smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1ccccc1)[C@H]1[C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)O[C@@H](CO)[C@H]1O ZINC000030879661 291333114 /nfs/dbraw/zinc/33/31/14/291333114.db2.gz NZGQZEPGVHMYQD-FUMNGEBKSA-N 0 1 438.446 2.056 40 0 biogenic,in-vitro IEABMN CCN1CCN(CC(=O)N2CCc3c4ccccc4[nH]c3[C@]23c2ccccc2NC3=O)CC1 ZINC000020636515 521675026 /nfs/dbraw/zinc/67/50/26/521675026.db2.gz XDTIYURVFSMNIQ-SANMLTNESA-N 0 1 443.551 2.386 40 0 IEABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408611547 555977100 /nfs/dbraw/zinc/97/71/00/555977100.db2.gz XLAIBEGDUPGHDI-INIZCTEOSA-N 0 1 434.514 2.431 40 0 IEABMN CN1[C@@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000022922726 556341431 /nfs/dbraw/zinc/34/14/31/556341431.db2.gz PWEMAMTYRCBRTQ-PWWKTKHKSA-N 0 1 432.568 2.429 40 0 biogenic,in-vitro IEABMN CN1CCN(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 ZINC000033158308 556556456 /nfs/dbraw/zinc/55/64/56/556556456.db2.gz FVNQWLVOSLSWJX-IBGZPJMESA-N 0 1 442.585 2.478 40 0 IEABMN COc1ccc(C(N)=O)cc1NS(=O)(=O)c1ccc(I)cc1 ZINC000226855148 556685331 /nfs/dbraw/zinc/68/53/31/556685331.db2.gz HAFFKZXEEGFSFU-UHFFFAOYSA-N 0 1 432.239 2.200 40 0 IEABMN Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@H](C)CN3CCOCC3)CC1)N2 ZINC000019128344 556703733 /nfs/dbraw/zinc/70/37/33/556703733.db2.gz JJWQLALXDWHPND-FHLIZLRMSA-N 0 1 425.524 2.389 40 0 IEABMN Cc1nn(C)cc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1 ZINC000257248680 556711455 /nfs/dbraw/zinc/71/14/55/556711455.db2.gz JETGJEUVKOEYSB-WPFOTENUSA-N 0 1 426.561 2.032 40 0 IEABMN Cn1cc(CN2CCC[C@@H](c3nc4c(c(=O)[nH]3)CN(C(=O)c3cccs3)CC4)C2)cn1 ZINC000019290683 556730905 /nfs/dbraw/zinc/73/09/05/556730905.db2.gz UEPCTNKWLSYJKH-MRXNPFEDSA-N 0 1 438.557 2.143 40 0 IEABMN O=C(c1ccn[nH]1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019292548 556732184 /nfs/dbraw/zinc/73/21/84/556732184.db2.gz SFBFZPNEQABDHR-LJQANCHMSA-N 0 1 438.532 2.325 40 0 IEABMN O=C(O[C@H]1C2CCN(CC2)[C@@H]1CN1CCOCC1)[C@](O)(c1ccccc1)C1CCCC1 ZINC000019366221 556746108 /nfs/dbraw/zinc/74/61/08/556746108.db2.gz HUNNPEGZZSIPJQ-CUYJMHBOSA-N 0 1 428.573 2.403 40 0 IEABMN COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1OC ZINC000001295775 556752291 /nfs/dbraw/zinc/75/22/91/556752291.db2.gz XFIDXAICANIFSG-DAYGRLMNSA-N 0 1 425.363 2.203 40 0 IEABMN COc1ccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)C[N@@H+](C(C)C)CC3)cc1OC ZINC000019448255 556757464 /nfs/dbraw/zinc/75/74/64/556757464.db2.gz WFVLGALOKATVNI-IBGZPJMESA-N 0 1 440.544 2.460 40 0 IEABMN COc1ccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)C[N@H+](C(C)C)CC3)cc1OC ZINC000019448255 556757466 /nfs/dbraw/zinc/75/74/66/556757466.db2.gz WFVLGALOKATVNI-IBGZPJMESA-N 0 1 440.544 2.460 40 0 IEABMN CCN(CC)S(=O)(=O)N1Cc2ccccc2OC2(CCC(N3CCOCC3)CC2)C1 ZINC000019526472 556784479 /nfs/dbraw/zinc/78/44/79/556784479.db2.gz IRDXAJGKRFBOLH-UHFFFAOYSA-N 0 1 437.606 2.481 40 0 IEABMN Cc1nc([C@H]2CCCN(C(=O)CN(C)C)C2)nc2c1CC(=O)N2CCc1ccccc1F ZINC000019743744 556888643 /nfs/dbraw/zinc/88/86/43/556888643.db2.gz FWDTXMNIDMCDDV-SFHVURJKSA-N 0 1 439.535 2.324 40 0 IEABMN C[C@H](CN1CCOCC1)C(=O)N1CCC(c2cc(C(F)(F)F)c3c(N)n[nH]c3n2)CC1 ZINC000019745095 556891846 /nfs/dbraw/zinc/89/18/46/556891846.db2.gz GNORTELEMCHWNH-GFCCVEGCSA-N 0 1 440.470 2.233 40 0 IEABMN CN1CCCC[C@@H](C2CCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)C1=O ZINC000072372044 556941563 /nfs/dbraw/zinc/94/15/63/556941563.db2.gz ACAXANFCWLBENP-QFIPXVFZSA-N 0 1 430.568 2.445 40 0 IEABMN CN1CCCC[C@H](C2CCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)C1=O ZINC000072372043 556941603 /nfs/dbraw/zinc/94/16/03/556941603.db2.gz ACAXANFCWLBENP-JOCHJYFZSA-N 0 1 430.568 2.445 40 0 IEABMN CNc1nc([C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)c(C)c2)nc2c1CNCC2 ZINC000072372307 556942229 /nfs/dbraw/zinc/94/22/29/556942229.db2.gz BKPDUPFXVMSNRO-SFHVURJKSA-N 0 1 431.562 2.397 40 0 IEABMN Cc1cccc(Nc2ccc(C3CCN(CC(=O)N4CCC(C(N)=O)CC4)CC3)nc2)n1 ZINC000072374221 556947482 /nfs/dbraw/zinc/94/74/82/556947482.db2.gz ALICLLTYVKBCNS-UHFFFAOYSA-N 0 1 436.560 2.432 40 0 IEABMN COc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccnn4[C@H]4CCCCO4)C[C@H]32)c(OC)n1 ZINC000072392629 556963934 /nfs/dbraw/zinc/96/39/34/556963934.db2.gz VZNZLVZGEPVXTE-DJZBOODTSA-N 0 1 429.521 2.119 40 0 IEABMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)C=Cc2ccco2)c1 ZINC000021595777 557155219 /nfs/dbraw/zinc/15/52/19/557155219.db2.gz ZYMDGJNQJVJIAX-SOFGYWHQSA-N 0 1 428.514 2.344 40 0 IEABMN CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCC3CCOCC3)cn21 ZINC000096156798 557182071 /nfs/dbraw/zinc/18/20/71/557182071.db2.gz HSHDQEPGSKUZHL-OAQYLSRUSA-N 0 1 440.592 2.363 40 0 IEABMN COCCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N(C)Cc1ccc(OC)cc1 ZINC000585262445 557202287 /nfs/dbraw/zinc/20/22/87/557202287.db2.gz OCUYWQDVVPTMBY-HTDNTCHWSA-N 0 1 446.519 2.368 40 0 IEABMN COc1ccc(S(=O)(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1OC ZINC000011697857 557235633 /nfs/dbraw/zinc/23/56/33/557235633.db2.gz WWNYNZPFEVERHS-UHFFFAOYSA-N 0 1 430.490 2.023 40 0 IEABMN COC(=O)c1cc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)cc(C(=O)OC)c1 ZINC000223330584 557459709 /nfs/dbraw/zinc/45/97/09/557459709.db2.gz WINOHLJMIJFARZ-UHFFFAOYSA-N 0 1 440.817 2.149 40 0 IEABMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)s1 ZINC000223880449 557524911 /nfs/dbraw/zinc/52/49/11/557524911.db2.gz TXYPWFXCXSEJFY-LBPRGKRZSA-N 0 1 426.520 2.476 40 0 IEABMN COc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225155549 557693334 /nfs/dbraw/zinc/69/33/34/557693334.db2.gz PAPPHSQJFMIXBA-UHFFFAOYSA-N 0 1 448.526 2.465 40 0 IEABMN Cc1nnc(SCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)[nH]1 ZINC000225996329 557799807 /nfs/dbraw/zinc/79/98/07/557799807.db2.gz VMUQYHAJFOCSNX-UHFFFAOYSA-N 0 1 445.570 2.213 40 0 IEABMN CS(=O)(=O)N(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)Cc1ccccc1 ZINC000226034754 557801914 /nfs/dbraw/zinc/80/19/14/557801914.db2.gz LFDMTIDJCTYAQT-UHFFFAOYSA-N 0 1 445.570 2.142 40 0 IEABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1 ZINC000003158339 562932545 /nfs/dbraw/zinc/93/25/45/562932545.db2.gz PLHNVGUEWZFCEH-UHFFFAOYSA-N 0 1 442.526 2.416 40 0 IEABMN Cc1c(S(=O)(=O)N2CCC[C@H](c3[nH]ncc3C(=O)N(C)C3CCCCC3)C2)cnn1C ZINC000257241698 568684635 /nfs/dbraw/zinc/68/46/35/568684635.db2.gz HZERGQJERDGGPN-INIZCTEOSA-N 0 1 448.593 2.425 40 0 IEABMN CC(=O)NCC(=O)N1CCO[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1 ZINC000257242521 568684960 /nfs/dbraw/zinc/68/49/60/568684960.db2.gz ICXVMUCKYWXVOR-GOSISDBHSA-N 0 1 440.422 2.086 40 0 IEABMN Cc1ccc(C(=O)N2CCN(C)C[C@@](O)(Cn3cccn3)C2)cc1NCc1cccnc1 ZINC000257249721 568688450 /nfs/dbraw/zinc/68/84/50/568688450.db2.gz JJMWOZUFSLDVLM-DEOSSOPVSA-N 0 1 434.544 2.018 40 0 IEABMN CCN(CC)S(=O)(=O)N1CCO[C@@H](c2cc(CCOc3ccccc3F)[nH]n2)C1 ZINC000257278726 568701540 /nfs/dbraw/zinc/70/15/40/568701540.db2.gz ODJVBSPNQLRSHE-LJQANCHMSA-N 0 1 426.514 2.130 40 0 IEABMN CNC(=O)c1ccc(-c2cccc([C@@H]3CN(C(=O)CN4CCC(C)CC4)CCO3)n2)cn1 ZINC000257278731 568701576 /nfs/dbraw/zinc/70/15/76/568701576.db2.gz ODKQZMVOIYGURR-QFIPXVFZSA-N 0 1 437.544 2.135 40 0 IEABMN CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)CCN2CCOCC2)C1 ZINC000257283531 568703863 /nfs/dbraw/zinc/70/38/63/568703863.db2.gz OYSZZEIMELYQBQ-HXUWFJFHSA-N 0 1 439.560 2.110 40 0 IEABMN CN1CCN(c2ccc(NC(=O)CN3CCC[C@H]3c3cncc(-n4ccnc4)n3)cc2)CC1 ZINC000257285450 568704765 /nfs/dbraw/zinc/70/47/65/568704765.db2.gz PHCSBGTVCDPUAE-QFIPXVFZSA-N 0 1 446.559 2.190 40 0 IEABMN Cc1nn2c(nccc2[C@@H]2CN(C(=O)CC3CCCC3)CCO2)c1CN1CCC(O)CC1 ZINC000257291527 568707376 /nfs/dbraw/zinc/70/73/76/568707376.db2.gz QHJGGPUITBERBQ-QFIPXVFZSA-N 0 1 441.576 2.475 40 0 IEABMN Cn1cc(-c2ccncc2)c(-c2ccc(CNC(=O)CCNC3=NC(=O)CS3)cc2)n1 ZINC000257304491 568713342 /nfs/dbraw/zinc/71/33/42/568713342.db2.gz SLXOLIVHOCWZHX-UHFFFAOYSA-N 0 1 434.525 2.374 40 0 IEABMN CCc1c2cc(C)ccc2[nH]c1C(=O)N1CC[C@H](O)[C@@H](N2CCN(C(C)=O)CC2)CC1 ZINC000257307506 568714434 /nfs/dbraw/zinc/71/44/34/568714434.db2.gz SYXVHRSIZTXXEQ-VXKWHMMOSA-N 0 1 426.561 2.168 40 0 IEABMN Cc1ccc(=O)n(CC(=O)N2CCCC[C@H]2c2[nH]ncc2C(=O)N2CCCCCC2)n1 ZINC000257324898 568722272 /nfs/dbraw/zinc/72/22/72/568722272.db2.gz WQQUKRVJNGDJBX-SFHVURJKSA-N 0 1 426.521 2.045 40 0 IEABMN C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)CNC(=O)c1cncc([O-])c1 ZINC000257339179 568728170 /nfs/dbraw/zinc/72/81/70/568728170.db2.gz ZAMUSCRAOMXNAS-YLYPHGCXSA-N 0 1 434.540 2.260 40 0 IEABMN COc1ccc(CN2CCO[C@]3(CN(Cc4cnn(C)c4)C[C@@H]3c3cccnc3)C2=O)cc1 ZINC000306125497 568763794 /nfs/dbraw/zinc/76/37/94/568763794.db2.gz CSOACUNZUPNPRK-NOZRDPDXSA-N 0 1 447.539 2.221 40 0 IEABMN COc1ncccc1CN1C[C@@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccncc1)C2=O ZINC000306139316 568771236 /nfs/dbraw/zinc/77/12/36/568771236.db2.gz SUKKVFXLXVYMIQ-WIOPSUGQSA-N 0 1 445.523 2.277 40 0 IEABMN O=C(C1CC1)N1CCc2nc3cc([C@H]4CCCC[N@H+]4C[C@H]4CCOC4)[n-]n3c(=O)c2C1 ZINC000247756546 569206035 /nfs/dbraw/zinc/20/60/35/569206035.db2.gz WQGFREUIWHJINP-FOIQADDNSA-N 0 1 425.533 2.293 40 0 IEABMN O=S(=O)(N1CC[C@@H](c2cc(COc3cccc(Cl)c3)n[nH]2)C1)N1CCOCC1 ZINC000019704601 569233474 /nfs/dbraw/zinc/23/34/74/569233474.db2.gz CUXJASPUJDUBLG-CQSZACIVSA-N 0 1 426.926 2.008 40 0 IEABMN CCOC(=O)C1=C(C)Nc2sc3c([nH]c(=O)[nH]c3=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000008782904 569290649 /nfs/dbraw/zinc/29/06/49/569290649.db2.gz YFDLDBZVLSNFAV-CYBMUJFWSA-N 0 1 441.465 2.459 40 0 IEABMN CCOC(=O)C1=C([O-])NC(N2CCN(c3ccccc3F)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674821 521279896 /nfs/dbraw/zinc/27/98/96/521279896.db2.gz YCFYSUODLCAMTQ-UXHICEINSA-N 0 1 442.466 2.493 40 0 IEABMN COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)c1 ZINC000022525970 521983295 /nfs/dbraw/zinc/98/32/95/521983295.db2.gz OHMKKEJRCIJDEF-UHFFFAOYSA-N 0 1 446.481 2.496 40 0 IEABMN O=C(CN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)N1CCC[C@@H](c2[nH]ncc2-c2ccncc2)C1 ZINC000012115956 526717527 /nfs/dbraw/zinc/71/75/27/526717527.db2.gz YSFFHCWQIMRZLS-VKBFCKQYSA-N 0 1 433.512 2.209 40 0 IEABMN CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000408692989 556092828 /nfs/dbraw/zinc/09/28/28/556092828.db2.gz AJTUQUUFOJXEPX-UHFFFAOYSA-N 0 1 448.497 2.145 40 0 IEABMN COc1cc(OC)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 ZINC000038756269 556618113 /nfs/dbraw/zinc/61/81/13/556618113.db2.gz UVQXVADTPPUHNM-UHFFFAOYSA-N 0 1 444.469 2.312 40 0 IEABMN C[C@@H](C(=O)N1CCC(c2[nH]ncc2C(=O)N2CCc3ccccc3C2)CC1)N1CCCC1=O ZINC000019077916 556695207 /nfs/dbraw/zinc/69/52/07/556695207.db2.gz HSYYPSCXDJVKGJ-KRWDZBQOSA-N 0 1 449.555 2.325 40 0 IEABMN Cc1ncc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)c(C)n1 ZINC000257237647 556710092 /nfs/dbraw/zinc/71/00/92/556710092.db2.gz HHKWMCLLAQKTGB-VDKIKQQVSA-N 0 1 438.572 2.397 40 0 IEABMN Cc1cccc([C@@H]2CN(Cc3cnc(N4CCOCC4)nc3)C[C@]23CCCCC(=O)N3)n1 ZINC000019236393 556721311 /nfs/dbraw/zinc/72/13/11/556721311.db2.gz GBIFBRWPRPRFTA-GBXCKJPGSA-N 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