZQET-RGEXLXHISA-N 0 0 426.310 4.364 50 10 IICARN O=C(CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)N1CCC(c2ccccc2)=N1 ZINC000011642170 557219171 /nfs/dbraw/zinc/21/91/71/557219171.db2.gz WZAXLAOFCIMCKB-NRFANRHFSA-N 0 0 446.576 4.458 50 10 IICARN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1ccc(Cn2cncn2)cc1 ZINC000100422636 557260517 /nfs/dbraw/zinc/26/05/17/557260517.db2.gz IITSXHCSFMFIAQ-QJOMJCCJSA-N 0 0 430.512 4.224 50 10 IICARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000102592018 557357007 /nfs/dbraw/zinc/35/70/07/557357007.db2.gz AHXVPDQBQNHWMS-XMHCIUCPSA-N 0 0 448.479 4.075 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)N3CCC[C@@H]3c3ccc(O)cc3)cc2F)C[C@H](C)O1 ZINC000225854092 557785476 /nfs/dbraw/zinc/78/54/76/557785476.db2.gz RTKPWBCKJZNRFU-HYFFOGBASA-N 0 0 427.520 4.192 50 10 IICARN Cc1ccccc1N1Oc2c(O)n(-c3ccccc3)c(O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000238899449 557842035 /nfs/dbraw/zinc/84/20/35/557842035.db2.gz GLPRDMNJRZUXOQ-HJOGWXRNSA-N 0 0 427.504 4.112 50 10 IICARN Cc1ccc(C2=NN[C@@]3(S2)c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C3=O)cc1 ZINC000022118508 557848706 /nfs/dbraw/zinc/84/87/06/557848706.db2.gz BCEZMMOINBXGPC-HSZRJFAPSA-N 0 0 430.489 4.301 50 10 IICARN COc1ccc(N2CCN([C@@H](CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946280 563142918 /nfs/dbraw/zinc/14/29/18/563142918.db2.gz UKRVAPHXMPOASZ-QHCPKHFHSA-N 0 0 435.524 4.078 50 10 IICARN Cc1nnc(NC(=O)CSc2ncc(-c3ccc(C)cc3)n2Cc2ccco2)s1 ZINC000044086203 568747599 /nfs/dbraw/zinc/74/75/99/568747599.db2.gz ZYHUVUAAFCONSV-UHFFFAOYSA-N 0 0 425.539 4.391 50 10 IICARN Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3cnc4n(c3=O)CCS4)n2n1 ZINC000001403924 568786854 /nfs/dbraw/zinc/78/68/54/568786854.db2.gz PHIFJJNXSRSSBA-UHFFFAOYSA-N 0 0 446.561 4.195 50 10 IICARN COc1ccc2oc(C)c(C(=O)NCc3ccc(N4C[C@@H](C)O[C@H](C)C4)c(F)c3)c2c1 ZINC000084026952 568789892 /nfs/dbraw/zinc/78/98/92/568789892.db2.gz ANFWYBWWPBZUGZ-HUUCEWRRSA-N 0 0 426.488 4.433 50 10 IICARN Cc1ccc(N2C(=O)CC(N3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)=C2[O-])cc1 ZINC000001440498 568807466 /nfs/dbraw/zinc/80/74/66/568807466.db2.gz LQYKGZNJNUAIKR-FNTDYBJHSA-N 0 0 442.949 4.182 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4cc(C)ccc4C)c3)C2=N)S1 ZINC000016115921 568870970 /nfs/dbraw/zinc/87/09/70/568870970.db2.gz LJXRTOXUYWJUCI-YNUQAMOLSA-N 0 0 434.521 4.400 50 10 IICARN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000016312113 568876655 /nfs/dbraw/zinc/87/66/55/568876655.db2.gz VNYOIGGGJNABRK-UDWIEESQSA-N 0 0 425.444 4.253 50 10 IICARN CN1CCCc2cc([C@@H](CNC(=O)c3ccc(C(C)(C)C)cc3)N3CCOCC3)ccc21 ZINC000016838364 569162786 /nfs/dbraw/zinc/16/27/86/569162786.db2.gz VLMADMCEKFSGNV-RUZDIDTESA-N 0 0 435.612 4.170 50 10 IICARN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2F)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000027519991 569218245 /nfs/dbraw/zinc/21/82/45/569218245.db2.gz CTRXAIHBNJLVQK-HMAPJEAMSA-N 0 0 448.454 4.210 50 10 IICARN Cc1cc(N)c(-n2cc3c(c2-c2ccc(C(C)(C)C)cc2)c(=O)n(C)c(=O)n3C)cc1C ZINC000002424805 569302539 /nfs/dbraw/zinc/30/25/39/569302539.db2.gz BJSJDGHJINAOPF-UHFFFAOYSA-N 0 0 430.552 4.191 50 10 IICARN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000013940136 569321443 /nfs/dbraw/zinc/32/14/43/569321443.db2.gz QBKVGEIORPJMJK-MFOYZWKCSA-N 0 0 434.876 4.173 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000020236619 569357391 /nfs/dbraw/zinc/35/73/91/569357391.db2.gz KFRWRYLXQDDRKK-GUOILJMFSA-N 0 0 431.448 4.063 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1cccs1)C[C@@H](c1cccc(OCC)c1O)N2 ZINC000080324902 569362214 /nfs/dbraw/zinc/36/22/14/569362214.db2.gz DZTXFCQPWRLNNE-KRWDZBQOSA-N 0 0 443.569 4.325 50 10 IICARN Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000096569949 569401460 /nfs/dbraw/zinc/40/14/60/569401460.db2.gz WMMNNKNNLIODNG-JMIUGGIZSA-N 0 0 433.439 4.055 50 10 IICARN COc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)cnc4ccc(F)cc43)CC2)cc1 ZINC000067288159 569467426 /nfs/dbraw/zinc/46/74/26/569467426.db2.gz RSTKWJBEZOGQFD-UHFFFAOYSA-N 0 0 448.542 4.335 50 10 IICARN Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(C)C1=O ZINC000008861542 569480020 /nfs/dbraw/zinc/48/00/20/569480020.db2.gz DUFPWCBFRMPZFG-LDADJPATSA-N 0 0 430.507 4.192 50 10 IICARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000008871661 569480852 /nfs/dbraw/zinc/48/08/52/569480852.db2.gz DFYQWNZJFAJQAF-AQTBWJFISA-N 0 0 441.534 4.387 50 10 IICARN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc2nccnc2c1 ZINC000008992231 569495322 /nfs/dbraw/zinc/49/53/22/569495322.db2.gz CTZQKGNOLMNIES-UYRXBGFRSA-N 0 0 434.546 4.250 50 10 IICARN C[C@@H](C(=O)N1CCCC[C@@H]1c1cccnc1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009253454 569516216 /nfs/dbraw/zinc/51/62/16/569516216.db2.gz MZIJFTQMUGABSG-QPMKFSPVSA-N 0 0 443.619 4.487 50 10 biogenic IICARN CCCCCCOc1ccccc1/C=C1\SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O ZINC000009361190 569525901 /nfs/dbraw/zinc/52/59/01/569525901.db2.gz BDABQPPRZAPDNE-CQUHBBLWSA-N 0 0 439.624 4.034 50 10 IICARN CN(C)c1ccc([C@@H]2c3ccccc3C=CN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009397356 569529291 /nfs/dbraw/zinc/52/92/91/569529291.db2.gz AFTHQUFUDXGHKU-HSZRJFAPSA-N 0 0 435.505 4.425 50 10 IICARN C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1cc(C)n(-c2ccccc2F)c1C ZINC000009470837 569538908 /nfs/dbraw/zinc/53/89/08/569538908.db2.gz DAVCBAMFHDAVLP-UHFFFAOYSA-N 0 0 432.451 4.086 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCc3ccccc32)cc1 ZINC000009529643 569544931 /nfs/dbraw/zinc/54/49/31/569544931.db2.gz FYUUKRNKSCBJKE-HSZRJFAPSA-N 0 0 429.520 4.015 50 10 IICARN CCOC(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(OC)cc2)n1C ZINC000009572315 569547684 /nfs/dbraw/zinc/54/76/84/569547684.db2.gz UIPMCQBEORJTDU-UHFFFAOYSA-N 0 0 425.510 4.003 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)CCC2 ZINC000009593889 569550542 /nfs/dbraw/zinc/55/05/42/569550542.db2.gz VDIQOCOJQYJQPY-MHZLTWQESA-N 0 0 441.531 4.233 50 10 IICARN COc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000001509802 132245863 /nfs/dbraw/zinc/24/58/63/132245863.db2.gz DWWMPKKKPIQMPW-UHFFFAOYSA-N 0 0 444.512 4.452 50 10 IICARN O=C1C(=CNCCc2ccccc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000002236383 132249837 /nfs/dbraw/zinc/24/98/37/132249837.db2.gz GNRMHAMFNZDHBE-UHFFFAOYSA-N 0 0 427.529 4.068 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)cc1 ZINC000009713665 132327123 /nfs/dbraw/zinc/32/71/23/132327123.db2.gz ODSOINFTMORQFH-VWLOTQADSA-N 0 0 442.515 4.112 50 10 IICARN Cc1nn(CC(C)C)c2sc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)cc12 ZINC000009836809 132329843 /nfs/dbraw/zinc/32/98/43/132329843.db2.gz YWHVBNIFGIJOHT-UHFFFAOYSA-N 0 0 426.586 4.171 50 10 IICARN O=C1/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1Cc1ccco1 ZINC000010233266 132335095 /nfs/dbraw/zinc/33/50/95/132335095.db2.gz JSMNYRRCLBXUNS-UYRXBGFRSA-N 0 0 437.546 4.066 50 10 IICARN CCN(CC)c1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000012654235 520882066 /nfs/dbraw/zinc/88/20/66/520882066.db2.gz RAMAIAWJSLEKAH-NKFKGCMQSA-N 0 0 434.609 4.321 50 10 IICARN COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000009660111 521970543 /nfs/dbraw/zinc/97/05/43/521970543.db2.gz JRBOUPFKCVELTH-UNOMPAQXSA-N 0 0 442.562 4.322 50 10 IICARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C ZINC000012445301 522866886 /nfs/dbraw/zinc/86/68/86/522866886.db2.gz IHHLMAHPYOQRDU-PQDCBLBRSA-N 0 0 438.499 4.085 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000035227879 523314482 /nfs/dbraw/zinc/31/44/82/523314482.db2.gz NCDDNYVYFOUNDA-IBGZPJMESA-N 0 0 445.519 4.451 50 10 IICARN Cc1cc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c(C)n1-c1ccccc1F ZINC000012632639 524088927 /nfs/dbraw/zinc/08/89/27/524088927.db2.gz QHIHVFNXDHSTMX-NRFANRHFSA-N 0 0 427.545 4.098 50 10 IICARN COc1ccc(OC)c(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1 ZINC000022109124 524800832 /nfs/dbraw/zinc/80/08/32/524800832.db2.gz VYBUSGBNBBPGCO-RCCKNPSSSA-N 0 0 429.432 4.447 50 10 IICARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)c1 ZINC000035625010 525769616 /nfs/dbraw/zinc/76/96/16/525769616.db2.gz CATWVFDOLPIGPR-AQTBWJFISA-N 0 0 428.535 4.021 50 10 IICARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(C)C(=O)c2ccccc2Cl)cc1 ZINC000035960335 525795225 /nfs/dbraw/zinc/79/52/25/525795225.db2.gz GGRGKDZLDZSFOV-QHCPKHFHSA-N 0 0 448.954 4.437 50 10 IICARN Cc1ccc(-c2noc(-c3ccccc3S(=O)(=O)NCc3ccc(N(C)C)cc3)n2)cc1 ZINC000033175651 525870989 /nfs/dbraw/zinc/87/09/89/525870989.db2.gz JEMDCOCEQXBFSA-UHFFFAOYSA-N 0 0 448.548 4.257 50 10 IICARN C[C@H](Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)NCc1ccc(N(C)C)cc1 ZINC000065031768 525925330 /nfs/dbraw/zinc/92/53/30/525925330.db2.gz QZBITLQQIIHFBI-SFHVURJKSA-N 0 0 426.520 4.447 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c(C)n1-c1ccccc1 ZINC000012534552 526205425 /nfs/dbraw/zinc/20/54/25/526205425.db2.gz CIUJZUFCUYHXBF-HHHXNRCGSA-N 0 0 441.531 4.451 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@@H](c3ccccc3F)CC4=O)CC2)cc1 ZINC000010156594 536702671 /nfs/dbraw/zinc/70/26/71/536702671.db2.gz CNRAGDRLHXFYIO-GOSISDBHSA-N 0 0 446.526 4.172 50 10 IICARN COc1cc(N2CCCCC2)ccc1/C=C1\NC(=O)N(Cc2ccc(Cl)cc2)C1=O ZINC000009934789 536826997 /nfs/dbraw/zinc/82/69/97/536826997.db2.gz DSSBEXURSSQUNY-MOSHPQCFSA-N 0 0 425.916 4.432 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C)C2=O)cc1OC ZINC000001208059 555681186 /nfs/dbraw/zinc/68/11/86/555681186.db2.gz BCMMVXPBTUDXDQ-UYRXBGFRSA-N 0 0 442.562 4.242 50 10 IICARN O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1nc2ccccc2s1 ZINC000001207971 555681229 /nfs/dbraw/zinc/68/12/29/555681229.db2.gz RIKBFBCCSLJUHN-OQLLNIDSSA-N 0 0 429.523 4.275 50 10 IICARN CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1 ZINC000001417314 555695303 /nfs/dbraw/zinc/69/53/03/555695303.db2.gz QODOHLZCALGJDV-NFECSFHCSA-N 0 0 442.562 4.419 50 10 IICARN CCCCCOC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001766837 555713047 /nfs/dbraw/zinc/71/30/47/555713047.db2.gz WOESNNSKQOLSAY-UVTDQMKNSA-N 0 0 428.373 4.384 50 10 IICARN CCCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000002532922 555786190 /nfs/dbraw/zinc/78/61/90/555786190.db2.gz HHJOIGMYQVFLLH-LGMDPLHJSA-N 0 0 437.546 4.406 50 10 IICARN COc1cccc(OCCCOc2ccc(C=C3SC(=S)NC3=O)cc2OC)c1 ZINC000002878379 555853627 /nfs/dbraw/zinc/85/36/27/555853627.db2.gz BSHXBDSLHKGEMF-XDHOZWIPSA-N 0 0 431.535 4.041 50 10 IICARN O=C1NC(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1 ZINC000002993595 555875715 /nfs/dbraw/zinc/87/57/15/555875715.db2.gz LEHXKHNWJYWLQI-WJDWOHSUSA-N 0 0 436.352 4.396 50 10 IICARN COc1ccc(CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000003878236 555950239 /nfs/dbraw/zinc/95/02/39/555950239.db2.gz YKUKYEJQNCGHDQ-HAVVHWLPSA-N 0 0 442.475 4.071 50 10 IICARN Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)c(Br)c1O ZINC000006142721 556077497 /nfs/dbraw/zinc/07/74/97/556077497.db2.gz WHBUJXVIOFIKBK-UHFFFAOYSA-N 0 0 429.292 4.296 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)c2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008385343 556161505 /nfs/dbraw/zinc/16/15/05/556161505.db2.gz SNSOHDOIANXFMY-LJQANCHMSA-N 0 0 434.989 4.016 50 10 IICARN Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)c(C)n1-c1ccc(C)cn1 ZINC000009259869 556268003 /nfs/dbraw/zinc/26/80/03/556268003.db2.gz PYPGAHZFRISKNL-LICLKQGHSA-N 0 0 427.526 4.176 50 10 IICARN CNC(=O)NC(=O)CCSc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000032754542 556323797 /nfs/dbraw/zinc/32/37/97/556323797.db2.gz XTWLRAQHIRBLNH-UHFFFAOYSA-N 0 0 428.945 4.190 50 10 IICARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1cccc(OC)c1 ZINC000013892754 556326815 /nfs/dbraw/zinc/32/68/15/556326815.db2.gz JCVHOZVJHOVZRV-DEDYPNTBSA-N 0 0 445.562 4.383 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cc(C)cc(C)c4)cc3)C2=N)S1 ZINC000013896579 556329610 /nfs/dbraw/zinc/32/96/10/556329610.db2.gz PXXVFALUNLCSDZ-VAPLQANRSA-N 0 0 434.521 4.400 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4C)cc3)C2=N)S1 ZINC000013898983 556330947 /nfs/dbraw/zinc/33/09/47/556330947.db2.gz CDDFLMOPYXZBEJ-YNUQAMOLSA-N 0 0 434.521 4.400 50 10 IICARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\NC(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000013941772 556338620 /nfs/dbraw/zinc/33/86/20/556338620.db2.gz LNYBVVAWQFBBFT-JCMHNJIXSA-N 0 0 429.476 4.368 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)S1 ZINC000013943013 556340416 /nfs/dbraw/zinc/34/04/16/556340416.db2.gz AZOZGAYIOPMQAQ-YVLHZVERSA-N 0 0 431.311 4.135 50 10 IICARN COc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)cc1 ZINC000013137211 556484071 /nfs/dbraw/zinc/48/40/71/556484071.db2.gz HYHIXRAXEVNVSX-KRWDZBQOSA-N 0 0 433.537 4.442 50 10 IICARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1 ZINC000016672140 556622004 /nfs/dbraw/zinc/62/20/04/556622004.db2.gz OXPHCRNBOYHDLR-ZHZULCJRSA-N 0 0 446.960 4.089 50 10 IICARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000137844045 556698734 /nfs/dbraw/zinc/69/87/34/556698734.db2.gz SUZLDVKKXHHIIA-RBZQAINGSA-N 0 0 427.504 4.112 50 10 IICARN O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000058246129 556775183 /nfs/dbraw/zinc/77/51/83/556775183.db2.gz YJLKMHQXGMSVDY-VXKWHMMOSA-N 0 0 426.513 4.163 50 10 IICARN Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1-c1ccc(C)c(C)c1 ZINC000002650959 556802213 /nfs/dbraw/zinc/80/22/13/556802213.db2.gz YGXBZOCCSPSDIA-UHFFFAOYSA-N 0 0 433.537 4.367 50 10 IICARN COC(=O)c1cc(Cl)c(NC(=O)N(Cc2ccccc2O)C[C@H]2CCCO2)cc1OC ZINC000048324016 557064960 /nfs/dbraw/zinc/06/49/60/557064960.db2.gz OTEYOHHOEHEOLQ-OAHLLOKOSA-N 0 0 448.903 4.054 50 10 IICARN Cc1cc2nc3s/c(=C/c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c(=O)n3c2cc1C ZINC000018193434 557247064 /nfs/dbraw/zinc/24/70/64/557247064.db2.gz DUCBGKXNPZMMAP-LPYMAVHISA-N 0 0 448.548 4.218 50 10 IICARN COc1ccc2c3c(n(CCc4nc(C)cs4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405216 557248651 /nfs/dbraw/zinc/24/86/51/557248651.db2.gz NIYGHGMOAFDRQQ-UHFFFAOYSA-N 0 0 432.501 4.238 50 10 biogenic IICARN Cc1c(OC(=O)[C@H]2Cc3ccccc3C(=O)O2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000018234959 557253701 /nfs/dbraw/zinc/25/37/01/557253701.db2.gz QLKDWFTULIHJHT-JOCHJYFZSA-N 0 0 426.424 4.456 50 10 IICARN O=C1/C(=C/c2c[nH]c3ccccc23)SC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027229499 557259094 /nfs/dbraw/zinc/25/90/94/557259094.db2.gz SUWYURXZBMCSLG-APSNUPSMSA-N 0 0 441.450 4.213 50 10 IICARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/NC(=O)Nc1cccc(C)c1C ZINC000101122872 557261241 /nfs/dbraw/zinc/26/12/41/557261241.db2.gz HMDNLXOXDYFDMN-GZTJUZNOSA-N 0 0 427.302 4.494 50 10 IICARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c1 ZINC000226877801 557810133 /nfs/dbraw/zinc/81/01/33/557810133.db2.gz VVTKWUUSERNDRC-KMDXXIMOSA-N 0 0 427.504 4.112 50 10 IICARN CC[C@H](Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-])c1ccccc1O ZINC000229642819 557832761 /nfs/dbraw/zinc/83/27/61/557832761.db2.gz HPRJBFAPIXBQHH-QAPCUYQASA-N 0 0 433.530 4.284 50 10 IICARN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000008608867 562957575 /nfs/dbraw/zinc/95/75/75/562957575.db2.gz OIDIJGRMYFOTLP-VWLOTQADSA-N 0 0 435.593 4.143 50 10 IICARN COc1ccc(C2(N3CCN(c4cccc(C)c4C)CC3)C(=O)c3ccccc3C2=O)cc1 ZINC000020178133 563023914 /nfs/dbraw/zinc/02/39/14/563023914.db2.gz BTARDGRZSMPISR-UHFFFAOYSA-N 0 0 440.543 4.409 50 10 IICARN Cc1cc(C(=O)CSc2n[nH]c(=O)n2C2CC2)c(C)n1-c1ccc(Br)cc1 ZINC000003396996 568748471 /nfs/dbraw/zinc/74/84/71/568748471.db2.gz DJIZHIVMBGVPKO-UHFFFAOYSA-N 0 0 447.358 4.051 50 10 IICARN COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Br)cc2)C1=O ZINC000001254084 568775073 /nfs/dbraw/zinc/77/50/73/568775073.db2.gz BXVXBAPGHUXZKT-GDNBJRDFSA-N 0 0 449.351 4.004 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(Br)cc1 ZINC000001312110 568779504 /nfs/dbraw/zinc/77/95/04/568779504.db2.gz BKLUYGWAZHEARK-JYRVWZFOSA-N 0 0 439.381 4.351 50 10 IICARN CCCN1C(=O)/C(=C2\SC(=S)N(CC(C)C)C2=O)c2cc(Br)ccc21 ZINC000016730289 568792326 /nfs/dbraw/zinc/79/23/26/568792326.db2.gz ZCQDXMVFLDSNRT-PFONDFGASA-N 0 0 439.400 4.433 50 10 IICARN COc1cccc([C@@H]2OC(c3cc(Br)ccc3OC(C)C)=NN2C(C)=O)c1O ZINC000064567424 568933487 /nfs/dbraw/zinc/93/34/87/568933487.db2.gz FOSHXEXPELFQTL-FQEVSTJZSA-N 0 0 449.301 4.190 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc(-c4noc(-c5ccccc5)n4)s3)CC2)cc1 ZINC000065063014 569097694 /nfs/dbraw/zinc/09/76/94/569097694.db2.gz OCJJOVZAKHWLMS-UHFFFAOYSA-N 0 0 446.532 4.436 50 10 IICARN O=C(C1=CN(c2ccc3c(c2)CCC3)c2cc(F)ccc2S1(=O)=O)N1CCCCC1 ZINC000065096297 569104085 /nfs/dbraw/zinc/10/40/85/569104085.db2.gz UGYJIJIERKVCKI-UHFFFAOYSA-N 0 0 426.513 4.094 50 10 IICARN O=C(C1=CN(c2cccc(C(F)(F)F)c2)c2ccccc2S1(=O)=O)N1CCCCC1 ZINC000065096226 569104123 /nfs/dbraw/zinc/10/41/23/569104123.db2.gz HAFBCZADXCIYOG-UHFFFAOYSA-N 0 0 436.455 4.485 50 10 IICARN CN(C)c1ccc(CNC(=O)c2ccc(NC(=O)C3CCC3)cc2N2CCCCC2)cc1 ZINC000065165929 569113026 /nfs/dbraw/zinc/11/30/26/569113026.db2.gz QAQPKAWFRUDMDP-UHFFFAOYSA-N 0 0 434.584 4.412 50 10 IICARN CN(C)c1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)cc1 ZINC000065166057 569113157 /nfs/dbraw/zinc/11/31/57/569113157.db2.gz IGPRZAHIMJAUOK-UHFFFAOYSA-N 0 0 434.584 4.412 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)C[C@H](c1cccc(OCC)c1O)N2 ZINC000065298346 569131993 /nfs/dbraw/zinc/13/19/93/569131993.db2.gz ONRWXFXQLDGKPZ-OAQYLSRUSA-N 0 0 437.540 4.263 50 10 biogenic IICARN Cc1cccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1 ZINC000017135497 569174345 /nfs/dbraw/zinc/17/43/45/569174345.db2.gz WXNUBKBLBLMUSL-SANMLTNESA-N 0 0 449.620 4.139 50 10 IICARN CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)c1ccco1 ZINC000037402155 569195142 /nfs/dbraw/zinc/19/51/42/569195142.db2.gz SSUCCYCCVAPKHB-KRWDZBQOSA-N 0 0 436.574 4.295 50 10 IICARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000002252864 569215014 /nfs/dbraw/zinc/21/50/14/569215014.db2.gz DOVJPOZRRSIXKI-CIKBWMHTSA-N 0 0 430.599 4.071 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3ccc(C)cc3)C2=N)S1 ZINC000027531182 569265980 /nfs/dbraw/zinc/26/59/80/569265980.db2.gz JPZZPWYIOXKZBU-ZUGBYVCQSA-N 0 0 434.521 4.482 50 10 IICARN CC(C)Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)s1 ZINC000002306820 569271814 /nfs/dbraw/zinc/27/18/14/569271814.db2.gz MSXNICZQUNFFOJ-XFXZXTDPSA-N 0 0 438.625 4.028 50 10 IICARN COc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1 ZINC000027572544 569273675 /nfs/dbraw/zinc/27/36/75/569273675.db2.gz WGGSFCJGPWPFCM-QUTSUCTLSA-N 0 0 435.505 4.320 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/c3ccc4c(c3)C[C@@H](C)O4)SC2=S)cc1OC ZINC000002325426 569274346 /nfs/dbraw/zinc/27/43/46/569274346.db2.gz ONHGQNYKHDSLIU-SFDYMUJDSA-N 0 0 441.574 4.471 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C\c3ccc4c(c3)C[C@@H](C)O4)SC2=S)cc1OC ZINC000002325425 569274356 /nfs/dbraw/zinc/27/43/56/569274356.db2.gz ONHGQNYKHDSLIU-CNRHGSOZSA-N 0 0 441.574 4.471 50 10 IICARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)COc1ccccc1 ZINC000019855487 569330566 /nfs/dbraw/zinc/33/05/66/569330566.db2.gz QURUNBOBAQZTAT-UHFFFAOYSA-N 0 0 428.492 4.083 50 10 IICARN COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071293 569333702 /nfs/dbraw/zinc/33/37/02/569333702.db2.gz JVZMRXCGKOAJSZ-URXFXBBRSA-N 0 0 430.460 4.430 50 10 IICARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4C(SC)=NSC4=NC3=O)o2)cc1 ZINC000020114556 569334757 /nfs/dbraw/zinc/33/47/57/569334757.db2.gz IPLBNCMLNFDBDF-OIQQPNLJSA-N 0 0 440.506 4.063 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000020236615 569357370 /nfs/dbraw/zinc/35/73/70/569357370.db2.gz XMGZEMTWEMXHLT-GUOILJMFSA-N 0 0 431.448 4.063 50 10 IICARN Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1 ZINC000002649709 569414662 /nfs/dbraw/zinc/41/46/62/569414662.db2.gz CCJIONMLODPHGO-UHFFFAOYSA-N 0 0 427.844 4.451 50 10 IICARN Cc1cc(/C=C2\SC(=N)NC2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000004076875 569458644 /nfs/dbraw/zinc/45/86/44/569458644.db2.gz KCBOLMMDUKXYFN-ZDLGFXPLSA-N 0 0 435.465 4.328 50 10 IICARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000008714015 569471040 /nfs/dbraw/zinc/47/10/40/569471040.db2.gz KWWPMICWHSIGEB-ATVHPVEESA-N 0 0 427.507 4.133 50 10 IICARN COc1ccc(-n2c(C)cc(CNC(=O)Nc3cc(OC)c(OC)c(OC)c3)c2C)cc1 ZINC000009228657 569513610 /nfs/dbraw/zinc/51/36/10/569513610.db2.gz VZTDDVQCHNFWJF-UHFFFAOYSA-N 0 0 439.512 4.450 50 10 IICARN O=C1/C(=C\c2ccc(I)o2)SC(=S)N1c1cccc(F)c1 ZINC000009233852 569513915 /nfs/dbraw/zinc/51/39/15/569513915.db2.gz JBPMGHWANSIARB-YRNVUSSQSA-N 0 0 431.251 4.429 50 10 IICARN COc1cc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc(O)c1O ZINC000009284318 569519059 /nfs/dbraw/zinc/51/90/59/569519059.db2.gz NAUXJGULDDADSZ-UHFFFAOYSA-N 0 0 440.402 4.045 50 10 IICARN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)cc1 ZINC000009296084 569520404 /nfs/dbraw/zinc/52/04/04/569520404.db2.gz NDMNMXYBVZSWGE-HKWRFOASSA-N 0 0 441.574 4.463 50 10 IICARN CCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)NC1=S ZINC000009295963 569520410 /nfs/dbraw/zinc/52/04/10/569520410.db2.gz XDZPNIHNAJGCBB-BOPFTXTBSA-N 0 0 431.355 4.414 50 10 IICARN Nc1c(N2CCOCC2)cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000009311235 569521749 /nfs/dbraw/zinc/52/17/49/569521749.db2.gz RYMUOZFAMQJHKG-UHFFFAOYSA-N 0 0 433.895 4.278 50 10 IICARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000009463712 569537468 /nfs/dbraw/zinc/53/74/68/569537468.db2.gz OWLHJLWXVOEZNE-LGMDPLHJSA-N 0 0 444.626 4.178 50 10 IICARN Cc1cccc(C)c1OCCOc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000009731049 569564530 /nfs/dbraw/zinc/56/45/30/569564530.db2.gz AMGINXQIINXRIG-HAVVHWLPSA-N 0 0 428.488 4.223 50 10 IICARN COc1cccc(N2C(=O)C(=Cc3cccs3)C(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000002532789 132254872 /nfs/dbraw/zinc/25/48/72/132254872.db2.gz FGTVNNJUDPMRHR-UHFFFAOYSA-N 0 0 434.473 4.349 50 10 IICARN Cc1cc(C(=O)C(=O)Nc2ccccc2)c(C)n1-c1ccc(N2CCOCC2)c(Cl)c1 ZINC000008666205 132289503 /nfs/dbraw/zinc/28/95/03/132289503.db2.gz CMJSEJIBHXBGEG-UHFFFAOYSA-N 0 0 437.927 4.406 50 10 IICARN COc1ccc(N2CCN(C(=O)CSc3nc(C)c(C)n3C3CCCCC3)CC2)cc1 ZINC000009349401 132314215 /nfs/dbraw/zinc/31/42/15/132314215.db2.gz CFYHICQEJGLDSL-UHFFFAOYSA-N 0 0 442.629 4.455 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(-n2cnc3ccccc32)cc1 ZINC000009952235 132332660 /nfs/dbraw/zinc/33/26/60/132332660.db2.gz CPGRUIJIIPHNNR-UHFFFAOYSA-N 0 0 426.520 4.134 50 10 IICARN CCOC(=O)COc1c(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cccc1OC ZINC000016193110 520796480 /nfs/dbraw/zinc/79/64/80/520796480.db2.gz CFDBYWWFZFLLHE-PDGQHHTCSA-N 0 0 443.546 4.351 50 10 IICARN CCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccc(C)cc1-2 ZINC000032997504 521798502 /nfs/dbraw/zinc/79/85/02/521798502.db2.gz XXNBTSPIHTVSAM-JOCHJYFZSA-N 0 0 435.553 4.469 50 10 IICARN COc1cc(-c2nc(C)c(C(=O)OCCc3ccc(N)cc3)s2)cc(OC)c1OC ZINC000012324416 521901010 /nfs/dbraw/zinc/90/10/10/521901010.db2.gz IUTURYSORGUPPF-UHFFFAOYSA-N 0 0 428.510 4.126 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000022665377 522241769 /nfs/dbraw/zinc/24/17/69/522241769.db2.gz MJVBIPAVXVCAAK-AREMUKBSSA-N 0 0 428.580 4.046 50 10 IICARN COc1ccc(N2CCN(C(=O)CCn3c(C)c(C(C)=O)cc3-c3ccccc3)CC2)cc1 ZINC000020761332 524411362 /nfs/dbraw/zinc/41/13/62/524411362.db2.gz CIHFGFPNKQDUCG-UHFFFAOYSA-N 0 0 445.563 4.414 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1-c1ccc(Cl)cc1 ZINC000012691027 526211100 /nfs/dbraw/zinc/21/11/00/526211100.db2.gz AXJWNICTCVCEGI-UHFFFAOYSA-N 0 0 427.844 4.278 50 10 IICARN COc1ccccc1N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001089941 555627247 /nfs/dbraw/zinc/62/72/47/555627247.db2.gz RCLJXRBVBORDMS-PFONDFGASA-N 0 0 447.335 4.186 50 10 IICARN CC[C@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001143585 555651574 /nfs/dbraw/zinc/65/15/74/555651574.db2.gz JEMUTZMUJIQXJD-UEIJICEPSA-N 0 0 446.594 4.188 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(F)cc3)C2=O)cc1OC ZINC000001180362 555671481 /nfs/dbraw/zinc/67/14/81/555671481.db2.gz IWXHZNSYASSHKK-PDGQHHTCSA-N 0 0 446.525 4.073 50 10 IICARN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000001186433 555674393 /nfs/dbraw/zinc/67/43/93/555674393.db2.gz IGAFZNREJVIBPO-UHFFFAOYSA-N 0 0 446.528 4.026 50 10 IICARN COC(=O)c1ccc(/C=C2/N=C(c3ccccc3F)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000001213343 555683101 /nfs/dbraw/zinc/68/31/01/555683101.db2.gz DUOLCHUCYLSRJB-PXLXIMEGSA-N 0 0 430.435 4.455 50 10 IICARN COc1ccccc1C(=O)NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001230972 555686587 /nfs/dbraw/zinc/68/65/87/555686587.db2.gz BEQIPWHEKFHQNN-GDNBJRDFSA-N 0 0 449.351 4.004 50 10 IICARN CCCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1 ZINC000003769525 555945984 /nfs/dbraw/zinc/94/59/84/555945984.db2.gz OAHKYJHFXCNIMK-XMHGGMMESA-N 0 0 442.562 4.420 50 10 IICARN COc1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1 ZINC000005578403 556060057 /nfs/dbraw/zinc/06/00/57/556060057.db2.gz XMMZKMKWVWGWJS-UHFFFAOYSA-N 0 0 425.529 4.447 50 10 IICARN CC(=O)Nc1cccc(NC=C2C(=O)N(c3ccc(Br)c(C)c3)N=C2C)c1 ZINC000008437851 556173957 /nfs/dbraw/zinc/17/39/57/556173957.db2.gz XDDWWFQKFFMNIR-WQRHYEAKSA-N 0 0 427.302 4.434 50 10 IICARN COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NCCc2ccc(O)cc2)cc1 ZINC000009060284 556243988 /nfs/dbraw/zinc/24/39/88/556243988.db2.gz YZFUTKLBRRKFMK-ULJHMMPZSA-N 0 0 445.494 4.397 50 10 IICARN COc1cc(/C=C2/SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)ccc1OCc1ccccc1 ZINC000013800097 556310199 /nfs/dbraw/zinc/31/01/99/556310199.db2.gz PERNXZAKWQXXKK-CBCLUANDSA-N 0 0 438.549 4.354 50 10 IICARN Cc1cc(C(=O)COC(=O)[C@@H](C)NC(=O)c2cccc(C)c2)c(C)n1-c1ccc(C)cc1 ZINC000013062746 556451130 /nfs/dbraw/zinc/45/11/30/556451130.db2.gz NBPWXSJEKJHVAU-LJQANCHMSA-N 0 0 432.520 4.255 50 10 IICARN CC[C@H](Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-])c1ccccc1O ZINC000072277407 556458476 /nfs/dbraw/zinc/45/84/76/556458476.db2.gz HPRJBFAPIXBQHH-YJBOKZPZSA-N 0 0 433.530 4.284 50 10 IICARN COc1ccc(-n2nnnc2S[C@H](C)C(=O)c2cc(C)n(-c3ccccc3)c2C)cc1 ZINC000013137212 556483992 /nfs/dbraw/zinc/48/39/92/556483992.db2.gz HYHIXRAXEVNVSX-QGZVFWFLSA-N 0 0 433.537 4.442 50 10 IICARN O=C(CN1CCCc2cc(OC(F)(F)F)ccc21)Nc1cc2c(cc1Cl)OCCO2 ZINC000029923914 556486471 /nfs/dbraw/zinc/48/64/71/556486471.db2.gz SMZNLDATVKRRFY-UHFFFAOYSA-N 0 0 442.821 4.401 50 10 IICARN CC(NCCCn1ccnc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000013284773 556501744 /nfs/dbraw/zinc/50/17/44/556501744.db2.gz HXDRKJHNSIWPDI-FXBPSFAMSA-N 0 0 442.548 4.198 50 10 IICARN O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000013572687 556523259 /nfs/dbraw/zinc/52/32/59/556523259.db2.gz GJRJBCRHEGXBFX-UYRXBGFRSA-N 0 0 439.562 4.101 50 10 IICARN COc1ccc(N2C(=O)CN(c3cccc(C)c3C)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413474 556526343 /nfs/dbraw/zinc/52/63/43/556526343.db2.gz XOQRFMWCUMCNCG-SANMLTNESA-N 0 0 443.547 4.499 50 10 IICARN O=c1oc2c(cc(Cl)c([O-])c2C[NH2+]C2CCN(Cc3ccccc3)CC2)c2c1CCC2 ZINC000013623768 556536085 /nfs/dbraw/zinc/53/60/85/556536085.db2.gz AFLWCAAJDLXCGZ-UHFFFAOYSA-N 0 0 438.955 4.395 50 10 IICARN Cc1cc(CCNC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)n1-c1ccccc1 ZINC000011085504 556537182 /nfs/dbraw/zinc/53/71/82/556537182.db2.gz LRGKFPIIGHJCNR-UHFFFAOYSA-N 0 0 435.593 4.367 50 10 IICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1cccc(OC)c1 ZINC000015857146 556557932 /nfs/dbraw/zinc/55/79/32/556557932.db2.gz MNWDKVNAQYCRJC-DEDYPNTBSA-N 0 0 445.562 4.431 50 10 IICARN CCOC(=O)COc1ccc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)cc1OC ZINC000015930292 556565097 /nfs/dbraw/zinc/56/50/97/556565097.db2.gz HMSCXSRHWXXISJ-LFIBNONCSA-N 0 0 428.872 4.097 50 10 IICARN O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(F)cc1 ZINC000016116058 556584129 /nfs/dbraw/zinc/58/41/29/556584129.db2.gz LFIBVJVUFJRAJB-WQRHYEAKSA-N 0 0 444.509 4.175 50 10 IICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N[C@H](C)c3ccccc3)nc12 ZINC000016732721 556631861 /nfs/dbraw/zinc/63/18/61/556631861.db2.gz ZMLFJDIBEMEMGQ-MTOJCTJASA-N 0 0 436.562 4.007 50 10 IICARN Cc1ccccc1OCCCn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21 ZINC000059109584 556794786 /nfs/dbraw/zinc/79/47/86/556794786.db2.gz KOALNUURQKIWKU-UHFFFAOYSA-N 0 0 447.560 4.018 50 10 IICARN CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)NCc3cccnc3)C2=O)cc1 ZINC000019927810 556945769 /nfs/dbraw/zinc/94/57/69/556945769.db2.gz PPLSYFMIXZYFOH-UNOMPAQXSA-N 0 0 425.579 4.113 50 10 IICARN O=C(C1=CN(c2ccc(F)c(Cl)c2)c2cc(F)ccc2S1(=O)=O)N1CCCCC1 ZINC000049003945 557091950 /nfs/dbraw/zinc/09/19/50/557091950.db2.gz HMSPSNIRLNMAJJ-UHFFFAOYSA-N 0 0 438.883 4.398 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccc(F)cc4)C3=O)c2C)cc1 ZINC000033348430 557123325 /nfs/dbraw/zinc/12/33/25/557123325.db2.gz RIWYEYBKNLEYID-XKZIYDEJSA-N 0 0 447.466 4.113 50 10 IICARN COc1ccc(N2CCOCC2)c(NC(=O)c2cc(Br)ccc2Cl)c1 ZINC000009526233 557190315 /nfs/dbraw/zinc/19/03/15/557190315.db2.gz WAORDFSSVSMXRO-UHFFFAOYSA-N 0 0 425.710 4.200 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1Cl ZINC000011565480 557201546 /nfs/dbraw/zinc/20/15/46/557201546.db2.gz PLRPMSASYKDRMR-YVLHZVERSA-N 0 0 446.937 4.299 50 10 IICARN Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=[NH+]C1=C2C(=O)c3ccccc3C(=O)C2CC=C1 ZINC000101128751 557261499 /nfs/dbraw/zinc/26/14/99/557261499.db2.gz AAUDKFJWTSXTGY-JBZIOCGGSA-N 0 0 437.499 4.265 50 10 IICARN CCC[C@@H](C)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023331675 557343794 /nfs/dbraw/zinc/34/37/94/557343794.db2.gz KTICFEHITJXTMS-LJQANCHMSA-N 0 0 432.568 4.488 50 10 IICARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000102592021 557356871 /nfs/dbraw/zinc/35/68/71/557356871.db2.gz AHXVPDQBQNHWMS-DMZKTXOQSA-N 0 0 448.479 4.075 50 10 IICARN CCCOc1ccc(/C=C2\SC(N3CCC(C(=O)OCC)CC3)=NC2=O)cc1OCC ZINC000033447944 557398631 /nfs/dbraw/zinc/39/86/31/557398631.db2.gz RWJXVLTVPVXPLG-HKWRFOASSA-N 0 0 446.569 4.120 50 10 IICARN CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000109036055 557545266 /nfs/dbraw/zinc/54/52/66/557545266.db2.gz ZRSPTCBGAUHOOW-DEDYPNTBSA-N 0 0 426.314 4.092 50 10 IICARN CC(=O)N1CCc2cc(C(=O)NCc3ccc(N4CCC[C@H](C)C4)c(Cl)c3)ccc21 ZINC000225707818 557766987 /nfs/dbraw/zinc/76/69/87/557766987.db2.gz WVOZCQDQSZCSIK-INIZCTEOSA-N 0 0 425.960 4.415 50 10 IICARN CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)c(OC)c(OC)c1)C(=O)c1ccccc1-2 ZINC000000988594 562919900 /nfs/dbraw/zinc/91/99/00/562919900.db2.gz XZCKNNRUYNZIHR-UHFFFAOYSA-N 0 0 433.460 4.471 50 10 IICARN [O-]c1c(Br)cc(Br)cc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000019634424 563022807 /nfs/dbraw/zinc/02/28/07/563022807.db2.gz CNAPXSVYNCJBGH-UHFFFAOYSA-N 0 0 440.179 4.235 50 10 IICARN COc1ccc(N2CCN([C@H](CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946283 563142889 /nfs/dbraw/zinc/14/28/89/563142889.db2.gz UKRVAPHXMPOASZ-HSZRJFAPSA-N 0 0 435.524 4.078 50 10 IICARN COC(=O)Cn1c(-c2ccc(C)cc2)cnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000044085966 568747401 /nfs/dbraw/zinc/74/74/01/568747401.db2.gz HCDMXLFRQFJACC-UHFFFAOYSA-N 0 0 429.929 4.416 50 10 IICARN COc1ccc(N2CCCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1 ZINC000084700063 568800037 /nfs/dbraw/zinc/80/00/37/568800037.db2.gz XAAJGWOZEHAFDJ-IBGZPJMESA-N 0 0 425.598 4.125 50 10 IICARN CC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)NC(C)(C)C ZINC000036008662 568941970 /nfs/dbraw/zinc/94/19/70/568941970.db2.gz YXSJZSAMYJSQJM-QGZVFWFLSA-N 0 0 441.638 4.370 50 10 IICARN CC(=O)N1N=C(c2cccc(Br)c2)O[C@H]1c1cc(Br)ccc1O ZINC000064819685 568966602 /nfs/dbraw/zinc/96/66/02/568966602.db2.gz FEXBYCKGYUQSSP-INIZCTEOSA-N 0 0 440.091 4.156 50 10 IICARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006878781 569096554 /nfs/dbraw/zinc/09/65/54/569096554.db2.gz XHZHJESIHUHULP-PXNMLYILSA-N 0 0 447.450 4.135 50 10 IICARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5cccc(F)c5)no4)cn3)CC2)cc1 ZINC000065097919 569104083 /nfs/dbraw/zinc/10/40/83/569104083.db2.gz AVKXFVSHSBTXFS-UHFFFAOYSA-N 0 0 431.471 4.273 50 10 IICARN CC(=O)N1CCN(c2ccc(CNc3cnc4cc(Cl)c(Cl)cc4n3)cc2)CC1 ZINC000170604534 569143610 /nfs/dbraw/zinc/14/36/10/569143610.db2.gz SEUANBPFARLZJA-UHFFFAOYSA-N 0 0 430.339 4.217 50 10 IICARN COC(=O)CC1CC[NH+](Cc2c3c(C(=O)c4ccc(OC)cc4)coc3ccc2[O-])CC1 ZINC000253412252 569265846 /nfs/dbraw/zinc/26/58/46/569265846.db2.gz QJTYOHCSNKSIIJ-UHFFFAOYSA-N 0 0 437.492 4.153 50 10 biogenic IICARN O=c1c2ccccc2nc(-c2ccc(F)cc2)n1NCc1cc(Br)ccc1O ZINC000027531285 569266042 /nfs/dbraw/zinc/26/60/42/569266042.db2.gz GLPQZIBNAVKXPB-UHFFFAOYSA-N 0 0 440.272 4.414 50 10 IICARN CN(C)c1ccc(/C=C/[C@]23NC(=O)CN2c2ccc(Br)cc2C3(C)C)cc1 ZINC000002299938 569269179 /nfs/dbraw/zinc/26/91/79/569269179.db2.gz KGZUVUNFFZRBDN-LEQVUBRHSA-N 0 0 426.358 4.152 50 10 IICARN CC(C)N1C(=O)/C(=C/c2c(Oc3ccccc3F)nc3ccccn3c2=O)SC1=S ZINC000002427494 569302666 /nfs/dbraw/zinc/30/26/66/569302666.db2.gz OYKCYGZWDNXNSJ-WJDWOHSUSA-N 0 0 441.509 4.236 50 10 IICARN COC(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000002448786 569304614 /nfs/dbraw/zinc/30/46/14/569304614.db2.gz RFAJRKWQTJNEBK-SMIHKQSGSA-N 0 0 435.479 4.293 50 10 IICARN COC(=O)c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071296 569333704 /nfs/dbraw/zinc/33/37/04/569333704.db2.gz JVZMRXCGKOAJSZ-XUZZJYLKSA-N 0 0 430.460 4.430 50 10 IICARN COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc1 ZINC000020211231 569356245 /nfs/dbraw/zinc/35/62/45/569356245.db2.gz KTLZIVWTJLVAPU-NCNWTYLVSA-N 0 0 441.516 4.348 50 10 IICARN N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21 ZINC000020332290 569360944 /nfs/dbraw/zinc/36/09/44/569360944.db2.gz QFLPUKVBJBYMAV-HCNNPVLLSA-N 0 0 448.891 4.308 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002647293 569414353 /nfs/dbraw/zinc/41/43/53/569414353.db2.gz LZIQWVUWFSFFHW-RUZDIDTESA-N 0 0 447.922 4.324 50 10 IICARN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(Br)cc3)C2=N)S1 ZINC000002824342 569423163 /nfs/dbraw/zinc/42/31/63/569423163.db2.gz LHOLAXIUBXKJCT-ACXWOISZSA-N 0 0 425.311 4.425 50 10 IICARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946206 569428163 /nfs/dbraw/zinc/42/81/63/569428163.db2.gz IJNWOJZBCXTBIC-QFIPXVFZSA-N 0 0 439.943 4.235 50 10 IICARN CCN1C(=O)C(=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C(=O)N(CC)C1=S ZINC000004106523 569459069 /nfs/dbraw/zinc/45/90/69/569459069.db2.gz OQKTWFMRPBWDTB-UHFFFAOYSA-N 0 0 449.498 4.492 50 10 IICARN CC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2ccc(C)c(F)c2)c1C ZINC000008760846 569474211 /nfs/dbraw/zinc/47/42/11/569474211.db2.gz LBPXZPPRJQYEPF-CFRMEGHHSA-N 0 0 448.494 4.445 50 10 IICARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc(Br)c1 ZINC000008820260 569477143 /nfs/dbraw/zinc/47/71/43/569477143.db2.gz AIEOBIGUSZIBSN-GXDHUFHOSA-N 0 0 437.340 4.272 50 10 IICARN COc1cc(C=C2SC(=S)N(c3ccc(C(C)=O)cc3)C2=O)cc(OC)c1OC ZINC000008821592 569477154 /nfs/dbraw/zinc/47/71/54/569477154.db2.gz HDFRDLUWJWIGSH-WQRHYEAKSA-N 0 0 429.519 4.321 50 10 IICARN O=C(Nc1cccc(OC[C@H]2CCCO2)c1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000069592539 569508724 /nfs/dbraw/zinc/50/87/24/569508724.db2.gz ZUOYWVJTGOCIAH-FCHUYYIVSA-N 0 0 426.513 4.163 50 10 IICARN O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000069592530 569508726 /nfs/dbraw/zinc/50/87/26/569508726.db2.gz ZUOYWVJTGOCIAH-YADHBBJMSA-N 0 0 426.513 4.163 50 10 IICARN CN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S ZINC000009186718 569510273 /nfs/dbraw/zinc/51/02/73/569510273.db2.gz BOGNQOVOBYHYNF-NTUHNPAUSA-N 0 0 425.285 4.448 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)cc1 ZINC000009193809 569510895 /nfs/dbraw/zinc/51/08/95/569510895.db2.gz JBJVPGLZFCAZKS-GTKUIMRKSA-N 0 0 447.442 4.284 50 10 IICARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c1C ZINC000009291140 569519820 /nfs/dbraw/zinc/51/98/20/569519820.db2.gz IJECVXUQDNKLTQ-HINGXDCCSA-N 0 0 427.917 4.395 50 10 IICARN C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000009348083 569524387 /nfs/dbraw/zinc/52/43/87/569524387.db2.gz DOIQIEBTJCEUTF-FHXOWUIVSA-N 0 0 441.603 4.178 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1-c1cccc(F)c1 ZINC000009468426 569538600 /nfs/dbraw/zinc/53/86/00/569538600.db2.gz OUZNIQDGLDGMQE-SANMLTNESA-N 0 0 445.494 4.200 50 10 IICARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000009633773 569554339 /nfs/dbraw/zinc/55/43/39/569554339.db2.gz OGPPZRWLCROHRX-LJQANCHMSA-N 0 0 435.549 4.314 50 10 IICARN CCOC(=O)c1ccc2c(c1)N(CC)/C(=C\C=C1/SC(=S)N(CC)C1=O)N2CC ZINC000009635966 569554758 /nfs/dbraw/zinc/55/47/58/569554758.db2.gz YROPMQKTDXTVGR-WHYMJUELSA-N 0 0 431.583 4.135 50 10 IICARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000009762190 569566461 /nfs/dbraw/zinc/56/64/61/569566461.db2.gz PFCZEBYMOXDDCT-PDGQHHTCSA-N 0 0 430.507 4.192 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000009845879 569570951 /nfs/dbraw/zinc/57/09/51/569570951.db2.gz WACCQTDADAICJE-WQRHYEAKSA-N 0 0 428.282 4.335 50 10 IICARN CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000010037795 569577463 /nfs/dbraw/zinc/57/74/63/569577463.db2.gz IHKZBHLSZFXOLE-YVLHZVERSA-N 0 0 449.454 4.446 50 10 IICARN O=C1C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000003129855 132261888 /nfs/dbraw/zinc/26/18/88/132261888.db2.gz CTLPQOFNMVCCLB-UHFFFAOYSA-N 0 0 429.457 4.343 50 10 IICARN COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(OC(F)(F)F)cc1)CO3 ZINC000009061094 132301745 /nfs/dbraw/zinc/30/17/45/132301745.db2.gz PBDNVSXGEAVGFS-UHFFFAOYSA-N 0 0 449.381 4.072 50 10 IICARN COc1cc(N2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc(OC)c1OC ZINC000009429723 132316925 /nfs/dbraw/zinc/31/69/25/132316925.db2.gz DIKKHHCLDKVSTC-UHFFFAOYSA-N 0 0 443.883 4.317 50 10 IICARN CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000012464634 520477453 /nfs/dbraw/zinc/47/74/53/520477453.db2.gz JJMAQMUHDMNFIU-PDGQHHTCSA-N 0 0 428.282 4.422 50 10 IICARN CCOc1ccc(Br)cc1S(=O)(=O)N(CC)Cc1ccc(N(C)C)cc1 ZINC000021871253 520863817 /nfs/dbraw/zinc/86/38/17/520863817.db2.gz KLWNZAYZOZHUKM-UHFFFAOYSA-N 0 0 441.391 4.125 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)N3CCC[C@@H](c4nnc5ccccn54)C3)c2C)cc1 ZINC000012324617 523314636 /nfs/dbraw/zinc/31/46/36/523314636.db2.gz LMUCHQDXRIBGSG-LJQANCHMSA-N 0 0 429.524 4.165 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3csc4c3CCCC4)C2=O)cc1 ZINC000016692930 523414839 /nfs/dbraw/zinc/41/48/39/523414839.db2.gz HUBOXCPFYXWBJS-LICLKQGHSA-N 0 0 430.576 4.182 50 10 IICARN CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000022493100 523629665 /nfs/dbraw/zinc/62/96/65/523629665.db2.gz WFUBVNKXODBRCQ-AREMUKBSSA-N 0 0 445.519 4.143 50 10 IICARN CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000022493097 523746761 /nfs/dbraw/zinc/74/67/61/523746761.db2.gz WFUBVNKXODBRCQ-SANMLTNESA-N 0 0 445.519 4.143 50 10 IICARN COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)C(C)(C)C)CC2)cc1 ZINC000015727971 524420800 /nfs/dbraw/zinc/42/08/00/524420800.db2.gz MMSKNJSXECXTOY-UHFFFAOYSA-N 0 0 435.524 4.388 50 10 IICARN Cc1cc(C2=NNC(=NC[C@H]3CCCO3)SC2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012546809 524603692 /nfs/dbraw/zinc/60/36/92/524603692.db2.gz BBOCPJANZJLSBQ-QGZVFWFLSA-N 0 0 434.512 4.271 50 10 IICARN Cc1cc(CC(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)c(C)n1-c1ccc(C)cc1 ZINC000012595968 524628206 /nfs/dbraw/zinc/62/82/06/524628206.db2.gz YODZXEKMUGPKSY-UHFFFAOYSA-N 0 0 430.552 4.283 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000035200249 526205162 /nfs/dbraw/zinc/20/51/62/526205162.db2.gz DSZTUYKUUNOKKL-QKFKETGDSA-N 0 0 427.932 4.431 50 10 IICARN COc1ccc(N2CCN(C(=O)COc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 ZINC000009612606 536682741 /nfs/dbraw/zinc/68/27/41/536682741.db2.gz RUIOUGMXNRKTOQ-UHFFFAOYSA-N 0 0 429.731 4.383 50 10 IICARN COc1ccc(N2CCN(c3nc4ccccc4c(=O)n3-c3cccc(C)c3C)CC2)cc1 ZINC000009127247 536701499 /nfs/dbraw/zinc/70/14/99/536701499.db2.gz NVJREYRMCHJORK-UHFFFAOYSA-N 0 0 440.547 4.338 50 10 IICARN CCSc1nnc2c(n1)O[C@H](c1cc(O)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000001084865 555626587 /nfs/dbraw/zinc/62/65/87/555626587.db2.gz KYCYSBQFDBFWTJ-MRXNPFEDSA-N 0 0 447.314 4.327 50 10 IICARN CCN(CC)c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 ZINC000001154408 555658037 /nfs/dbraw/zinc/65/80/37/555658037.db2.gz OMKADZKFXQXGOX-UYRXBGFRSA-N 0 0 427.501 4.347 50 10 IICARN CCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc2)cc1 ZINC000001200612 555678250 /nfs/dbraw/zinc/67/82/50/555678250.db2.gz SSAKMKYFPROWOX-UHFFFAOYSA-N 0 0 444.578 4.413 50 10 IICARN CN(C)c1ccc([C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000001211382 555682193 /nfs/dbraw/zinc/68/21/93/555682193.db2.gz OJAMODUUQZKLLK-YADHBBJMSA-N 0 0 445.906 4.159 50 10 IICARN CC[C@H](C)Oc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(OC)cc2)C1=O ZINC000001417328 555695253 /nfs/dbraw/zinc/69/52/53/555695253.db2.gz SMZFDYCPGXNEMF-ITRAFESCSA-N 0 0 442.562 4.419 50 10 IICARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C1=O ZINC000006378713 556085878 /nfs/dbraw/zinc/08/58/78/556085878.db2.gz IMJJYDSLCLYZDR-GIJQJNRQSA-N 0 0 448.928 4.356 50 10 IICARN COc1cc(Br)c(C=C2SC(NC3CCCCC3)=NC2=O)cc1OC ZINC000009498021 556295139 /nfs/dbraw/zinc/29/51/39/556295139.db2.gz BBXHCUQKGFHKGL-SXGWCWSVSA-N 0 0 425.348 4.359 50 10 IICARN COc1ccc(N2CCOCC2)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 ZINC000009526230 556297012 /nfs/dbraw/zinc/29/70/12/556297012.db2.gz ZJHXOANLOIWLAR-ZDUSSCGKSA-N 0 0 425.312 4.245 50 10 IICARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000013896871 556329746 /nfs/dbraw/zinc/32/97/46/556329746.db2.gz QQYOVEDPKONJCI-WQRHYEAKSA-N 0 0 430.913 4.424 50 10 IICARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C ZINC000014009588 556354411 /nfs/dbraw/zinc/35/44/11/556354411.db2.gz INQNZARQXDIEEM-NBOCOGBRSA-N 0 0 434.536 4.254 50 10 IICARN N=C1/C(=C/c2cc(Br)ccc2O)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000015837701 556555943 /nfs/dbraw/zinc/55/59/43/556555943.db2.gz KEHVWXYTNWVLLX-HJDDMPKESA-N 0 0 433.331 4.354 50 10 IICARN CCOC(=O)COc1c(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cccc1OC ZINC000016192872 556588721 /nfs/dbraw/zinc/58/87/21/556588721.db2.gz CTBLSTJIIGQJJA-BOPFTXTBSA-N 0 0 447.509 4.182 50 10 IICARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCc1ccccc1Cl ZINC000016213270 556591055 /nfs/dbraw/zinc/59/10/55/556591055.db2.gz IUCMXVFUULMCKB-ODLFYWEKSA-N 0 0 430.913 4.424 50 10 IICARN COc1ccc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)c([N+](=O)[O-])c1 ZINC000016215616 556591667 /nfs/dbraw/zinc/59/16/67/556591667.db2.gz FUOJHHAYZOERFC-UHFFFAOYSA-N 0 0 431.901 4.434 50 10 IICARN COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000005098633 556634087 /nfs/dbraw/zinc/63/40/87/556634087.db2.gz MHSIIGJDALWDMY-SANMLTNESA-N 0 0 429.564 4.224 50 10 IICARN COc1ccc(N(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)Cc2ccccc2)cc1 ZINC000022983850 556665471 /nfs/dbraw/zinc/66/54/71/556665471.db2.gz KBRLSMQPMLEBKD-IBGZPJMESA-N 0 0 429.520 4.466 50 10 IICARN O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccc(N2CCCCC2)cc1 ZINC000062580495 556685008 /nfs/dbraw/zinc/68/50/08/556685008.db2.gz QSYMYFWOMBGKLS-UHFFFAOYSA-N 0 0 427.548 4.390 50 10 IICARN O=C(C1=CN(c2ccc3c(c2)CCC3)c2cc(Cl)ccc2S1(=O)=O)N1CCCC1 ZINC000033283205 557068326 /nfs/dbraw/zinc/06/83/26/557068326.db2.gz JXACUXUVIHBUMO-UHFFFAOYSA-N 0 0 428.941 4.218 50 10 IICARN CCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C2CCCCC2)C1=O ZINC000033343981 557122342 /nfs/dbraw/zinc/12/23/42/557122342.db2.gz PARJXZUDPJJTQA-DTQAZKPQSA-N 0 0 428.583 4.050 50 10 IICARN Cc1ccc(C2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1I ZINC000000678703 557134565 /nfs/dbraw/zinc/13/45/65/557134565.db2.gz KLMWEVZGIKFYFH-LICLKQGHSA-N 0 0 432.261 4.010 50 10 IICARN COc1cc(C=C2SC(Nc3ccc(C)cc3C)=NC2=O)cc(OC)c1OC(C)=O ZINC000097990641 557186657 /nfs/dbraw/zinc/18/66/57/557186657.db2.gz XWYNFYCPYIEAPW-YBFXNURJSA-N 0 0 426.494 4.328 50 10 IICARN O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000100011086 557237329 /nfs/dbraw/zinc/23/73/29/557237329.db2.gz NVMCTYFWKJPYBA-UHFFFAOYSA-N 0 0 427.631 4.035 50 10 IICARN CC(=O)N1[C@@H](c2ccccc2O)SC[C@@H]1C(=O)NCCc1ccc(Cl)cc1Cl ZINC000027118080 557257311 /nfs/dbraw/zinc/25/73/11/557257311.db2.gz FJSDNEAOAGLFTO-YLJYHZDGSA-N 0 0 439.364 4.020 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000027157236 557258232 /nfs/dbraw/zinc/25/82/32/557258232.db2.gz ROYVWVRIUCEZRM-UHFFFAOYSA-N 0 0 444.579 4.385 50 10 IICARN Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=[NH+]C1=C2C(=O)c3ccccc3C(=O)C2CC=C1 ZINC000101128747 557261512 /nfs/dbraw/zinc/26/15/12/557261512.db2.gz AAUDKFJWTSXTGY-VJKPHSSJSA-N 0 0 437.499 4.265 50 10 IICARN CN(C)c1ccc([C@H]2CC(c3ccc(I)cc3)=Nc3ncnn32)cc1 ZINC000100716734 557271181 /nfs/dbraw/zinc/27/11/81/557271181.db2.gz OKGXCOVMUDGKDQ-GOSISDBHSA-N 0 0 443.292 4.005 50 10 IICARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c1 ZINC000102715628 557374868 /nfs/dbraw/zinc/37/48/68/557374868.db2.gz VVTKWUUSERNDRC-WXFUMESZSA-N 0 0 427.504 4.112 50 10 IICARN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 ZINC000009670134 562975066 /nfs/dbraw/zinc/97/50/66/562975066.db2.gz DMROXKJYJAOOGW-UHFFFAOYSA-N 0 0 440.905 4.081 50 10 IICARN CCOc1cc(/C=C2\C(=N)N3N=C(c4ccccc4Cl)SC3=NC2=O)ccc1O ZINC000003858717 568754661 /nfs/dbraw/zinc/75/46/61/568754661.db2.gz LXPKSCNVLCYNIF-MJJUSULESA-N 0 0 426.885 4.112 50 10 IICARN COc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000263618495 568777717 /nfs/dbraw/zinc/77/77/17/568777717.db2.gz UBISUBSSBJHBDW-UHFFFAOYSA-N 0 0 432.929 4.128 50 10 IICARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018102842 568833507 /nfs/dbraw/zinc/83/35/07/568833507.db2.gz PHMDQFHXSRWGJF-ZRBLBEILSA-N 0 0 447.922 4.457 50 10 IICARN COc1cc(Br)c(C=C2SC(NC3CCCCC3)=NC2=O)cc1OC ZINC000097990780 568899942 /nfs/dbraw/zinc/89/99/42/568899942.db2.gz BBXHCUQKGFHKGL-CXUHLZMHSA-N 0 0 425.348 4.359 50 10 IICARN CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc(O)c3C(=O)[C@H]12 ZINC000252428156 568919672 /nfs/dbraw/zinc/91/96/72/568919672.db2.gz RHXQREPTELGYAS-AZDCECEISA-N 0 0 434.444 4.084 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298202 569131979 /nfs/dbraw/zinc/13/19/79/569131979.db2.gz GFSCHOHYTHORSQ-FQEVSTJZSA-N 0 0 441.503 4.012 50 10 biogenic IICARN CN1CCCc2cc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CCCC3)ccc21 ZINC000170600580 569142754 /nfs/dbraw/zinc/14/27/54/569142754.db2.gz GLWVVZXUHUIVOJ-UHFFFAOYSA-N 0 0 447.000 4.125 50 10 IICARN CCOC(=O)c1ccc(N2N=C(C)/C(=C\c3cc(Cl)c(O)c(OCC)c3)C2=O)cc1 ZINC000010059827 569152270 /nfs/dbraw/zinc/15/22/70/569152270.db2.gz NYFQJEQXDRZTKH-LICLKQGHSA-N 0 0 428.872 4.427 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914012 569165941 /nfs/dbraw/zinc/16/59/41/569165941.db2.gz XBNSLFVFRZTRAM-AREMUKBSSA-N 0 0 434.628 4.312 50 10 IICARN CCCCCN1C(=O)/C(=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21 ZINC000002695521 569180878 /nfs/dbraw/zinc/18/08/78/569180878.db2.gz CTSWTHUZMRWWGW-YPKPFQOOSA-N 0 0 425.373 4.187 50 10 IICARN CC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)c1ccco1 ZINC000037402152 569195159 /nfs/dbraw/zinc/19/51/59/569195159.db2.gz SSUCCYCCVAPKHB-QGZVFWFLSA-N 0 0 436.574 4.295 50 10 IICARN N=C1/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000002298324 569268372 /nfs/dbraw/zinc/26/83/72/569268372.db2.gz LITZADACZDOWJG-GDAHVAROSA-N 0 0 430.411 4.447 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4cccc(F)c4)[C@@H]3C2)cc1 ZINC000096456586 569400787 /nfs/dbraw/zinc/40/07/87/569400787.db2.gz IVXDRHJUAOJLMH-AHWVRZQESA-N 0 0 445.538 4.018 50 10 IICARN Nc1c2cc3c(nc2sc1C(=O)OC1CCN(C(=O)Nc2ccccc2)CC1)CCC3 ZINC000215745494 569415225 /nfs/dbraw/zinc/41/52/25/569415225.db2.gz CKYNXDNZLPSLSM-UHFFFAOYSA-N 0 0 436.537 4.221 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3ccccc3OCCOc3ccccc3C)C2=N)S1 ZINC000038205099 569462389 /nfs/dbraw/zinc/46/23/89/569462389.db2.gz SQGRARVLDXSCPQ-CNWYTCMHSA-N 0 0 434.521 4.482 50 10 IICARN Cc1cc(C(=O)COC(=O)CNC(=O)c2ccco2)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000008780310 569475600 /nfs/dbraw/zinc/47/56/00/569475600.db2.gz UKTYJXCTAMCDKJ-UHFFFAOYSA-N 0 0 449.290 4.150 50 10 IICARN Cc1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000008862494 569480218 /nfs/dbraw/zinc/48/02/18/569480218.db2.gz BOKPFOSYTQSHSV-UHFFFAOYSA-N 0 0 448.504 4.285 50 10 IICARN CN(C)c1ccc(CNC(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cc1 ZINC000040139483 569490898 /nfs/dbraw/zinc/49/08/98/569490898.db2.gz TYEYKWLGVMCGTK-QHCPKHFHSA-N 0 0 431.515 4.482 50 10 IICARN COc1ccc(O)c(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(O)c(OC)c2)c1 ZINC000245297715 569502479 /nfs/dbraw/zinc/50/24/79/569502479.db2.gz WPFQZSRAWPPQMV-CLOONOSVSA-N 0 0 448.475 4.366 50 10 IICARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(O)c(OC)c2)c1 ZINC000245297718 569502494 /nfs/dbraw/zinc/50/24/94/569502494.db2.gz WPFQZSRAWPPQMV-DFBJGRDBSA-N 0 0 448.475 4.366 50 10 IICARN N=C1/C(=C\c2ccccc2OCc2ccccc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000009300971 569520691 /nfs/dbraw/zinc/52/06/91/569520691.db2.gz YQGBREQHKUSBEC-ISOLXOJXSA-N 0 0 430.411 4.447 50 10 IICARN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000009526951 569544564 /nfs/dbraw/zinc/54/45/64/569544564.db2.gz NDXFDUWKLSBVBN-SANMLTNESA-N 0 0 445.563 4.304 50 10 IICARN Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1-c1ccccn1 ZINC000010037678 569577462 /nfs/dbraw/zinc/57/74/62/569577462.db2.gz OXCNJQLBZWIEAR-HXUWFJFHSA-N 0 0 448.504 4.360 50 10 IICARN O=C1/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)SC(=S)N1c1ccc(Cl)cc1 ZINC000051330818 193925333 /nfs/dbraw/zinc/92/53/33/193925333.db2.gz TWDOXFKFBOXODH-IDUWFGFVSA-N 0 0 442.905 4.316 50 10 IICARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1CCN(c2ccccc2OC)CC1 ZINC000002228468 132249437 /nfs/dbraw/zinc/24/94/37/132249437.db2.gz UCSMNUVJVRWIKP-OCEACIFDSA-N 0 0 437.500 4.183 50 10 IICARN COc1ccc(N2CCN(C(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)CC2)cc1 ZINC000008595668 132284804 /nfs/dbraw/zinc/28/48/04/132284804.db2.gz ZJQPKMSELIJEJW-UHFFFAOYSA-N 0 0 434.540 4.020 50 10 IICARN Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4c[nH]nc4-c4ccccc4)S3)CC2)cc1 ZINC000008682615 132290293 /nfs/dbraw/zinc/29/02/93/132290293.db2.gz BQIRLOXWDIBZAZ-RCCKNPSSSA-N 0 0 429.549 4.178 50 10 IICARN COc1ccc(/C=C2/SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1 ZINC000009246650 132310641 /nfs/dbraw/zinc/31/06/41/132310641.db2.gz RZSAILVNZYEOAA-DEDYPNTBSA-N 0 0 427.957 4.450 50 10 IICARN CCOCCCNc1cc(N2CCN(CC)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857855 519898262 /nfs/dbraw/zinc/89/82/62/519898262.db2.gz HTTUODJSGRBTOM-UHFFFAOYSA-N 0 0 434.540 4.020 50 10 IICARN CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1[O-] ZINC000022918392 523845575 /nfs/dbraw/zinc/84/55/75/523845575.db2.gz LTWWAZDOXVDRPW-UHFFFAOYSA-N 0 0 426.944 4.341 50 10 IICARN CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccc(N(C)C)cc1 ZINC000032977704 524077192 /nfs/dbraw/zinc/07/71/92/524077192.db2.gz IPHKMGAJXGMECZ-DEOSSOPVSA-N 0 0 440.551 4.282 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000035200237 526205102 /nfs/dbraw/zinc/20/51/02/526205102.db2.gz DSZTUYKUUNOKKL-LFVRLGFBSA-N 0 0 427.932 4.431 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NC1CCCC1 ZINC000035624627 526475435 /nfs/dbraw/zinc/47/54/35/526475435.db2.gz DWIAAJSTYNWQTR-PTNGSMBKSA-N 0 0 439.400 4.099 50 10 IICARN O=C(Cn1c2ccccc2nc1C(F)(F)F)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000031817931 527361988 /nfs/dbraw/zinc/36/19/88/527361988.db2.gz ZBKKENWHUKPDAM-UHFFFAOYSA-N 0 0 449.388 4.469 50 10 IICARN CCc1cc(=O)oc2c1cc(Cl)c1c2CN(c2cc(OC)c(OC)c(OC)c2)CO1 ZINC000009430038 536095379 /nfs/dbraw/zinc/09/53/79/536095379.db2.gz ANRUBXWZPBHCKZ-UHFFFAOYSA-N 0 0 431.872 4.391 50 10 IICARN CN1CCCc2cc([C@H](CNC(=O)c3cccc4ccccc43)N3CCOCC3)ccc21 ZINC000013008345 536397325 /nfs/dbraw/zinc/39/73/25/536397325.db2.gz CIGLIOJXTZYWOH-SANMLTNESA-N 0 0 429.564 4.026 50 10 IICARN COc1ccc(N2CCN(c3nc(=S)n(-c4ccccc4)c(C)c3C(C)=O)CC2)cc1 ZINC000000987115 536701529 /nfs/dbraw/zinc/70/15/29/536701529.db2.gz GDPYWRWORXNXDP-UHFFFAOYSA-N 0 0 434.565 4.448 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000000638424 555517518 /nfs/dbraw/zinc/51/75/18/555517518.db2.gz CSIDXEPMIDTVGP-PDGQHHTCSA-N 0 0 426.900 4.292 50 10 IICARN Nc1c(Cl)cc(N2C(=O)c3ccc(Br)cc3C2=O)cc1Br ZINC000000910464 555582589 /nfs/dbraw/zinc/58/25/89/555582589.db2.gz JOMHKSZXLGBLBY-UHFFFAOYSA-N 0 0 430.483 4.248 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)S1 ZINC000001157272 555659535 /nfs/dbraw/zinc/65/95/35/555659535.db2.gz RBHCQSARUOZTAA-YVLHZVERSA-N 0 0 431.311 4.135 50 10 IICARN COc1ccc(C2=N/C(=C/c3ccc(OC)c(OC)c3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000001218870 555685133 /nfs/dbraw/zinc/68/51/33/555685133.db2.gz GDZYMDXQCBPUJV-KGENOOAVSA-N 0 0 430.460 4.253 50 10 IICARN CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000001807267 555717564 /nfs/dbraw/zinc/71/75/64/555717564.db2.gz YUPUBLDAPQVCIV-LGMDPLHJSA-N 0 0 442.610 4.359 50 10 IICARN COc1cccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)c1 ZINC000001806717 555717593 /nfs/dbraw/zinc/71/75/93/555717593.db2.gz JOWPDPOORRVBNV-PFONDFGASA-N 0 0 447.335 4.186 50 10 IICARN CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S ZINC000002958883 556150951 /nfs/dbraw/zinc/15/09/51/556150951.db2.gz DXHDHBDRNCBFCQ-MOSHPQCFSA-N 0 0 445.562 4.383 50 10 IICARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000014010594 556354809 /nfs/dbraw/zinc/35/48/09/556354809.db2.gz YGEKZOILJUTKIO-JCMHNJIXSA-N 0 0 436.552 4.420 50 10 IICARN Nc1c(C(=O)OCc2ncc(-c3ccc(F)cc3)o2)ccc2c1C(=O)c1ccccc1C2=O ZINC000014071540 556361113 /nfs/dbraw/zinc/36/11/13/556361113.db2.gz PPRISRSQZZHCJX-UHFFFAOYSA-N 0 0 442.402 4.195 50 10 IICARN COc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015412902 556525699 /nfs/dbraw/zinc/52/56/99/556525699.db2.gz NYAIDNDYSOIDGX-XMMPIXPASA-N 0 0 433.483 4.021 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1OC ZINC000013601335 556532736 /nfs/dbraw/zinc/53/27/36/556532736.db2.gz POLLVMZFQDHLQU-BOPFTXTBSA-N 0 0 448.953 4.294 50 10 IICARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3Cl)C2=N)S1 ZINC000032964127 556584813 /nfs/dbraw/zinc/58/48/13/556584813.db2.gz YMJZIURXXYXMRX-CHLNCNNDSA-N 0 0 442.888 4.458 50 10 IICARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000136132598 556688499 /nfs/dbraw/zinc/68/84/99/556688499.db2.gz MTHKDCZYNZGXGA-KMDXXIMOSA-N 0 0 427.504 4.112 50 10 IICARN C[C@@H](NC(=O)N1CCC(CCc2ccc(O)cc2)CC1)c1ccc(N2CCOCC2)cc1 ZINC000058232124 556774352 /nfs/dbraw/zinc/77/43/52/556774352.db2.gz NFKKLKBZVQORHE-HXUWFJFHSA-N 0 0 437.584 4.344 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000020356351 557010482 /nfs/dbraw/zinc/01/04/82/557010482.db2.gz RBDUYYSMYXCPBK-DMNVVODESA-N 0 0 446.580 4.383 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1cccc(C)c1C ZINC000020356349 557010583 /nfs/dbraw/zinc/01/05/83/557010583.db2.gz APJKGVNMCVGUQM-DMNVVODESA-N 0 0 446.580 4.383 50 10 IICARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2O)n1 ZINC000000653976 557130013 /nfs/dbraw/zinc/13/00/13/557130013.db2.gz JXQSFMVBCMBABC-KRWDZBQOSA-N 0 0 439.859 4.162 50 10 IICARN O=C(N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1cccnc1 ZINC000006456944 557156097 /nfs/dbraw/zinc/15/60/97/557156097.db2.gz HQTBWFTVQLAQHH-IBGZPJMESA-N 0 0 434.839 4.416 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(Cl)cc(Cl)c4o3)CC2)cc1 ZINC000027793025 557274500 /nfs/dbraw/zinc/27/45/00/557274500.db2.gz IBUAWLDSNDTQAY-UHFFFAOYSA-N 0 0 433.291 4.071 50 10 IICARN COc1ccc(N2CCN(c3cc(C(=O)N4CCCCC4)c4ccccc4n3)CC2)cc1 ZINC000023334564 557349384 /nfs/dbraw/zinc/34/93/84/557349384.db2.gz NFCWWOWERYXLPZ-UHFFFAOYSA-N 0 0 430.552 4.196 50 10 IICARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000102592025 557356846 /nfs/dbraw/zinc/35/68/46/557356846.db2.gz AHXVPDQBQNHWMS-WHEQGISXSA-N 0 0 448.479 4.075 50 10 IICARN COc1ccc(NC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccc(OC)cc2)cc1 ZINC000100424603 557402422 /nfs/dbraw/zinc/40/24/22/557402422.db2.gz QTVUCMDYVXADOR-PXLXIMEGSA-N 0 0 444.447 4.359 50 10 IICARN CCCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccc(OC)cc3)n2)SC1=S ZINC000024992652 557830433 /nfs/dbraw/zinc/83/04/33/557830433.db2.gz FGEPMQSEKKQGIZ-MHWRWJLKSA-N 0 0 433.580 4.448 50 10 IICARN O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1 ZINC000002375364 562927215 /nfs/dbraw/zinc/92/72/15/562927215.db2.gz XPVYWAPJBOLDNP-UHFFFAOYSA-N 0 0 438.896 4.369 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(SC)cc1 ZINC000001149240 568662318 /nfs/dbraw/zinc/66/23/18/568662318.db2.gz HIBSYAHMJJWYIM-PDGQHHTCSA-N 0 0 425.506 4.303 50 10 IICARN CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S ZINC000001159234 568664001 /nfs/dbraw/zinc/66/40/01/568664001.db2.gz VMWRTHJXDGDFAF-WQRHYEAKSA-N 0 0 430.507 4.404 50 10 IICARN CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 ZINC000001186727 568736456 /nfs/dbraw/zinc/73/64/56/568736456.db2.gz ALQVMBWQMJOFCS-MFOYZWKCSA-N 0 0 432.954 4.448 50 10 IICARN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000004062952 568760075 /nfs/dbraw/zinc/76/00/75/568760075.db2.gz BLXOFAJPWVBGGZ-HYARGMPZSA-N 0 0 438.443 4.059 50 10 IICARN CCN1c2ccc(Br)cc2/C(=C2/SC(=S)N(C3CCCC3)C2=O)C1=O ZINC000016730246 568792352 /nfs/dbraw/zinc/79/23/52/568792352.db2.gz YGLKVAMXRIOAOU-PFONDFGASA-N 0 0 437.384 4.330 50 10 IICARN CCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000016730262 568792362 /nfs/dbraw/zinc/79/23/62/568792362.db2.gz VPKARDAXXOERHZ-YPKPFQOOSA-N 0 0 425.373 4.187 50 10 IICARN CCCCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)c2cc(Br)ccc21 ZINC000016731369 568792592 /nfs/dbraw/zinc/79/25/92/568792592.db2.gz DOJUGMZFPZXFGT-YPKPFQOOSA-N 0 0 425.373 4.187 50 10 IICARN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000100726737 568838932 /nfs/dbraw/zinc/83/89/32/568838932.db2.gz PHMDQFHXSRWGJF-YTFSRNRJSA-N 0 0 447.922 4.457 50 10 IICARN CCOc1ccc(NC2=NC(=O)C(=C3C(=O)Nc4ccc(Br)cc43)S2)cc1 ZINC000001803090 568908454 /nfs/dbraw/zinc/90/84/54/568908454.db2.gz HWGQMDJNQRJPOY-FOCLMDBBSA-N 0 0 444.310 4.253 50 10 IICARN CN(C)c1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Nc3cccc(F)c3)C2)cc1 ZINC000065136775 569110264 /nfs/dbraw/zinc/11/02/64/569110264.db2.gz VHRNBFBPQBPRHV-IBGZPJMESA-N 0 0 426.536 4.232 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2[N+](=O)[O-])N2CCc3ccccc3C2)cc1 ZINC000036653785 569130191 /nfs/dbraw/zinc/13/01/91/569130191.db2.gz OGSZHSAKCWMMAG-VWLOTQADSA-N 0 0 444.535 4.190 50 10 IICARN CCOc1ccc(-c2n[nH]cc2C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1Cl ZINC000071011366 569149252 /nfs/dbraw/zinc/14/92/52/569149252.db2.gz QYNJBHCCBKJMKS-UHFFFAOYSA-N 0 0 440.931 4.100 50 10 IICARN COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OC(C)=O ZINC000013914098 569157284 /nfs/dbraw/zinc/15/72/84/569157284.db2.gz BOPQBWJSVXFBIT-LICLKQGHSA-N 0 0 429.270 4.189 50 10 IICARN COCCCN1C(=O)/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)C(C(=O)OC)=C1C ZINC000002099212 569179545 /nfs/dbraw/zinc/17/95/45/569179545.db2.gz LTOCBFOAYABTNW-JCMHNJIXSA-N 0 0 436.552 4.420 50 10 IICARN CCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000002245156 569213500 /nfs/dbraw/zinc/21/35/00/569213500.db2.gz QJVPNVNJVMYJAU-ATVHPVEESA-N 0 0 444.626 4.462 50 10 IICARN COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)c1 ZINC000027572553 569273718 /nfs/dbraw/zinc/27/37/18/569273718.db2.gz XTHAETDLAIMUBR-JFSXHJKUSA-N 0 0 435.505 4.320 50 10 IICARN O=C1/C(=C/c2ccc(N3CCCCC3)o2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002326410 569274344 /nfs/dbraw/zinc/27/43/44/569274344.db2.gz MVWFJRXUZLUBOW-WQRHYEAKSA-N 0 0 428.535 4.400 50 10 IICARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4)cc3)C(=N)N12 ZINC000020114733 569334791 /nfs/dbraw/zinc/33/47/91/569334791.db2.gz RKSLOIVHMFIKFG-SKQNHENMSA-N 0 0 436.518 4.236 50 10 IICARN O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)c1ccc(O)c(O)c1 ZINC000002908980 569424679 /nfs/dbraw/zinc/42/46/79/569424679.db2.gz IYBYGYYAVLJTAQ-UHFFFAOYSA-N 0 0 442.493 4.032 50 10 IICARN COc1ccc(N2CCN(Cc3cc(=O)c(OCc4ccccc4Cl)co3)CC2)cc1 ZINC000056949972 569428490 /nfs/dbraw/zinc/42/84/90/569428490.db2.gz BUSGCCIXPMQPKQ-UHFFFAOYSA-N 0 0 440.927 4.203 50 10 IICARN O=C(c1cccc([N+](=O)[O-])c1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000003087494 569439940 /nfs/dbraw/zinc/43/99/40/569439940.db2.gz FESUJVSJRMGSNQ-ZSOIEALJSA-N 0 0 449.307 4.399 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000003263795 569443364 /nfs/dbraw/zinc/44/33/64/569443364.db2.gz PKTRRWIIVXWOKF-XMMPIXPASA-N 0 0 435.911 4.397 50 10 IICARN Cc1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003418475 569450316 /nfs/dbraw/zinc/45/03/16/569450316.db2.gz XLSZRMIOONMNFY-UHFFFAOYSA-N 0 0 434.477 4.243 50 10 IICARN Cc1cc(C(=O)CSc2nnnn2-c2cccc(C)c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003533822 569453497 /nfs/dbraw/zinc/45/34/97/569453497.db2.gz WVHRLBIQWKELQD-UHFFFAOYSA-N 0 0 447.520 4.082 50 10 IICARN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(c4ccccc4)C3=O)c2C)c1 ZINC000008450532 569464864 /nfs/dbraw/zinc/46/48/64/569464864.db2.gz PEYUYMUUTNCNAG-PXLXIMEGSA-N 0 0 429.476 4.368 50 10 IICARN CCc1ccc(NC(=O)C2=C3CCCN3c3cc(Br)ccc3S2(=O)=O)cc1 ZINC000067244866 569465867 /nfs/dbraw/zinc/46/58/67/569465867.db2.gz XKEATSDDBIKGFV-UHFFFAOYSA-N 0 0 447.354 4.249 50 10 IICARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000008714014 569471070 /nfs/dbraw/zinc/47/10/70/569471070.db2.gz QOBDHUQYWFUUMA-ATVHPVEESA-N 0 0 427.507 4.133 50 10 IICARN CN(C)c1ccc(CNC(=O)CSc2nc(-c3ccc(Br)cc3)c[nH]2)cc1 ZINC000008725020 569472112 /nfs/dbraw/zinc/47/21/12/569472112.db2.gz OUYNSMORDJJOLQ-UHFFFAOYSA-N 0 0 445.386 4.314 50 10 IICARN COc1ccc(N(CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)Cc2ccccc2)cc1 ZINC000008726196 569472319 /nfs/dbraw/zinc/47/23/19/569472319.db2.gz KTSIYHUUEGOGQL-UHFFFAOYSA-N 0 0 445.563 4.382 50 10 IICARN O=C1/C(=C\c2c[nH]c3ccccc23)SC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008870248 569480559 /nfs/dbraw/zinc/48/05/59/569480559.db2.gz SUWYURXZBMCSLG-FRKPEAEDSA-N 0 0 441.450 4.213 50 10 IICARN Cc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)c2ccc(O)c(O)c2)cc1 ZINC000008954268 569490060 /nfs/dbraw/zinc/49/00/60/569490060.db2.gz DLCXCZZIZVEGIR-UHFFFAOYSA-N 0 0 432.501 4.139 50 10 IICARN C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000009215791 569512026 /nfs/dbraw/zinc/51/20/26/569512026.db2.gz RTIAZHYTOJDMRG-HYTQYMIGSA-N 0 0 435.574 4.117 50 10 IICARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)NCc2cc(C)n(-c3cccc(C)c3)c2C)c1 ZINC000009228754 569513660 /nfs/dbraw/zinc/51/36/60/569513660.db2.gz SMBXHZDTIPVCPS-UHFFFAOYSA-N 0 0 449.507 4.297 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(SC)SC4=NC3=O)c2C)cc1 ZINC000009293367 569520209 /nfs/dbraw/zinc/52/02/09/569520209.db2.gz SIXYGUMXIVNVHF-YGHDLIBZSA-N 0 0 425.539 4.042 50 10 IICARN COc1ccc(C)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(SC)SC3=NC2=O)c1C ZINC000009308263 569521435 /nfs/dbraw/zinc/52/14/35/569521435.db2.gz NTFYWOZXVFZYAR-BXODQFHZSA-N 0 0 439.566 4.351 50 10 IICARN CC(=O)[C@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N12 ZINC000009307979 569521452 /nfs/dbraw/zinc/52/14/52/569521452.db2.gz OFCMPHRWWYSXAE-SDHOMARFSA-N 0 0 434.495 4.412 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000009309279 569521573 /nfs/dbraw/zinc/52/15/73/569521573.db2.gz CAKKCFXJEYVOAQ-BNHNGMILSA-N 0 0 433.468 4.494 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N1CCCC[C@H]1c1cccnc1 ZINC000009348714 569524582 /nfs/dbraw/zinc/52/45/82/569524582.db2.gz WNZTTXMNTGEIAJ-IZILLXMLSA-N 0 0 441.553 4.176 50 10 IICARN Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000009548623 569546488 /nfs/dbraw/zinc/54/64/88/569546488.db2.gz RJHYZRNYGZPPDP-HNNXBMFYSA-N 0 0 449.939 4.027 50 10 IICARN COc1ccc(C2(Nc3cc(OC)c(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1 ZINC000009561381 569547121 /nfs/dbraw/zinc/54/71/21/569547121.db2.gz IUECGJUGFUSTDW-UHFFFAOYSA-N 0 0 433.460 4.108 50 10 IICARN CC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000009664132 569557349 /nfs/dbraw/zinc/55/73/49/569557349.db2.gz YMNBHQJDGYUJTC-UHFFFAOYSA-N 0 0 443.455 4.045 50 10 IICARN Cc1cc2c(cc1S(=O)(=O)NCc1ccc(N(C)C)cc1)[nH]c1c2C(=O)CC(C)(C)C1 ZINC000009685615 569560744 /nfs/dbraw/zinc/56/07/44/569560744.db2.gz BGQYGVOPUWKLDA-UHFFFAOYSA-N 0 0 439.581 4.176 50 10 IICARN C[C@@H](NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(Cl)cc1 ZINC000009703751 569561337 /nfs/dbraw/zinc/56/13/37/569561337.db2.gz FYXWOPXHTAPNMW-CQSZACIVSA-N 0 0 447.874 4.150 50 10 IICARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2ccccc2Sc2ccccc2)cc1 ZINC000009717093 569563263 /nfs/dbraw/zinc/56/32/63/569563263.db2.gz SKHDBKGEIKKNNN-UHFFFAOYSA-N 0 0 435.549 4.167 50 10 IICARN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])CCCC2 ZINC000010186430 569578359 /nfs/dbraw/zinc/57/83/59/569578359.db2.gz JMLPUGIHRJOHED-KRWDZBQOSA-N 0 0 448.585 4.066 50 10 IICARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3ccco3)CC2)cc1 ZINC000004057492 132269303 /nfs/dbraw/zinc/26/93/03/132269303.db2.gz YALGGFXFIBVQKV-VGOFRKELSA-N 0 0 425.554 4.032 50 10 IICARN COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000008599695 132285960 /nfs/dbraw/zinc/28/59/60/132285960.db2.gz WXDAKFOQOHGHKZ-UHFFFAOYSA-N 0 0 427.888 4.117 50 10 IICARN COc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000020037482 521943457 /nfs/dbraw/zinc/94/34/57/521943457.db2.gz QMTFPJQVOHBRDE-MQKNVOJVSA-N 0 0 449.488 4.170 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000022665383 522247762 /nfs/dbraw/zinc/24/77/62/522247762.db2.gz MJVBIPAVXVCAAK-SANMLTNESA-N 0 0 428.580 4.046 50 10 IICARN COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccc(Cl)c1 ZINC000001074388 522865429 /nfs/dbraw/zinc/86/54/29/522865429.db2.gz KTLOLVYVJMZDEW-UYRXBGFRSA-N 0 0 441.911 4.273 50 10 IICARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)o1 ZINC000032109401 522972494 /nfs/dbraw/zinc/97/24/94/522972494.db2.gz ANPFGPQMFDZZEU-OVDNTTTISA-N 0 0 439.453 4.139 50 10 IICARN Cc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000022665471 524195654 /nfs/dbraw/zinc/19/56/54/524195654.db2.gz AKCCATAOUSHGRP-MHZLTWQESA-N 0 0 442.607 4.354 50 10 IICARN Cc1cc(-c2csc(NCc3ccco3)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012509316 526049760 /nfs/dbraw/zinc/04/97/60/526049760.db2.gz UULPBEWAOITOLD-UHFFFAOYSA-N 0 0 428.539 4.070 50 10 IICARN Cc1cc(C(=O)CSc2nnc3n2CCCCC3)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000012533862 526215414 /nfs/dbraw/zinc/21/54/14/526215414.db2.gz VWUAOSYZGWBARJ-UHFFFAOYSA-N 0 0 438.553 4.158 50 10 IICARN O=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1cc2ccccc2nc1N1CCOCC1 ZINC000012807648 527463474 /nfs/dbraw/zinc/46/34/74/527463474.db2.gz ZDARPNJLKCRLAV-SAPNQHFASA-N 0 0 444.922 4.379 50 10 IICARN CCOC(=O)N1CCN(c2cc(NCC(C)C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641622 535778959 /nfs/dbraw/zinc/77/89/59/535778959.db2.gz NGWFUROUEKWOPH-UHFFFAOYSA-N 0 0 448.523 4.386 50 10 IICARN COc1ccc(N2CCN(c3nc4c(c(Nc5ccccc5)n3)C(=O)CCC4)CC2)cc1 ZINC000009061062 536702493 /nfs/dbraw/zinc/70/24/93/536702493.db2.gz BUOISPCEZVVUCK-UHFFFAOYSA-N 0 0 429.524 4.074 50 10 IICARN COC(=O)c1c(NC(=O)C[C@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000000938443 555586164 /nfs/dbraw/zinc/58/61/64/555586164.db2.gz GLNQEKZUWJURTI-APPDUMDISA-N 0 0 441.553 4.038 50 10 IICARN CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(Br)c2)SC1=S ZINC000001065289 555617830 /nfs/dbraw/zinc/61/78/30/555617830.db2.gz FBJBHCOQZQLEDN-POHAHGRESA-N 0 0 437.178 4.441 50 10 IICARN CC(C)N1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000001148255 555654719 /nfs/dbraw/zinc/65/47/19/555654719.db2.gz QJIXDXGWMHJEQN-VBKFSLOCSA-N 0 0 439.587 4.455 50 10 IICARN COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1 ZINC000001275236 555688700 /nfs/dbraw/zinc/68/87/00/555688700.db2.gz ARCCWIRTDHVJAI-UHFFFAOYSA-N 0 0 433.489 4.329 50 10 IICARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(Br)cc4)C3=N)S2)cc1 ZINC000002814074 556145854 /nfs/dbraw/zinc/14/58/54/556145854.db2.gz MLMOHJZBLQOFJI-ACXWOISZSA-N 0 0 425.311 4.425 50 10 IICARN O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000003073047 556308032 /nfs/dbraw/zinc/30/80/32/556308032.db2.gz LGLVFYQHJBBAGB-UHFFFAOYSA-N 0 0 442.503 4.110 50 10 IICARN Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)c1 ZINC000013896291 556329640 /nfs/dbraw/zinc/32/96/40/556329640.db2.gz NHLAUUSKXKFTNB-LDADJPATSA-N 0 0 430.507 4.192 50 10 IICARN CCOC(=O)N1CCC(NC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)CC1 ZINC000032906344 556552192 /nfs/dbraw/zinc/55/21/92/556552192.db2.gz HPCNHMHYMZAZQV-UHFFFAOYSA-N 0 0 448.361 4.207 50 10 IICARN COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1Br ZINC000015799120 556552437 /nfs/dbraw/zinc/55/24/37/556552437.db2.gz CDMIIIPHGGVRHR-UHFFFAOYSA-N 0 0 436.261 4.485 50 10 IICARN COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1Cl ZINC000032964375 556586878 /nfs/dbraw/zinc/58/68/78/556586878.db2.gz BCYHKQOBKNOYKT-BQLOJNAPSA-N 0 0 427.917 4.414 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(Cl)cc2N)c(C)n1-c1ccc2c(c1)OCO2 ZINC000002635522 556801360 /nfs/dbraw/zinc/80/13/60/556801360.db2.gz GMDWEEUSYBUXKX-UHFFFAOYSA-N 0 0 426.856 4.098 50 10 IICARN Cc1cc(C(=O)N[C@@H](c2nc[nH]n2)c2cccc(C(F)(F)F)c2)c(C)n1-c1ccccn1 ZINC000097108889 556989808 /nfs/dbraw/zinc/98/98/08/556989808.db2.gz WPYAWRVFEBKODI-LJQANCHMSA-N 0 0 440.429 4.145 50 10 IICARN O=C(Nc1cccc(NC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)c1)c1ccco1 ZINC000048229624 557048711 /nfs/dbraw/zinc/04/87/11/557048711.db2.gz SFIGMZMSTUKWLE-FQEVSTJZSA-N 0 0 435.480 4.451 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(-c3csc(NC(=O)C4CCOCC4)n3)c2C)cc1 ZINC000023271665 557081479 /nfs/dbraw/zinc/08/14/79/557081479.db2.gz FXRMQYVMWKZAGP-UHFFFAOYSA-N 0 0 439.537 4.369 50 10 IICARN O=C(C1=CN(c2cccc(Br)c2)c2ccccc2S1(=O)=O)N1CCCCC1 ZINC000048988495 557083141 /nfs/dbraw/zinc/08/31/41/557083141.db2.gz OBPKTLDCODDCMZ-UHFFFAOYSA-N 0 0 447.354 4.228 50 10 IICARN CCOc1cc(N(CC)CC)ccc1/C=C1/NC(=S)N(c2ccc(OC)cc2)C1=O ZINC000033334360 557118556 /nfs/dbraw/zinc/11/85/56/557118556.db2.gz KACRTWNPCGEAIX-XSFVSMFZSA-N 0 0 425.554 4.202 50 10 IICARN CCOc1ccc(C2(CC(=O)Nc3ccccc3)C(=O)c3ccccc3C2=O)cc1OC ZINC000000753756 557168645 /nfs/dbraw/zinc/16/86/45/557168645.db2.gz NWEVETBELBIZDC-UHFFFAOYSA-N 0 0 429.472 4.440 50 10 IICARN C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000011577513 557203368 /nfs/dbraw/zinc/20/33/68/557203368.db2.gz LQNSLNNTQYZLIE-UHFFFAOYSA-N 0 0 432.451 4.086 50 10 IICARN CC(=O)N1[C@H](C(=O)NCCc2ccc(Cl)cc2Cl)CS[C@@H]1c1ccccc1O ZINC000027118084 557257256 /nfs/dbraw/zinc/25/72/56/557257256.db2.gz FJSDNEAOAGLFTO-FXAWDEMLSA-N 0 0 439.364 4.020 50 10 IICARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000027572128 557265845 /nfs/dbraw/zinc/26/58/45/557265845.db2.gz WGVMIZPFGGJCKW-LPYMAVHISA-N 0 0 446.482 4.073 50 10 IICARN CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21 ZINC000033414324 557339716 /nfs/dbraw/zinc/33/97/16/557339716.db2.gz JJDPQUKIGIAZRZ-GHRIWEEISA-N 0 0 438.325 4.476 50 10 IICARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102721929 557368813 /nfs/dbraw/zinc/36/88/13/557368813.db2.gz KRWAHTYTUHKDKY-CCDWMCETSA-N 0 0 441.531 4.366 50 10 IICARN COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1OC ZINC000008608800 562957567 /nfs/dbraw/zinc/95/75/67/562957567.db2.gz UGLFTLSTBIHHIY-XMMPIXPASA-N 0 0 445.563 4.304 50 10 IICARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 ZINC000001237653 568774342 /nfs/dbraw/zinc/77/43/42/568774342.db2.gz GRLNPXATFVLLDR-RGEXLXHISA-N 0 0 442.562 4.324 50 10 IICARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1OC ZINC000016805301 568793194 /nfs/dbraw/zinc/79/31/94/568793194.db2.gz RDUZOZHAFQVBAU-UNOMPAQXSA-N 0 0 437.546 4.388 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1O)C[C@H](c1ccccc1O)N2 ZINC000015830176 568841450 /nfs/dbraw/zinc/84/14/50/568841450.db2.gz VCVCJAGXEZAHKD-GOSISDBHSA-N 0 0 443.931 4.224 50 10 biogenic IICARN N=C1/C(=C/c2cccc(Br)c2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015837869 568844528 /nfs/dbraw/zinc/84/45/28/568844528.db2.gz QFJKHYCBUNLNDY-SRRKIXIOSA-N 0 0 425.311 4.311 50 10 IICARN Cc1cc(C(=O)[C@@H](C)Sc2nc(N)cc(N)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000016049589 568869388 /nfs/dbraw/zinc/86/93/88/568869388.db2.gz KDIBALIMLFPJAH-GFCCVEGCSA-N 0 0 433.484 4.013 50 10 IICARN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000016193665 568872483 /nfs/dbraw/zinc/87/24/83/568872483.db2.gz RNGNUINCWXTCOY-QBILMKHKSA-N 0 0 433.405 4.115 50 10 IICARN Cc1ccc2c(c1)SC(=Cc1sc3ccccc3[n+]1CCCS(=O)(=O)[O-])N2C ZINC000006281961 568881919 /nfs/dbraw/zinc/88/19/19/568881919.db2.gz BNVOIYZNYDXEGF-UHFFFAOYSA-O 0 0 433.600 4.223 50 10 IICARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000245311668 568914505 /nfs/dbraw/zinc/91/45/05/568914505.db2.gz PWGSGXKGZUSYKQ-WXFUMESZSA-N 0 0 444.487 4.232 50 10 IICARN CCc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000016837460 569162685 /nfs/dbraw/zinc/16/26/85/569162685.db2.gz WKWBVXIEAAWKQZ-SANMLTNESA-N 0 0 449.620 4.397 50 10 IICARN Cc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000017135850 569174488 /nfs/dbraw/zinc/17/44/88/569174488.db2.gz LPIVCMYCLCIORP-MHZLTWQESA-N 0 0 442.607 4.354 50 10 IICARN Cc1cccc(N2C(=O)/C(=C/c3ccc(OS(C)(=O)=O)c(Cl)c3)SC2=S)c1 ZINC000002822816 569177493 /nfs/dbraw/zinc/17/74/93/569177493.db2.gz XMWQFNQAICFFBD-YBEGLDIGSA-N 0 0 439.967 4.393 50 10 IICARN C[NH+](C)Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000002129122 569184305 /nfs/dbraw/zinc/18/43/05/569184305.db2.gz YINFMRAMOMNGQI-UHFFFAOYSA-N 0 0 442.265 4.096 50 10 biogenic IICARN COC(=O)[C@H]1[C@@H]2c3ccccc3-c3ccccc3[C@H]2[C@@H](C(=O)OC)N1c1ccc(OC)cc1 ZINC000252623460 569202190 /nfs/dbraw/zinc/20/21/90/569202190.db2.gz ORZIQFXIFXKVQS-VPBXCIAMSA-N 0 0 443.499 4.146 50 10 IICARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=NN1CCN(c2ccccc2F)CC1 ZINC000252678293 569210489 /nfs/dbraw/zinc/21/04/89/569210489.db2.gz DFRQZNOBWGIVBH-UHFFFAOYSA-N 0 0 425.464 4.313 50 10 IICARN CCN(CC)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000027475085 569214144 /nfs/dbraw/zinc/21/41/44/569214144.db2.gz OHYBOMZCZSGJCB-RGEXLXHISA-N 0 0 425.579 4.387 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N(C)Cc3ccccc3)C2=O)cc1 ZINC000002301100 569271400 /nfs/dbraw/zinc/27/14/00/569271400.db2.gz DPNCGSYSIUCYJG-HKWRFOASSA-N 0 0 440.590 4.335 50 10 IICARN O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000012956342 569305266 /nfs/dbraw/zinc/30/52/66/569305266.db2.gz FBHINWQNCQTZNB-GWJSJLEESA-N 0 0 441.361 4.285 50 10 IICARN COc1cccc(OCCn2cc(/C=C3/C(=N)N4OC(C)=CC4=NC3=O)c3ccccc32)c1 ZINC000020236026 569357384 /nfs/dbraw/zinc/35/73/84/569357384.db2.gz UFADHPBXNGWCRY-AFKZWVQSSA-N 0 0 442.475 4.179 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000020236869 569357458 /nfs/dbraw/zinc/35/74/58/569357458.db2.gz QVWFWGUEWLLGRZ-DGOGAKRRSA-N 0 0 448.435 4.023 50 10 IICARN Cc1c(NS(=O)(=O)c2ccccc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1 ZINC000002503809 569406039 /nfs/dbraw/zinc/40/60/39/569406039.db2.gz LRKVSWKZNLNUGN-UHFFFAOYSA-N 0 0 445.562 4.458 50 10 IICARN COc1ccc(N2CCN([C@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000057548212 569439588 /nfs/dbraw/zinc/43/95/88/569439588.db2.gz FKHKPNMJLYAPMX-OAQYLSRUSA-N 0 0 429.564 4.112 50 10 IICARN CCOC(=O)C1CCN(C(=O)c2cc(C)n(-c3cccc(Br)c3)c2C)CC1 ZINC000058007009 569444636 /nfs/dbraw/zinc/44/46/36/569444636.db2.gz MMUSKTINIBNQRN-UHFFFAOYSA-N 0 0 433.346 4.272 50 10 IICARN CN(C)c1ccc(CNC(=O)CSc2nccn2-c2ccc(Br)cc2)cc1 ZINC000008719869 569471410 /nfs/dbraw/zinc/47/14/10/569471410.db2.gz AIDZVBBMDOSWRX-UHFFFAOYSA-N 0 0 445.386 4.109 50 10 IICARN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000008820312 569477120 /nfs/dbraw/zinc/47/71/20/569477120.db2.gz BNARYTXZHQIGRA-VCHYOVAHSA-N 0 0 430.595 4.346 50 10 IICARN C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000009140434 569507285 /nfs/dbraw/zinc/50/72/85/569507285.db2.gz RWKCDFSFHRZMCB-ZIAGYGMSSA-N 0 0 439.895 4.062 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000009159546 569508670 /nfs/dbraw/zinc/50/86/70/569508670.db2.gz UFMVVKSPJMITBV-BVDVPRQSSA-N 0 0 444.495 4.296 50 10 IICARN CCN(CC)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2)cc1 ZINC000009288898 569519495 /nfs/dbraw/zinc/51/94/95/569519495.db2.gz GBZDIUIREOILCW-UHFFFAOYSA-N 0 0 426.524 4.487 50 10 IICARN CCOc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(SC)SC3=NC2=O)c1C ZINC000009309704 569521632 /nfs/dbraw/zinc/52/16/32/569521632.db2.gz PJSTYWQYGZMXKC-AZAZKDLZSA-N 0 0 439.566 4.433 50 10 IICARN COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(SC)SC4=NC3=O)c2C)c1 ZINC000009309692 569521644 /nfs/dbraw/zinc/52/16/44/569521644.db2.gz GNZSBPKENQRYMA-BGQXKEBWSA-N 0 0 425.539 4.042 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N1CCCC[C@@H]1c1cccnc1 ZINC000009348713 569524557 /nfs/dbraw/zinc/52/45/57/569524557.db2.gz WNZTTXMNTGEIAJ-GEBKJHSDSA-N 0 0 441.553 4.176 50 10 IICARN CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1 ZINC000009444405 569535853 /nfs/dbraw/zinc/53/58/53/569535853.db2.gz OPWGAXRLWLJCDD-GHRIWEEISA-N 0 0 444.534 4.076 50 10 IICARN O=C(CSc1nnc(-c2ccccc2)o1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009509082 569542473 /nfs/dbraw/zinc/54/24/73/569542473.db2.gz HHTUOBAVZKKCLI-UHFFFAOYSA-N 0 0 441.468 4.243 50 10 IICARN CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)cc1 ZINC000009704309 569561487 /nfs/dbraw/zinc/56/14/87/569561487.db2.gz XRTKJDKKVIEROP-KRWDZBQOSA-N 0 0 436.508 4.092 50 10 IICARN COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1OC ZINC000009851145 569571465 /nfs/dbraw/zinc/57/14/65/569571465.db2.gz AKMNOLURYMQWPH-NOMGLIDZSA-N 0 0 437.492 4.146 50 10 IICARN Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000009952034 569574575 /nfs/dbraw/zinc/57/45/75/569574575.db2.gz LNJPXGKXMAKWKZ-UHFFFAOYSA-N 0 0 431.895 4.324 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@@H]2Nc3cc(C)c(C)cc3NC2=O)sc2c1CCCC2 ZINC000000633917 193864818 /nfs/dbraw/zinc/86/48/18/193864818.db2.gz ZGGYTHXENFBLNN-KRWDZBQOSA-N 0 0 441.553 4.182 50 10 IICARN CCOC(=O)[C@@H]1CCCN(c2cc(N3CCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009642139 132324483 /nfs/dbraw/zinc/32/44/83/132324483.db2.gz QQFXHJOCYHWPFO-MRXNPFEDSA-N 0 0 445.519 4.419 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4[N+](=O)[O-])c(Cl)c3)C(=N)N2O1 ZINC000020236884 520854559 /nfs/dbraw/zinc/85/45/59/520854559.db2.gz DZZRGWHGTHTCIL-IOBVOHSESA-N 0 0 438.827 4.278 50 10 IICARN CN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1)C(=O)CC(C)(C)C ZINC000035962131 522452220 /nfs/dbraw/zinc/45/22/20/522452220.db2.gz XVWJLZORPVIPQS-FQEVSTJZSA-N 0 0 428.964 4.251 50 10 IICARN COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2ccc(N3CCOCC3)cc2)cc1 ZINC000012534691 523948048 /nfs/dbraw/zinc/94/80/48/523948048.db2.gz JMXQRZVXHKNHJC-SANMLTNESA-N 0 0 443.547 4.341 50 10 IICARN Cc1cccc(-c2noc(-c3cccnc3N3CCN(c4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000033004326 524130204 /nfs/dbraw/zinc/13/02/04/524130204.db2.gz FTALDOARBYNEBB-UHFFFAOYSA-N 0 0 441.491 4.162 50 10 IICARN COc1ccc(OCCCOc2c(/C=C3/SC(=S)N(C)C3=O)cccc2OC)cc1 ZINC000015857361 524948100 /nfs/dbraw/zinc/94/81/00/524948100.db2.gz SNDPVGABKAPNLO-XMHGGMMESA-N 0 0 445.562 4.383 50 10 IICARN Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCC3(CC2)OCCO3)c1[O-] ZINC000012914014 525262856 /nfs/dbraw/zinc/26/28/56/525262856.db2.gz FAHKUMRHJNQSRJ-UHFFFAOYSA-N 0 0 432.520 4.445 50 10 IICARN Cc1cccn2c(=O)cc(CSc3ncc(-c4ccccc4)n3C[C@H]3CCCO3)nc12 ZINC000021728691 525462459 /nfs/dbraw/zinc/46/24/59/525462459.db2.gz RALWIXLZFJEFRV-HXUWFJFHSA-N 0 0 432.549 4.338 50 10 IICARN Cc1cc(C(=O)COC(=O)C[C@@](O)(c2ccco2)C(F)(F)F)c(C)n1-c1ccccc1 ZINC000012563304 526210021 /nfs/dbraw/zinc/21/00/21/526210021.db2.gz VBZJYNTTXBOARQ-OAQYLSRUSA-N 0 0 435.398 4.253 50 10 IICARN COc1cccc(OC)c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000015780697 526216856 /nfs/dbraw/zinc/21/68/56/526216856.db2.gz QBDHLXOZAPPMAV-HSZRJFAPSA-N 0 0 445.563 4.304 50 10 IICARN N=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000020356230 526838946 /nfs/dbraw/zinc/83/89/46/526838946.db2.gz HJDUXLSNUVNGGK-GQLQIFLCSA-N 0 0 425.901 4.272 50 10 IICARN O=C(c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCc2ccccc21 ZINC000009661642 526865857 /nfs/dbraw/zinc/86/58/57/526865857.db2.gz YFWMQNJTLSVLTA-UHFFFAOYSA-N 0 0 446.510 4.390 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 ZINC000000623628 555511411 /nfs/dbraw/zinc/51/14/11/555511411.db2.gz SQGSBQLWMPEJMP-MRXNPFEDSA-N 0 0 430.551 4.245 50 10 IICARN CCOc1ccc(-n2c(C)cc(/C=C3/SC(=O)N([C@@H](C)C(=O)OC)C3=O)c2C)cc1 ZINC000000982538 555593588 /nfs/dbraw/zinc/59/35/88/555593588.db2.gz MGARAMHNXJNNDO-UZUMKDMXSA-N 0 0 428.510 4.091 50 10 IICARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O ZINC000000981160 555593640 /nfs/dbraw/zinc/59/36/40/555593640.db2.gz LCFYVNGMIUSPIA-FPXKJXHESA-N 0 0 441.553 4.148 50 10 IICARN O=C(c1ccccc1Br)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001027462 555604652 /nfs/dbraw/zinc/60/46/52/555604652.db2.gz OSIGQENHRJRPPB-ZROIWOOFSA-N 0 0 449.307 4.399 50 10 IICARN O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O ZINC000001126191 555640748 /nfs/dbraw/zinc/64/07/48/555640748.db2.gz IIBNBOUXOJSYET-WQRHYEAKSA-N 0 0 431.498 4.135 50 10 IICARN CCCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000001454928 555699939 /nfs/dbraw/zinc/69/99/39/555699939.db2.gz NYCZPXGTMHCOHQ-SSZFMOIBSA-N 0 0 439.587 4.457 50 10 IICARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc1 ZINC000002365328 555772650 /nfs/dbraw/zinc/77/26/50/555772650.db2.gz UPPGAFNSAZAINS-PTNGSMBKSA-N 0 0 446.623 4.275 50 10 IICARN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000002959883 555867562 /nfs/dbraw/zinc/86/75/62/555867562.db2.gz QHSOOPQSFKYQGL-MHWRWJLKSA-N 0 0 439.967 4.247 50 10 IICARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(Cl)cc2)SC1=S ZINC000002201676 556057227 /nfs/dbraw/zinc/05/72/27/556057227.db2.gz KLRLOFSMFMNKOI-PTNGSMBKSA-N 0 0 443.937 4.361 50 10 IICARN Cc1ccc(O)c(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c1 ZINC000005613684 556060564 /nfs/dbraw/zinc/06/05/64/556060564.db2.gz IAQZPGKQKHHPQN-UHFFFAOYSA-N 0 0 425.529 4.453 50 10 IICARN CO[C@]12C=C[C@H](CC1)[C@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc(O)c3C(=O)[C@@H]12 ZINC000008445492 556179879 /nfs/dbraw/zinc/17/98/79/556179879.db2.gz RHXQREPTELGYAS-LNICELHZSA-N 0 0 434.444 4.084 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1OC ZINC000008721787 556203072 /nfs/dbraw/zinc/20/30/72/556203072.db2.gz VMHJTTZDAWNODE-XNTDXEJSSA-N 0 0 432.479 4.026 50 10 IICARN COc1cc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)ccc1OCc1ccccc1 ZINC000009310061 556278876 /nfs/dbraw/zinc/27/88/76/556278876.db2.gz PERNXZAKWQXXKK-QSBCOWLBSA-N 0 0 438.549 4.354 50 10 IICARN O=C1/C(=C/c2ccc(O)c(I)c2)SC(=S)N1c1ccccc1 ZINC000014008769 556353698 /nfs/dbraw/zinc/35/36/98/556353698.db2.gz QLZWVIGFWKRXGD-ZROIWOOFSA-N 0 0 439.299 4.403 50 10 IICARN Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3C)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000011907989 556374347 /nfs/dbraw/zinc/37/43/47/556374347.db2.gz HZKSZEJINJBVJV-UBFVSLLYSA-N 0 0 441.531 4.421 50 10 IICARN O=C1/C(=C/c2ccc(-c3ccccc3F)o2)SC(=S)N1CCCN1CCOCC1 ZINC000014680264 556432203 /nfs/dbraw/zinc/43/22/03/556432203.db2.gz MKQRKPVVNYLVOL-RGEXLXHISA-N 0 0 432.542 4.009 50 10 IICARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000013603095 556533000 /nfs/dbraw/zinc/53/30/00/556533000.db2.gz YJMFVSSKTWAROM-YBEGLDIGSA-N 0 0 429.274 4.229 50 10 IICARN CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)Cc1ccc(N2CCOCC2)cc1 ZINC000032900931 556535018 /nfs/dbraw/zinc/53/50/18/556535018.db2.gz IMKZXOPYBWKPFB-UHFFFAOYSA-N 0 0 432.446 4.224 50 10 IICARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000015769680 556549840 /nfs/dbraw/zinc/54/98/40/556549840.db2.gz HTOASFOEDCGLHJ-OVCLIPMQSA-N 0 0 438.290 4.331 50 10 IICARN COc1ccccc1OCCCOc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000015857056 556557960 /nfs/dbraw/zinc/55/79/60/556557960.db2.gz JXQZLVLDUDNPDJ-CPNJWEJPSA-N 0 0 431.535 4.041 50 10 IICARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C\c3ccc(O)c(O)c3)C2=O)cc1 ZINC000034771538 556582295 /nfs/dbraw/zinc/58/22/95/556582295.db2.gz FBTLHEBDSRNSID-DEDYPNTBSA-N 0 0 429.428 4.002 50 10 IICARN COc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc(Cl)c1OC(C)C ZINC000016134798 556585138 /nfs/dbraw/zinc/58/51/38/556585138.db2.gz QTKAMWCOJRADJA-UHFFFAOYSA-N 0 0 432.948 4.245 50 10 IICARN CSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000016700025 556629492 /nfs/dbraw/zinc/62/94/92/556629492.db2.gz GGLZVCARTOPPLC-PTNGSMBKSA-N 0 0 429.548 4.283 50 10 IICARN CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2C=C2SC(=S)NC2=O)cc1 ZINC000016735048 556633063 /nfs/dbraw/zinc/63/30/63/556633063.db2.gz NIUXJSXXBNENCI-VBKFSLOCSA-N 0 0 437.546 4.273 50 10 IICARN O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000058246130 556775254 /nfs/dbraw/zinc/77/52/54/556775254.db2.gz YJLKMHQXGMSVDY-YADHBBJMSA-N 0 0 426.513 4.163 50 10 IICARN CCOC(=O)C1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192769 556996590 /nfs/dbraw/zinc/99/65/90/556996590.db2.gz MDUCLGVZHOAMGA-NRFANRHFSA-N 0 0 425.916 4.353 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1C ZINC000020356350 557010524 /nfs/dbraw/zinc/01/05/24/557010524.db2.gz FUQMGVSSAVHVNB-DMNVVODESA-N 0 0 446.580 4.383 50 10 IICARN COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)sc3C)CC2)cc1 ZINC000033289997 557071865 /nfs/dbraw/zinc/07/18/65/557071865.db2.gz HRNMOLCJIINIOH-UHFFFAOYSA-N 0 0 449.623 4.008 50 10 IICARN CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000033323570 557108359 /nfs/dbraw/zinc/10/83/59/557108359.db2.gz FMVYPNQMOQMKMI-YBFXNURJSA-N 0 0 440.546 4.208 50 10 IICARN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\NC(=O)N(c4ccccc4)C3=O)c2C)c1 ZINC000033332214 557117215 /nfs/dbraw/zinc/11/72/15/557117215.db2.gz PEYUYMUUTNCNAG-JCMHNJIXSA-N 0 0 429.476 4.368 50 10 IICARN Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1cccc2nsnc21 ZINC000100842721 557191173 /nfs/dbraw/zinc/19/11/73/557191173.db2.gz LYUVNJYEEIVOCT-LCYFTJDESA-N 0 0 428.315 4.481 50 10 IICARN Cc1ccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000000813027 557254119 /nfs/dbraw/zinc/25/41/19/557254119.db2.gz NITBRSIPCGWGSJ-JJIBRWJFSA-N 0 0 437.499 4.490 50 10 IICARN CC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3F)SC2=S)cc1 ZINC000027530587 557264046 /nfs/dbraw/zinc/26/40/46/557264046.db2.gz GQPNCJBZMSJBPG-LDADJPATSA-N 0 0 428.510 4.258 50 10 IICARN O=C(NN1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1ccc(Cl)cc1Cl ZINC000027533893 557264518 /nfs/dbraw/zinc/26/45/18/557264518.db2.gz VQORZZSDACWMBW-RIYZIHGNSA-N 0 0 449.344 4.416 50 10 IICARN CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccc(N(C)C)cc1 ZINC000032977706 557319975 /nfs/dbraw/zinc/31/99/75/557319975.db2.gz IPHKMGAJXGMECZ-XMMPIXPASA-N 0 0 440.551 4.282 50 10 IICARN COc1ccc(N2CCN(c3cc(C(=O)N4CCC(C)CC4)c4ccccc4n3)CC2)cc1 ZINC000023336477 557348851 /nfs/dbraw/zinc/34/88/51/557348851.db2.gz KRXLZMILBDWGPI-UHFFFAOYSA-N 0 0 444.579 4.442 50 10 IICARN Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C1=O ZINC000229977627 557834494 /nfs/dbraw/zinc/83/44/94/557834494.db2.gz OBCHLMTVSZBEEC-BHDDXSALSA-N 0 0 434.879 4.405 50 10 IICARN Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002639885 562928999 /nfs/dbraw/zinc/92/89/99/562928999.db2.gz LWZODAXDRAWPHT-UHFFFAOYSA-N 0 0 437.477 4.483 50 10 IICARN O=C(COC(=O)CC1CCCC1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000008829673 562964742 /nfs/dbraw/zinc/96/47/42/562964742.db2.gz VPJKPQFPNJWADZ-UHFFFAOYSA-N 0 0 425.868 4.177 50 10 aggregator IICARN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(Br)c1 ZINC000001009695 568651442 /nfs/dbraw/zinc/65/14/42/568651442.db2.gz USIIKMKRMPCCRR-OQLLNIDSSA-N 0 0 433.352 4.289 50 10 IICARN CC(C)(C)NC(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001217483 568740569 /nfs/dbraw/zinc/74/05/69/568740569.db2.gz ISGZKPFNNRJZIY-KAMYIIQDSA-N 0 0 441.416 4.345 50 10 IICARN CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n3n2)cc1 ZINC000003649160 568752874 /nfs/dbraw/zinc/75/28/74/568752874.db2.gz NKWWLVJFXDPHFC-XLNRJJMWSA-N 0 0 448.592 4.391 50 10 IICARN O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21 ZINC000006089029 568823297 /nfs/dbraw/zinc/82/32/97/568823297.db2.gz JOJLMWOYOCSIND-UHFFFAOYSA-N 0 0 431.391 4.282 50 10 IICARN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000100726738 568838982 /nfs/dbraw/zinc/83/89/82/568838982.db2.gz PHMDQFHXSRWGJF-DNVJHFABSA-N 0 0 447.922 4.457 50 10 IICARN COc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3ccccc3O)N2)cc1OC ZINC000053363256 568866565 /nfs/dbraw/zinc/86/65/65/568866565.db2.gz CLEAOMNBWGEQGZ-CLOONOSVSA-N 0 0 432.476 4.361 50 10 IICARN N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000007004157 569117356 /nfs/dbraw/zinc/11/73/56/569117356.db2.gz FWMQRZSYGKTTBD-NGLDULLHSA-N 0 0 435.343 4.036 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccn4c(c3)nnc4-c3cccc(Cl)c3)CC2)cc1 ZINC000065296766 569131561 /nfs/dbraw/zinc/13/15/61/569131561.db2.gz IVGNXFMDWGTICR-UHFFFAOYSA-N 0 0 447.926 4.021 50 10 IICARN COc1ccc(Oc2cc(NCc3ccc(N4CCC(CO)CC4)cc3)nc(C)n2)cc1 ZINC000170595684 569141812 /nfs/dbraw/zinc/14/18/12/569141812.db2.gz DTLCILPYZAJPKG-UHFFFAOYSA-N 0 0 434.540 4.407 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)c2cccs2)C(C)C)c(OS(=O)(=O)CC)c1 ZINC000037402149 569195168 /nfs/dbraw/zinc/19/51/68/569195168.db2.gz GSSNVMIRNYMLML-UHFFFAOYSA-N 0 0 438.615 4.374 50 10 IICARN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000002253064 569215000 /nfs/dbraw/zinc/21/50/00/569215000.db2.gz YOXVMOHBPFFLIB-ATVHPVEESA-N 0 0 442.610 4.296 50 10 IICARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)COc1ccc(C)cc1 ZINC000019855492 569330639 /nfs/dbraw/zinc/33/06/39/569330639.db2.gz KKCSYSYAAQDSPL-UHFFFAOYSA-N 0 0 442.519 4.391 50 10 IICARN COC(=O)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071301 569333663 /nfs/dbraw/zinc/33/36/63/569333663.db2.gz JVZMRXCGKOAJSZ-ZJSXRUAMSA-N 0 0 430.460 4.430 50 10 IICARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C(=N)N12 ZINC000020114584 569334894 /nfs/dbraw/zinc/33/48/94/569334894.db2.gz UBPIHLYMOHDHAD-ATKCCKKESA-N 0 0 426.498 4.344 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccccc1C ZINC000020235960 569357375 /nfs/dbraw/zinc/35/73/75/569357375.db2.gz HOGVJIHUYLOYBN-DEOMXOCUSA-N 0 0 447.491 4.302 50 10 IICARN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000230031934 569418157 /nfs/dbraw/zinc/41/81/57/569418157.db2.gz PWGSGXKGZUSYKQ-RBZQAINGSA-N 0 0 444.487 4.232 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000008624027 569469488 /nfs/dbraw/zinc/46/94/88/569469488.db2.gz ALQIPXPTAVNCNG-HHHXNRCGSA-N 0 0 441.531 4.369 50 10 IICARN Cc1cc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000008710460 569470954 /nfs/dbraw/zinc/47/09/54/569470954.db2.gz YXTRUXOKTNLPBB-UHFFFAOYSA-N 0 0 447.520 4.020 50 10 IICARN O=C(NN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=S)c1ccccc1O ZINC000008765873 569474824 /nfs/dbraw/zinc/47/48/24/569474824.db2.gz NTHDMIOVZHDKBY-NTEUORMPSA-N 0 0 435.324 4.337 50 10 IICARN Cn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000008778087 569475429 /nfs/dbraw/zinc/47/54/29/569475429.db2.gz DEVJUERSTDIULO-UHFFFAOYSA-N 0 0 434.565 4.490 50 10 IICARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000008871660 569480882 /nfs/dbraw/zinc/48/08/82/569480882.db2.gz WGJPMUMDXMSQQA-AQTBWJFISA-N 0 0 441.534 4.387 50 10 IICARN COc1ccc(N2CCN(C(=O)CNc3ccccc3N(C)c3ccccc3)CC2)cc1 ZINC000040122935 569489681 /nfs/dbraw/zinc/48/96/81/569489681.db2.gz WZSJJLLECRNAIA-UHFFFAOYSA-N 0 0 430.552 4.224 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000009087354 569500822 /nfs/dbraw/zinc/50/08/22/569500822.db2.gz XPPAJYDJRLFZIW-DHDCSXOGSA-N 0 0 433.898 4.088 50 10 IICARN COc1ccc(CC2=NN3C(=NC(=O)/C(=C\c4c[nH]c5ccccc45)C3=N)S2)cc1OC ZINC000009165476 569508816 /nfs/dbraw/zinc/50/88/16/569508816.db2.gz XITAQKVOGXOSPD-FQGCVJAESA-N 0 0 445.504 4.047 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000009185272 569510077 /nfs/dbraw/zinc/51/00/77/569510077.db2.gz LENYWSHTSHUKRW-JXOFPYFMSA-N 0 0 440.532 4.216 50 10 IICARN COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc(N(C)C)cc3)cc2)cc1 ZINC000009220747 569512553 /nfs/dbraw/zinc/51/25/53/569512553.db2.gz YVXSXIAEWAVCAX-UHFFFAOYSA-N 0 0 446.551 4.084 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000009307063 569521376 /nfs/dbraw/zinc/52/13/76/569521376.db2.gz IWJBCAJRZWRQPY-JNMYDYDMSA-N 0 0 444.495 4.296 50 10 IICARN COc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)cc(Cl)c1OC ZINC000009671353 569558510 /nfs/dbraw/zinc/55/85/10/569558510.db2.gz JXTXNOWPEBNFQI-IBGZPJMESA-N 0 0 432.948 4.245 50 10 IICARN CC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cc(C)ccc3O)=NN12 ZINC000010214078 569579110 /nfs/dbraw/zinc/57/91/10/569579110.db2.gz QTTVGZGCBPYYOX-HXUWFJFHSA-N 0 0 425.916 4.236 50 10 IICARN CCOc1ccc(Nc2nc(Cl)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000008444745 132282087 /nfs/dbraw/zinc/28/20/87/132282087.db2.gz UOAKYFGDTSZLLF-UHFFFAOYSA-N 0 0 440.935 4.003 50 10 aggregator IICARN CN(CC(=O)Nc1ccccc1Cc1ccccc1)Cc1ccc(N2CCOCC2)cc1 ZINC000008706765 132291166 /nfs/dbraw/zinc/29/11/66/132291166.db2.gz DWFNXGMWQTWBIU-UHFFFAOYSA-N 0 0 429.564 4.185 50 10 IICARN COc1ccc(N2CCN(C(=O)CSc3nc(-c4ccc(F)cc4)cs3)CC2)cc1 ZINC000008824766 132295238 /nfs/dbraw/zinc/29/52/38/132295238.db2.gz BGNIUMBVQZKQCC-UHFFFAOYSA-N 0 0 443.569 4.399 50 10 IICARN COc1ccc(N2CCN(C(=O)Cc3c(C)c4cc5c(C)coc5cc4oc3=O)CC2)cc1 ZINC000013727582 132354195 /nfs/dbraw/zinc/35/41/95/132354195.db2.gz FDDDRJXAAMBSGT-UHFFFAOYSA-N 0 0 446.503 4.056 50 10 IICARN CC(=O)[C@@H]1[C@@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N21 ZINC000016001000 518209946 /nfs/dbraw/zinc/20/99/46/518209946.db2.gz OFCMPHRWWYSXAE-ISJGIBHGSA-N 0 0 434.495 4.412 50 10 IICARN CCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(C2CCCCC2)C1=O ZINC000033436255 520187976 /nfs/dbraw/zinc/18/79/76/520187976.db2.gz YUPUBLDAPQVCIV-GHRIWEEISA-N 0 0 442.610 4.359 50 10 IICARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3ncnn32)cc1 ZINC000035507559 520923739 /nfs/dbraw/zinc/92/37/39/520923739.db2.gz YIIAAECUVYNKQA-QFIPXVFZSA-N 0 0 432.528 4.061 50 10 IICARN CCN1c2ccc([N+](=O)[O-])cc2/C(=C2/C(=O)N(c3ccc4ccccc4c3)N=C2C)C1=O ZINC000035190379 521730768 /nfs/dbraw/zinc/73/07/68/521730768.db2.gz JLRDDCMLZGUCMY-DQRAZIAOSA-N 0 0 426.432 4.291 50 10 IICARN COC(=O)c1c2c(sc1NC(=O)c1ccc(C(=O)C(=O)c3ccccc3)cc1)CCC2 ZINC000012569664 521787326 /nfs/dbraw/zinc/78/73/26/521787326.db2.gz QOIZVRAZUWMHHL-UHFFFAOYSA-N 0 0 433.485 4.341 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665637 522241567 /nfs/dbraw/zinc/24/15/67/522241567.db2.gz CMXFRVFVSAXGJW-RUZDIDTESA-N 0 0 438.591 4.061 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C/c1cccc(Br)c1 ZINC000033332146 522870859 /nfs/dbraw/zinc/87/08/59/522870859.db2.gz OTDOCSPQISGAHM-WOJGMQOQSA-N 0 0 428.282 4.335 50 10 IICARN COc1ccc(/C=C2\C(=O)N(c3ccc(I)cc3)N=C2C)cc1OC ZINC000016694347 523416525 /nfs/dbraw/zinc/41/65/25/523416525.db2.gz WZZHSOYVPKRTPQ-YBEGLDIGSA-N 0 0 448.260 4.115 50 10 IICARN Cc1ccccc1C(=O)N1CCC(C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)CC1 ZINC000021963520 525044284 /nfs/dbraw/zinc/04/42/84/525044284.db2.gz RXXAYZGALUDEAR-UHFFFAOYSA-N 0 0 433.596 4.496 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)C[C@@H](c3ccccc3C)CC4=O)CC2)cc1 ZINC000010156876 536702589 /nfs/dbraw/zinc/70/25/89/536702589.db2.gz YXQSKOOBAXFXEH-LJQANCHMSA-N 0 0 428.536 4.033 50 10 IICARN CCOC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(C)cc1 ZINC000000624386 555511697 /nfs/dbraw/zinc/51/16/97/555511697.db2.gz RAQPCOTUDZPFNQ-QFIPXVFZSA-N 0 0 438.483 4.336 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(Cl)cc1 ZINC000001189891 555675576 /nfs/dbraw/zinc/67/55/76/555675576.db2.gz WITWWJZQBZACJC-YVLHZVERSA-N 0 0 446.937 4.299 50 10 IICARN Cc1c(N2C(=O)/C(=C/c3ccccc3F)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001214705 555683643 /nfs/dbraw/zinc/68/36/43/555683643.db2.gz CKIFOCHSZSDWLM-ATVHPVEESA-N 0 0 425.510 4.029 50 10 IICARN COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(C(=O)OC)=C1C ZINC000002185487 555755230 /nfs/dbraw/zinc/75/52/30/555755230.db2.gz VCCZUVOUSMLDJI-STZFKDTASA-N 0 0 442.943 4.457 50 10 IICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(Oc3ccccc3)nc12 ZINC000002520581 555785618 /nfs/dbraw/zinc/78/56/18/555785618.db2.gz SPZLIGOHWNFGIP-ATVHPVEESA-N 0 0 437.546 4.405 50 10 IICARN CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCC(N)=O)cc1 ZINC000014184177 556384098 /nfs/dbraw/zinc/38/40/98/556384098.db2.gz FEOFNJCLCCSXNX-UHFFFAOYSA-N 0 0 440.543 4.243 50 10 IICARN COc1ccc(N2CCN(C(=O)NC[C@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 ZINC000032863357 556448630 /nfs/dbraw/zinc/44/86/30/556448630.db2.gz WSNQOYBTXVGBHF-INIZCTEOSA-N 0 0 443.498 4.075 50 10 IICARN CN1c2ccccc2C(=O)N(Cc2ccco2)[C@@H]1c1cc(O)cc(Br)c1O ZINC000070020135 556453138 /nfs/dbraw/zinc/45/31/38/556453138.db2.gz PLUAULKHCSKRLY-LJQANCHMSA-N 0 0 429.270 4.244 50 10 IICARN COc1cc2ncn(CC(=O)c3cc(C)n(-c4cc(C)cc(C)c4)c3C)c(=O)c2cc1OC ZINC000013117209 556469585 /nfs/dbraw/zinc/46/95/85/556469585.db2.gz VKWCEWUKOSGLLT-UHFFFAOYSA-N 0 0 445.519 4.321 50 10 IICARN O=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1CNc1ccccc1Br ZINC000013550606 556514907 /nfs/dbraw/zinc/51/49/07/556514907.db2.gz SFIIMFQJSRSGGI-LZYBPNLTSA-N 0 0 449.351 4.449 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 ZINC000013655776 556546306 /nfs/dbraw/zinc/54/63/06/556546306.db2.gz OERXBCCROVVZJG-AQTBWJFISA-N 0 0 428.535 4.021 50 10 IICARN Cc1ccsc1/C=C1/SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000033306057 556560286 /nfs/dbraw/zinc/56/02/86/556560286.db2.gz UEATZPFCOWJWHA-LFIBNONCSA-N 0 0 427.576 4.260 50 10 IICARN CCOC(=O)COc1c(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cccc1OC ZINC000016267706 556595889 /nfs/dbraw/zinc/59/58/89/556595889.db2.gz BGDPWUWDWGZHQW-YVLHZVERSA-N 0 0 447.509 4.182 50 10 IICARN CCN(CC)c1ccc(/C=c2\sc3nc(-c4cccc5ccccc54)nn3c2=O)cc1 ZINC000016736055 556633319 /nfs/dbraw/zinc/63/33/19/556633319.db2.gz LKTVLPWSWKEIJK-JWGURIENSA-N 0 0 426.545 4.365 50 10 IICARN CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)s1 ZINC000017123672 556668611 /nfs/dbraw/zinc/66/86/11/556668611.db2.gz FYYIPOLPVYCRQM-QINSGFPZSA-N 0 0 446.623 4.419 50 10 IICARN O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc(Br)cc1 ZINC000019841896 556929807 /nfs/dbraw/zinc/92/98/07/556929807.db2.gz XJDJAWDHHBPHEM-RGEXLXHISA-N 0 0 442.382 4.237 50 10 IICARN N=C1/C(=C/c2cc(Br)ccc2O)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000019996071 556957136 /nfs/dbraw/zinc/95/71/36/556957136.db2.gz YGAUHFXFADPETH-PBGDOYKQSA-N 0 0 426.295 4.459 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)C2=N)S1 ZINC000033333351 557118329 /nfs/dbraw/zinc/11/83/29/557118329.db2.gz FBRDJHBJVKDINL-HCNNPVLLSA-N 0 0 438.484 4.442 50 10 IICARN COCCN1C(=O)C(=Cc2csc(N(C(C)=O)c3cccc(C)c3C)n2)SC1=S ZINC000024778486 557138606 /nfs/dbraw/zinc/13/86/06/557138606.db2.gz AMAXDZWZCSHIBJ-LICLKQGHSA-N 0 0 447.607 4.292 50 10 IICARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\SC(N(C)c2ccc(Cl)cc2)=NC1=O ZINC000101017285 557281379 /nfs/dbraw/zinc/28/13/79/557281379.db2.gz MXYXHEJXOIDGNF-ICFOKQHNSA-N 0 0 442.884 4.010 50 10 IICARN COc1ccc(CC(=O)n2nc(-c3ccco3)nc2NCc2ccc(N(C)C)cc2)cc1 ZINC000014610813 557345451 /nfs/dbraw/zinc/34/54/51/557345451.db2.gz HKHOCVRYALCTDP-UHFFFAOYSA-N 0 0 431.496 4.108 50 10 IICARN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102721934 557368937 /nfs/dbraw/zinc/36/89/37/557368937.db2.gz KRWAHTYTUHKDKY-DSNGMDLFSA-N 0 0 441.531 4.366 50 10 IICARN Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C1=O ZINC000102722815 557369212 /nfs/dbraw/zinc/36/92/12/557369212.db2.gz OBCHLMTVSZBEEC-BHIFYINESA-N 0 0 434.879 4.405 50 10 IICARN Cc1cc(C(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)c2ccc(F)cc2n1 ZINC000108281988 557542477 /nfs/dbraw/zinc/54/24/77/557542477.db2.gz WEYQJUVBQQZWRU-HZPDHXFCSA-N 0 0 425.479 4.365 50 10 IICARN Cc1ccc(C2=NN[C@]3(S2)c2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C3=O)cc1 ZINC000022118504 557848668 /nfs/dbraw/zinc/84/86/68/557848668.db2.gz BCEZMMOINBXGPC-QHCPKHFHSA-N 0 0 430.489 4.301 50 10 IICARN COc1cc(/C=C2\C(=O)N(c3ccc(NC(C)=O)cc3)N=C2c2ccccc2)ccc1O ZINC000012379622 562981911 /nfs/dbraw/zinc/98/19/11/562981911.db2.gz WIJRTCUVGNJOPY-STZFKDTASA-N 0 0 427.460 4.194 50 10 IICARN COC(=O)c1ccccc1NC(=O)CC1(c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O ZINC000001004654 568650926 /nfs/dbraw/zinc/65/09/26/568650926.db2.gz IPAGFWQHRACOIQ-UHFFFAOYSA-N 0 0 447.874 4.472 50 10 IICARN Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(I)cc1 ZINC000001092398 568658487 /nfs/dbraw/zinc/65/84/87/568658487.db2.gz OYDIRZQYCWCLSD-DHDCSXOGSA-N 0 0 438.290 4.365 50 10 IICARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000006134698 568845096 /nfs/dbraw/zinc/84/50/96/568845096.db2.gz YJMFVSSKTWAROM-MHWRWJLKSA-N 0 0 429.274 4.229 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(CC(=O)OCc3ccc(Cl)cc3)C2=O)cc1 ZINC000033735466 568896019 /nfs/dbraw/zinc/89/60/19/568896019.db2.gz KALSZGNTULLPJR-LICLKQGHSA-N 0 0 433.938 4.293 50 10 IICARN CCN(CC)c1ccc(CN(CC(C)C)C(=O)CC(C)C)c(OS(=O)(=O)CC)c1 ZINC000006710493 568958913 /nfs/dbraw/zinc/95/89/13/568958913.db2.gz OAUXDJVHBSDWPE-UHFFFAOYSA-N 0 0 426.623 4.292 50 10 IICARN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000006974983 569114751 /nfs/dbraw/zinc/11/47/51/569114751.db2.gz PWJRNYQGCCMJTH-ZIRJYKHSSA-N 0 0 435.343 4.036 50 10 IICARN COc1ccc(N2CCN(c3nc(C(=O)N[C@H](C)c4ccc(F)cc4)cs3)CC2)cc1 ZINC000065211561 569116591 /nfs/dbraw/zinc/11/65/91/569116591.db2.gz JXQHPEPDMQTTBS-MRXNPFEDSA-N 0 0 440.544 4.108 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)S1 ZINC000009057113 569174860 /nfs/dbraw/zinc/17/48/60/569174860.db2.gz YQZTUCIHFJDMJJ-MFOYZWKCSA-N 0 0 449.301 4.274 50 10 IICARN CCCCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000002201931 569192576 /nfs/dbraw/zinc/19/25/76/569192576.db2.gz YXLUVIZZDTXNOO-VKAVYKQESA-N 0 0 437.546 4.488 50 10 IICARN Cc1ccc2c(c1)N(C)/C(=C/c1sc3ccccc3[n+]1CCCS(=O)(=O)[O-])S2 ZINC000003639738 569211953 /nfs/dbraw/zinc/21/19/53/569211953.db2.gz OMBMQPCQMUOVAC-UHFFFAOYSA-O 0 0 433.600 4.316 50 10 IICARN CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1C ZINC000013141914 569311820 /nfs/dbraw/zinc/31/18/20/569311820.db2.gz ZLZVAFVXPTUDRZ-UHFFFAOYSA-N 0 0 440.471 4.395 50 10 IICARN COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071299 569333643 /nfs/dbraw/zinc/33/36/43/569333643.db2.gz JVZMRXCGKOAJSZ-QPPBQGQZSA-N 0 0 430.460 4.430 50 10 IICARN CCOc1ccc(-n2cccc2/C=C2/C(=N)N3C(SCC)=NSC3=NC2=O)cc1 ZINC000020211059 569356243 /nfs/dbraw/zinc/35/62/43/569356243.db2.gz OVFVMLMZODNOBW-PSPCYXPKSA-N 0 0 425.539 4.206 50 10 IICARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000002657726 569415580 /nfs/dbraw/zinc/41/55/80/569415580.db2.gz AZKPZOAHTOAKCK-SANMLTNESA-N 0 0 429.520 4.443 50 10 IICARN COc1ccc(N2CCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)cc1 ZINC000057315256 569431018 /nfs/dbraw/zinc/43/10/18/569431018.db2.gz RPUZVZDPWAEOEF-UHFFFAOYSA-N 0 0 429.977 4.060 50 10 IICARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(N(CC)CC)cc3)C2=O)nc1C ZINC000008815824 569476791 /nfs/dbraw/zinc/47/67/91/569476791.db2.gz LLFSRCYSEBKZIZ-QGOAFFKASA-N 0 0 426.542 4.281 50 10 IICARN CC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3F)SC2=S)cc1 ZINC000008819240 569477077 /nfs/dbraw/zinc/47/70/77/569477077.db2.gz GQPNCJBZMSJBPG-PDGQHHTCSA-N 0 0 428.510 4.258 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3)C2=O)cc1OC ZINC000008819436 569477089 /nfs/dbraw/zinc/47/70/89/569477089.db2.gz QBNSGDJZETWEAT-RGEXLXHISA-N 0 0 442.562 4.324 50 10 IICARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(OC)c2O)N3)C1 ZINC000008921389 569486778 /nfs/dbraw/zinc/48/67/78/569486778.db2.gz QEEPNMMTEFPSTA-INIZCTEOSA-N 0 0 437.905 4.059 50 10 IICARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000245311321 569502622 /nfs/dbraw/zinc/50/26/22/569502622.db2.gz NKXRAMBQNGIYDP-MVERNJQCSA-N 0 0 444.487 4.232 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)/C=C/c3c(Cl)nc4sccn34)cc2F)C[C@H](C)O1 ZINC000069421192 569506195 /nfs/dbraw/zinc/50/61/95/569506195.db2.gz KAVYDEKLLYAIHM-DLPZHFSESA-N 0 0 448.951 4.132 50 10 IICARN CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N(C)C)cc3)C2=O)c1 ZINC000009234258 569513930 /nfs/dbraw/zinc/51/39/30/569513930.db2.gz IOUQYPYBMGKZJJ-WOJGMQOQSA-N 0 0 427.551 4.150 50 10 IICARN COc1cc(C=C2SC(=O)NC2=S)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000009244432 569515061 /nfs/dbraw/zinc/51/50/61/569515061.db2.gz YYXMHQLFSVCZPP-SXGWCWSVSA-N 0 0 434.926 4.491 50 10 IICARN O=C(CSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1)NC[C@@H]1CCCO1 ZINC000009254674 569516400 /nfs/dbraw/zinc/51/64/00/569516400.db2.gz GBVRWAJVOOMQSV-FQEVSTJZSA-N 0 0 425.529 4.125 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000009348568 569524492 /nfs/dbraw/zinc/52/44/92/569524492.db2.gz RNNQBAXOQQOVNT-PDGQHHTCSA-N 0 0 441.603 4.180 50 10 IICARN Cc1cc(CC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C)n1-c1ccc(C)cc1 ZINC000009353553 569524962 /nfs/dbraw/zinc/52/49/62/569524962.db2.gz LHOKAUHKSUKVGV-UHFFFAOYSA-N 0 0 436.464 4.463 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009491756 569540435 /nfs/dbraw/zinc/54/04/35/569540435.db2.gz KBKLUOBNLYXYBA-SANMLTNESA-N 0 0 447.510 4.359 50 10 IICARN COc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)cc(Cl)c1OC ZINC000009671354 569558500 /nfs/dbraw/zinc/55/85/00/569558500.db2.gz JXTXNOWPEBNFQI-LJQANCHMSA-N 0 0 432.948 4.245 50 10 IICARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C ZINC000009672266 569558717 /nfs/dbraw/zinc/55/87/17/569558717.db2.gz UBMWZFRAXNKWFV-UHFFFAOYSA-N 0 0 439.537 4.464 50 10 IICARN CC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cc(C)ccc3O)=NN12 ZINC000010214071 569579105 /nfs/dbraw/zinc/57/91/05/569579105.db2.gz QTTVGZGCBPYYOX-FQEVSTJZSA-N 0 0 425.916 4.236 50 10 IICARN O=C(OCCC1(c2ccccc2)C(=O)c2ccccc2C1=O)c1cc2ccccc2oc1=O ZINC000001082673 291386147 /nfs/dbraw/zinc/38/61/47/291386147.db2.gz LMJWHWIZDKIUKZ-UHFFFAOYSA-N 0 0 438.435 4.357 50 10 IICARN C[C@@H]1CN(c2ccc(CNC(=O)/C=C\c3c(Cl)nc4sccn34)cc2F)C[C@H](C)O1 ZINC000096256150 132225515 /nfs/dbraw/zinc/22/55/15/132225515.db2.gz KAVYDEKLLYAIHM-YOQOKRQFSA-N 0 0 448.951 4.132 50 10 IICARN Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000009572270 132235959 /nfs/dbraw/zinc/23/59/59/132235959.db2.gz XDSZBTHXVORCJC-UHFFFAOYSA-N 0 0 426.973 4.181 50 10 IICARN CCN(CC)c1ccc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000008395987 132281476 /nfs/dbraw/zinc/28/14/76/132281476.db2.gz QVTDDTQJDFABOJ-GHRIWEEISA-N 0 0 431.945 4.343 50 10 IICARN CC(C)Nc1cc(N2CCN(c3ccccc3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000008973474 132299160 /nfs/dbraw/zinc/29/91/60/132299160.db2.gz YHPKOHMKOIYVQJ-UHFFFAOYSA-N 0 0 440.547 4.191 50 10 IICARN O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C\c1ccccc1Cl ZINC000009312902 132313437 /nfs/dbraw/zinc/31/34/37/132313437.db2.gz DVVXKVIIEMGOKE-AQTBWJFISA-N 0 0 428.901 4.041 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)cc1 ZINC000009713663 132327136 /nfs/dbraw/zinc/32/71/36/132327136.db2.gz ODSOINFTMORQFH-RUZDIDTESA-N 0 0 442.515 4.112 50 10 IICARN COc1ccc(N2CCN(C(=O)c3cc4c(s3)c3cc(C)ccc3[nH]c4=O)CC2)cc1 ZINC000009857704 132330212 /nfs/dbraw/zinc/33/02/12/132330212.db2.gz WFIIKUSLEFQUEB-UHFFFAOYSA-N 0 0 433.533 4.022 50 10 IICARN COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OCc1ccccc1 ZINC000020154751 521942685 /nfs/dbraw/zinc/94/26/85/521942685.db2.gz HQSVPSPUNBYADA-HUHIGAQKSA-N 0 0 438.534 4.214 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCSc1ccccc1 ZINC000020236409 521944824 /nfs/dbraw/zinc/94/48/24/521944824.db2.gz YMBOVJKRXBNNNJ-KQFRZDRCSA-N 0 0 435.505 4.317 50 10 IICARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)o1 ZINC000012382043 522973938 /nfs/dbraw/zinc/97/39/38/522973938.db2.gz ANPFGPQMFDZZEU-PBGDOYKQSA-N 0 0 439.453 4.139 50 10 IICARN COc1ccc(N2CCN(C(=O)c3csc4nc(-c5ccc(C)cc5)cn34)CC2)cc1 ZINC000011902443 524421978 /nfs/dbraw/zinc/42/19/78/524421978.db2.gz BFCAHULXRWFOET-UHFFFAOYSA-N 0 0 432.549 4.342 50 10 IICARN Cc1ccccc1COc1ccc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1 ZINC000020356297 525173374 /nfs/dbraw/zinc/17/33/74/525173374.db2.gz HGKWEXHGXYANAV-BJRGRWSZSA-N 0 0 445.548 4.246 50 10 IICARN COc1cccc(-n2cccc2/C=C2\C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c1 ZINC000032964447 525753025 /nfs/dbraw/zinc/75/30/25/525753025.db2.gz KTDIWAXJAZOPCR-NCNWTYLVSA-N 0 0 441.516 4.348 50 10 IICARN COC(=O)COc1ccccc1/C=C1\SC(=S)N(CCCc2ccccc2)C1=O ZINC000001152662 555657270 /nfs/dbraw/zinc/65/72/70/555657270.db2.gz AUAPPFQORUTSBW-RGEXLXHISA-N 0 0 427.547 4.072 50 10 IICARN Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000001189119 555675243 /nfs/dbraw/zinc/67/52/43/555675243.db2.gz XICGRPCMEFKSKV-UNOMPAQXSA-N 0 0 440.546 4.344 50 10 IICARN Cc1ccc(S(=O)(=O)Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(C)c1 ZINC000002503430 555784851 /nfs/dbraw/zinc/78/48/51/555784851.db2.gz JOPACXQHSVOTTM-UHFFFAOYSA-N 0 0 444.512 4.168 50 10 IICARN Cc1ccc(C(=O)N/C(=C/c2ccc(N(C)C)cc2)C(=O)NCCc2ccccc2)cc1 ZINC000002816298 555828812 /nfs/dbraw/zinc/82/88/12/555828812.db2.gz KEEGVIJSKSPEFY-NCELDCMTSA-N 0 0 427.548 4.191 50 10 IICARN CC(=O)[C@@H](N=Nc1cc(C(F)(F)F)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000008385598 556161479 /nfs/dbraw/zinc/16/14/79/556161479.db2.gz DZEAVLGCIUOLBY-CBEZKNFISA-N 0 0 439.781 4.208 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C2=N)S1 ZINC000008741447 556206985 /nfs/dbraw/zinc/20/69/85/556206985.db2.gz DMORCOAEZZMHMO-DMIFXGQFSA-N 0 0 443.488 4.057 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCCC3)C2=O)cc1OC ZINC000008819478 556219265 /nfs/dbraw/zinc/21/92/65/556219265.db2.gz GIJMYVTYEJIAMN-RGEXLXHISA-N 0 0 448.610 4.134 50 10 IICARN Cc1nc2sc(/N=N/c3ccc(Br)cc3)nn2c(=O)c1Br ZINC000013940472 556337831 /nfs/dbraw/zinc/33/78/31/556337831.db2.gz IMLCFYDEDJDFDA-WUKNDPDISA-N 0 0 429.097 4.400 50 10 IICARN O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000014021345 556356692 /nfs/dbraw/zinc/35/66/92/556356692.db2.gz HEQXKLLNDTUADG-UHFFFAOYSA-N 0 0 443.499 4.160 50 10 IICARN COc1ccc(N2CCN(C(=O)NC[C@@H](C)c3nc4ccccc4n3C(F)F)CC2)cc1 ZINC000032863355 556448548 /nfs/dbraw/zinc/44/85/48/556448548.db2.gz WSNQOYBTXVGBHF-MRXNPFEDSA-N 0 0 443.498 4.075 50 10 IICARN Cc1cc(C(=O)CSc2nncn2Cc2ccco2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000032869312 556457593 /nfs/dbraw/zinc/45/75/93/556457593.db2.gz FKKHBDHSRXWQGG-UHFFFAOYSA-N 0 0 436.493 4.031 50 10 IICARN CCc1nc2ccccc2n1CC(=O)OCC(=O)c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000013129488 556479190 /nfs/dbraw/zinc/47/91/90/556479190.db2.gz SURROIMFIMRKLB-UHFFFAOYSA-N 0 0 445.519 4.441 50 10 IICARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)cc(Br)c1OCC ZINC000015010764 556483145 /nfs/dbraw/zinc/48/31/45/556483145.db2.gz FZVMMQQKEQTVNN-UVTDQMKNSA-N 0 0 446.388 4.094 50 10 IICARN COc1ccc(N2CCN(C(=O)c3csc4nc(-c5ccc(F)cc5)cn34)CC2)cc1 ZINC000011902153 556669812 /nfs/dbraw/zinc/66/98/12/556669812.db2.gz NAXKNOKWZPIJOS-UHFFFAOYSA-N 0 0 436.512 4.173 50 10 IICARN CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000111425005 557045164 /nfs/dbraw/zinc/04/51/64/557045164.db2.gz MGJZXNJBGWVNJX-XSFVSMFZSA-N 0 0 426.314 4.092 50 10 IICARN COc1ccc(C)cc1Nc1nnc(SCC(=O)NCc2ccc(N(C)C)cc2)s1 ZINC000018277310 557254944 /nfs/dbraw/zinc/25/49/44/557254944.db2.gz IQUXZOZGSMXTKV-UHFFFAOYSA-N 0 0 443.598 4.073 50 10 IICARN CCOc1ccc(C=C2SC(=S)N(CC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc1 ZINC000027530533 557263775 /nfs/dbraw/zinc/26/37/75/557263775.db2.gz ZIWGHSWEXBXBEP-XDHOZWIPSA-N 0 0 440.546 4.128 50 10 IICARN CC(Nc1ccc(Cn2cncn2)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100422626 557402502 /nfs/dbraw/zinc/40/25/02/557402502.db2.gz AOMFBBIJIAHHLM-ZHZULCJRSA-N 0 0 429.509 4.045 50 10 IICARN CC(C)N1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)SC1=S ZINC000002648315 557521563 /nfs/dbraw/zinc/52/15/63/557521563.db2.gz RTJGAAKITVPVHN-WQRHYEAKSA-N 0 0 430.526 4.453 50 10 IICARN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c1 ZINC000229969847 557834447 /nfs/dbraw/zinc/83/44/47/557834447.db2.gz VVTKWUUSERNDRC-TZRRMPRUSA-N 0 0 427.504 4.112 50 10 IICARN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)C(C(=O)OC)=C1C ZINC000001104154 568660559 /nfs/dbraw/zinc/66/05/59/568660559.db2.gz DHDCBYNHJABLLN-WQRHYEAKSA-N 0 0 428.916 4.449 50 10 IICARN COc1cc(/C=C2/SC(=S)N(CNc3cccc(F)c3)C2=O)cc(OC)c1OC ZINC000015133780 568663884 /nfs/dbraw/zinc/66/38/84/568663884.db2.gz ITGJIAQANMFIDY-RQZCQDPDSA-N 0 0 434.514 4.122 50 10 IICARN O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)C(c1ccccc1)c1ccccc1 ZINC000006142204 568845442 /nfs/dbraw/zinc/84/54/42/568845442.db2.gz JPLFTWVNNAGOJC-CYVLTUHYSA-N 0 0 431.542 4.146 50 10 IICARN COc1ccc(N2C(=O)/C(=C3\C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 ZINC000001750218 568904601 /nfs/dbraw/zinc/90/46/01/568904601.db2.gz HFKLKBRDAIRWDK-CCEZHUSRSA-N 0 0 447.335 4.186 50 10 IICARN CCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2ccc(OC)cc2)CC1 ZINC000064690507 568944146 /nfs/dbraw/zinc/94/41/46/568944146.db2.gz MYASLXFKYDUEEW-UHFFFAOYSA-N 0 0 434.540 4.149 50 10 IICARN CC(=O)N1N=C(c2cccc(Br)c2)O[C@@H]1c1cc(Br)ccc1O ZINC000064819686 568966608 /nfs/dbraw/zinc/96/66/08/568966608.db2.gz FEXBYCKGYUQSSP-MRXNPFEDSA-N 0 0 440.091 4.156 50 10 IICARN COc1ccc(N2CCN(C(=O)c3c(C)oc4c3CN(Cc3ccccc3)CC4)CC2)cc1 ZINC000065289659 569130617 /nfs/dbraw/zinc/13/06/17/569130617.db2.gz IMTBXNPFMYOCHS-UHFFFAOYSA-N 0 0 445.563 4.117 50 10 IICARN CCCCOc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)[nH]n1 ZINC000071009430 569149197 /nfs/dbraw/zinc/14/91/97/569149197.db2.gz KGTJTRUWTPIVGL-UHFFFAOYSA-N 0 0 434.540 4.227 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914632 569166082 /nfs/dbraw/zinc/16/60/82/569166082.db2.gz KANDMHWDSVDKMA-SANMLTNESA-N 0 0 446.570 4.185 50 10 IICARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3ccccc3)C2=N)S1 ZINC000027533868 569267141 /nfs/dbraw/zinc/26/71/41/569267141.db2.gz KATIHWFLTCUOAE-CQNRAENFSA-N 0 0 434.521 4.420 50 10 IICARN COC(=O)c1ccccc1-c1ccc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)o1 ZINC000027549486 569271833 /nfs/dbraw/zinc/27/18/33/569271833.db2.gz DDHWCUMSZNCEME-GJXXPDGXSA-N 0 0 436.493 4.398 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/c3ccc4c(c3)C[C@H](C)O4)SC2=S)cc1OC ZINC000002325423 569274331 /nfs/dbraw/zinc/27/43/31/569274331.db2.gz ONHGQNYKHDSLIU-DTHVTWRFSA-N 0 0 441.574 4.471 50 10 IICARN CCN1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)NC1=S ZINC000002335436 569274792 /nfs/dbraw/zinc/27/47/92/569274792.db2.gz UXUOQJMUOQWQAA-SFQUDFHCSA-N 0 0 425.941 4.390 50 10 IICARN Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013062631 569308646 /nfs/dbraw/zinc/30/86/46/569308646.db2.gz LAFUERYCSUNHAK-UHFFFAOYSA-N 0 0 425.868 4.445 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCCOc1ccccc1C ZINC000020236499 569357372 /nfs/dbraw/zinc/35/73/72/569357372.db2.gz BGEFEPNUCZFUAP-DEOMXOCUSA-N 0 0 447.491 4.302 50 10 IICARN N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000020239013 569357578 /nfs/dbraw/zinc/35/75/78/569357578.db2.gz NCFAYPYDISOJDT-DLMCZINNSA-N 0 0 426.401 4.346 50 10 IICARN CCOc1ccc(-c2ccc(/C=C3\C(=N)N4N=C(CC)SC4=NC3=O)o2)c([N+](=O)[O-])c1 ZINC000020238678 569357584 /nfs/dbraw/zinc/35/75/84/569357584.db2.gz OLXYSUYSSFDMFU-AZYSWTJUSA-N 0 0 439.453 4.283 50 10 IICARN Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000002977989 569433615 /nfs/dbraw/zinc/43/36/15/569433615.db2.gz DIRRTCCXTIEXDX-UHFFFAOYSA-N 0 0 444.343 4.219 50 10 IICARN COc1ccc(N2CCN(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 ZINC000057548509 569439590 /nfs/dbraw/zinc/43/95/90/569439590.db2.gz DLBATNRWBDPVHY-UHFFFAOYSA-N 0 0 428.747 4.416 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003511521 569453062 /nfs/dbraw/zinc/45/30/62/569453062.db2.gz HIOJABGAUNKCBB-UHFFFAOYSA-N 0 0 436.420 4.079 50 10 IICARN O=C(Cn1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c2ccccc21)NC[C@H]1CCCO1 ZINC000003648604 569455635 /nfs/dbraw/zinc/45/56/35/569455635.db2.gz PYGUOUXPSNUWBQ-YEWRBRKMSA-N 0 0 435.911 4.083 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccn1 ZINC000008718023 569471239 /nfs/dbraw/zinc/47/12/39/569471239.db2.gz YYZTUAVSOITDLA-KAMYIIQDSA-N 0 0 448.367 4.074 50 10 IICARN COc1ccc(-c2cc(=O)oc3c2ccc([O-])c3C[NH2+]Cc2ccc(OC)c(OC)c2)cc1 ZINC000008769841 569475070 /nfs/dbraw/zinc/47/50/70/569475070.db2.gz SBEADWVAHJCXII-UHFFFAOYSA-N 0 0 447.487 4.481 50 10 biogenic IICARN O=C1NC(=S)S/C1=C\c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000008860890 569479934 /nfs/dbraw/zinc/47/99/34/569479934.db2.gz RDNLDEBUUPFGFH-WQRHYEAKSA-N 0 0 427.528 4.096 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)Nc4cccc(OC)c4)[C@H]3C2)cc1 ZINC000245279496 569502017 /nfs/dbraw/zinc/50/20/17/569502017.db2.gz GGUIXYXQANMOBO-AZGAKELHSA-N 0 0 443.547 4.210 50 10 IICARN CN(C)c1ccc(/C=C(\C(=O)N2CCC(Cc3ccccc3)CC2)n2ccccc2=O)cc1 ZINC000009113086 569502533 /nfs/dbraw/zinc/50/25/33/569502533.db2.gz LSHIJLFALJLGCM-YYADALCUSA-N 0 0 441.575 4.394 50 10 IICARN Cc1cc(NC(=O)COc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)ccc1Cl ZINC000009235577 569514050 /nfs/dbraw/zinc/51/40/50/569514050.db2.gz VWYKUTYUUZSVNA-LICLKQGHSA-N 0 0 432.954 4.497 50 10 IICARN C[C@@H](C(=O)N1CCCC[C@H]1c1cccnc1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009253461 569516212 /nfs/dbraw/zinc/51/62/12/569516212.db2.gz MZIJFTQMUGABSG-JIUVDOBVSA-N 0 0 443.619 4.487 50 10 biogenic IICARN CCN(CC)c1ccc(CN(C(=O)c2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009282673 569518720 /nfs/dbraw/zinc/51/87/20/569518720.db2.gz RWMXMZLSUGEKME-OAQYLSRUSA-N 0 0 434.989 4.016 50 10 IICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OC(=O)c1cc(C)cc([N+](=O)[O-])c1 ZINC000009296548 569520458 /nfs/dbraw/zinc/52/04/58/569520458.db2.gz BEHHFBDNLNTHSG-RQZCQDPDSA-N 0 0 444.490 4.010 50 10 IICARN C[C@H](C(=O)Nc1ccc2oc(=O)ccc2c1)N1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000009430263 569533939 /nfs/dbraw/zinc/53/39/39/569533939.db2.gz NZHKEBGQYPZAGL-VBEHJTROSA-N 0 0 436.514 4.021 50 10 IICARN CCC(=O)Nc1ccc(S(=O)(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)cc1 ZINC000009527507 569544680 /nfs/dbraw/zinc/54/46/80/569544680.db2.gz DGWVCLUOLOMGHJ-UHFFFAOYSA-N 0 0 429.517 4.060 50 10 IICARN Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000010035518 569577364 /nfs/dbraw/zinc/57/73/64/569577364.db2.gz PFZBZMKWXVCMEH-UHFFFAOYSA-N 0 0 436.493 4.186 50 10 IICARN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]([NH2+]CCC1=CCCCC1)C(=O)[O-])CCCC2 ZINC000010186431 569578365 /nfs/dbraw/zinc/57/83/65/569578365.db2.gz JMLPUGIHRJOHED-QGZVFWFLSA-N 0 0 448.585 4.066 50 10 IICARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)c3ccco3)CC2)cc1 ZINC000004057491 132269261 /nfs/dbraw/zinc/26/92/61/132269261.db2.gz YALGGFXFIBVQKV-HTAPYJJXSA-N 0 0 425.554 4.032 50 10 IICARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009414731 132316239 /nfs/dbraw/zinc/31/62/39/132316239.db2.gz BOJZTFNAYYNUDT-UHFFFAOYSA-N 0 0 426.973 4.181 50 10 IICARN CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)N1c1ccccc1 ZINC000015219318 519370246 /nfs/dbraw/zinc/37/02/46/519370246.db2.gz FJHJERLTRKJMNA-SANMLTNESA-N 0 0 426.520 4.451 50 10 IICARN COc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1OC(C)=O ZINC000033409109 521975670 /nfs/dbraw/zinc/97/56/70/521975670.db2.gz UDNTWTOSTVIYAP-MFOYZWKCSA-N 0 0 433.482 4.174 50 10 IICARN COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000009665907 522176183 /nfs/dbraw/zinc/17/61/83/522176183.db2.gz GAJYIZHFPIHUBF-UHFFFAOYSA-N 0 0 435.476 4.110 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1 ZINC000022664851 522246709 /nfs/dbraw/zinc/24/67/09/522246709.db2.gz HTDXFNDEPHFQOJ-SANMLTNESA-N 0 0 429.564 4.223 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)Nc2ccc3c(c2)OCO3)N2CCc3ccccc32)cc1 ZINC000022419035 522247005 /nfs/dbraw/zinc/24/70/05/522247005.db2.gz YRFUEPZIADQIAS-QHCPKHFHSA-N 0 0 444.535 4.407 50 10 IICARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@@H]1CCCN1c1ncnc2ccccc21 ZINC000012633599 523261603 /nfs/dbraw/zinc/26/16/03/523261603.db2.gz ZVSVDGLXQLQDJD-DEOSSOPVSA-N 0 0 429.568 4.248 50 10 IICARN Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1O ZINC000017095752 524207628 /nfs/dbraw/zinc/20/76/28/524207628.db2.gz AYJIVUABGFDHFX-SFHVURJKSA-N 0 0 428.414 4.294 50 10 IICARN COc1ccc(N(CCC(N)=O)CC(=O)c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000012549397 524367575 /nfs/dbraw/zinc/36/75/75/524367575.db2.gz DTROWXLRVPHVEQ-UHFFFAOYSA-N 0 0 427.504 4.408 50 10 IICARN C[C@H]1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCCN3CCOCC3)cc2)C1 ZINC000020489486 524435599 /nfs/dbraw/zinc/43/55/99/524435599.db2.gz DTRZWAFCYNDTOF-NRFANRHFSA-N 0 0 443.591 4.331 50 10 IICARN Cc1ccc(COc2ccc(/C=C3\C(=N)N4N=C(N5CCCC5)SC4=NC3=O)cc2)cc1 ZINC000020356300 524629600 /nfs/dbraw/zinc/62/96/00/524629600.db2.gz ZKBSVCMPCKTYRP-BJRGRWSZSA-N 0 0 445.548 4.246 50 10 IICARN CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(N(C)C)cc1 ZINC000018214917 525549815 /nfs/dbraw/zinc/54/98/15/525549815.db2.gz VSYXRCLBUQTAFB-JOCHJYFZSA-N 0 0 441.641 4.218 50 10 IICARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(C)c1 ZINC000021755242 525575121 /nfs/dbraw/zinc/57/51/21/525575121.db2.gz GXMRPBMRRJIBMJ-RUZDIDTESA-N 0 0 449.620 4.452 50 10 IICARN COc1cccc(-n2c(CN(C)Cc3ccc(OC)cc3O)nnc2SCC(C)C)c1 ZINC000012246805 525746817 /nfs/dbraw/zinc/74/68/17/525746817.db2.gz CBCLTOMJESDOJO-UHFFFAOYSA-N 0 0 442.585 4.370 50 10 IICARN C[C@H](C(=O)NCc1ccc(N(C)C)cc1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000035561954 526080648 /nfs/dbraw/zinc/08/06/48/526080648.db2.gz ZVOQIRRCYORLHY-SFHVURJKSA-N 0 0 432.568 4.039 50 10 IICARN O=C1/C(=C\c2ccc(-c3ccccc3F)o2)SC(=S)N1CCCN1CCOCC1 ZINC000023114835 526946754 /nfs/dbraw/zinc/94/67/54/526946754.db2.gz MKQRKPVVNYLVOL-XMHGGMMESA-N 0 0 432.542 4.009 50 10 IICARN COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)CC(C)C)CC2)cc1 ZINC000009251210 536691291 /nfs/dbraw/zinc/69/12/91/536691291.db2.gz VRWMPWVTOAHHTC-UHFFFAOYSA-N 0 0 435.524 4.388 50 10 IICARN CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 ZINC000001191197 555675751 /nfs/dbraw/zinc/67/57/51/555675751.db2.gz ZLIYVWRDARUKMR-PDGQHHTCSA-N 0 0 440.546 4.012 50 10 IICARN O=C(NN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)c1ccccc1O ZINC000001202929 555679379 /nfs/dbraw/zinc/67/93/79/555679379.db2.gz VYULSCJENNCUES-ZSOIEALJSA-N 0 0 425.318 4.245 50 10 IICARN COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccccc2)cc1 ZINC000001260961 555688101 /nfs/dbraw/zinc/68/81/01/555688101.db2.gz LZMUPYCZXKYMER-UHFFFAOYSA-N 0 0 433.489 4.329 50 10 IICARN CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(OC)cc3)c(OC)c2)SC1=S ZINC000002977558 555870276 /nfs/dbraw/zinc/87/02/76/555870276.db2.gz GXKTYCOXXIZACM-ZHZULCJRSA-N 0 0 445.562 4.383 50 10 IICARN COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000004407449 555993371 /nfs/dbraw/zinc/99/33/71/555993371.db2.gz DHGAOQMPNWGTLN-RBZUHYNYSA-N 0 0 444.875 4.316 50 10 IICARN CCOC(=O)c1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1 ZINC000008837672 556226453 /nfs/dbraw/zinc/22/64/53/556226453.db2.gz KZXWUELOUYCKOH-HMAPJEAMSA-N 0 0 443.528 4.041 50 10 IICARN COC(=O)c1[nH]c2ccc(F)cc2c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000013692245 556281976 /nfs/dbraw/zinc/28/19/76/556281976.db2.gz HIJVAZTUPPBCSN-LICLKQGHSA-N 0 0 426.494 4.495 50 10 IICARN COc1cc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)ccc1OCc1ccccc1 ZINC000013800100 556310230 /nfs/dbraw/zinc/31/02/30/556310230.db2.gz PERNXZAKWQXXKK-BBDDYXILSA-N 0 0 438.549 4.354 50 10 IICARN O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000013894359 556328172 /nfs/dbraw/zinc/32/81/72/556328172.db2.gz YDIQCGGHZRJASX-UHFFFAOYSA-N 0 0 436.261 4.242 50 10 IICARN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013895802 556329337 /nfs/dbraw/zinc/32/93/37/556329337.db2.gz VLZOSASOKZOFAT-MFOYZWKCSA-N 0 0 434.876 4.173 50 10 IICARN Cc1ccccc1N1Oc2c(O)n(-c3ccccc3)c(O)c2[C@H]1c1ccc(N(C)C)cc1 ZINC000011617179 556342785 /nfs/dbraw/zinc/34/27/85/556342785.db2.gz GLPRDMNJRZUXOQ-WXFUMESZSA-N 0 0 427.504 4.112 50 10 IICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(Cl)nc12 ZINC000013403861 556504782 /nfs/dbraw/zinc/50/47/82/556504782.db2.gz IEAZILZEGJBHQJ-VBKFSLOCSA-N 0 0 441.965 4.100 50 10 IICARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000013574955 556525060 /nfs/dbraw/zinc/52/50/60/556525060.db2.gz CGVLSUQWSGZJNJ-UHFFFAOYSA-N 0 0 443.499 4.394 50 10 IICARN COC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000015996446 556571786 /nfs/dbraw/zinc/57/17/86/556571786.db2.gz RFAJRKWQTJNEBK-HJOGWXRNSA-N 0 0 435.479 4.293 50 10 IICARN COc1ccc(Cl)cc1-n1cccc1/C=C1\C(=N)N2N=C(C(C)C)SC2=NC1=O ZINC000032964380 556586814 /nfs/dbraw/zinc/58/68/14/556586814.db2.gz ARLJTUYZUTXUGK-NONNEFQTSA-N 0 0 427.917 4.414 50 10 IICARN CC(C)C1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3Cl)C2=N)S1 ZINC000032964382 556586843 /nfs/dbraw/zinc/58/68/43/556586843.db2.gz JPPBUXWBIOBTRB-KBFOAYOGSA-N 0 0 442.888 4.314 50 10 IICARN Cc1ccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000005098721 556634180 /nfs/dbraw/zinc/63/41/80/556634180.db2.gz HLPJIKFYRCEEFC-AREMUKBSSA-N 0 0 429.564 4.360 50 10 IICARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000017373745 556676955 /nfs/dbraw/zinc/67/69/55/556676955.db2.gz KWWPMICWHSIGEB-SFQUDFHCSA-N 0 0 427.507 4.133 50 10 IICARN Cc1ccccc1N1O[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000137680111 556698064 /nfs/dbraw/zinc/69/80/64/556698064.db2.gz HZKSZEJINJBVJV-CCDWMCETSA-N 0 0 441.531 4.421 50 10 IICARN COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c1C ZINC000033928401 556733424 /nfs/dbraw/zinc/73/34/24/556733424.db2.gz CCNKOJUNOBGSJR-OXLNKUOFSA-N 0 0 447.442 4.284 50 10 IICARN C[N@H+](Cc1ccc(Cl)s1)Cc1c([O-])c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000058157563 556763030 /nfs/dbraw/zinc/76/30/30/556763030.db2.gz JHHNURIXPMCARP-UHFFFAOYSA-N 0 0 430.957 4.365 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000004650197 556851217 /nfs/dbraw/zinc/85/12/17/556851217.db2.gz NMJWOQXCLFCTRZ-XCOJNYNVSA-N 0 0 433.468 4.494 50 10 IICARN N=C1/C(=C/c2ccc(Br)cc2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015837897 556985647 /nfs/dbraw/zinc/98/56/47/556985647.db2.gz JHULHRVOZFFGEG-SRRKIXIOSA-N 0 0 425.311 4.311 50 10 IICARN CN(C)c1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003956 557091912 /nfs/dbraw/zinc/09/19/12/557091912.db2.gz XTDGMCGPRLQQET-UHFFFAOYSA-N 0 0 445.972 4.185 50 10 IICARN CCSC1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=N)N12 ZINC000004761585 557091992 /nfs/dbraw/zinc/09/19/92/557091992.db2.gz QSFUEAGTOPHCNP-JMCWYTMQSA-N 0 0 439.566 4.433 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(SC)=NSC4=NC3=O)c2C)cc1 ZINC000004761552 557092080 /nfs/dbraw/zinc/09/20/80/557092080.db2.gz ZNXFNFMCYBUQMF-QNMDCZIWSA-N 0 0 425.539 4.042 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(CO)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000023646523 557102835 /nfs/dbraw/zinc/10/28/35/557102835.db2.gz TZUQWUIKROHDJA-UHFFFAOYSA-N 0 0 429.419 4.228 50 10 IICARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2ncnc3sccc32)cc1 ZINC000024746785 557161440 /nfs/dbraw/zinc/16/14/40/557161440.db2.gz KMHMGQAPOJXCCM-SFHVURJKSA-N 0 0 442.610 4.057 50 10 IICARN O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000096190165 557182561 /nfs/dbraw/zinc/18/25/61/557182561.db2.gz FBHINWQNCQTZNB-UEIZPBIESA-N 0 0 441.361 4.285 50 10 IICARN O=C1N=C(NC2CCCC2)SC1=Cc1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000097990766 557186737 /nfs/dbraw/zinc/18/67/37/557186737.db2.gz URKRCGOJAXQYCV-FYJGNVAPSA-N 0 0 429.549 4.496 50 10 IICARN Cc1c(OC(=O)[C@@H]2Cc3ccccc3C(=O)O2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000018234958 557253674 /nfs/dbraw/zinc/25/36/74/557253674.db2.gz QLKDWFTULIHJHT-QFIPXVFZSA-N 0 0 426.424 4.456 50 10 IICARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3O)C2)cc(OC)c1OC ZINC000102592029 557356918 /nfs/dbraw/zinc/35/69/18/557356918.db2.gz AHXVPDQBQNHWMS-MCMMXHMISA-N 0 0 448.479 4.075 50 10 IICARN C[C@@H](NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000033579021 557412661 /nfs/dbraw/zinc/41/26/61/557412661.db2.gz STNWZCBMXLTUKG-CQSZACIVSA-N 0 0 447.874 4.150 50 10 IICARN COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1OC ZINC000008608801 562957542 /nfs/dbraw/zinc/95/75/42/562957542.db2.gz UGLFTLSTBIHHIY-DEOSSOPVSA-N 0 0 445.563 4.304 50 10 IICARN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C=C(c2ccc(Br)cc2)OC1=O ZINC000001206077 568737163 /nfs/dbraw/zinc/73/71/63/568737163.db2.gz HZCZCLHOWIXPPV-NTUHNPAUSA-N 0 0 432.226 4.356 50 10 IICARN COc1ccc(N2CCN(c3ncccc3-c3nc(-c4cccc(C)c4)no3)CC2)cc1 ZINC000015669972 568802179 /nfs/dbraw/zinc/80/21/79/568802179.db2.gz RTKKROONUSRMCF-UHFFFAOYSA-N 0 0 427.508 4.442 50 10 IICARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1Br ZINC000001847390 568916470 /nfs/dbraw/zinc/91/64/70/568916470.db2.gz JREOHDARBSNHKK-JYRVWZFOSA-N 0 0 439.381 4.351 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])N2CCc3ccccc3C2)cc1 ZINC000036653783 569130206 /nfs/dbraw/zinc/13/02/06/569130206.db2.gz OGSZHSAKCWMMAG-RUZDIDTESA-N 0 0 444.535 4.190 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298155 569132027 /nfs/dbraw/zinc/13/20/27/569132027.db2.gz UVHCGPMZYCGOJZ-NRFANRHFSA-N 0 0 437.540 4.182 50 10 biogenic IICARN Cc1ccc(C)n1-c1ccc(C)cc1C(=O)Nc1ccc(F)c(N2CCCS2(=O)=O)c1 ZINC000170623480 569148261 /nfs/dbraw/zinc/14/82/61/569148261.db2.gz DQRHKEZZUYCILJ-UHFFFAOYSA-N 0 0 441.528 4.334 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000089591373 569159722 /nfs/dbraw/zinc/15/97/22/569159722.db2.gz XUMKKDPZRRUZID-UHFFFAOYSA-N 0 0 436.420 4.079 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914388 569166051 /nfs/dbraw/zinc/16/60/51/569166051.db2.gz NKOKVIIJLOMZED-AREMUKBSSA-N 0 0 446.570 4.185 50 10 IICARN Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000017026509 569171119 /nfs/dbraw/zinc/17/11/19/569171119.db2.gz NHTYOULLGQNBTG-VWLOTQADSA-N 0 0 449.620 4.452 50 10 IICARN Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(C)n1-c1ccc(F)cc1 ZINC000013098233 569309813 /nfs/dbraw/zinc/30/98/13/569309813.db2.gz NAQUIQGBILNAOV-UHFFFAOYSA-N 0 0 446.381 4.350 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1cccc(C)c1 ZINC000020235895 569357345 /nfs/dbraw/zinc/35/73/45/569357345.db2.gz DHDWHGLADFKKNM-YUIYYNKLSA-N 0 0 447.491 4.302 50 10 IICARN CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C/NC(=O)Nc1ccc(F)cc1 ZINC000095471087 569371883 /nfs/dbraw/zinc/37/18/83/569371883.db2.gz LZRZKTCFMSVOKI-MHWRWJLKSA-N 0 0 431.265 4.325 50 10 IICARN COc1ccc(N2CCN(c3ncccc3-c3nnc(-c4ccc(C)cc4)o3)CC2)cc1 ZINC000096339005 569396789 /nfs/dbraw/zinc/39/67/89/569396789.db2.gz XRVFMCABDUHTBB-UHFFFAOYSA-N 0 0 427.508 4.442 50 10 IICARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946207 569428197 /nfs/dbraw/zinc/42/81/97/569428197.db2.gz IJNWOJZBCXTBIC-JOCHJYFZSA-N 0 0 439.943 4.235 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1ccc(Br)cc1 ZINC000003290533 569444339 /nfs/dbraw/zinc/44/43/39/569444339.db2.gz RVLQNDYPSSXFNG-UHFFFAOYSA-N 0 0 447.241 4.398 50 10 IICARN COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(C[N@H+](C)C4CCN(C)CC4)c32)cc1 ZINC000008717864 569471229 /nfs/dbraw/zinc/47/12/29/569471229.db2.gz BMYKPFYRXDRVHZ-UHFFFAOYSA-N 0 0 437.540 4.234 50 10 IICARN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(OC)c2O)N3)C1 ZINC000008921393 569486802 /nfs/dbraw/zinc/48/68/02/569486802.db2.gz QEEPNMMTEFPSTA-MRXNPFEDSA-N 0 0 437.905 4.059 50 10 IICARN Cc1ccc(C(=O)N2N=C(c3ccccc3NS(C)(=O)=O)C[C@@H]2c2ccccc2O)cc1 ZINC000009060554 569499472 /nfs/dbraw/zinc/49/94/72/569499472.db2.gz PVJZBIBQTDIGMF-JOCHJYFZSA-N 0 0 449.532 4.064 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccccc4C)c3)C2=N)S1 ZINC000009066510 569499935 /nfs/dbraw/zinc/49/99/35/569499935.db2.gz ZZMZWDWLZCHRFV-ZUGBYVCQSA-N 0 0 434.521 4.482 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccncc4)n3C)c2C)cc1 ZINC000009120289 569503824 /nfs/dbraw/zinc/50/38/24/569503824.db2.gz MPMWIQNCSVWNPB-UHFFFAOYSA-N 0 0 433.537 4.268 50 10 IICARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1 ZINC000069435929 569506488 /nfs/dbraw/zinc/50/64/88/569506488.db2.gz CMMXOCOVGNSAKH-RPBOFIJWSA-N 0 0 438.568 4.132 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccccc1C ZINC000009293279 569520124 /nfs/dbraw/zinc/52/01/24/569520124.db2.gz MNZJHZKSMOLEKQ-KHCNQNERSA-N 0 0 440.532 4.465 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C)SC4=NC3=O)c2C)cc1Cl ZINC000009309774 569521649 /nfs/dbraw/zinc/52/16/49/569521649.db2.gz ZHGDIISPDQOUMR-HINGXDCCSA-N 0 0 427.917 4.395 50 10 IICARN CN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)SC1=S ZINC000009310670 569521767 /nfs/dbraw/zinc/52/17/67/569521767.db2.gz SUEUWRCYRIAAAH-VCHYOVAHSA-N 0 0 425.510 4.250 50 10 IICARN C[C@@H](C(=O)Nc1ccc2oc(=O)ccc2c1)N1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000009430261 569533918 /nfs/dbraw/zinc/53/39/18/569533918.db2.gz NZHKEBGQYPZAGL-FHXOWUIVSA-N 0 0 436.514 4.021 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000009469501 569538819 /nfs/dbraw/zinc/53/88/19/569538819.db2.gz NIBUNOGDNFGHKU-VWLOTQADSA-N 0 0 447.922 4.324 50 10 IICARN O=C(CSc1ncnc2ccccc21)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009580995 569549086 /nfs/dbraw/zinc/54/90/86/569549086.db2.gz XUGWRAHMOJNELH-UHFFFAOYSA-N 0 0 425.469 4.136 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccccc4C)cc3)C2=N)S1 ZINC000009762230 569566471 /nfs/dbraw/zinc/56/64/71/569566471.db2.gz PLPZVLWDSMRPQS-UQIYEGRLSA-N 0 0 434.521 4.482 50 10 IICARN COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1OC ZINC000009851147 569571439 /nfs/dbraw/zinc/57/14/39/569571439.db2.gz AKMNOLURYMQWPH-ATPAHOSSSA-N 0 0 437.492 4.146 50 10 IICARN O=C1C(=Cc2ccc3c(c2)OCO3)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000002230239 132249667 /nfs/dbraw/zinc/24/96/67/132249667.db2.gz FYHPRUDNHZAKGL-UHFFFAOYSA-N 0 0 428.469 4.164 50 10 IICARN CC(C)CCNC(=O)[C@@]1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc(N(C)C)cc1 ZINC000021858822 519659710 /nfs/dbraw/zinc/65/97/10/519659710.db2.gz IZVHZMVSJSKRFK-HHHXNRCGSA-N 0 0 446.595 4.284 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000012536714 523266022 /nfs/dbraw/zinc/26/60/22/523266022.db2.gz WCXJDHWJYONWGD-UHFFFAOYSA-N 0 0 448.894 4.016 50 10 IICARN COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000035227877 523314370 /nfs/dbraw/zinc/31/43/70/523314370.db2.gz NCDDNYVYFOUNDA-LJQANCHMSA-N 0 0 445.519 4.451 50 10 IICARN Cc1cc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c(C)n1-c1ccccc1F ZINC000012632637 524096181 /nfs/dbraw/zinc/09/61/81/524096181.db2.gz QHIHVFNXDHSTMX-OAQYLSRUSA-N 0 0 427.545 4.098 50 10 IICARN COc1ccc(N2CCN([C@@H](C)C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 ZINC000012630802 524431188 /nfs/dbraw/zinc/43/11/88/524431188.db2.gz AKDHCFUHLPSKAA-QHCPKHFHSA-N 0 0 443.591 4.435 50 10 IICARN O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(N2CCOCC2)cc1 ZINC000012596196 527463271 /nfs/dbraw/zinc/46/32/71/527463271.db2.gz YVWSXBUATRYWCD-DTQAZKPQSA-N 0 0 427.426 4.196 50 10 IICARN O=C(NN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccc(Br)cc1 ZINC000000969616 555591208 /nfs/dbraw/zinc/59/12/08/555591208.db2.gz VSOUFLOOPDNVOV-XYOKQWHBSA-N 0 0 425.354 4.057 50 10 IICARN O=C(NN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S)c1cccnc1 ZINC000001242723 555687544 /nfs/dbraw/zinc/68/75/44/555687544.db2.gz WDUVHTZGHXGWNJ-DEDYPNTBSA-N 0 0 447.541 4.207 50 10 IICARN CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000010386562 555714259 /nfs/dbraw/zinc/71/42/59/555714259.db2.gz FPYXVYPEPKROMH-BOPFTXTBSA-N 0 0 449.454 4.446 50 10 IICARN Cc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 ZINC000001800127 555716956 /nfs/dbraw/zinc/71/69/56/555716956.db2.gz YRNPSHRXTHDICY-PFONDFGASA-N 0 0 431.336 4.486 50 10 IICARN COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(c2ccc(N(C)C)cc2)C1=O ZINC000002252339 555762648 /nfs/dbraw/zinc/76/26/48/555762648.db2.gz PRAQVYYURKAEQV-ODLFYWEKSA-N 0 0 430.551 4.184 50 10 IICARN O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000002594515 555789534 /nfs/dbraw/zinc/78/95/34/555789534.db2.gz HBAOKWBRQDXTMH-UHFFFAOYSA-N 0 0 425.268 4.466 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(c3ccc(NC(C)=O)cc3)C2=O)cc1OC ZINC000002702098 556122624 /nfs/dbraw/zinc/12/26/24/556122624.db2.gz CUFBKZRWYROHKT-UNOMPAQXSA-N 0 0 428.535 4.458 50 10 IICARN Cc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)s1 ZINC000008432981 556172436 /nfs/dbraw/zinc/17/24/36/556172436.db2.gz XMWHCCDUURLXPW-UKTHLTGXSA-N 0 0 438.987 4.120 50 10 IICARN COC(=O)c1[nH]c2ccc(F)cc2c1/C=C1/SC(=S)N(c2ccc(O)cc2)C1=O ZINC000013728623 556294214 /nfs/dbraw/zinc/29/42/14/556294214.db2.gz USVDPVHBQGESLF-CXUHLZMHSA-N 0 0 428.466 4.205 50 10 IICARN CC(C)c1noc(-c2ccc(OCC(=O)N(C)Cc3ccc(N4CCCC4)cc3)cc2)n1 ZINC000032578925 556406020 /nfs/dbraw/zinc/40/60/20/556406020.db2.gz DWPBRXAXBNGBNW-UHFFFAOYSA-N 0 0 434.540 4.498 50 10 IICARN Cc1cc(C(=O)Cn2nnc(-c3ccccc3Br)n2)c(C)n1-c1ccccc1 ZINC000013148324 556489721 /nfs/dbraw/zinc/48/97/21/556489721.db2.gz VELYVGCDNNVJPI-UHFFFAOYSA-N 0 0 436.313 4.393 50 10 IICARN O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCCC[C@@H]1CCO ZINC000013573588 556524027 /nfs/dbraw/zinc/52/40/27/556524027.db2.gz DNOHGBBVRNMVBK-QGBVPWCLSA-N 0 0 446.638 4.212 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)Nc1cccc2nonc21 ZINC000013574721 556525072 /nfs/dbraw/zinc/52/50/72/556525072.db2.gz DHOFMBOZCNBJBN-GDNBJRDFSA-N 0 0 444.925 4.106 50 10 IICARN CCOc1ccc(NC(=O)CC2(c3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000000753766 556573070 /nfs/dbraw/zinc/57/30/70/556573070.db2.gz OZDRQDYGEFBHHS-UHFFFAOYSA-N 0 0 429.472 4.440 50 10 IICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=CNCCc2ccccc2)cc1 ZINC000016114972 556583645 /nfs/dbraw/zinc/58/36/45/556583645.db2.gz GLLDRGKFRYTSNX-QJOMJCCJSA-N 0 0 442.475 4.071 50 10 IICARN Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O ZINC000016248123 556594184 /nfs/dbraw/zinc/59/41/84/556594184.db2.gz PUHWKVXKOKFASV-NDENLUEZSA-N 0 0 446.334 4.231 50 10 IICARN CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1 ZINC000016699827 556629400 /nfs/dbraw/zinc/62/94/00/556629400.db2.gz SWKKUMHGKVWUBL-OQKWZONESA-N 0 0 448.592 4.391 50 10 IICARN O=C1C(=CNCCc2ccccn2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000100698749 556650860 /nfs/dbraw/zinc/65/08/60/556650860.db2.gz LJKYOFFTERVUPE-KNTRCKAVSA-N 0 0 425.517 4.158 50 10 IICARN Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1O ZINC000017095751 556659262 /nfs/dbraw/zinc/65/92/62/556659262.db2.gz AYJIVUABGFDHFX-GOSISDBHSA-N 0 0 428.414 4.294 50 10 IICARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3c(O)ccc4ccccc43)CC2)c1C ZINC000019902734 556942339 /nfs/dbraw/zinc/94/23/39/556942339.db2.gz NOMBSCUOMMXUCE-UHFFFAOYSA-N 0 0 438.593 4.286 50 10 IICARN N=C1/C(=C/c2ccc(O)c(Br)c2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000020025214 556967347 /nfs/dbraw/zinc/96/73/47/556967347.db2.gz KMBXPKAPHWMXQS-DBXDWNGZSA-N 0 0 426.295 4.459 50 10 IICARN CCC(NCCc1c[nH]cn1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100432862 557261339 /nfs/dbraw/zinc/26/13/39/557261339.db2.gz VUXVRWYWLUCPJO-UZYVYHOESA-N 0 0 442.548 4.267 50 10 IICARN CN(C)c1ccc(CNC(=O)CCc2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1 ZINC000033283662 557331829 /nfs/dbraw/zinc/33/18/29/557331829.db2.gz WKAPGWROVGLNIB-UHFFFAOYSA-N 0 0 433.556 4.042 50 10 IICARN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000103561156 557438963 /nfs/dbraw/zinc/43/89/63/557438963.db2.gz GDRSKIHXMKXIFJ-AWRGLXIESA-N 0 0 434.879 4.487 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)NCc4ccc(F)cc4)[C@@H]3C2)cc1 ZINC000104919214 557465490 /nfs/dbraw/zinc/46/54/90/557465490.db2.gz UQCHVMVWXYGEDZ-RSXGOPAZSA-N 0 0 445.538 4.018 50 10 IICARN O=C(CCCN1C(=O)/C(=C\c2ccccc2OC(F)F)SC1=S)Nc1cccnc1 ZINC000006189809 562946495 /nfs/dbraw/zinc/94/64/95/562946495.db2.gz SIDJXJGZXANCIW-LFIBNONCSA-N 0 0 449.504 4.303 50 10 IICARN Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21 ZINC000008682610 562961758 /nfs/dbraw/zinc/96/17/58/562961758.db2.gz KLRBDTKKXWMEAU-YVLHZVERSA-N 0 0 427.938 4.378 50 10 IICARN COc1ccc(N(Cc2ccc(N(C)C)cc2)C(=O)c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000009672604 562975189 /nfs/dbraw/zinc/97/51/89/562975189.db2.gz WVHSXKLWVAGLFM-UHFFFAOYSA-N 0 0 438.549 4.012 50 10 IICARN COc1ccc(C2(N3CCN(c4cc(C)ccc4C)CC3)C(=O)c3ccccc3C2=O)cc1 ZINC000020178135 563023900 /nfs/dbraw/zinc/02/39/00/563023900.db2.gz VVKMEBJGLCSQOT-UHFFFAOYSA-N 0 0 440.543 4.409 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccc(Br)cc1 ZINC000000969617 568647342 /nfs/dbraw/zinc/64/73/42/568647342.db2.gz VSOUFLOOPDNVOV-WQLSENKSSA-N 0 0 425.354 4.057 50 10 IICARN COc1cccc(C(=O)Oc2c(Cl)cc(/C=C3\SC(=S)N(C)C3=O)cc2OC)c1 ZINC000001118763 568659918 /nfs/dbraw/zinc/65/99/18/568659918.db2.gz SDYMLWVXTRVPBW-SXGWCWSVSA-N 0 0 449.937 4.407 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000001160708 568664405 /nfs/dbraw/zinc/66/44/05/568664405.db2.gz AWAHDUZUFPJUAH-YVLHZVERSA-N 0 0 443.253 4.235 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccccc1 ZINC000003347735 568746791 /nfs/dbraw/zinc/74/67/91/568746791.db2.gz FAMGFVVNTLXTDW-SANMLTNESA-N 0 0 427.504 4.060 50 10 IICARN COc1ccc2oc(C)c(C(=O)NCc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)c2c1 ZINC000084026949 568789880 /nfs/dbraw/zinc/78/98/80/568789880.db2.gz ANFWYBWWPBZUGZ-GASCZTMLSA-N 0 0 426.488 4.433 50 10 IICARN CCCOc1ccc(-c2nc3s/c(=C\c4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1 ZINC000001806319 568908672 /nfs/dbraw/zinc/90/86/72/568908672.db2.gz IRGVFBXSFGOXPN-PGMHBOJBSA-N 0 0 434.565 4.001 50 10 IICARN CCN(CC)c1ccc(CN(C(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000054317470 568938940 /nfs/dbraw/zinc/93/89/40/568938940.db2.gz QAOXONSVQHWZME-VABKMULXSA-N 0 0 446.657 4.287 50 10 IICARN O=C(Oc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1)c1cccs1 ZINC000027062004 568940455 /nfs/dbraw/zinc/94/04/55/568940455.db2.gz PPJKERXDELZNHS-QJISPJEISA-N 0 0 431.560 4.348 50 10 IICARN COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1NC(=O)COc1ccccc1 ZINC000036357648 569085160 /nfs/dbraw/zinc/08/51/60/569085160.db2.gz NHPJRMSWOSTFAY-UHFFFAOYSA-N 0 0 442.519 4.473 50 10 IICARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5ccc(C)cc5)no4)cn3)CC2)cc1 ZINC000065097813 569103971 /nfs/dbraw/zinc/10/39/71/569103971.db2.gz SBJSLFLFHBIPQE-UHFFFAOYSA-N 0 0 427.508 4.442 50 10 IICARN CCOc1cccc([C@@H]2CC(c3ccc(C)c(C)c3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298465 569131989 /nfs/dbraw/zinc/13/19/89/569131989.db2.gz ZTFVTAOMBMBSTL-QHCPKHFHSA-N 0 0 435.568 4.270 50 10 biogenic IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298203 569132004 /nfs/dbraw/zinc/13/20/04/569132004.db2.gz GFSCHOHYTHORSQ-HXUWFJFHSA-N 0 0 441.503 4.012 50 10 biogenic IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298157 569132032 /nfs/dbraw/zinc/13/20/32/569132032.db2.gz UVHCGPMZYCGOJZ-OAQYLSRUSA-N 0 0 437.540 4.182 50 10 biogenic IICARN CCOc1cccc([C@H]2CC(c3ccc(C)cc3C)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298449 569132033 /nfs/dbraw/zinc/13/20/33/569132033.db2.gz LVNJRDJTCZCHKB-HSZRJFAPSA-N 0 0 435.568 4.270 50 10 biogenic IICARN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1 ZINC000017050919 569171807 /nfs/dbraw/zinc/17/18/07/569171807.db2.gz KTNXBBSIRWNUCU-SANMLTNESA-N 0 0 449.620 4.139 50 10 IICARN Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1 ZINC000002256185 569216924 /nfs/dbraw/zinc/21/69/24/569216924.db2.gz NUAJXFAGSVMBAJ-YVLHZVERSA-N 0 0 442.610 4.215 50 10 IICARN Cc1cccc(OCCOCCOc2cccc(/C=C3/SC(=S)N(C)C3=O)c2)c1 ZINC000027531641 569266115 /nfs/dbraw/zinc/26/61/15/569266115.db2.gz XZNYOKLJYPUUBT-HMMYKYKNSA-N 0 0 429.563 4.300 50 10 IICARN Cc1cccc(OCCOCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)c1 ZINC000027531643 569266148 /nfs/dbraw/zinc/26/61/48/569266148.db2.gz RIZCQGMWLVLNGM-HMMYKYKNSA-N 0 0 429.563 4.300 50 10 IICARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000002382321 569293574 /nfs/dbraw/zinc/29/35/74/569293574.db2.gz VJPJIKOJOFDNSY-YIQZXQSLSA-N 0 0 444.626 4.321 50 10 IICARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(Cl)c3)C(=N)N2O1 ZINC000020236904 569357478 /nfs/dbraw/zinc/35/74/78/569357478.db2.gz YUAZCLROLNSJQA-YBLUKIPYSA-N 0 0 437.839 4.098 50 10 IICARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc1 ZINC000021089789 569376084 /nfs/dbraw/zinc/37/60/84/569376084.db2.gz UEQIRNYHFNBHKD-JOCHJYFZSA-N 0 0 432.528 4.061 50 10 IICARN O=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1 ZINC000096398322 569399548 /nfs/dbraw/zinc/39/95/48/569399548.db2.gz OUDVSTYCLXEMQX-IBGZPJMESA-N 0 0 437.609 4.006 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4ccc(F)cc4)[C@@H]3C2)cc1 ZINC000096457117 569400819 /nfs/dbraw/zinc/40/08/19/569400819.db2.gz UQCHVMVWXYGEDZ-AHWVRZQESA-N 0 0 445.538 4.018 50 10 IICARN COc1ccc(N2CCN([C@@H](CNC(=O)c3cccc(Cl)c3)c3ccco3)CC2)cc1 ZINC000056946158 569428167 /nfs/dbraw/zinc/42/81/67/569428167.db2.gz YZALBTXKHYOKKC-QFIPXVFZSA-N 0 0 439.943 4.235 50 10 IICARN COc1ccc(N2CCN(Cc3cc(=O)c(OC/C=C/c4ccccc4)co3)CC2)cc1 ZINC000056949765 569428331 /nfs/dbraw/zinc/42/83/31/569428331.db2.gz DVMLPYZYOKRJOE-VMPITWQZSA-N 0 0 432.520 4.063 50 10 IICARN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)c2C)c1 ZINC000004107026 569459065 /nfs/dbraw/zinc/45/90/65/569459065.db2.gz CRTKHXFLKOTAHQ-HAHDFKILSA-N 0 0 443.503 4.364 50 10 IICARN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 ZINC000008442811 569464480 /nfs/dbraw/zinc/46/44/80/569464480.db2.gz JDGKLJDGYNKWAP-BKUYFWCQSA-N 0 0 435.505 4.017 50 10 IICARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4cc(Br)ccc4O)C3=N)S2)cc1 ZINC000008721907 569471776 /nfs/dbraw/zinc/47/17/76/569471776.db2.gz HNYUUPHVMMZQHE-AJUKGGFZSA-N 0 0 441.310 4.131 50 10 IICARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(Br)cc1 ZINC000008820261 569477110 /nfs/dbraw/zinc/47/71/10/569477110.db2.gz LQKUEPCTPIUZMP-GXDHUFHOSA-N 0 0 437.340 4.272 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cc(-c2ccco2)nn1-c1ccccc1 ZINC000040024660 569482733 /nfs/dbraw/zinc/48/27/33/569482733.db2.gz ADVFXEIPKWKQGV-UHFFFAOYSA-N 0 0 442.519 4.241 50 10 IICARN COc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1OC ZINC000008971331 569492704 /nfs/dbraw/zinc/49/27/04/569492704.db2.gz DHPLJAWCRSRBAU-ZHZULCJRSA-N 0 0 429.432 4.447 50 10 IICARN O=C(Nc1cccc(OC[C@H]2CCCO2)c1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000069592544 569508733 /nfs/dbraw/zinc/50/87/33/569508733.db2.gz ZUOYWVJTGOCIAH-FGZHOGPDSA-N 0 0 426.513 4.163 50 10 IICARN Cc1cc(C(=O)COC(=O)Cc2coc3cc(O)ccc23)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009285575 569519182 /nfs/dbraw/zinc/51/91/82/569519182.db2.gz HPQAHDDZEVOOCU-UHFFFAOYSA-N 0 0 447.443 4.243 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000009368384 569526617 /nfs/dbraw/zinc/52/66/17/569526617.db2.gz VGFICISMLXLODU-RUZDIDTESA-N 0 0 447.560 4.430 50 10 IICARN Cc1cc(C(=O)Cn2ncc3ccccc3c2=O)c(C)n1-c1ccc(Br)cc1 ZINC000009412353 569531606 /nfs/dbraw/zinc/53/16/06/569531606.db2.gz ADJKSXMTRHSJFZ-UHFFFAOYSA-N 0 0 436.309 4.449 50 10 IICARN Cc1cc(C(=O)CSc2nnnn2C[C@H]2CCCO2)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000009548624 569546514 /nfs/dbraw/zinc/54/65/14/569546514.db2.gz RJHYZRNYGZPPDP-OAHLLOKOSA-N 0 0 449.939 4.027 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)CCC2 ZINC000009593883 569550541 /nfs/dbraw/zinc/55/05/41/569550541.db2.gz VDIQOCOJQYJQPY-HHHXNRCGSA-N 0 0 441.531 4.233 50 10 IICARN CCN1C(=O)C(=Cc2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C(=O)N(CC)C1=S ZINC000000636489 193865743 /nfs/dbraw/zinc/86/57/43/193865743.db2.gz LDBSMQYEDPAKPI-UHFFFAOYSA-N 0 0 445.972 4.135 50 10 IICARN Cc1ccc2c(ccc(/C=C3/Sc4ccccc4N3CCCS(=O)(=O)[O-])[n+]2C)c1 ZINC000006281956 193895107 /nfs/dbraw/zinc/89/51/07/193895107.db2.gz FGBHNEHVPOBKDU-UHFFFAOYSA-O 0 0 427.571 4.161 50 10 IICARN O=C1N=C(N2CCN(c3ccc(Cl)cc3)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000001832116 132247252 /nfs/dbraw/zinc/24/72/52/132247252.db2.gz GPCPEIBKHRNSQX-QGOAFFKASA-N 0 0 428.901 4.041 50 10 IICARN CCOc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1OC ZINC000003649880 132267069 /nfs/dbraw/zinc/26/70/69/132267069.db2.gz RBSRLSNLDOCVBG-UXBLZVDNSA-N 0 0 447.535 4.439 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)C2CCCC2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022665642 522247911 /nfs/dbraw/zinc/24/79/11/522247911.db2.gz CMXFRVFVSAXGJW-VWLOTQADSA-N 0 0 438.591 4.061 50 10 IICARN CCn1cc(/C=C2/c3ccc(Cl)cc3N(CN3CCN(C)CC3)C2=O)c2ccccc21 ZINC000022785363 523307476 /nfs/dbraw/zinc/30/74/76/523307476.db2.gz RGAXKZNIFZHADQ-HMAPJEAMSA-N 0 0 434.971 4.407 50 10 IICARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000012542513 524220066 /nfs/dbraw/zinc/22/00/66/524220066.db2.gz NZNCMLCPFUKOIM-UHFFFAOYSA-N 0 0 449.532 4.418 50 10 IICARN COc1ccc(N2CCN(C(=O)c3c(C)onc3-c3c(F)cccc3Cl)CC2)cc1 ZINC000001111784 524417177 /nfs/dbraw/zinc/41/71/77/524417177.db2.gz ZMWFQCBVBWXBSU-UHFFFAOYSA-N 0 0 429.879 4.414 50 10 IICARN COc1ccccc1OCCCOc1c(/C=C2\SC(=S)N(C)C2=O)cccc1OC ZINC000009659789 524667934 /nfs/dbraw/zinc/66/79/34/524667934.db2.gz RHALNUIEDVAXCN-RGEXLXHISA-N 0 0 445.562 4.383 50 10 IICARN Cc1ccc(/C=C2\SC(=S)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)o1 ZINC000015799907 525962251 /nfs/dbraw/zinc/96/22/51/525962251.db2.gz IGCSRTXMIFJEFJ-PDGQHHTCSA-N 0 0 433.986 4.222 50 10 IICARN O=C(NCCN1CCOCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000020489473 526320831 /nfs/dbraw/zinc/32/08/31/526320831.db2.gz GLFDGJSSVHJMKA-UHFFFAOYSA-N 0 0 429.564 4.085 50 10 IICARN O=C1/C(=C\N2CCN(C/C=C/c3ccccc3)CC2)SC(=S)N1CCc1ccccc1 ZINC000020649251 526945115 /nfs/dbraw/zinc/94/51/15/526945115.db2.gz DDCSDFUIZUSMAW-WIBRGDPGSA-N 0 0 449.645 4.262 50 10 IICARN Cn1c(-c2ccccc2)cnc1SCC(=O)NCc1cc(Cl)c2cccnc2c1O ZINC000012427792 527016851 /nfs/dbraw/zinc/01/68/51/527016851.db2.gz PZOLTFSMEBZRFR-UHFFFAOYSA-N 0 0 438.940 4.403 50 10 IICARN O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C/c1ccc(OC(F)F)cc1 ZINC000020607874 527044992 /nfs/dbraw/zinc/04/49/92/527044992.db2.gz IZRARXWSSDNCHD-CPNJWEJPSA-N 0 0 447.482 4.215 50 10 IICARN CCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1 ZINC000006577315 535692390 /nfs/dbraw/zinc/69/23/90/535692390.db2.gz YKMJHDFOXVJQOG-UHFFFAOYSA-N 0 0 449.551 4.420 50 10 IICARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000000661068 555526785 /nfs/dbraw/zinc/52/67/85/555526785.db2.gz LNYBVVAWQFBBFT-PXLXIMEGSA-N 0 0 429.476 4.368 50 10 IICARN Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000000661802 555527082 /nfs/dbraw/zinc/52/70/82/555527082.db2.gz WMMNNKNNLIODNG-KEBDBYFISA-N 0 0 433.439 4.055 50 10 IICARN COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000000938454 555586502 /nfs/dbraw/zinc/58/65/02/555586502.db2.gz SBKQAXUBRATXQE-BZNIZROVSA-N 0 0 430.551 4.101 50 10 IICARN CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(CC)cc3)SC2=S)s1 ZINC000002290202 555765913 /nfs/dbraw/zinc/76/59/13/555765913.db2.gz GAJQILBWPKIPTQ-QINSGFPZSA-N 0 0 446.623 4.283 50 10 IICARN CN1C(=O)/C(=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000002820947 555829881 /nfs/dbraw/zinc/82/98/81/555829881.db2.gz DHVJSDGPISHVGJ-PFONDFGASA-N 0 0 431.336 4.202 50 10 IICARN O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)c1ccccc1O ZINC000002898242 555860193 /nfs/dbraw/zinc/86/01/93/555860193.db2.gz JYSJQIHURMNOAN-AUWJEWJLSA-N 0 0 425.318 4.245 50 10 IICARN O=C1NC(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1 ZINC000002949977 555866054 /nfs/dbraw/zinc/86/60/54/555866054.db2.gz RQZQPWFKEYHUGK-PDGQHHTCSA-N 0 0 427.528 4.096 50 10 IICARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCCC3)C2=O)cc1OC ZINC000008819476 556219240 /nfs/dbraw/zinc/21/92/40/556219240.db2.gz BKUFSCPMKZKFSQ-CYVLTUHYSA-N 0 0 448.610 4.088 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1ccc(Br)cc1 ZINC000013712481 556285130 /nfs/dbraw/zinc/28/51/30/556285130.db2.gz JJTHCCFVEHZALY-ZROIWOOFSA-N 0 0 437.315 4.134 50 10 IICARN CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1I ZINC000013895504 556328975 /nfs/dbraw/zinc/32/89/75/556328975.db2.gz QQGBEZPMDNEKBF-LFIBNONCSA-N 0 0 432.261 4.496 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3N=C(c4ccccc4Cl)SC3=NC2=O)ccc1O ZINC000013940199 556337597 /nfs/dbraw/zinc/33/75/97/556337597.db2.gz LXPKSCNVLCYNIF-ANVLOLRKSA-N 0 0 426.885 4.112 50 10 IICARN CN(C)c1ccc(/C=C2\S[C@@]3(C(=O)Nc4ccccc43)N(c3ccc(O)cc3)C2=O)cc1 ZINC000032598061 556408056 /nfs/dbraw/zinc/40/80/56/556408056.db2.gz JSOFTMXDNWGVIX-GMPUOFRTSA-N 0 0 443.528 4.384 50 10 IICARN CN(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000032666254 556417592 /nfs/dbraw/zinc/41/75/92/556417592.db2.gz UNWMZQIMVQKCPK-HSZRJFAPSA-N 0 0 446.463 4.156 50 10 IICARN CCN1c2ccc([N+](=O)[O-])cc2/C(=C2/SC(N(C)c3ccc(Cl)cc3)=NC2=O)C1=O ZINC000015016801 556486216 /nfs/dbraw/zinc/48/62/16/556486216.db2.gz GXNNCQUHUOPEIN-MSUUIHNZSA-N 0 0 442.884 4.092 50 10 IICARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCCC4)C3=O)o2)cc1 ZINC000013370577 556503382 /nfs/dbraw/zinc/50/33/82/556503382.db2.gz MATVVGLEIFLMTC-LDADJPATSA-N 0 0 448.591 4.128 50 10 IICARN CC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)N1c1ccccc1 ZINC000015219320 556511783 /nfs/dbraw/zinc/51/17/83/556511783.db2.gz FJHJERLTRKJMNA-AREMUKBSSA-N 0 0 426.520 4.451 50 10 IICARN COc1cccc(OCCCOc2c(/C=C3/SC(=S)N(C)C3=O)cccc2OC)c1 ZINC000015857285 556558016 /nfs/dbraw/zinc/55/80/16/556558016.db2.gz PPWBAAXCUOHCAJ-CPNJWEJPSA-N 0 0 445.562 4.383 50 10 IICARN Cc1ccccc1-n1cccc1/C=C1\C(=N)N2N=C(COc3ccccc3)SC2=NC1=O ZINC000032964226 556586807 /nfs/dbraw/zinc/58/68/07/556586807.db2.gz PQBWWNKAFOCRLX-NLEVOZIKSA-N 0 0 441.516 4.484 50 10 IICARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc1 ZINC000016671982 556622013 /nfs/dbraw/zinc/62/20/13/556622013.db2.gz CPBWAZMTZZLOCS-JCMHNJIXSA-N 0 0 440.569 4.052 50 10 IICARN Cc1ccc(-c2noc(-c3cccnc3N3CCN(c4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000033004352 556654520 /nfs/dbraw/zinc/65/45/20/556654520.db2.gz OMXTWFSYQZGDGY-UHFFFAOYSA-N 0 0 441.491 4.162 50 10 IICARN O=S(=O)(c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@@H]32)cc1)N1CCOCC1 ZINC000018173166 556685538 /nfs/dbraw/zinc/68/55/38/556685538.db2.gz PZYXUOKZHZFZJV-DXIQSLLYSA-N 0 0 430.957 4.187 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C\N3CCc4ccccc4C3)SC2=S)cc1OC ZINC000013551573 556696941 /nfs/dbraw/zinc/69/69/41/556696941.db2.gz RQHZQLVNXRTDSC-RCCKNPSSSA-N 0 0 440.590 4.006 50 10 IICARN COc1ccc(N2CCN(C(=O)c3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2)cc1 ZINC000033278913 557060706 /nfs/dbraw/zinc/06/07/06/557060706.db2.gz BEMYEAMFHRMSIX-UHFFFAOYSA-N 0 0 440.503 4.375 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4C)c3C)C2=N)S1 ZINC000033335054 557118238 /nfs/dbraw/zinc/11/82/38/557118238.db2.gz KQRPSGFSNXUDNI-KCBCAQTCSA-N 0 0 436.497 4.340 50 10 IICARN CC1=NC(=S)N[C@H](c2ccc(N(C)C)cc2)C1c1nc(-c2ccc(Cl)cc2)no1 ZINC000024834107 557166422 /nfs/dbraw/zinc/16/64/22/557166422.db2.gz ZGFYQGRLAUBUPC-GOSISDBHSA-N 0 0 425.945 4.406 50 10 IICARN COCCNC=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000101459216 557285196 /nfs/dbraw/zinc/28/51/96/557285196.db2.gz MRTAMKYVLFQVNN-GHRIWEEISA-N 0 0 438.578 4.220 50 10 IICARN COc1ccccc1NC=C1SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000101489190 557288274 /nfs/dbraw/zinc/28/82/74/557288274.db2.gz SCBLZGGJIKJHTI-CPNJWEJPSA-N 0 0 430.551 4.069 50 10 IICARN COc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000033402801 557334492 /nfs/dbraw/zinc/33/44/92/557334492.db2.gz JXOOOWUEHUERNI-JYRVWZFOSA-N 0 0 447.310 4.138 50 10 IICARN Cc1cc(-n2c(C)cc(/C=C3/NC(=S)N(Cc4ccccc4Cl)C3=O)c2C)no1 ZINC000105556343 557507407 /nfs/dbraw/zinc/50/74/07/557507407.db2.gz WLZMPZVWLLBZDA-VCHYOVAHSA-N 0 0 426.929 4.302 50 10 IICARN COc1ccc2c3ccc(OCC(=O)N4CCc5ccccc5C4)c(C)c3oc(=O)c2c1 ZINC000002830689 562930262 /nfs/dbraw/zinc/93/02/62/562930262.db2.gz GSNSZQXXSDUZND-UHFFFAOYSA-N 0 0 429.472 4.227 50 10 aggregator IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1-c1ccccc1 ZINC000003329930 562934300 /nfs/dbraw/zinc/93/43/00/562934300.db2.gz VBHDUPTWFKZDIL-XMMPIXPASA-N 0 0 433.533 4.122 50 10 aggregator IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000009347757 562969364 /nfs/dbraw/zinc/96/93/64/562969364.db2.gz MZZYHZSXZOWOGU-ODJOWLHGSA-N 0 0 429.505 4.414 50 10 IICARN COC(=O)[C@@H]1[C@@H]2c3ccccc3-c3ccccc3[C@H]2[C@@H](C(=O)OC)N1c1ccc(OC)cc1 ZINC000015219641 568732972 /nfs/dbraw/zinc/73/29/72/568732972.db2.gz ORZIQFXIFXKVQS-NGSHPTGOSA-N 0 0 443.499 4.146 50 10 IICARN COc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2Cc2ccco2)cc1 ZINC000044086173 568747340 /nfs/dbraw/zinc/74/73/40/568747340.db2.gz XRUOREZVFMKSDT-UHFFFAOYSA-N 0 0 426.523 4.387 50 10 IICARN O=C(NN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001230926 568758526 /nfs/dbraw/zinc/75/85/26/568758526.db2.gz ZHIPEZJQQIQPKO-PDGQHHTCSA-N 0 0 435.486 4.294 50 10 IICARN CCCCN1C(=O)/C(=C/C=C2\N(C)c3ccc(C(=O)OC)cc3N2CC)SC1=S ZINC000004045340 568759740 /nfs/dbraw/zinc/75/97/40/568759740.db2.gz HPEBQTMWBXBRDE-ICFDZUSXSA-N 0 0 431.583 4.135 50 10 IICARN COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OC(C)C ZINC000001416543 568790595 /nfs/dbraw/zinc/79/05/95/568790595.db2.gz HVQXVNPBATVIQY-PDGQHHTCSA-N 0 0 428.535 4.029 50 10 IICARN CC[C@H](C)Oc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC ZINC000001416559 568790641 /nfs/dbraw/zinc/79/06/41/568790641.db2.gz NGGIZIATYFQBTJ-QIQQCEGHSA-N 0 0 442.562 4.419 50 10 IICARN CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)NC(C)(C)C ZINC000036008663 568941973 /nfs/dbraw/zinc/94/19/73/568941973.db2.gz YXSJZSAMYJSQJM-KRWDZBQOSA-N 0 0 441.638 4.370 50 10 IICARN CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)CC(C)C ZINC000006711007 568960554 /nfs/dbraw/zinc/96/05/54/568960554.db2.gz JDBKKKNGCCTLCH-SFHVURJKSA-N 0 0 426.623 4.435 50 10 IICARN CCC(=O)N1CCc2cc(-c3ccc(C(=O)NCCSCc4[nH]cnc4C)cc3)ccc21 ZINC000065026902 569090023 /nfs/dbraw/zinc/09/00/23/569090023.db2.gz RWDDYJZRHKDRCY-UHFFFAOYSA-N 0 0 448.592 4.347 50 10 IICARN CCCCOc1ccc(-c2n[nH]cc2C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000071011183 569149227 /nfs/dbraw/zinc/14/92/27/569149227.db2.gz LXUDQSPJKFVJOW-UHFFFAOYSA-N 0 0 434.540 4.227 50 10 IICARN CN1CCCc2cc([C@H](CNC(=O)c3ccc(C(C)(C)C)cc3)N3CCOCC3)ccc21 ZINC000016838366 569162750 /nfs/dbraw/zinc/16/27/50/569162750.db2.gz VLMADMCEKFSGNV-VWLOTQADSA-N 0 0 435.612 4.170 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914392 569166133 /nfs/dbraw/zinc/16/61/33/569166133.db2.gz NKOKVIIJLOMZED-SANMLTNESA-N 0 0 446.570 4.185 50 10 IICARN CC(C)CN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000002204251 569192983 /nfs/dbraw/zinc/19/29/83/569192983.db2.gz KQIKEVGDVGWTQJ-ATVHPVEESA-N 0 0 437.546 4.344 50 10 IICARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000027531646 569266157 /nfs/dbraw/zinc/26/61/57/569266157.db2.gz PFCZEBYMOXDDCT-LDADJPATSA-N 0 0 430.507 4.192 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C/c3cccc(OCCOc4cc(C)cc(C)c4)c3)C2=N)S1 ZINC000027549483 569271812 /nfs/dbraw/zinc/27/18/12/569271812.db2.gz HSWYAQOQJVNFFQ-UYEFZWAPSA-N 0 0 434.521 4.400 50 10 IICARN CCCN(CCC)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000002382327 569293496 /nfs/dbraw/zinc/29/34/96/569293496.db2.gz VJPJIKOJOFDNSY-ARSNJYAISA-N 0 0 444.626 4.321 50 10 IICARN N=C1/C(=C/c2ccc(OCc3ccc4c(c3)OCO4)c(Cl)c2)C(=O)N=C2SC=CN21 ZINC000020037454 569332759 /nfs/dbraw/zinc/33/27/59/569332759.db2.gz KXFULBKXNWDZCG-PASMBLJUSA-N 0 0 439.880 4.425 50 10 IICARN COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccccc4F)SC3=NC2=O)cc1 ZINC000020210753 569356168 /nfs/dbraw/zinc/35/61/68/569356168.db2.gz XYQKWSYDAVBXGK-RBRHTRMMSA-N 0 0 445.479 4.292 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000003263792 569443361 /nfs/dbraw/zinc/44/33/61/569443361.db2.gz PKTRRWIIVXWOKF-DEOSSOPVSA-N 0 0 435.911 4.397 50 10 IICARN Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003423629 569450462 /nfs/dbraw/zinc/45/04/62/569450462.db2.gz WOTBEFUOSZQEDP-UHFFFAOYSA-N 0 0 435.871 4.013 50 10 IICARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O ZINC000008396015 569463233 /nfs/dbraw/zinc/46/32/33/569463233.db2.gz LCFYVNGMIUSPIA-RBYWHNRPSA-N 0 0 441.553 4.148 50 10 IICARN O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008743614 569473008 /nfs/dbraw/zinc/47/30/08/569473008.db2.gz DARHCYSVIVSTDH-KPKJPENVSA-N 0 0 430.460 4.128 50 10 IICARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)cc1 ZINC000008766320 569474784 /nfs/dbraw/zinc/47/47/84/569474784.db2.gz XXPHCFWUPCCCRH-SILNSSARSA-N 0 0 440.590 4.002 50 10 IICARN CC1(C)OC(=O)C(=Cc2c(-c3ccc(Br)cc3)nc3sccn23)C(=O)O1 ZINC000008782222 569475764 /nfs/dbraw/zinc/47/57/64/569475764.db2.gz DMDDAGKVRSHDSD-UHFFFAOYSA-N 0 0 433.283 4.045 50 10 IICARN O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccc(OCc2ccccc2)cc1 ZINC000008870258 569480564 /nfs/dbraw/zinc/48/05/64/569480564.db2.gz OZCXTBFHYOSLPW-ZHZULCJRSA-N 0 0 447.541 4.207 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)Nc4cccc(OC)c4)[C@H]3C2)cc1 ZINC000245279494 569502078 /nfs/dbraw/zinc/50/20/78/569502078.db2.gz GGUIXYXQANMOBO-AOYPEHQESA-N 0 0 443.547 4.210 50 10 IICARN O=C(NN1C(=O)/C(=C\c2ccc(F)c(Br)c2)SC1=S)c1ccccc1 ZINC000009232758 569513755 /nfs/dbraw/zinc/51/37/55/569513755.db2.gz CRCBRHDROGDGIK-NTEUORMPSA-N 0 0 437.315 4.134 50 10 IICARN Cc1cc(C(=O)COC(=O)c2cnc(C)cn2)c(C)n1-c1ccc(OC(F)F)c(Cl)c1 ZINC000009284814 569519116 /nfs/dbraw/zinc/51/91/16/569519116.db2.gz PGWZVTCFKIXIMN-UHFFFAOYSA-N 0 0 449.841 4.487 50 10 IICARN CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1 ZINC000009446099 569535794 /nfs/dbraw/zinc/53/57/94/569535794.db2.gz MSBTWFQRYNHNGS-NBVRZTHBSA-N 0 0 440.546 4.093 50 10 IICARN Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009508193 569542267 /nfs/dbraw/zinc/54/22/67/569542267.db2.gz YJJMBSQVJATOSK-UHFFFAOYSA-N 0 0 433.489 4.034 50 10 IICARN CCn1cc(C(=O)N(Cc2ccco2)Cc2ccc(N(C)C)cc2)c(=O)c2ccc(C)nc21 ZINC000009514235 569543188 /nfs/dbraw/zinc/54/31/88/569543188.db2.gz LCECFSXQXFJOFU-UHFFFAOYSA-N 0 0 444.535 4.226 50 10 IICARN COc1ccc(-n2c(C)cc(CNS(=O)(=O)c3cc(Cl)ccc3OC)c2C)cc1 ZINC000009527514 569544615 /nfs/dbraw/zinc/54/46/15/569544615.db2.gz BHVYVYZOAMVZDN-UHFFFAOYSA-N 0 0 434.945 4.243 50 10 IICARN Cc1nc(S[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc(C)c1C ZINC000009544293 569545980 /nfs/dbraw/zinc/54/59/80/569545980.db2.gz MYOXCNCRBGVGKE-OAHLLOKOSA-N 0 0 431.517 4.297 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2F)N2CCc3ccccc32)cc1 ZINC000009569179 569547616 /nfs/dbraw/zinc/54/76/16/569547616.db2.gz MNDHFNAKTSVGJS-XMMPIXPASA-N 0 0 433.527 4.191 50 10 IICARN O=C(CSc1ncnc2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009580997 569549091 /nfs/dbraw/zinc/54/90/91/569549091.db2.gz JXCVTITUPWBOPA-UHFFFAOYSA-N 0 0 425.469 4.136 50 10 IICARN CN(C)c1ccc(CNC(=O)CCCN2c3ccccc3Sc3ncccc3C2=O)cc1 ZINC000009687904 569560817 /nfs/dbraw/zinc/56/08/17/569560817.db2.gz OAXQOXHRNGAKHF-UHFFFAOYSA-N 0 0 446.576 4.356 50 10 IICARN O=C(COC(=O)c1cccc2ccccc21)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009729216 569564246 /nfs/dbraw/zinc/56/42/46/569564246.db2.gz CINIROGNNNADJA-UHFFFAOYSA-N 0 0 435.435 4.411 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(NC(=O)c2cccs2)cc1 ZINC000009516591 132232581 /nfs/dbraw/zinc/23/25/81/132232581.db2.gz MRPUGJZOKVKSQF-UHFFFAOYSA-N 0 0 435.549 4.109 50 10 IICARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3ccco3)CC2)cc1 ZINC000004057489 132269227 /nfs/dbraw/zinc/26/92/27/132269227.db2.gz YALGGFXFIBVQKV-JTSKRJEESA-N 0 0 425.554 4.032 50 10 IICARN CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)N=C2SCC)cc1 ZINC000004789668 132274178 /nfs/dbraw/zinc/27/41/78/132274178.db2.gz ZMMBZRJGPMUKPH-XLNRJJMWSA-N 0 0 437.565 4.419 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cc(-c2ccncc2)nc2ccccc21 ZINC000010907083 132336633 /nfs/dbraw/zinc/33/66/33/132336633.db2.gz SXALOHCGTCZKGP-UHFFFAOYSA-N 0 0 438.531 4.406 50 10 IICARN CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1[C@@H](C)CC ZINC000012418683 521196720 /nfs/dbraw/zinc/19/67/20/521196720.db2.gz GMDAVSHOCNZABT-SFHVURJKSA-N 0 0 432.586 4.118 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(C)cc1C ZINC000020236239 521945804 /nfs/dbraw/zinc/94/58/04/521945804.db2.gz DDVLFBJXEWYUKK-SEOKDCOXSA-N 0 0 447.491 4.220 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000020236159 521947108 /nfs/dbraw/zinc/94/71/08/521947108.db2.gz RPQRHHXPDZRNHJ-MEOLDJOHSA-N 0 0 437.839 4.018 50 10 IICARN CN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1)C(=O)CC(C)(C)C ZINC000035962132 522452606 /nfs/dbraw/zinc/45/26/06/522452606.db2.gz XVWJLZORPVIPQS-HXUWFJFHSA-N 0 0 428.964 4.251 50 10 IICARN COc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1OC ZINC000015636505 523408530 /nfs/dbraw/zinc/40/85/30/523408530.db2.gz DHPLJAWCRSRBAU-XSFVSMFZSA-N 0 0 429.432 4.447 50 10 IICARN CN1CCc2cc([C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)N3CCOCC3)ccc21 ZINC000022733500 523998560 /nfs/dbraw/zinc/99/85/60/523998560.db2.gz ZMRWNHWTYSXNOR-HHHXNRCGSA-N 0 0 441.575 4.149 50 10 IICARN COc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2ccc(C(C)=O)cc2)C1=O ZINC000012380140 524323070 /nfs/dbraw/zinc/32/30/70/524323070.db2.gz YKFGVPVMKIOLLM-CPNJWEJPSA-N 0 0 440.546 4.128 50 10 IICARN COc1ccc(N2CCN(c3ccc(-c4ccc(Br)cc4)nn3)CC2)cc1 ZINC000020720549 524436063 /nfs/dbraw/zinc/43/60/63/524436063.db2.gz YESHFDRQXFDTQG-UHFFFAOYSA-N 0 0 425.330 4.241 50 10 IICARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)NC5CCCC5)cc43)CC2)cc1 ZINC000035512248 524439132 /nfs/dbraw/zinc/43/91/32/524439132.db2.gz VCPXQZWDMTUGAR-UHFFFAOYSA-N 0 0 430.552 4.242 50 10 IICARN COc1ccc(NC(=O)c2nnc(CSc3ncc(-c4ccccc4)n3C)s2)cc1 ZINC000012520530 524660352 /nfs/dbraw/zinc/66/03/52/524660352.db2.gz VVYCUGBFZBKGKY-UHFFFAOYSA-N 0 0 437.550 4.492 50 10 IICARN Cc1cccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000017135495 524799825 /nfs/dbraw/zinc/79/98/25/524799825.db2.gz UQIOKDNLAIATCS-VWLOTQADSA-N 0 0 435.593 4.143 50 10 IICARN Cc1cccn2c(=O)cc(CSc3ncc(-c4ccccc4)n3C[C@@H]3CCCO3)nc12 ZINC000021728687 525463142 /nfs/dbraw/zinc/46/31/42/525463142.db2.gz RALWIXLZFJEFRV-FQEVSTJZSA-N 0 0 432.549 4.338 50 10 IICARN O=C(NCCN1CCOCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000020902531 526320751 /nfs/dbraw/zinc/32/07/51/526320751.db2.gz NCSITOWUBGSRGN-UHFFFAOYSA-N 0 0 443.591 4.475 50 10 IICARN [O-]c1ccc2c(-c3cc(F)c(F)c(F)c3)noc2c1C[NH+]1CCN(c2ccccn2)CC1 ZINC000041585933 526352674 /nfs/dbraw/zinc/35/26/74/526352674.db2.gz CGENBQYXOQTQEK-UHFFFAOYSA-N 0 0 440.425 4.335 50 10 IICARN CN1CCN(c2cc(N3CCc4ccccc43)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009612345 536420262 /nfs/dbraw/zinc/42/02/62/536420262.db2.gz WFXHPGXYMDYRTR-UHFFFAOYSA-N 0 0 436.515 4.485 50 10 IICARN COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)c(Cl)c3)CC2)cc1 ZINC000008583095 536704007 /nfs/dbraw/zinc/70/40/07/536704007.db2.gz YNKKQUQAQLKYEX-UHFFFAOYSA-N 0 0 434.931 4.113 50 10 IICARN COC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000000938453 555586276 /nfs/dbraw/zinc/58/62/76/555586276.db2.gz SBKQAXUBRATXQE-ZBEGNZNMSA-N 0 0 430.551 4.101 50 10 IICARN COC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000000938455 555586467 /nfs/dbraw/zinc/58/64/67/555586467.db2.gz SBKQAXUBRATXQE-MEDUHNTESA-N 0 0 430.551 4.101 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1 ZINC000001149166 555655560 /nfs/dbraw/zinc/65/55/60/555655560.db2.gz FQOQXFLHXROERE-ZDLGFXPLSA-N 0 0 445.338 4.443 50 10 IICARN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1F ZINC000008815780 556217032 /nfs/dbraw/zinc/21/70/32/556217032.db2.gz BAXRLUHLDCRVCH-FYJGNVAPSA-N 0 0 446.482 4.073 50 10 IICARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)c1C ZINC000013811215 556312546 /nfs/dbraw/zinc/31/25/46/556312546.db2.gz DQIVLLOVUOIWJI-HYEKDMSNSA-N 0 0 437.481 4.178 50 10 IICARN Cc1ccc(OCCOCCOc2cccc(/C=C3/SC(=S)N(C)C3=O)c2)cc1 ZINC000013896510 556329580 /nfs/dbraw/zinc/32/95/80/556329580.db2.gz AJDBFUVRFSRPAU-HMMYKYKNSA-N 0 0 429.563 4.300 50 10 IICARN Cc1cc(C(=O)CSc2nnc(C)c(C)c2C(N)=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000032831827 556417240 /nfs/dbraw/zinc/41/72/40/556417240.db2.gz LVUOVELLXXBACV-UHFFFAOYSA-N 0 0 446.935 4.367 50 10 IICARN CCOc1cc(OCC)c(/C=C2\SC(=S)N(CCOC)C2=O)cc1Br ZINC000015010758 556483128 /nfs/dbraw/zinc/48/31/28/556483128.db2.gz SEBWHCGCZUKAPP-DHDCSXOGSA-N 0 0 446.388 4.094 50 10 IICARN CN1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)SC1=S ZINC000015011991 556483545 /nfs/dbraw/zinc/48/35/45/556483545.db2.gz PWBOKXMTBLQPBL-MDWZMJQESA-N 0 0 427.288 4.382 50 10 IICARN CC(C)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCC[C@H]3CCO)C2=O)cc1 ZINC000013573853 556524415 /nfs/dbraw/zinc/52/44/15/556524415.db2.gz QEUNXIXALCYEBK-RVPSJEOCSA-N 0 0 446.638 4.165 50 10 IICARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1ccc(OC)cc1 ZINC000015857180 556557976 /nfs/dbraw/zinc/55/79/76/556557976.db2.gz UNRWXLDLUFTYNM-XSFVSMFZSA-N 0 0 445.562 4.431 50 10 IICARN CC(=O)[C@@H]1[C@H](c2cccnc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccc(C)cc3N21 ZINC000016001004 556572806 /nfs/dbraw/zinc/57/28/06/556572806.db2.gz OFCMPHRWWYSXAE-CCDWMCETSA-N 0 0 434.495 4.412 50 10 IICARN Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2O)n1C[C@H]1CCCO1 ZINC000055073500 556733440 /nfs/dbraw/zinc/73/34/40/556733440.db2.gz GYIRHAQKVGHMAY-OAQYLSRUSA-N 0 0 438.597 4.395 50 10 IICARN Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2N=C(COc3ccccc3C)SC2=NC1=O ZINC000004662477 556859769 /nfs/dbraw/zinc/85/97/69/556859769.db2.gz IYUMQMJOKUDFEL-NUIIPWOLSA-N 0 0 429.505 4.483 50 10 IICARN CCN(CC)c1ccc([C@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000019927042 556945291 /nfs/dbraw/zinc/94/52/91/556945291.db2.gz MJSXLZIHHJRQNB-XMMPIXPASA-N 0 0 436.581 4.109 50 10 IICARN Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 ZINC000033299302 557077694 /nfs/dbraw/zinc/07/76/94/557077694.db2.gz POHIKHLTUOXPKV-UHFFFAOYSA-N 0 0 445.488 4.275 50 10 IICARN Cc1ccccc1N1Oc2c(O)n(-c3ccccc3)c(O)c2[C@@H]1c1ccc(N(C)C)cc1 ZINC000169616066 557207886 /nfs/dbraw/zinc/20/78/86/557207886.db2.gz GLPRDMNJRZUXOQ-SGNDLWITSA-N 0 0 427.504 4.112 50 10 IICARN Oc1c(Br)cc(Br)cc1C1=NNC(c2ccncc2)=CS1 ZINC000025560535 557214665 /nfs/dbraw/zinc/21/46/65/557214665.db2.gz UEXVDMDNWNYAKS-UHFFFAOYSA-N 0 0 427.121 4.309 50 10 IICARN O=C(CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)N1CCC(c2ccccc2)=N1 ZINC000011642182 557219101 /nfs/dbraw/zinc/21/91/01/557219101.db2.gz WZAXLAOFCIMCKB-OAQYLSRUSA-N 0 0 446.576 4.458 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@@H](C(=O)NCc4cccc(F)c4)[C@@H]3C2)cc1 ZINC000104914870 557464700 /nfs/dbraw/zinc/46/47/00/557464700.db2.gz IVXDRHJUAOJLMH-RSXGOPAZSA-N 0 0 445.538 4.018 50 10 IICARN Cn1c2nc3c(c(-c4ccc(-c5ccccc5)cc4)c2c(=O)n(C)c1=O)C(=O)c1ccccc1-3 ZINC000044974132 557542267 /nfs/dbraw/zinc/54/22/67/557542267.db2.gz VEGXPSBYKPYEAL-UHFFFAOYSA-N 0 0 445.478 4.178 50 10 IICARN CC(=O)N1CCN(c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000225528110 557736814 /nfs/dbraw/zinc/73/68/14/557736814.db2.gz KKZJCBHQNUSYPY-PMACEKPBSA-N 0 0 446.378 4.082 50 10 IICARN Cc1cc(C(=O)COC(=O)c2ccc(O)cc2O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000013118071 562984555 /nfs/dbraw/zinc/98/45/55/562984555.db2.gz WPJHSZHAINKIHI-UHFFFAOYSA-N 0 0 431.391 4.146 50 10 IICARN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1-c1ccccc1 ZINC000003347732 568746690 /nfs/dbraw/zinc/74/66/90/568746690.db2.gz FAMGFVVNTLXTDW-AREMUKBSSA-N 0 0 427.504 4.060 50 10 IICARN Cc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000026417460 568877418 /nfs/dbraw/zinc/87/74/18/568877418.db2.gz YZFJRPOYUPOQNB-UHFFFAOYSA-N 0 0 435.597 4.317 50 10 IICARN CCCOC(=O)CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S ZINC000001809392 568909104 /nfs/dbraw/zinc/90/91/04/568909104.db2.gz CQEXFBAMLFDPRG-UYRXBGFRSA-N 0 0 427.547 4.420 50 10 IICARN O=C(C1=CN(c2cccc(C(F)(F)F)c2)c2cc(F)ccc2S1(=O)=O)N1CCCC1 ZINC000065096283 569104095 /nfs/dbraw/zinc/10/40/95/569104095.db2.gz FSKBDUAJSGPBMT-UHFFFAOYSA-N 0 0 440.418 4.234 50 10 IICARN CCn1nccc1-c1csc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)c1 ZINC000065112470 569108018 /nfs/dbraw/zinc/10/80/18/569108018.db2.gz SDNQWCQDLYCRAS-UHFFFAOYSA-N 0 0 430.599 4.100 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@H](c1ccccc1O)N2 ZINC000065297908 569131795 /nfs/dbraw/zinc/13/17/95/569131795.db2.gz OUBNMWSWVYDQIG-JOCHJYFZSA-N 0 0 437.540 4.263 50 10 biogenic IICARN CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 ZINC000065298018 569131848 /nfs/dbraw/zinc/13/18/48/569131848.db2.gz MUXHXDRZGNEOFO-JOCHJYFZSA-N 0 0 441.959 4.307 50 10 biogenic IICARN O=C(c1cc2c(cccc2Br)[nH]1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000170630629 569148745 /nfs/dbraw/zinc/14/87/45/569148745.db2.gz LSIDZVZAGVRPOR-OAHLLOKOSA-N 0 0 429.314 4.457 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914016 569165913 /nfs/dbraw/zinc/16/59/13/569165913.db2.gz XBNSLFVFRZTRAM-SANMLTNESA-N 0 0 434.628 4.312 50 10 IICARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000027532431 569266656 /nfs/dbraw/zinc/26/66/56/569266656.db2.gz XNYVXYDLRJJISX-UHFFFAOYSA-N 0 0 437.304 4.336 50 10 IICARN COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)cc1 ZINC000020071064 569333519 /nfs/dbraw/zinc/33/35/19/569333519.db2.gz JLBGWTJPMBEFJB-HYBUGGRVSA-N 0 0 430.460 4.430 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000020235873 569357224 /nfs/dbraw/zinc/35/72/24/569357224.db2.gz HIZPIQIRGPMIMZ-ZIJAOZNWSA-N 0 0 447.491 4.220 50 10 IICARN O=C(NCCc1ccc(O)c(O)c1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000095360833 569362309 /nfs/dbraw/zinc/36/23/09/569362309.db2.gz FGGXXQXRROARCX-UHFFFAOYSA-N 0 0 428.828 4.424 50 10 IICARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000002632121 569412543 /nfs/dbraw/zinc/41/25/43/569412543.db2.gz XNOGELSPCRQMKD-UHFFFAOYSA-N 0 0 440.471 4.395 50 10 IICARN COc1ccc(N2CCN(Cc3cc(=O)c(OCc4ccc(Cl)cc4)co3)CC2)cc1 ZINC000056949964 569428457 /nfs/dbraw/zinc/42/84/57/569428457.db2.gz JEANBLYHDIZLAG-UHFFFAOYSA-N 0 0 440.927 4.203 50 10 IICARN O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2cccc3cccnc32)c([N+](=O)[O-])c1 ZINC000003073040 569439859 /nfs/dbraw/zinc/43/98/59/569439859.db2.gz BWDHGGKSGYFGSI-UHFFFAOYSA-N 0 0 436.474 4.049 50 10 IICARN COc1ccc(C(=O)N2CCN(C(=O)c3cc(C)ccc3-n3c(C)ccc3C)CC2)cc1 ZINC000058014410 569444976 /nfs/dbraw/zinc/44/49/76/569444976.db2.gz BXIICVSVBUXTKA-UHFFFAOYSA-N 0 0 431.536 4.009 50 10 IICARN CN(C)c1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)C2=Cc3ccccc3CC2)cc1 ZINC000008026672 569462083 /nfs/dbraw/zinc/46/20/83/569462083.db2.gz CFORLPRMCZHYCA-HSZRJFAPSA-N 0 0 426.582 4.051 50 10 IICARN COC(=O)c1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000008856291 569479814 /nfs/dbraw/zinc/47/98/14/569479814.db2.gz KVSGULIWADGJLQ-QNGOZBTKSA-N 0 0 427.416 4.216 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)cc4OC)c3C)C2=N)S1 ZINC000009293431 569520247 /nfs/dbraw/zinc/52/02/47/569520247.db2.gz JNTLGLFVOBDRKY-RCOXNWNUSA-N 0 0 437.525 4.141 50 10 IICARN COc1cc(OC)c(-n2c(C)cc(/C=C3\C(=N)N4N=CSC4=NC3=O)c2C)cc1Cl ZINC000009307790 569521427 /nfs/dbraw/zinc/52/14/27/569521427.db2.gz MUJCKHJCMHKQFZ-ZVJWHDCISA-N 0 0 443.916 4.014 50 10 IICARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4OC)c3C)C2=N)S1 ZINC000009309804 569521631 /nfs/dbraw/zinc/52/16/31/569521631.db2.gz NTQUGQBBQHRFBW-AZAZKDLZSA-N 0 0 439.566 4.433 50 10 IICARN C[C@@H](C(=O)Nc1ccc2oc(=O)ccc2c1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009348711 569524572 /nfs/dbraw/zinc/52/45/72/569524572.db2.gz JHZHTICGCAJFBX-OKHBPPCESA-N 0 0 442.543 4.083 50 10 IICARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCC(c1ccccc1)c1ccccc1 ZINC000009429728 569533729 /nfs/dbraw/zinc/53/37/29/569533729.db2.gz PNXOTQRSCNHGCD-UHFFFAOYSA-N 0 0 429.472 4.003 50 10 IICARN CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S1 ZINC000009434527 569534691 /nfs/dbraw/zinc/53/46/91/569534691.db2.gz OCARPJBRKXSVJT-YVLHZVERSA-N 0 0 431.311 4.135 50 10 IICARN CCSc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1 ZINC000009544905 569546016 /nfs/dbraw/zinc/54/60/16/569546016.db2.gz SOMGGDJDZCGTKX-UHFFFAOYSA-N 0 0 441.559 4.156 50 10 IICARN COc1cccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1 ZINC000009569182 569547572 /nfs/dbraw/zinc/54/75/72/569547572.db2.gz IISMJTCUTFAGEW-AREMUKBSSA-N 0 0 445.563 4.060 50 10 IICARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000009633774 569554331 /nfs/dbraw/zinc/55/43/31/569554331.db2.gz OGPPZRWLCROHRX-IBGZPJMESA-N 0 0 435.549 4.314 50 10 IICARN COCCNc1cc(N(CCO)Cc2ccccc2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009642178 569555775 /nfs/dbraw/zinc/55/57/75/569555775.db2.gz WQVJPSMOLVFEFA-UHFFFAOYSA-N 0 0 443.503 4.096 50 10 IICARN N=C1/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N=C2SC=NN21 ZINC000009659469 569556643 /nfs/dbraw/zinc/55/66/43/569556643.db2.gz HYRZFFUPWPPPJE-TVJXHFOGSA-N 0 0 441.310 4.277 50 10 IICARN O=C(COC(=O)c1c(F)cccc1Cl)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009666515 569557744 /nfs/dbraw/zinc/55/77/44/569557744.db2.gz WNDXJBLPZNDREZ-UHFFFAOYSA-N 0 0 437.810 4.050 50 10 IICARN COc1ccccc1N1C(=O)C(=Cc2cccs2)C(=O)N(c2ccccc2OC)C1=O ZINC000002391976 132253517 /nfs/dbraw/zinc/25/35/17/132253517.db2.gz JKHYIOIQNBBAIT-UHFFFAOYSA-N 0 0 434.473 4.349 50 10 IICARN Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000008451353 132282330 /nfs/dbraw/zinc/28/23/30/132282330.db2.gz RBXVTBRREZJBBJ-HYARGMPZSA-N 0 0 444.560 4.444 50 10 IICARN Cc1nc(COc2ccc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)cc2)cs1 ZINC000009953688 132332750 /nfs/dbraw/zinc/33/27/50/132332750.db2.gz MFKSHIMBIFJSQR-UHFFFAOYSA-N 0 0 437.565 4.139 50 10 IICARN Cc1cc(C(=O)Nc2cc3c(cc2Br)OCCO3)c(C)n1-c1ccccn1 ZINC000023193457 524164028 /nfs/dbraw/zinc/16/40/28/524164028.db2.gz XQACDEXHCLFNOW-UHFFFAOYSA-N 0 0 428.286 4.275 50 10 IICARN COc1ccc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000016215604 524406801 /nfs/dbraw/zinc/40/68/01/524406801.db2.gz WAZNQJUPJTZAGQ-UHFFFAOYSA-N 0 0 431.492 4.084 50 10 IICARN C[C@H](NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000033579022 524965826 /nfs/dbraw/zinc/96/58/26/524965826.db2.gz STNWZCBMXLTUKG-AWEZNQCLSA-N 0 0 447.874 4.150 50 10 IICARN CS(=O)(=O)Oc1ccc(Cl)cc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000022309587 525231663 /nfs/dbraw/zinc/23/16/63/525231663.db2.gz HAJWXDGQIANWNQ-YBEGLDIGSA-N 0 0 439.967 4.080 50 10 IICARN O=C(c1cccc([N+](=O)[O-])c1)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC000016399778 526778837 /nfs/dbraw/zinc/77/88/37/526778837.db2.gz FESUJVSJRMGSNQ-RIYZIHGNSA-N 0 0 449.307 4.399 50 10 IICARN O=C(COc1ncnc2ccccc21)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000012587485 527003255 /nfs/dbraw/zinc/00/32/55/527003255.db2.gz WFNMHRMECQQRTD-UHFFFAOYSA-N 0 0 443.846 4.076 50 10 IICARN COc1ccc(N2C(=O)CN(c3c(C)cccc3C)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009129584 536660634 /nfs/dbraw/zinc/66/06/34/536660634.db2.gz VQVGXPILKJTVKX-AREMUKBSSA-N 0 0 443.547 4.499 50 10 IICARN COc1ccc(N2CCN(c3nc(C)c4c(n3)C[C@@H](c3ccc(F)cc3)CC4=O)CC2)cc1 ZINC000009129514 536702402 /nfs/dbraw/zinc/70/24/02/536702402.db2.gz ZJMYLMLWZOXKKY-LJQANCHMSA-N 0 0 446.526 4.172 50 10 IICARN COc1ccc([C@H](C[N+](=O)[O-])C2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1OC ZINC000000727440 555551972 /nfs/dbraw/zinc/55/19/72/555551972.db2.gz ZLUBCJZABUFRFM-FQEVSTJZSA-N 0 0 431.444 4.081 50 10 IICARN Cc1ccc(COc2ccc3ccccc3c2C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 ZINC000001150906 555656409 /nfs/dbraw/zinc/65/64/09/555656409.db2.gz YZCVYZPDOCQNAR-UHFFFAOYSA-N 0 0 430.529 4.326 50 10 IICARN CCOc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)ccc1O ZINC000004644090 556004902 /nfs/dbraw/zinc/00/49/02/556004902.db2.gz MKTVWZWTXRBAGV-MHWRWJLKSA-N 0 0 448.260 4.202 50 10 IICARN Cc1ccc(OCCOc2ccc(/C=C3\C(=N)N4N=CSC4=NC3=O)cc2Cl)cc1 ZINC000008411289 556167068 /nfs/dbraw/zinc/16/70/68/556167068.db2.gz OSINYSXDFMWGJE-ONVPTEKUSA-N 0 0 440.912 4.355 50 10 IICARN Cc1[nH]c2ccccc2c1/C=C/c1nc2ccc(I)cc2c(=O)n1C ZINC000009348272 556284053 /nfs/dbraw/zinc/28/40/53/556284053.db2.gz HFEVXMSLGWEKPW-CSKARUKUSA-N 0 0 441.272 4.498 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4)cc3)C2=N)S1 ZINC000013893745 556327849 /nfs/dbraw/zinc/32/78/49/556327849.db2.gz DHQLOORBHTZDEL-ANDFITQPSA-N 0 0 434.521 4.482 50 10 IICARN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000013897913 556330256 /nfs/dbraw/zinc/33/02/56/556330256.db2.gz XWMZUBFJXUDDHJ-MFOYZWKCSA-N 0 0 434.876 4.173 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4c(C)cccc4C)cc3)C2=N)S1 ZINC000013941794 556338721 /nfs/dbraw/zinc/33/87/21/556338721.db2.gz NJNCHZDYTLXWBG-YNUQAMOLSA-N 0 0 434.521 4.400 50 10 IICARN Cc1cc(C(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c(C)n1-c1ccc(C)cc1 ZINC000013062747 556451076 /nfs/dbraw/zinc/45/10/76/556451076.db2.gz NBPWXSJEKJHVAU-IBGZPJMESA-N 0 0 432.520 4.255 50 10 IICARN Cc1cc(C(=O)CSc2nc(O)cc(=O)n2CC(C)C)c(C)n1-c1ccc(C)cc1 ZINC000013063439 556452037 /nfs/dbraw/zinc/45/20/37/556452037.db2.gz WWZJVQZTBFWCFP-UHFFFAOYSA-N 0 0 425.554 4.296 50 10 IICARN COc1cccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)c1 ZINC000013095406 556456223 /nfs/dbraw/zinc/45/62/23/556456223.db2.gz LILMEYPYNGRKSS-AREMUKBSSA-N 0 0 445.519 4.061 50 10 IICARN COc1ccc(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000013370635 556503482 /nfs/dbraw/zinc/50/34/82/556503482.db2.gz VZJNQUOZSKJUQC-DEDYPNTBSA-N 0 0 445.562 4.165 50 10 IICARN CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2O)n1 ZINC000000653975 557130005 /nfs/dbraw/zinc/13/00/05/557130005.db2.gz JXQSFMVBCMBABC-QGZVFWFLSA-N 0 0 439.859 4.162 50 10 IICARN Cc1cc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000011482503 557152790 /nfs/dbraw/zinc/15/27/90/557152790.db2.gz VBFGORKTKXLVMI-UHFFFAOYSA-N 0 0 431.444 4.499 50 10 IICARN O=C1/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)SC(=S)N1Cc1ccccc1 ZINC000011565617 557200245 /nfs/dbraw/zinc/20/02/45/557200245.db2.gz UFIPKQNWSFZCSH-FOCLMDBBSA-N 0 0 442.612 4.319 50 10 IICARN CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(C(=O)OCC)c1C ZINC000100207838 557247466 /nfs/dbraw/zinc/24/74/66/557247466.db2.gz DFQCVHUBOKWECB-FOWTUZBSSA-N 0 0 441.509 4.128 50 10 IICARN CC(=O)N1[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)CS[C@H]1c1ccccc1O ZINC000027118087 557257196 /nfs/dbraw/zinc/25/71/96/557257196.db2.gz FJSDNEAOAGLFTO-XLIONFOSSA-N 0 0 439.364 4.020 50 10 IICARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=CNCc2ccc(F)cc2)cc1 ZINC000100854117 557277270 /nfs/dbraw/zinc/27/72/70/557277270.db2.gz WXXNAQJFSCZWHF-JCMHNJIXSA-N 0 0 446.438 4.167 50 10 IICARN COc1ccc(N2CCN(c3ccc(-c4nc(-c5ccc(Cl)cc5)no4)nn3)CC2)cc1 ZINC000046913718 557513341 /nfs/dbraw/zinc/51/33/41/557513341.db2.gz KOBABJQPSVHFSE-UHFFFAOYSA-N 0 0 448.914 4.182 50 10 IICARN CCN1C(=O)C(=C/C=C/C2=C3N(CCC2)c2ccccc2C3(C)C)C(=O)N(CC)C1=S ZINC000685944317 557839027 /nfs/dbraw/zinc/83/90/27/557839027.db2.gz CVFYDBZPVYXUDQ-PKNBQFBNSA-N 0 0 435.593 4.310 50 10 IICARN COc1cc(/C=C2\SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)ccc1O ZINC000001851900 562924920 /nfs/dbraw/zinc/92/49/20/562924920.db2.gz XKJVVZRFJQINFN-NDENLUEZSA-N 0 0 443.956 4.155 50 10 IICARN Cc1cc(C)c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1 ZINC000008691243 562963464 /nfs/dbraw/zinc/96/34/64/562963464.db2.gz PGAQIQGSIYXCOM-UHFFFAOYSA-N 0 0 427.456 4.183 50 10 IICARN O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CCCC[C@H]1c1cccnc1 ZINC000008995764 562966496 /nfs/dbraw/zinc/96/64/96/562966496.db2.gz BPOLYMDTYKKTPM-IZILLXMLSA-N 0 0 441.553 4.176 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OC ZINC000001830850 568741778 /nfs/dbraw/zinc/74/17/78/568741778.db2.gz LSLJLZVDGWOICW-BOPFTXTBSA-N 0 0 448.953 4.294 50 10 IICARN COc1ccc(N2CCN(c3ncccc3-c3nc(-c4ccc(C)cc4)no3)CC2)cc1 ZINC000015669979 568802158 /nfs/dbraw/zinc/80/21/58/568802158.db2.gz AISLFSBCNCPYAT-UHFFFAOYSA-N 0 0 427.508 4.442 50 10 IICARN CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)c3c(OC(=O)OCc4ccccc4)ccc(O)c3C(=O)[C@H]12 ZINC000252428157 568919699 /nfs/dbraw/zinc/91/96/99/568919699.db2.gz RHXQREPTELGYAS-BRBRRYBQSA-N 0 0 434.444 4.084 50 10 IICARN CC[NH+](CC)Cc1c2c3ccnc4c3n(c2ccc1[O-])c(=O)c1c4ccc(OC)c1OC ZINC000008792339 568927157 /nfs/dbraw/zinc/92/71/57/568927157.db2.gz RFCSBBBTTUECSD-UHFFFAOYSA-N 0 0 431.492 4.157 50 10 biogenic IICARN COc1ccc(-c2nc(-c3ccc(C(=O)NCc4ccc(N(C)C)cc4)s3)no2)cc1 ZINC000065062908 569097449 /nfs/dbraw/zinc/09/74/49/569097449.db2.gz NMIGRFXTXQJKBL-UHFFFAOYSA-N 0 0 434.521 4.470 50 10 IICARN CN(C)c1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1 ZINC000065136477 569110256 /nfs/dbraw/zinc/11/02/56/569110256.db2.gz KWMNSUZGOHDREV-LJQANCHMSA-N 0 0 426.536 4.232 50 10 IICARN CN(C)c1ccc(CNC(=O)Cc2c3[nH]cccc-3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC000065307568 569132385 /nfs/dbraw/zinc/13/23/85/569132385.db2.gz AOHISTNLXQPTST-NRFANRHFSA-N 0 0 434.927 4.209 50 10 IICARN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2F)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914627 569166078 /nfs/dbraw/zinc/16/60/78/569166078.db2.gz KANDMHWDSVDKMA-AREMUKBSSA-N 0 0 446.570 4.185 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2cccc(F)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914531 569166127 /nfs/dbraw/zinc/16/61/27/569166127.db2.gz NAUMKODRWOXYRW-SANMLTNESA-N 0 0 446.570 4.185 50 10 IICARN CCCCOc1ccc(-c2nc3sc(=Cc4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1 ZINC000252675082 569210254 /nfs/dbraw/zinc/21/02/54/569210254.db2.gz SWKKUMHGKVWUBL-UHFFFAOYSA-N 0 0 448.592 4.391 50 10 IICARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NCC(C)C)nc12 ZINC000002251680 569214167 /nfs/dbraw/zinc/21/41/67/569214167.db2.gz DSBIQHBFNAOKTR-BOPFTXTBSA-N 0 0 442.610 4.215 50 10 IICARN CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)c(OCC)c1 ZINC000002252832 569215026 /nfs/dbraw/zinc/21/50/26/569215026.db2.gz BOJJLOVEJJCFMF-PDGQHHTCSA-N 0 0 428.535 4.030 50 10 IICARN CC(=O)N1c2ccccc2C(=C2SC(Nc3ccc(Cl)cc3Cl)=NC2=O)C1=O ZINC000002295558 569268174 /nfs/dbraw/zinc/26/81/74/569268174.db2.gz QVZBFBXUKRTWES-NXVVXOECSA-N 0 0 432.288 4.339 50 10 IICARN Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002426322 569302491 /nfs/dbraw/zinc/30/24/91/569302491.db2.gz ZEDQTTUFTKCJJC-YVLHZVERSA-N 0 0 427.938 4.378 50 10 IICARN CCN(CC)c1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000020057517 569332848 /nfs/dbraw/zinc/33/28/48/569332848.db2.gz RAMAIAWJSLEKAH-PTGBLXJZSA-N 0 0 434.609 4.321 50 10 IICARN COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)cc1 ZINC000020071062 569333563 /nfs/dbraw/zinc/33/35/63/569333563.db2.gz JLBGWTJPMBEFJB-YKSBVNFPSA-N 0 0 430.460 4.430 50 10 IICARN Oc1ccccc1CN(C[C@H]1CCCO1)c1cc(C(F)(F)F)nc(-c2cccnc2)n1 ZINC000095446143 569367333 /nfs/dbraw/zinc/36/73/33/569367333.db2.gz ZWWKLMGERZIEPU-QGZVFWFLSA-N 0 0 430.430 4.449 50 10 IICARN COc1ccc(-n2c(C)cc(/C=C3/SC(=N)N(c4nnc(C)s4)C3=O)c2C)cc1 ZINC000096568895 569401413 /nfs/dbraw/zinc/40/14/13/569401413.db2.gz BFRCOVMUEAVGIQ-CZXUSHBOSA-N 0 0 425.539 4.318 50 10 IICARN COC(=O)[C@H]1[C@H]2c3ccccc3-c3ccccc3[C@H]2[C@@H](C(=O)OC)N1c1ccc(OC)cc1 ZINC000096594105 569402145 /nfs/dbraw/zinc/40/21/45/569402145.db2.gz ORZIQFXIFXKVQS-UCDDGIFISA-N 0 0 443.499 4.146 50 10 IICARN O=C1NC(=S)S/C1=C/c1cc(Br)ccc1OCCOc1ccccc1 ZINC000002997469 569435054 /nfs/dbraw/zinc/43/50/54/569435054.db2.gz CLZSULVOOXBMPC-LFIBNONCSA-N 0 0 436.352 4.396 50 10 IICARN CCOC(=O)c1ccccc1NCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000008426827 569464146 /nfs/dbraw/zinc/46/41/46/569464146.db2.gz FOQVWSCHUZBFGN-GZTJUZNOSA-N 0 0 443.506 4.042 50 10 IICARN COc1ccc(N2CCN([C@@H](CNC(=O)Nc3cccs3)c3ccco3)CC2)cc1 ZINC000038619886 569464899 /nfs/dbraw/zinc/46/48/99/569464899.db2.gz JGBADHDQEGKBFT-IBGZPJMESA-N 0 0 426.542 4.035 50 10 IICARN O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccc(Cl)cc1Cl ZINC000008870263 569480519 /nfs/dbraw/zinc/48/05/19/569480519.db2.gz VQORZZSDACWMBW-ZSOIEALJSA-N 0 0 449.344 4.416 50 10 IICARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000009065577 569499690 /nfs/dbraw/zinc/49/96/90/569499690.db2.gz LXHNPGGIZRPTPA-ZIRJYKHSSA-N 0 0 435.343 4.036 50 10 IICARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000009075882 569500212 /nfs/dbraw/zinc/50/02/12/569500212.db2.gz IHPZFENKKAZOAP-YMGXUNRSSA-N 0 0 425.491 4.087 50 10 IICARN CCCCC(=O)c1c(NC=C2C(=O)NC(=S)NC2=O)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000040476950 569506632 /nfs/dbraw/zinc/50/66/32/569506632.db2.gz JMKUTAVSNLTLJD-LBPRGKRZSA-N 0 0 447.626 4.099 50 10 IICARN C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000009140432 569507269 /nfs/dbraw/zinc/50/72/69/569507269.db2.gz RWKCDFSFHRZMCB-KBPBESRZSA-N 0 0 439.895 4.062 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000009308947 569521583 /nfs/dbraw/zinc/52/15/83/569521583.db2.gz QRZYTDNPNAAMJK-JNTYBJLZSA-N 0 0 433.468 4.494 50 10 IICARN C[C@H](C(=O)N1CCCC[C@@H]1c1cccnc1)N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000009348331 569524445 /nfs/dbraw/zinc/52/44/45/569524445.db2.gz JOYYRXNCKHUNDT-SSPMVUGISA-N 0 0 427.551 4.018 50 10 IICARN CN1c2ccccc2C(=O)N(Cc2ccco2)[C@H]1c1cc(O)cc(Br)c1O ZINC000070020137 569528798 /nfs/dbraw/zinc/52/87/98/569528798.db2.gz PLUAULKHCSKRLY-IBGZPJMESA-N 0 0 429.270 4.244 50 10 IICARN CCOC(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000009424294 569533063 /nfs/dbraw/zinc/53/30/63/569533063.db2.gz QFWYLEYRXUFTBP-ZRBLBEILSA-N 0 0 439.467 4.276 50 10 IICARN COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000002898633 132258426 /nfs/dbraw/zinc/25/84/26/132258426.db2.gz LEZAIJNBPRUQDX-UHFFFAOYSA-N 0 0 428.444 4.287 50 10 IICARN O=C1Nc2ccccc2/C1=C/c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000008857385 132296470 /nfs/dbraw/zinc/29/64/70/132296470.db2.gz BAYQPEJHCWBBGE-PGMHBOJBSA-N 0 0 426.476 4.414 50 10 IICARN CCN1CCN(c2cc(NCc3ccco3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641974 132324498 /nfs/dbraw/zinc/32/44/98/132324498.db2.gz CQCGCGJUDDNTNS-UHFFFAOYSA-N 0 0 428.492 4.386 50 10 IICARN CCOC(=O)CCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](c1ccccc1)C2 ZINC000022672100 520625317 /nfs/dbraw/zinc/62/53/17/520625317.db2.gz ONJBQSAYYJAURP-INIZCTEOSA-N 0 0 429.538 4.479 50 10 IICARN CN(C)c1ccc(CN(C)C(=O)COC(=O)c2ccc(SC(F)(F)F)cc2)cc1 ZINC000021627903 522166805 /nfs/dbraw/zinc/16/68/05/522166805.db2.gz CJEYKUUFKFLIBV-UHFFFAOYSA-N 0 0 426.460 4.180 50 10 IICARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)C2=C(c3ccccc3)SCCO2)cc1 ZINC000012324370 522174313 /nfs/dbraw/zinc/17/43/13/522174313.db2.gz TYRIYABKLQBPBX-QFIPXVFZSA-N 0 0 438.593 4.392 50 10 IICARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000012445269 522865752 /nfs/dbraw/zinc/86/57/52/522865752.db2.gz LVPSZOMDFNQDOC-BHMTVCBESA-N 0 0 438.499 4.085 50 10 IICARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000012445267 522866339 /nfs/dbraw/zinc/86/63/39/522866339.db2.gz LVPSZOMDFNQDOC-OKIKLVOASA-N 0 0 438.499 4.085 50 10 IICARN COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCN(c3ccc(OC)cc3)C2)cc1 ZINC000012420419 523756214 /nfs/dbraw/zinc/75/62/14/523756214.db2.gz ZCNSGNZUSVAMQQ-UHFFFAOYSA-N 0 0 428.492 4.326 50 10 IICARN COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3cccc(Cl)c3)C4)CC2)cc1 ZINC000021640103 524437856 /nfs/dbraw/zinc/43/78/56/524437856.db2.gz UHIJPOOOPCAKNN-UHFFFAOYSA-N 0 0 449.986 4.024 50 10 IICARN Cc1ccc(OCCOCCOc2ccccc2/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000012285477 525425372 /nfs/dbraw/zinc/42/53/72/525425372.db2.gz JOGTZLCBQVBMQX-HMMYKYKNSA-N 0 0 429.563 4.300 50 10 IICARN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(C)c1 ZINC000021755244 525574519 /nfs/dbraw/zinc/57/45/19/525574519.db2.gz GXMRPBMRRJIBMJ-VWLOTQADSA-N 0 0 449.620 4.452 50 10 IICARN Cc1ccc2[nH]c(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)nc2c1 ZINC000012462620 526254537 /nfs/dbraw/zinc/25/45/37/526254537.db2.gz LTKHCGGYPGQADG-UHFFFAOYSA-N 0 0 427.485 4.378 50 10 IICARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccccc1[N+](=O)[O-] ZINC000012276141 526475470 /nfs/dbraw/zinc/47/54/70/526475470.db2.gz MIEXUTLDBYZAGH-WJDWOHSUSA-N 0 0 447.925 4.478 50 10 IICARN O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000015799724 527223157 /nfs/dbraw/zinc/22/31/57/527223157.db2.gz DDAZRHOPEOZLFC-UHFFFAOYSA-N 0 0 434.904 4.171 50 10 IICARN NS(=O)(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@@H]1CC=C[C@@H]21 ZINC000239302902 527306428 /nfs/dbraw/zinc/30/64/28/527306428.db2.gz FUJFNZKSUFSRDU-BJTMNOAGSA-N 0 0 449.532 4.137 50 10 IICARN COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000000634422 555516365 /nfs/dbraw/zinc/51/63/65/555516365.db2.gz OTDOCSPQISGAHM-WQRHYEAKSA-N 0 0 428.282 4.335 50 10 IICARN COC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)c2C)cc1 ZINC000000660762 555526765 /nfs/dbraw/zinc/52/67/65/555526765.db2.gz RIWYEYBKNLEYID-LPYMAVHISA-N 0 0 447.466 4.113 50 10 IICARN COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1OC ZINC000000721112 555550258 /nfs/dbraw/zinc/55/02/58/555550258.db2.gz OQUKXIHLWYORRF-UHFFFAOYSA-N 0 0 430.334 4.322 50 10 IICARN COc1ccc(CCN2C(=O)/C(=C/c3cccc(OC)c3OC)SC2=S)cc1OC ZINC000001045066 555610950 /nfs/dbraw/zinc/61/09/50/555610950.db2.gz JQQSBESBXCQRQF-UYRXBGFRSA-N 0 0 445.562 4.165 50 10 IICARN CC[C@@H](C)Oc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccc(OC)cc2)C1=O ZINC000001417326 555695360 /nfs/dbraw/zinc/69/53/60/555695360.db2.gz SMZFDYCPGXNEMF-NFECSFHCSA-N 0 0 442.562 4.419 50 10 IICARN COCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3Cl)C2=O)SC1=S ZINC000002672160 555797524 /nfs/dbraw/zinc/79/75/24/555797524.db2.gz NLQHLSJVCWZJDF-ZCXUNETKSA-N 0 0 444.965 4.105 50 10 IICARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000004410608 555993334 /nfs/dbraw/zinc/99/33/34/555993334.db2.gz PIQBAEHJJACIQW-SVYGEZFPSA-N 0 0 435.406 4.415 50 10 IICARN CCC(=O)N1[C@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000005945922 556070008 /nfs/dbraw/zinc/07/00/08/556070008.db2.gz WOCGICRUBPNGLD-DVECYGJZSA-N 0 0 443.613 4.171 50 10 IICARN COc1cc(/C=C2\SC(=S)N(c3ccc(NC(C)=O)cc3)C2=O)cc(OC)c1OC ZINC000002702121 556122651 /nfs/dbraw/zinc/12/26/51/556122651.db2.gz HKSMMECTIDTHMY-WQRHYEAKSA-N 0 0 444.534 4.077 50 10 IICARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000002898007 556149482 /nfs/dbraw/zinc/14/94/82/556149482.db2.gz RHSJFMMYLJVGPY-UHFFFAOYSA-N 0 0 449.290 4.015 50 10 IICARN O=C(NN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccccc1Br ZINC000008440017 556176190 /nfs/dbraw/zinc/17/61/90/556176190.db2.gz BFNFEKPMJDRHPD-XYOKQWHBSA-N 0 0 425.354 4.057 50 10 IICARN CCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3)c2)SC1=S ZINC000008455532 556185562 /nfs/dbraw/zinc/18/55/62/556185562.db2.gz RGADJPKPXRAZEK-WOJGMQOQSA-N 0 0 430.507 4.404 50 10 IICARN Cn1cc(/C=C/c2nc3ccc(I)cc3c(=O)n2C)c2ccccc21 ZINC000009007877 556240143 /nfs/dbraw/zinc/24/01/43/556240143.db2.gz ZGUHVASTGPSNPJ-JXMROGBWSA-N 0 0 441.272 4.200 50 10 IICARN CCN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)NC1=S ZINC000009295971 556275238 /nfs/dbraw/zinc/27/52/38/556275238.db2.gz GDXDIIQSAJPDRI-YBEGLDIGSA-N 0 0 435.318 4.245 50 10 IICARN CCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000013712854 556285138 /nfs/dbraw/zinc/28/51/38/556285138.db2.gz RJVORJUGJLEWAM-BOPFTXTBSA-N 0 0 444.626 4.462 50 10 IICARN COc1ccc(N2CCOCC2)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 ZINC000009526231 556296941 /nfs/dbraw/zinc/29/69/41/556296941.db2.gz ZJHXOANLOIWLAR-CYBMUJFWSA-N 0 0 425.312 4.245 50 10 IICARN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013895847 556329246 /nfs/dbraw/zinc/32/92/46/556329246.db2.gz JNZLFENXLMGLTP-ZDLGFXPLSA-N 0 0 430.913 4.342 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3C(SCc4ccccc4)=NSC3=NC2=O)ccc1O ZINC000013898817 556330391 /nfs/dbraw/zinc/33/03/91/556330391.db2.gz WOHIECLTMZBJRI-HUHIGAQKSA-N 0 0 438.534 4.301 50 10 IICARN CC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cc(C)ccc4C)cc3)C2=N)S1 ZINC000013940000 556337580 /nfs/dbraw/zinc/33/75/80/556337580.db2.gz DVYWBTZKBKBNRQ-YNUQAMOLSA-N 0 0 434.521 4.400 50 10 IICARN CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S ZINC000013940765 556338198 /nfs/dbraw/zinc/33/81/98/556338198.db2.gz LMKUVFXNCIMYHQ-BOPFTXTBSA-N 0 0 444.490 4.044 50 10 IICARN Cc1cc(C(=O)CN(C)Cc2ccc(N3CCOCC3)cc2)c(C)n1Cc1ccccc1 ZINC000014095906 556367883 /nfs/dbraw/zinc/36/78/83/556367883.db2.gz KWYZOAKWYVLOAD-UHFFFAOYSA-N 0 0 431.580 4.305 50 10 IICARN COc1ccccc1N1CC(=O)N(c2ccc(C)cc2)[C@H](c2ccc(N(C)C)cc2)C1=O ZINC000015412462 556525155 /nfs/dbraw/zinc/52/51/55/556525155.db2.gz BDHLQMGPFJFUQI-RUZDIDTESA-N 0 0 429.520 4.191 50 10 IICARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000016134933 556585121 /nfs/dbraw/zinc/58/51/21/556585121.db2.gz DMGDHLYDTBTCGB-UHFFFAOYSA-N 0 0 425.529 4.142 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3cccc(OCCOc4ccc(C)cc4)c3)C2=N)S1 ZINC000016182946 556587283 /nfs/dbraw/zinc/58/72/83/556587283.db2.gz OZUOXBGREMWXCJ-VKXGLNTFSA-N 0 0 434.521 4.482 50 10 IICARN CCCOc1ccc(/C=C2/SC(N3CCC(C(=O)OCC)CC3)=NC2=O)cc1OCC ZINC000016213048 556591059 /nfs/dbraw/zinc/59/10/59/556591059.db2.gz RWJXVLTVPVXPLG-HMMYKYKNSA-N 0 0 446.569 4.120 50 10 IICARN CCN(CC)c1ccc(/C=c2\sc3nc(/C=C/c4ccc(Cl)cc4)nn3c2=O)cc1 ZINC000016735148 556633031 /nfs/dbraw/zinc/63/30/31/556633031.db2.gz BKXLPZAXJPWXBT-XLPBZENTSA-N 0 0 436.968 4.369 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CC[C@H](C)C2 ZINC000016839584 556645476 /nfs/dbraw/zinc/64/54/76/556645476.db2.gz YEGNUNXKEDOQEV-SJCJKPOMSA-N 0 0 444.578 4.491 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000016839590 556645481 /nfs/dbraw/zinc/64/54/81/556645481.db2.gz YEGNUNXKEDOQEV-SJKOYZFVSA-N 0 0 444.578 4.491 50 10 IICARN CCOC(=O)c1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CC[C@@H](C)C2 ZINC000016839588 556645493 /nfs/dbraw/zinc/64/54/93/556645493.db2.gz YEGNUNXKEDOQEV-PXAZEXFGSA-N 0 0 444.578 4.491 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C2=N)S1 ZINC000013660078 556708382 /nfs/dbraw/zinc/70/83/82/556708382.db2.gz NVCWFUUSHBNFKG-NIIVYLOLSA-N 0 0 428.315 4.269 50 10 IICARN COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)c1C ZINC000033888686 556719876 /nfs/dbraw/zinc/71/98/76/556719876.db2.gz UYOMLOSTJBWXIH-YXBAXSDQSA-N 0 0 445.504 4.363 50 10 IICARN C[C@H](NC(=O)N1CCC(CCc2ccc(O)cc2)CC1)c1ccc(N2CCOCC2)cc1 ZINC000058232120 556774258 /nfs/dbraw/zinc/77/42/58/556774258.db2.gz NFKKLKBZVQORHE-FQEVSTJZSA-N 0 0 437.584 4.344 50 10 IICARN Cc1cc(/C=C2\C(=N)N3N=C(N4CCCC4)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000020356348 557010573 /nfs/dbraw/zinc/01/05/73/557010573.db2.gz MTMVBGOIJKQNEK-HRGNJQJKSA-N 0 0 432.553 4.075 50 10 IICARN COc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1Cl ZINC000049003832 557092031 /nfs/dbraw/zinc/09/20/31/557092031.db2.gz RVGIRTFSJJBBSG-UHFFFAOYSA-N 0 0 446.956 4.374 50 10 IICARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=CSC4=NC3=O)cc2Cl)cc1 ZINC000033349115 557123609 /nfs/dbraw/zinc/12/36/09/557123609.db2.gz OSINYSXDFMWGJE-HRIUQOHOSA-N 0 0 440.912 4.355 50 10 IICARN CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2C(=O)COc2ccccc2)cc1 ZINC000016424865 557151252 /nfs/dbraw/zinc/15/12/52/557151252.db2.gz LNFCJYQNUBNNAN-UHFFFAOYSA-N 0 0 427.508 4.342 50 10 IICARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000026466146 557242239 /nfs/dbraw/zinc/24/22/39/557242239.db2.gz NQDAOWUHXYZKMX-RQZCQDPDSA-N 0 0 432.636 4.424 50 10 IICARN O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000027530304 557263702 /nfs/dbraw/zinc/26/37/02/557263702.db2.gz XPPAJYDJRLFZIW-OQLLNIDSSA-N 0 0 433.898 4.088 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C2=N)S1 ZINC000033323860 557332907 /nfs/dbraw/zinc/33/29/07/557332907.db2.gz UKOZUKQSNXCJEL-WAPYETIASA-N 0 0 438.484 4.442 50 10 IICARN O=C(NCc1ccc(N2CCCC2)cc1)c1cc(-c2ccc(Br)cc2)n[nH]1 ZINC000044838962 557538905 /nfs/dbraw/zinc/53/89/05/557538905.db2.gz HAYIHEZMYLLPFI-UHFFFAOYSA-N 0 0 425.330 4.369 50 10 IICARN Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1C ZINC000008608871 562957554 /nfs/dbraw/zinc/95/75/54/562957554.db2.gz ZAHZYRLVRJWOSY-AREMUKBSSA-N 0 0 449.620 4.452 50 10 IICARN COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000001163557 568664603 /nfs/dbraw/zinc/66/46/03/568664603.db2.gz DCPRCMVYYLHPTP-PDGQHHTCSA-N 0 0 428.282 4.335 50 10 IICARN COC(=O)[C@@H]1[C@H]2c3ccccc3-c3ccccc3[C@H]2[C@@H](C(=O)OC)N1c1ccc(OC)cc1 ZINC000015219639 568732791 /nfs/dbraw/zinc/73/27/91/568732791.db2.gz ORZIQFXIFXKVQS-NDBXHCKUSA-N 0 0 443.499 4.146 50 10 IICARN COC(=O)Cn1c(-c2ccc(C)cc2)cnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000044085964 568747362 /nfs/dbraw/zinc/74/73/62/568747362.db2.gz QIAVUAHAVHZJGE-UHFFFAOYSA-N 0 0 429.929 4.416 50 10 IICARN Cc1cc(C(=O)CSc2nnnn2-c2ccc(C)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003498905 568750155 /nfs/dbraw/zinc/75/01/55/568750155.db2.gz NZCOPBJWPVUSCR-UHFFFAOYSA-N 0 0 447.520 4.082 50 10 IICARN O=C1C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000003880679 568754882 /nfs/dbraw/zinc/75/48/82/568754882.db2.gz XTBAMOKEOBNIBV-UHFFFAOYSA-N 0 0 440.500 4.347 50 10 IICARN COc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3ccccc3O)N2)cc1OC ZINC000053363257 568866577 /nfs/dbraw/zinc/86/65/77/568866577.db2.gz CLEAOMNBWGEQGZ-UQBPGWFLSA-N 0 0 432.476 4.361 50 10 IICARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000064775590 568954710 /nfs/dbraw/zinc/95/47/10/568954710.db2.gz UPGAWQMIJZZZCO-LJQANCHMSA-N 0 0 443.931 4.224 50 10 biogenic IICARN COc1ccc2c3c(n(Cc4ccc5c(c4)OCO5)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000524730997 569126335 /nfs/dbraw/zinc/12/63/35/569126335.db2.gz GDBRVPSHQYFQPM-UHFFFAOYSA-N 0 0 441.439 4.007 50 10 biogenic IICARN CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298359 569132007 /nfs/dbraw/zinc/13/20/07/569132007.db2.gz XFCLSGWMBYUMLP-NRFANRHFSA-N 0 0 441.959 4.307 50 10 biogenic IICARN CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O ZINC000065298363 569132011 /nfs/dbraw/zinc/13/20/11/569132011.db2.gz XFCLSGWMBYUMLP-OAQYLSRUSA-N 0 0 441.959 4.307 50 10 biogenic IICARN CCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCc1ccccn1)c1ccccc1 ZINC000065305659 569133271 /nfs/dbraw/zinc/13/32/71/569133271.db2.gz VEVYQDMVFSRVOX-UHFFFAOYSA-N 0 0 426.476 4.333 50 10 IICARN CN(C)c1ccc([C@H](CNC(=O)c2cccs2)N2CCN(c3ccccc3)CC2)cc1 ZINC000016914668 569166036 /nfs/dbraw/zinc/16/60/36/569166036.db2.gz PEYONUOFXJOQTG-QHCPKHFHSA-N 0 0 434.609 4.107 50 10 IICARN Cc1cc(C(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c(C)n1-c1ccc(F)cc1 ZINC000013069333 569308931 /nfs/dbraw/zinc/30/89/31/569308931.db2.gz WPYKIZQUKQIAHQ-KRWDZBQOSA-N 0 0 436.483 4.086 50 10 IICARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000020236224 569357358 /nfs/dbraw/zinc/35/73/58/569357358.db2.gz QNTPFCYFVTWVNB-ZIJAOZNWSA-N 0 0 447.491 4.220 50 10 IICARN COc1cc(/C=C2\C(=O)N=C3C=C(C)ON3C2=N)cc(Cl)c1OC(=O)c1cccs1 ZINC000020236661 569357361 /nfs/dbraw/zinc/35/73/61/569357361.db2.gz RKHYRZMQYWYPGP-PABRXHDTSA-N 0 0 443.868 4.080 50 10 IICARN CCOc1cc(C=C2SC(NC3CCCC3)=NC2=O)cc(Br)c1OC ZINC000096121203 569385050 /nfs/dbraw/zinc/38/50/50/569385050.db2.gz AVOJCUXNYZRQPU-XNTDXEJSSA-N 0 0 425.348 4.359 50 10 IICARN Cc1ccc(OCCOCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1 ZINC000002966002 569433044 /nfs/dbraw/zinc/43/30/44/569433044.db2.gz UGIYQFMKGXZVGE-HMMYKYKNSA-N 0 0 429.563 4.300 50 10 IICARN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CCCC[C@H]1c1cccnc1 ZINC000008740447 569472850 /nfs/dbraw/zinc/47/28/50/569472850.db2.gz HOLVBYSBRGUJTL-AZGFIHASSA-N 0 0 437.590 4.427 50 10 biogenic IICARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C12CC3CC(CC(C3)C1)C2 ZINC000008882489 569482968 /nfs/dbraw/zinc/48/29/68/569482968.db2.gz CSNCRBGPINORBG-UHFFFAOYSA-N 0 0 428.484 4.404 50 10 IICARN COC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009010022 569496445 /nfs/dbraw/zinc/49/64/45/569496445.db2.gz RFAJRKWQTJNEBK-SGNDLWITSA-N 0 0 435.479 4.293 50 10 IICARN COc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)NCc4ccc(F)cc4)[C@H]3C2)cc1 ZINC000245280850 569502146 /nfs/dbraw/zinc/50/21/46/569502146.db2.gz UQCHVMVWXYGEDZ-AZGAKELHSA-N 0 0 445.538 4.018 50 10 IICARN CCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)C1 ZINC000245298150 569502516 /nfs/dbraw/zinc/50/25/16/569502516.db2.gz XMVWGUNIZDVFBX-MFQQMFPTSA-N 0 0 434.496 4.009 50 10 IICARN COc1ccc(C(=O)NN2C(=O)/C(=C\c3cccc(C(F)(F)F)c3)SC2=S)cc1 ZINC000009233007 569513841 /nfs/dbraw/zinc/51/38/41/569513841.db2.gz FAUSJEICLMVGGC-XNTDXEJSSA-N 0 0 438.452 4.260 50 10 IICARN COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c1C ZINC000009293470 569520245 /nfs/dbraw/zinc/52/02/45/569520245.db2.gz UYOMLOSTJBWXIH-XYSCVJGBSA-N 0 0 445.504 4.363 50 10 IICARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cccc(C)c4)cc3)C2=N)S1 ZINC000009309955 569521690 /nfs/dbraw/zinc/52/16/90/569521690.db2.gz WXOPVHVPRGMKMX-ANDFITQPSA-N 0 0 434.521 4.482 50 10 IICARN CCOc1cc(/C=C2/C(=N)N3N=C(Cc4ccc(Cl)cc4)SC3=NC2=O)ccc1O ZINC000009359415 569525718 /nfs/dbraw/zinc/52/57/18/569525718.db2.gz ZJQMVGPTTUBDLL-POCCGPMPSA-N 0 0 440.912 4.306 50 10 IICARN Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1-c1ccccn1 ZINC000009515987 569543362 /nfs/dbraw/zinc/54/33/62/569543362.db2.gz OXCNJQLBZWIEAR-FQEVSTJZSA-N 0 0 448.504 4.360 50 10 IICARN COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000009553536 569546717 /nfs/dbraw/zinc/54/67/17/569546717.db2.gz BTKVFXZYTLEJMZ-HINGXDCCSA-N 0 0 426.885 4.177 50 10 IICARN COc1ccccc1OCCCOc1c(C=C2SC(=S)NC2=O)cccc1OC ZINC000009553956 569546777 /nfs/dbraw/zinc/54/67/77/569546777.db2.gz ZIZHCVWSEXYVGB-AQTBWJFISA-N 0 0 431.535 4.041 50 10 IICARN O=C(c1c(C(F)(F)F)oc2c1C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCCO2 ZINC000010034949 569577399 /nfs/dbraw/zinc/57/73/99/569577399.db2.gz MJDWWSYESPLDRA-UHFFFAOYSA-N 0 0 428.318 4.076 50 10 IICARN