smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000035031400 519803470 /nfs/dbraw/zinc/80/34/70/519803470.db2.gz CBPUGUZUVRCAPA-OUFMZXHOSA-N 0 1 442.566 4.666 40 0 IJABMN COc1c(C)cccc1CN1CCC[C@H]([C@H](NC(=O)c2ccccc2)c2nccs2)C1 ZINC000036719628 521809928 /nfs/dbraw/zinc/80/99/28/521809928.db2.gz YREZQDQNYOVKIQ-UNMCSNQZSA-N 0 1 435.593 4.843 40 0 IJABMN O=C(Nc1ccc(Cl)cc1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012530140 527179027 /nfs/dbraw/zinc/17/90/27/527179027.db2.gz VXSZURGSQZTDHC-SFHVURJKSA-N 0 1 438.850 4.584 40 0 biogenic,in-vitro IJABMN Cc1cc(C)c(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)c(C)c1 ZINC000408543824 555791131 /nfs/dbraw/zinc/79/11/31/555791131.db2.gz RDWURJGATXDDHJ-UHFFFAOYSA-N 0 1 447.358 4.596 40 0 IJABMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000006315213 556084805 /nfs/dbraw/zinc/08/48/05/556084805.db2.gz SIRIAMURNQGXCR-UHFFFAOYSA-N 0 1 427.566 4.972 40 0 IJABMN CCOc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1OCC ZINC000039755586 556439504 /nfs/dbraw/zinc/43/95/04/556439504.db2.gz GRHBVAQYFGVANB-GOSISDBHSA-N 0 1 428.548 4.713 40 0 IJABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 ZINC000015437560 556527908 /nfs/dbraw/zinc/52/79/08/556527908.db2.gz QOZSCGJIJCEAHK-UHFFFAOYSA-N 0 1 440.521 4.536 40 0 IJABMN O=C1OC(/C=C\c2ccccc2)=N/C1=C/c1cc(Br)cc(Br)c1O ZINC000017023235 556653345 /nfs/dbraw/zinc/65/33/45/556653345.db2.gz VKNPFBADBFVTEX-KWMXLAOOSA-N 0 1 449.098 4.927 40 0 IJABMN COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000044855667 556671884 /nfs/dbraw/zinc/67/18/84/556671884.db2.gz FCIGNVKTSDDOHA-QFIPXVFZSA-N 0 1 442.987 4.979 40 0 IJABMN COc1ccc2c(c1)[C@H](NC(=O)C1CCN(Cc3ccc(Cl)cc3)CC1)CC(C)(C)O2 ZINC000044855528 556671993 /nfs/dbraw/zinc/67/19/93/556671993.db2.gz UCKVMRVRLLIJOL-JOCHJYFZSA-N 0 1 442.987 4.979 40 0 IJABMN CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCCN1Cc1ccc2ccccc2n1 ZINC000257253653 556712055 /nfs/dbraw/zinc/71/20/55/556712055.db2.gz JZSXPEZWZHVIMT-RUZDIDTESA-N 0 1 439.563 4.957 40 0 IJABMN COc1ccc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)c(OC)c1 ZINC000019239799 556725659 /nfs/dbraw/zinc/72/56/59/556725659.db2.gz OUZHFQOGPNORGG-HSZRJFAPSA-N 0 1 447.583 4.657 40 0 IJABMN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000013786832 556731765 /nfs/dbraw/zinc/73/17/65/556731765.db2.gz KGRDTHKAUXVLSN-SDHOMARFSA-N 0 1 442.515 4.917 40 0 IJABMN O=C(Cc1ccccc1)N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1 ZINC000019370370 556747663 /nfs/dbraw/zinc/74/76/63/556747663.db2.gz DFWWUGIMIGGTDE-QFQXNSOFSA-N 0 1 435.518 4.672 40 0 IJABMN O=C(N[C@@H](c1ccccn1)[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1)c1cccc(F)c1 ZINC000019400560 556753120 /nfs/dbraw/zinc/75/31/20/556753120.db2.gz OVDVIHZHNCOBMB-NTKDMRAZSA-N 0 1 439.481 4.882 40 0 IJABMN CC(C)Nc1ncc(-c2cccnc2)c(C2CCN(Cc3cnc(C(C)C)nc3)CC2)n1 ZINC000019454014 556764176 /nfs/dbraw/zinc/76/41/76/556764176.db2.gz AWYVLOOPTUZUKB-UHFFFAOYSA-N 0 1 431.588 4.652 40 0 IJABMN CCc1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)c2cc(C(C)C)[nH]n2)C1 ZINC000019521973 556778712 /nfs/dbraw/zinc/77/87/12/556778712.db2.gz MUPASTVQRBSKDT-GFCCVEGCSA-N 0 1 435.450 4.670 40 0 IJABMN CCOc1ccc(CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1OC ZINC000019533847 556793650 /nfs/dbraw/zinc/79/36/50/556793650.db2.gz STTSQCJGOJUBJH-QFIPXVFZSA-N 0 1 447.583 4.739 40 0 IJABMN Cc1cccc(C)c1NC(=O)[C@H](C)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000001380594 556796649 /nfs/dbraw/zinc/79/66/49/556796649.db2.gz SYYXOAZZJFXVEI-INIZCTEOSA-N 0 1 445.489 4.731 40 0 IJABMN COc1cccc(OC)c1CN1CCC[C@H](c2noc3nc(C)cc(C(F)(F)F)c32)C1 ZINC000019568861 556809023 /nfs/dbraw/zinc/80/90/23/556809023.db2.gz LAXSSQKPXXRHNP-AWEZNQCLSA-N 0 1 435.446 4.947 40 0 IJABMN Cc1cccc(CNc2[nH]nc3nc([C@H]4CCCN(C(=O)CC5CCCCC5)C4)ccc32)n1 ZINC000019742914 556887247 /nfs/dbraw/zinc/88/72/47/556887247.db2.gz RLVGHRDOSTXOKM-FQEVSTJZSA-N 0 1 446.599 4.950 40 0 IJABMN Nc1[nH]nc2nc([C@H]3CCCCN3C(=O)CCCc3ccc(F)cc3)cc(C(F)(F)F)c12 ZINC000019743448 556888182 /nfs/dbraw/zinc/88/81/82/556888182.db2.gz CAENVSQYKJCLLE-QGZVFWFLSA-N 0 1 449.452 4.775 40 0 IJABMN O=C(Cc1ccccc1)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2cccc(F)c2F)C1 ZINC000072330481 556905732 /nfs/dbraw/zinc/90/57/32/556905732.db2.gz DFWWUGIMIGGTDE-LVXARBLLSA-N 0 1 435.518 4.672 40 0 IJABMN O=C(C1c2ccccc2Oc2ccccc21)N1CCC[C@H](c2n[nH]c(-c3cccnc3)n2)C1 ZINC000072334635 556907175 /nfs/dbraw/zinc/90/71/75/556907175.db2.gz VJLYLJBKXFBVIK-SFHVURJKSA-N 0 1 437.503 4.511 40 0 IJABMN C=C1N=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@H](c2ccccc2)C1C(=O)OCC ZINC000408991275 556911658 /nfs/dbraw/zinc/91/16/58/556911658.db2.gz QARYWZKBZZLYQC-JOCHJYFZSA-N 0 1 437.565 4.513 40 0 IJABMN CC(C)(C)OC(=O)Nc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ccn1 ZINC000072357458 556931305 /nfs/dbraw/zinc/93/13/05/556931305.db2.gz ZZLWFFMXBNUFAN-INIZCTEOSA-N 0 1 443.548 4.933 40 0 IJABMN COCc1cc(CN2CCC[C@H]2c2cccc(Nc3cnccn3)n2)ccc1OC(C)C ZINC000072375842 556953222 /nfs/dbraw/zinc/95/32/22/556953222.db2.gz QYHNBEBGWOMBHD-QFIPXVFZSA-N 0 1 433.556 4.886 40 0 IJABMN Cc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3ON2c2ccccc2)cc1 ZINC000102712505 557133107 /nfs/dbraw/zinc/13/31/07/557133107.db2.gz DOMCVTQHEFCIBE-BHIFYINESA-N 0 1 436.870 4.839 40 0 IJABMN Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)n1 ZINC000585176600 557136588 /nfs/dbraw/zinc/13/65/88/557136588.db2.gz DCDQMARNDZWHGY-UHFFFAOYSA-N 0 1 440.551 4.744 40 0 IJABMN COc1ccc(N=C2C[C@@H](c3ccccc3)N(c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000103753679 557139900 /nfs/dbraw/zinc/13/99/00/557139900.db2.gz ZTIGBJUBGVOTDW-NRFANRHFSA-N 0 1 446.503 4.805 40 0 IJABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 ZINC000008810402 557172413 /nfs/dbraw/zinc/17/24/13/557172413.db2.gz AICMGRPKWZOVDH-UHFFFAOYSA-N 0 1 434.876 4.541 40 0 IJABMN O=C(NCCCN1CCCc2ccccc21)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000219414627 557243572 /nfs/dbraw/zinc/24/35/72/557243572.db2.gz JMFOLZYMVWSPCG-UHFFFAOYSA-N 0 1 426.004 4.511 40 0 IJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccc(Cl)cc2)cc1 ZINC000100566906 557264803 /nfs/dbraw/zinc/26/48/03/557264803.db2.gz ZTJMXKJXJKCFMB-VABKMULXSA-N 0 1 448.906 4.708 40 0 IJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](C)c2ccccc2)ccc1Cl ZINC000223956819 557534299 /nfs/dbraw/zinc/53/42/99/557534299.db2.gz KNHRBRMUKWIBCQ-KRWDZBQOSA-N 0 1 442.968 4.983 40 0 IJABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000224533714 557617498 /nfs/dbraw/zinc/61/74/98/557617498.db2.gz SKRIICMIKKAQFX-OVCLIPMQSA-N 0 1 442.924 4.801 40 0 IJABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2Cl)cc1 ZINC000224566471 557624443 /nfs/dbraw/zinc/62/44/43/557624443.db2.gz HOBVSGKWYNPYDG-UHFFFAOYSA-N 0 1 444.940 4.721 40 0 IJABMN COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc(Nc3nccs3)cc(C)n2)C1 ZINC000257224142 568676034 /nfs/dbraw/zinc/67/60/34/568676034.db2.gz FAMDFZNQNOIRNZ-MRXNPFEDSA-N 0 1 438.553 4.627 40 0 IJABMN COc1ccc(CCC(=O)N2CC[C@H](c3cc(Nc4ccc(F)cn4)cc(C)n3)C2)cc1 ZINC000257230035 568678880 /nfs/dbraw/zinc/67/88/80/568678880.db2.gz GAMOLFOODZXYRK-IBGZPJMESA-N 0 1 434.515 4.625 40 0 IJABMN Cc1nc2ccc(CCC(=O)N3CCO[C@@H](c4cccc(-c5cccc(F)c5)n4)C3)cc2[nH]1 ZINC000257246669 568687020 /nfs/dbraw/zinc/68/70/20/568687020.db2.gz IVFKLMVZSBAULK-RUZDIDTESA-N 0 1 444.510 4.605 40 0 IJABMN CC(=O)NCc1cc([C@@H]2CCCN2Cc2cccc(OCc3ccc(F)cc3)c2)ccn1 ZINC000257252776 568689959 /nfs/dbraw/zinc/68/99/59/568689959.db2.gz JWCRAYUDSGXJOM-SANMLTNESA-N 0 1 433.527 4.773 40 0 IJABMN CC(=O)NCc1cc([C@H]2CCCN2Cc2cccc(OCc3ccc(F)cc3)c2)ccn1 ZINC000257252775 568689962 /nfs/dbraw/zinc/68/99/62/568689962.db2.gz JWCRAYUDSGXJOM-AREMUKBSSA-N 0 1 433.527 4.773 40 0 IJABMN O=C(c1cc(-c2ccccc2F)[nH]n1)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 ZINC000257258100 568692480 /nfs/dbraw/zinc/69/24/80/568692480.db2.gz KSKNDLUYYLFMOU-QGZVFWFLSA-N 0 1 448.473 4.954 40 0 IJABMN Cc1cc(Nc2ccc(F)cn2)cc([C@@H]2CCN(C(=O)c3cc4cc(F)ccc4n3C)C2)n1 ZINC000257269280 568697119 /nfs/dbraw/zinc/69/71/19/568697119.db2.gz MPIBYEXGRKYKRQ-MRXNPFEDSA-N 0 1 447.489 4.928 40 0 IJABMN Cc1nc([C@@H]2CCCN(Cc3cccc(Cl)c3)C2)nc(C)c1CC(=O)N1CCCCC1 ZINC000257331349 568724970 /nfs/dbraw/zinc/72/49/70/568724970.db2.gz XSMAYUWHIDACND-OAQYLSRUSA-N 0 1 441.019 4.681 40 0 IJABMN CC[C@@H](C)c1ccccc1OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026780772 568739157 /nfs/dbraw/zinc/73/91/57/568739157.db2.gz SLQHSBJYRJOGGC-WIYYLYMNSA-N 0 1 436.518 4.781 40 0 IJABMN COc1cc(CNC(=O)C2CCN(Cc3ccccc3Cl)CC2)ccc1OC(C)C ZINC000009062619 569219572 /nfs/dbraw/zinc/21/95/72/569219572.db2.gz LDTACGALODBKSY-UHFFFAOYSA-N 0 1 430.976 4.664 40 0 IJABMN O=C(c1cccc2ncccc21)N1CC[C@@H](c2ccc3c(n[nH]c3NCc3ccccc3)n2)C1 ZINC000019704978 569327554 /nfs/dbraw/zinc/32/75/54/569327554.db2.gz MXXBXEYKMVWLOQ-LJQANCHMSA-N 0 1 448.530 4.748 40 0 IJABMN COc1ccc(NC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000008835896 569477924 /nfs/dbraw/zinc/47/79/24/569477924.db2.gz YYAAPYQOUYSUGA-UHFFFAOYSA-N 0 1 441.292 4.648 40 0 IJABMN CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)cc(-c2ccccc2)n1 ZINC000329024293 569583221 /nfs/dbraw/zinc/58/32/21/569583221.db2.gz OYUHCICGJABMJR-GOSISDBHSA-N 0 1 433.339 5.328 40 0 IJABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c1 ZINC000020457525 524160314 /nfs/dbraw/zinc/16/03/14/524160314.db2.gz MABDAHRXAHXMRK-UHFFFAOYSA-N 0 1 446.931 4.827 40 0 IJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)ccc1Cl ZINC000408547243 555802084 /nfs/dbraw/zinc/80/20/84/555802084.db2.gz XMGRFPPTVYSWKH-MRXNPFEDSA-N 0 1 428.941 4.940 40 0 IJABMN CC(=O)Nc1ccc2oc(-c3ccc(-c4nc5ccc(NC(C)=O)cc5[nH]4)cc3)nc2c1 ZINC000002748166 555809808 /nfs/dbraw/zinc/80/98/08/555809808.db2.gz YGEPCDIFDQPREG-UHFFFAOYSA-N 0 1 425.448 4.955 40 0 IJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)c1 ZINC000408548762 555849750 /nfs/dbraw/zinc/84/97/50/555849750.db2.gz USWYTSPJDFWWEE-UHFFFAOYSA-N 0 1 436.867 4.980 40 0 IJABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)NC1CCCCC1 ZINC000408555099 555886077 /nfs/dbraw/zinc/88/60/77/555886077.db2.gz DKYWECLJQZXWTA-UHFFFAOYSA-N 0 1 440.487 4.877 40 0 IJABMN CCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1C ZINC000408622075 555990876 /nfs/dbraw/zinc/99/08/76/555990876.db2.gz MJEVCLOELHZKGM-UHFFFAOYSA-N 0 1 434.867 4.608 40 0 IJABMN Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000030752804 556503514 /nfs/dbraw/zinc/50/35/14/556503514.db2.gz CSXHLOPOLUKPID-MRXNPFEDSA-N 0 1 428.941 4.940 40 0 IJABMN CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000044845701 556669439 /nfs/dbraw/zinc/66/94/39/556669439.db2.gz RNRAIUIQYHMNSD-CXUHLZMHSA-N 0 1 435.549 4.832 40 0 IJABMN COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(Cc2ccccc2Cl)CC1 ZINC000044855666 556672000 /nfs/dbraw/zinc/67/20/00/556672000.db2.gz LDBIPIQNKGREHY-JOCHJYFZSA-N 0 1 442.987 4.979 40 0 IJABMN Cc1cc2c(cc1C)[C@@H](O)CC1(CCN(C[C@H](O)c3ccc(Cl)c(Cl)c3)CC1)O2 ZINC000019125142 556702851 /nfs/dbraw/zinc/70/28/51/556702851.db2.gz QUWUPOHAZZIQCB-SFTDATJTSA-N 0 1 436.379 4.994 40 0 IJABMN CC(=O)NCc1ccc([C@@H]2CCCN2Cc2ccccc2OCc2cccc(F)c2)nc1 ZINC000257244188 556710637 /nfs/dbraw/zinc/71/06/37/556710637.db2.gz IKGRVSADLMSPDV-VWLOTQADSA-N 0 1 433.527 4.773 40 0 IJABMN Cc1cccc2[nH]c(C(=O)N3CCC(c4[nH]ncc4C(=O)N(C)C4CCCCC4)CC3)cc21 ZINC000019236664 556721259 /nfs/dbraw/zinc/72/12/59/556721259.db2.gz GESFMJZKXHCRNP-UHFFFAOYSA-N 0 1 447.583 4.624 40 0 IJABMN COc1ccc(CN2CCC([C@@H](NC(=O)c3ccccc3C)c3ccccn3)CC2)c(F)c1 ZINC000019236864 556721898 /nfs/dbraw/zinc/72/18/98/556721898.db2.gz YKJALMIXNAZPRP-AREMUKBSSA-N 0 1 447.554 4.921 40 0 IJABMN CCOc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc1 ZINC000054363522 556730686 /nfs/dbraw/zinc/73/06/86/556730686.db2.gz OMPSGZYPKHJXAW-UHFFFAOYSA-N 0 1 425.131 4.955 40 0 IJABMN Cc1nc2cc(C)ccn2c1CN1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(F)c1 ZINC000019689762 556844779 /nfs/dbraw/zinc/84/47/79/556844779.db2.gz QBUGKYJFQCWPBH-JOCHJYFZSA-N 0 1 444.558 4.950 40 0 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4.804 40 0 IJABMN COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 ZINC000108988313 569253405 /nfs/dbraw/zinc/25/34/05/569253405.db2.gz AEGZRKRSQKVWNT-UHFFFAOYSA-N 0 1 430.913 4.710 40 0 IJABMN Fc1ccc(OCCc2cc([C@@H]3CCCN3Cc3ccc4nccnc4c3)[nH]n2)cc1F ZINC000019695867 569326783 /nfs/dbraw/zinc/32/67/83/569326783.db2.gz RMKDOABBZQPXSX-DEOSSOPVSA-N 0 1 435.478 4.590 40 0 IJABMN Cc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000012530132 525149716 /nfs/dbraw/zinc/14/97/16/525149716.db2.gz QOLKNWLOYSXGEW-IBGZPJMESA-N 0 1 434.887 4.753 40 0 biogenic,in-vitro IJABMN O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cc(Br)cc(Br)c1O ZINC000001735729 555711445 /nfs/dbraw/zinc/71/14/45/555711445.db2.gz VKNPFBADBFVTEX-YSLZEPIFSA-N 0 1 449.098 4.927 40 0 IJABMN O=C1OC(/C=C\c2ccccc2)=N/C1=C\c1cc(Br)cc(Br)c1O ZINC000005328252 556045720 /nfs/dbraw/zinc/04/57/20/556045720.db2.gz VKNPFBADBFVTEX-QFVQWYESSA-N 0 1 449.098 4.927 40 0 IJABMN O=C(O[C@H]1CCCN(C/C=C/c2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1 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CCOc1cc(CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC ZINC000019532017 556792598 /nfs/dbraw/zinc/79/25/98/556792598.db2.gz ANZXFZXXGURLCU-JOCHJYFZSA-N 0 1 447.583 4.739 40 0 IJABMN Cc1occc1-c1nc(NC2CCN(Cc3cccc(F)c3)CC2)ncc1-c1cnccn1 ZINC000019583066 556820792 /nfs/dbraw/zinc/82/07/92/556820792.db2.gz NOZHUNXOHOMRSR-UHFFFAOYSA-N 0 1 444.514 4.718 40 0 IJABMN CCOc1cc2c(cc1CN1CCC(c3ccc(-c4cnn(C)c4)cn3)CC1)O[C@H](C)C2 ZINC000019688068 556842713 /nfs/dbraw/zinc/84/27/13/556842713.db2.gz LQZLHVXHIDBCEJ-GOSISDBHSA-N 0 1 432.568 4.584 40 0 IJABMN O=C(Cc1ccccc1)N1CCC[C@@H](c2ccc3c(n[nH]c3NCc3ccc(F)cc3)n2)C1 ZINC000019695660 556852395 /nfs/dbraw/zinc/85/23/95/556852395.db2.gz PNDPEONLMCSRMZ-HXUWFJFHSA-N 0 1 443.526 4.658 40 0 IJABMN CC(C)Nc1[nH]nc2nc([C@H]3CCCN(C(=O)Cc4ccccc4)C3)cc(C(F)(F)F)c21 ZINC000019695769 556852767 /nfs/dbraw/zinc/85/27/67/556852767.db2.gz OKVCJFHPOPQHLP-INIZCTEOSA-N 0 1 445.489 4.746 40 0 IJABMN CC(C)Nc1[nH]nc2nc([C@@H]3CCCN(C(=O)CCc4cccc(Cl)c4)C3)ccc21 ZINC000019742269 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ZINC000329065994 569584834 /nfs/dbraw/zinc/58/48/34/569584834.db2.gz XWEOZZGKDOQSHX-UHFFFAOYSA-N 0 1 428.458 5.112 40 0 IJABMN CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CC[N@H+]3C[C@@H]4C(=O)Nc3ccccc3)nn2)cc1 ZINC000008299291 291387661 /nfs/dbraw/zinc/38/76/61/291387661.db2.gz ZQBJGYWBEGXODV-ZTCOLXNVSA-N 0 1 443.595 4.592 40 0 biogenic,in-vitro IJABMN COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2C)c2n[nH]c(=S)s2)c1 ZINC000016769559 518157853 /nfs/dbraw/zinc/15/78/53/518157853.db2.gz LBVAZQNKSLYMBP-UHFFFAOYSA-N 0 1 430.555 4.612 40 0 IJABMN CCCC[C@@H](CC)CNC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1 ZINC000012859030 521030261 /nfs/dbraw/zinc/03/02/61/521030261.db2.gz HDWMZLOXEHLERX-HDDJIDQQSA-N 0 1 430.633 4.696 40 0 IJABMN CC[C@H](OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000034930427 522859171 /nfs/dbraw/zinc/85/91/71/522859171.db2.gz WJDHCLOFZSSEQT-NSOVKSMOSA-N 0 1 444.619 4.922 40 0 IJABMN Cc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)Nc3ccc(Cl)cc3)n2)c1 ZINC000020464494 524135722 /nfs/dbraw/zinc/13/57/22/524135722.db2.gz YPPSILAGHSTTRE-IBGZPJMESA-N 0 1 434.887 4.753 40 0 biogenic,in-vitro IJABMN CC(C)c1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)cc1 ZINC000408542559 555790543 /nfs/dbraw/zinc/79/05/43/555790543.db2.gz JONVRWWFFHLJEL-UHFFFAOYSA-N 0 1 447.358 4.794 40 0 IJABMN Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 ZINC000010112397 556325828 /nfs/dbraw/zinc/32/58/28/556325828.db2.gz RSWDLWZQHPNLSR-UHFFFAOYSA-N 0 1 442.968 4.996 40 0 IJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 ZINC000010333522 556332544 /nfs/dbraw/zinc/33/25/44/556332544.db2.gz HDHZSJDJDWWIGL-UHFFFAOYSA-N 0 1 444.940 4.639 40 0 IJABMN CCOc1ccc(CCCNC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1OC ZINC000039753438 556438695 /nfs/dbraw/zinc/43/86/95/556438695.db2.gz ZTQLNAOYEXKDMK-UHFFFAOYSA-N 0 1 445.003 4.708 40 0 IJABMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 ZINC000015437423 556527592 /nfs/dbraw/zinc/52/75/92/556527592.db2.gz CMUGJTVNIRNRLU-MRXNPFEDSA-N 0 1 442.562 4.615 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