smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]3CCC(C(=O)[O-])CC3)C2)cc1 ZINC000020462836 291335262 /nfs/dbraw/zinc/33/52/62/291335262.db2.gz NSTXGGUSZZTUQD-OALUTQOASA-N -1 0 432.517 2.435 40 0 biogenic,in-vitro IEABRM CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CC2)cc1 ZINC000035897748 521286035 /nfs/dbraw/zinc/28/60/35/521286035.db2.gz SDEYBRLBUGGYPZ-ZFMNYDKASA-N -1 0 446.569 2.385 40 0 IEABRM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1cccc(Br)c1 ZINC000021010349 526307070 /nfs/dbraw/zinc/30/70/70/526307070.db2.gz WPLDLCOATBQWSJ-AWEZNQCLSA-N -1 0 448.364 2.423 40 0 IEABRM Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C(=O)[O-])cc2)cc1 ZINC000003991764 555952141 /nfs/dbraw/zinc/95/21/41/555952141.db2.gz KQWJDELWBIHFNL-HCXYKTFWSA-N -1 0 428.466 2.389 40 0 IEABRM O=C([O-])CN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O ZINC000408595638 555961869 /nfs/dbraw/zinc/96/18/69/555961869.db2.gz XNRZZOYZTBIIFQ-RQZCQDPDSA-N -1 0 436.399 2.396 40 0 IEABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408611547 555977095 /nfs/dbraw/zinc/97/70/95/555977095.db2.gz XLAIBEGDUPGHDI-INIZCTEOSA-N -1 0 434.514 2.431 40 0 IEABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000014225220 556394115 /nfs/dbraw/zinc/39/41/15/556394115.db2.gz MNGJBYGSSMYKAH-UHFFFAOYSA-N -1 0 426.516 2.289 40 0 IEABRM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)c1 ZINC000028241437 556446571 /nfs/dbraw/zinc/44/65/71/556446571.db2.gz KIWNMTIIGZFUKZ-INIZCTEOSA-N -1 0 432.498 2.491 40 0 IEABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCCOC)ccc1OC ZINC000013677637 556555061 /nfs/dbraw/zinc/55/50/61/556555061.db2.gz DMCQATMMVPAVPI-UHFFFAOYSA-N -1 0 449.529 2.012 40 0 IEABRM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5C(C)(C)[C@H]34)[C@@H]2C1=O ZINC000040210117 556633964 /nfs/dbraw/zinc/63/39/64/556633964.db2.gz YMLJWSIWMJJMGD-NKVKSULBSA-N -1 0 436.555 2.165 40 0 IEABRM COc1ccc(C(N)=O)cc1[N-]S(=O)(=O)c1ccc(I)cc1 ZINC000226855148 556685326 /nfs/dbraw/zinc/68/53/26/556685326.db2.gz HAFFKZXEEGFSFU-UHFFFAOYSA-N -1 0 432.239 2.200 40 0 IEABRM CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2n[nH]c(=O)[n-]2)C1 ZINC000019528564 556788069 /nfs/dbraw/zinc/78/80/69/556788069.db2.gz GXSGETHJBYWEFM-XMMPIXPASA-N -1 0 433.512 2.366 40 0 IEABRM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000100771978 557117165 /nfs/dbraw/zinc/11/71/65/557117165.db2.gz SZPHHKGIDOFWOT-MTSZKFMLSA-N -1 0 441.569 2.438 40 0 IEABRM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C)C(=O)[O-])CC1 ZINC000100771512 557117241 /nfs/dbraw/zinc/11/72/41/557117241.db2.gz KIDORVQUOANXCJ-NNXHMXCWSA-N -1 0 441.569 2.438 40 0 IEABRM Cc1cccc(N2C(=O)C3=CC[C@@H](n4[n-]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)c1 ZINC000100930647 557118680 /nfs/dbraw/zinc/11/86/80/557118680.db2.gz ZQSQZUXEKWFBQC-HSALFYBXSA-N -1 0 430.464 2.002 40 0 IEABRM CC1C=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H]1n1[n-]c(=O)n(Cc2ccccc2)c1=O ZINC000100934325 557118945 /nfs/dbraw/zinc/11/89/45/557118945.db2.gz XYTLCKXGZKYPTP-AQNXPRMDSA-N -1 0 430.464 2.083 40 0 IEABRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)[C@H]2C=C[C@@H]1O2 ZINC000169368035 557201742 /nfs/dbraw/zinc/20/17/42/557201742.db2.gz AIWUHOMYUGXUCX-FUMNGEBKSA-N -1 0 440.477 2.031 40 0 IEABRM CCCn1cc(Cl)c(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](CC)O3)n1 ZINC000585282205 557221607 /nfs/dbraw/zinc/22/16/07/557221607.db2.gz ZOFBPGJZCKZPRB-ZDUSSCGKSA-N -1 0 426.882 2.175 40 0 IEABRM Cc1cc(=O)n2[n-]c([C@H]3CCCN(C(=O)CCn4ncc5ccccc5c4=O)C3)cc2n1 ZINC000100138017 557242254 /nfs/dbraw/zinc/24/22/54/557242254.db2.gz UPMPUTDDUUYHAW-KRWDZBQOSA-N -1 0 432.484 2.250 40 0 IEABRM CC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234545 557253327 /nfs/dbraw/zinc/25/33/27/557253327.db2.gz YZOGPDJYYXDKDB-ZBFHGGJFSA-N -1 0 425.533 2.482 40 0 IEABRM CSC[C@@H](CNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)C(=O)[O-] ZINC000013403511 557320392 /nfs/dbraw/zinc/32/03/92/557320392.db2.gz IZSJZIUMRYUOGO-BRMCRPDNSA-N -1 0 442.493 2.366 40 0 IEABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)s1 ZINC000222808189 557388985 /nfs/dbraw/zinc/38/89/85/557388985.db2.gz QQWXEKPDVWOLQJ-UHFFFAOYSA-N -1 0 446.514 2.012 40 0 IEABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(N)=O)cc1C(=O)N1CCC(C)CC1 ZINC000014400384 557445901 /nfs/dbraw/zinc/44/59/01/557445901.db2.gz IGSDCQZPCXMWQI-UHFFFAOYSA-N -1 0 431.514 2.467 40 0 IEABRM COC(=O)c1cc([N-]S(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)cc(C(=O)OC)c1 ZINC000223330584 557459705 /nfs/dbraw/zinc/45/97/05/557459705.db2.gz WINOHLJMIJFARZ-UHFFFAOYSA-N -1 0 440.817 2.149 40 0 IEABRM COc1cccc(N2C(=O)C3=CC[C@@H](n4[n-]c(=O)n(Cc5ccccc5)c4=O)C[C@@H]3C2=O)c1 ZINC000016228049 557471449 /nfs/dbraw/zinc/47/14/49/557471449.db2.gz XQNXNMMTUFNFLS-HOJAQTOUSA-N -1 0 446.463 2.114 40 0 IEABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)cc1 ZINC000223669898 557499973 /nfs/dbraw/zinc/49/99/73/557499973.db2.gz YPTVJIZQAWPUQF-UHFFFAOYSA-N -1 0 434.495 2.414 40 0 IEABRM COc1cc(C2=NN(C(C)=O)[C@H](N[C@@H](Cc3ccccc3)C(=O)[O-])C2)cc(OC)c1OC ZINC000036665005 557518184 /nfs/dbraw/zinc/51/81/84/557518184.db2.gz FBKMIDJMPUHEBL-RXVVDRJESA-N -1 0 441.484 2.280 40 0 IEABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@H]2CC(C)(C)Oc3cc(OC)ccc32)s1 ZINC000223880449 557524907 /nfs/dbraw/zinc/52/49/07/557524907.db2.gz TXYPWFXCXSEJFY-LBPRGKRZSA-N -1 0 426.520 2.476 40 0 IEABRM CC(C)CNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000224381387 557599504 /nfs/dbraw/zinc/59/95/04/557599504.db2.gz HRKSPVBGZWMZSP-UHFFFAOYSA-N -1 0 425.536 2.319 40 0 IEABRM COc1cc(N(CC(=O)[O-])S(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)cc1Cl ZINC000224846096 557658012 /nfs/dbraw/zinc/65/80/12/557658012.db2.gz SOWAXLXGTVERKP-UHFFFAOYSA-N -1 0 443.861 2.408 40 0 IEABRM COc1cccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225155549 557693331 /nfs/dbraw/zinc/69/33/31/557693331.db2.gz PAPPHSQJFMIXBA-UHFFFAOYSA-N -1 0 448.526 2.465 40 0 IEABRM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NC[C@H]3CCCO3)cc2sc1=O ZINC000225679356 557761795 /nfs/dbraw/zinc/76/17/95/557761795.db2.gz KGHUXOGXKVQEMM-CYBMUJFWSA-N -1 0 447.538 2.310 40 0 IEABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1 ZINC000003158339 562932541 /nfs/dbraw/zinc/93/25/41/562932541.db2.gz PLHNVGUEWZFCEH-UHFFFAOYSA-N -1 0 442.526 2.416 40 0 IEABRM O=C([O-])c1cccc(O[C@@H]2CN(CC(=O)Nc3ccc(Br)cc3)C[C@H]2O)c1 ZINC000257301223 568711930 /nfs/dbraw/zinc/71/19/30/568711930.db2.gz RXMRBEQYNUVUGJ-IAGOWNOFSA-N -1 0 435.274 2.210 40 0 IEABRM O=C([N-]S(=O)(=O)c1ccccc1Br)c1ccc(N2CCOCC2)cc1 ZINC000257309059 568715089 /nfs/dbraw/zinc/71/50/89/568715089.db2.gz TZIMQJIHZDMXIS-UHFFFAOYSA-N -1 0 425.304 2.404 40 0 IEABRM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C)C(=O)[O-])CC1 ZINC000100777822 568904649 /nfs/dbraw/zinc/90/46/49/568904649.db2.gz OBTZKGKFJMXNSU-WCXIOVBPSA-N -1 0 441.569 2.438 40 0 IEABRM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C(C)(C)[C@H]34)[C@H]2C1=O ZINC000238950522 569188724 /nfs/dbraw/zinc/18/87/24/569188724.db2.gz YMLJWSIWMJJMGD-KFOMTVSFSA-N -1 0 436.555 2.165 40 0 IEABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1cccc(I)c1 ZINC000033662711 569245618 /nfs/dbraw/zinc/24/56/18/569245618.db2.gz MZLOJLAVDIYESO-UHFFFAOYSA-N -1 0 433.300 2.171 40 0 IEABRM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC(=O)[O-] ZINC000033776446 569246705 /nfs/dbraw/zinc/24/67/05/569246705.db2.gz FOXZLVZAVNQFJV-LICLKQGHSA-N -1 0 448.497 2.453 40 0 IEABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCC(=O)[O-])C2=O)o1 ZINC000033783246 569246845 /nfs/dbraw/zinc/24/68/45/569246845.db2.gz BKDOYPUCNNUQPK-QPEQYQDCSA-N -1 0 434.788 2.276 40 0 IEABRM CC(C)OC(=O)c1cc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc(C(=O)OC(C)C)c1 ZINC000009556220 569297323 /nfs/dbraw/zinc/29/73/23/569297323.db2.gz GZECYWSMZIKHJK-XDNAFOTISA-N -1 0 431.441 2.410 40 0 IEABRM COc1cccc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)c1OCC(=O)[O-] ZINC000261364933 569315778 /nfs/dbraw/zinc/31/57/78/569315778.db2.gz OTSOSJGIEATRHB-GOSISDBHSA-O -1 0 427.462 2.303 40 0 IEABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nn1 ZINC000003096207 569440050 /nfs/dbraw/zinc/44/00/50/569440050.db2.gz VQICTWJJMHIAAD-UHFFFAOYSA-N -1 0 443.510 2.413 40 0 IEABRM O=C([O-])c1ccccc1C(=O)NC[C@H]1Cn2c(-c3ccc4c(c3)OCCO4)cnc2CO1 ZINC000096296407 291338654 /nfs/dbraw/zinc/33/86/54/291338654.db2.gz JZWGINWAPLKKJA-HNNXBMFYSA-N -1 0 435.436 2.348 40 0 biogenic,in-vitro IEABRM CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CC2)cc1 ZINC000035897751 519044227 /nfs/dbraw/zinc/04/42/27/519044227.db2.gz SHEWWNRKBLXNOI-LPWQTFTOSA-N -1 0 446.569 2.340 40 0 IEABRM CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CC2)cc1 ZINC000035897750 519044241 /nfs/dbraw/zinc/04/42/41/519044241.db2.gz SHEWWNRKBLXNOI-GJJHYRHESA-N -1 0 446.569 2.340 40 0 IEABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)c1 ZINC000022525970 521983283 /nfs/dbraw/zinc/98/32/83/521983283.db2.gz OHMKKEJRCIJDEF-UHFFFAOYSA-N -1 0 446.481 2.496 40 0 IEABRM Nc1cccc(S(=O)(=O)[N-]S(=O)(=O)c2nnc(-c3ccccc3Cl)s2)c1 ZINC000016450659 527521574 /nfs/dbraw/zinc/52/15/74/527521574.db2.gz WBIHAJRWNIPCBG-UHFFFAOYSA-N -1 0 430.920 2.108 40 0 IEABRM COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000408549618 555830350 /nfs/dbraw/zinc/83/03/50/555830350.db2.gz VTIDAHDCPMMJQL-CXUHLZMHSA-N -1 0 440.408 2.038 40 0 IEABRM COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)[O-])C2=O)o1 ZINC000035375266 556088620 /nfs/dbraw/zinc/08/86/20/556088620.db2.gz ZFJACSMDBRDEIM-ZECSTPGPSA-N -1 0 444.396 2.020 40 0 IEABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000408692989 556092824 /nfs/dbraw/zinc/09/28/24/556092824.db2.gz AJTUQUUFOJXEPX-UHFFFAOYSA-N -1 0 448.497 2.145 40 0 IEABRM COc1cc(OC)cc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000038756269 556618111 /nfs/dbraw/zinc/61/81/11/556618111.db2.gz UVQXVADTPPUHNM-UHFFFAOYSA-N -1 0 444.469 2.312 40 0 IEABRM CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)[C@H]4CCCO4)[n-]n3c(=O)c2C1 ZINC000019085918 556699681 /nfs/dbraw/zinc/69/96/81/556699681.db2.gz YQUTYBAHQKPTSV-RTBURBONSA-N -1 0 441.532 2.208 40 0 IEABRM CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCC5)C4)[n-]n3c(=O)c2C1 ZINC000019085976 556699730 /nfs/dbraw/zinc/69/97/30/556699730.db2.gz GZFRFELTXHEORS-MRXNPFEDSA-N -1 0 425.533 2.482 40 0 IEABRM CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)[C@@H]4CCCO4)[n-]n3c(=O)c2C1 ZINC000019085912 556699773 /nfs/dbraw/zinc/69/97/73/556699773.db2.gz 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