smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2[O-])CC1 ZINC000021486636 290054654 /nfs/dbraw/zinc/05/46/54/290054654.db2.gz BFFBQQGTYYGIFR-LJQANCHMSA-N -1 3 334.423 2.672 40 10 EFCBHM O=C(NN1C(=O)/C(=C/c2ccco2)SC1=S)c1ccc([O-])cc1 ZINC000005214161 471493037 /nfs/dbraw/zinc/49/30/37/471493037.db2.gz ZCKKDIBIXXYBEJ-WQLSENKSSA-N -1 3 346.389 2.531 40 10 EFCBHM CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1c([O-])ccc2ccccc21 ZINC000005315382 471498405 /nfs/dbraw/zinc/49/84/05/471498405.db2.gz LVSAVIMUURBMMO-INIZCTEOSA-N -1 3 342.420 2.901 40 10 EFCBHM COc1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc(OC)c1[O-] ZINC000008117789 471663361 /nfs/dbraw/zinc/66/33/61/471663361.db2.gz QFRSJVQVMSDWDB-UVTDQMKNSA-N -1 3 348.424 2.866 40 10 EFCBHM N=C1Nc2nc3ccccc3n2[C@H](c2c([O-])ccc3ccccc32)N1 ZINC000022241445 472012255 /nfs/dbraw/zinc/01/22/55/472012255.db2.gz HKWVYIDUKDXEFK-QGZVFWFLSA-N -1 3 329.363 2.991 40 10 EFCBHM Cc1nc2c(c(=O)[n-]1)CN(Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000012117856 471764445 /nfs/dbraw/zinc/76/44/45/471764445.db2.gz PXZMSPHYVIZUCM-UHFFFAOYSA-N -1 3 338.455 2.627 40 10 EFCBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2c(c1)oc(=O)n2C ZINC000016160815 471927770 /nfs/dbraw/zinc/92/77/70/471927770.db2.gz AHKBLMWGYQREJF-PTNGSMBKSA-N -1 3 348.362 2.850 40 10 EFCBHM [O-]c1cccnc1NC(=S)NCc1ccc(N2CCCC2)cc1 ZINC000223951556 545561564 /nfs/dbraw/zinc/56/15/64/545561564.db2.gz SDZYSMKNBUMZHO-UHFFFAOYSA-N -1 3 328.441 2.874 40 10 EFCBHM CN(C)c1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000003999647 282294908 /nfs/dbraw/zinc/29/49/08/282294908.db2.gz PSBAHRQDIWLSSI-QZTJIDSGSA-N -1 3 335.407 2.922 40 10 biogenic EFCBHM Nc1ccc(OCCCc2c(=O)[n-]c(N)nc2-c2ccccc2)cc1 ZINC000017040441 211946291 /nfs/dbraw/zinc/94/62/91/211946291.db2.gz FJTXAEOSTYUHDO-UHFFFAOYSA-N -1 3 336.395 2.613 40 10 EFCBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2ccncc2)c[nH]1 ZINC000096296188 473372079 /nfs/dbraw/zinc/37/20/79/473372079.db2.gz XQEBXDHUXJOCEN-KRWDZBQOSA-N -1 3 336.395 2.751 40 10 biogenic,in-vitro EFCBHM O=C1c2ccccc2C(=O)N1Cc1cc(Br)ccc1[O-] ZINC000001724545 471395909 /nfs/dbraw/zinc/39/59/09/471395909.db2.gz GAVLKKLOKMACDC-UHFFFAOYSA-N -1 3 332.153 2.951 40 10 EFCBHM O=C1c2cc3nc4ccccc4nc3cc2C(=O)c2c(O)ccc([O-])c21 ZINC000005639784 285015259 /nfs/dbraw/zinc/01/52/59/285015259.db2.gz UAGYMKKTFLKAET-UHFFFAOYSA-N -1 3 342.310 2.970 40 10 EFCBHM CCN(CC)CCOc1cccc2c1C(=O)c1c([O-])cccc1C2=O ZINC000004783342 210277111 /nfs/dbraw/zinc/27/71/11/210277111.db2.gz YYONKABVTKIICL-UHFFFAOYSA-N -1 3 339.391 2.888 40 10 EFCBHM CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1c([O-])ccc2ccccc21 ZINC000005315387 285669628 /nfs/dbraw/zinc/66/96/28/285669628.db2.gz LVSAVIMUURBMMO-MRXNPFEDSA-N -1 3 342.420 2.901 40 10 EFCBHM CN(Cc1cc(Cl)cn1C)Cc1cc(=O)oc2cc([O-])c(O)cc12 ZINC000097376378 472493495 /nfs/dbraw/zinc/49/34/95/472493495.db2.gz WNJIODGKQGRXLT-UHFFFAOYSA-N -1 3 348.786 2.828 40 10 EFCBHM N=C1Nc2nc3ccccc3n2[C@@H](c2c([O-])ccc3ccccc32)N1 ZINC000022241447 283410150 /nfs/dbraw/zinc/41/01/50/283410150.db2.gz HKWVYIDUKDXEFK-KRWDZBQOSA-N -1 3 329.363 2.991 40 10 EFCBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2cccnc2)c[nH]1 ZINC000072322046 202364201 /nfs/dbraw/zinc/36/42/01/202364201.db2.gz BRUQRFAHHGZHDZ-KRWDZBQOSA-N -1 3 336.395 2.751 40 10 biogenic,in-vitro EFCBHM Cc1oc2c(ccc([O-])c2CNCCO)c(=O)c1-c1ccccc1 ZINC000057312265 294039651 /nfs/dbraw/zinc/03/96/51/294039651.db2.gz MYWZZVLICRQXQC-UHFFFAOYSA-N -1 3 325.364 2.556 40 10 EFCBHM N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000032109460 283268730 /nfs/dbraw/zinc/26/87/30/283268730.db2.gz YSYOUYKOGRQXMB-OYVPBVRLSA-N -1 3 340.286 2.574 40 10 EFCBHM O=[N+]([O-])c1ccc([O-])c(CN2CCC(O)(c3ccccc3)CC2)c1 ZINC000001562757 471393926 /nfs/dbraw/zinc/39/39/26/471393926.db2.gz RWOBIMONSFQVQE-UHFFFAOYSA-N -1 3 328.368 2.784 40 10 EFCBHM Nc1ccc(OCc2nc(-c3ccc(Br)o3)n[n-]2)cc1 ZINC000062719594 472747066 /nfs/dbraw/zinc/74/70/66/472747066.db2.gz VQMGMIPEEJEZCQ-UHFFFAOYSA-N -1 3 335.161 2.988 40 10 EFCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(Br)c2)S1 ZINC000408735492 476972682 /nfs/dbraw/zinc/97/26/82/476972682.db2.gz QPFXQQZJLNEVJD-POHAHGRESA-N -1 3 325.187 2.556 40 10 EFCBHM COc1cccc2c1C(=O)c1c(O)c3ccc(O)cc3c([O-])c1C2=O ZINC000006019156 1098013280 /nfs/dbraw/zinc/01/32/80/1098013280.db2.gz HVWINTHXQUZYHP-UHFFFAOYSA-N -1 3 336.299 2.741 40 10 EFCBHM CN(C)c1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000003999650 282294917 /nfs/dbraw/zinc/29/49/17/282294917.db2.gz PSBAHRQDIWLSSI-ROUUACIJSA-N -1 3 335.407 2.922 40 10 biogenic EFCBHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000019576591 212045913 /nfs/dbraw/zinc/04/59/13/212045913.db2.gz CXPFGJRDCVPCKZ-UHFFFAOYSA-N -1 3 342.418 2.788 40 10 EFCBHM CCc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)OC)c2)cc1 ZINC000094992755 218272028 /nfs/dbraw/zinc/27/20/28/218272028.db2.gz SLBHSCQIKMNWPP-UHFFFAOYSA-N -1 3 335.381 2.542 40 10 EFCBHM CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)c(OCC)c1 ZINC000033621858 471985181 /nfs/dbraw/zinc/98/51/81/471985181.db2.gz HJSPCTGJLDLRCV-ZSOIEALJSA-N -1 3 334.397 2.590 40 10 EFCBHM O=C1OCCN1c1cccc(CNCc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000066974101 215100240 /nfs/dbraw/zinc/10/02/40/215100240.db2.gz YTJWRRPUSRAGKD-UHFFFAOYSA-N -1 3 343.339 2.547 40 10 EFCBHM COc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)cc(OC)c1[O-] ZINC000041083640 286190117 /nfs/dbraw/zinc/19/01/17/286190117.db2.gz AKUWJDDJPJWMOG-SSTMENMXSA-N -1 3 345.380 2.576 40 10 EFCBHM [O-]c1ccccc1CN1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)no1 ZINC000015674103 471914348 /nfs/dbraw/zinc/91/43/48/471914348.db2.gz PACJWWBFAYKTQW-CVEARBPZSA-N -1 3 337.379 2.750 40 10 biogenic,in-vitro EFCBHM CCN1CCCc2cc(CN3CCc4c(nc(C)[n-]c4=O)C3)ccc21 ZINC000019527297 471982365 /nfs/dbraw/zinc/98/23/65/471982365.db2.gz SQGXXUVECWPRHO-UHFFFAOYSA-N -1 3 338.455 2.821 40 10 EFCBHM [O-]c1cc2c(cc1[C@H](c1ccc(F)cc1)N1CCOCC1)OCO2 ZINC000031771978 472394307 /nfs/dbraw/zinc/39/43/07/472394307.db2.gz UEKWHYLQFCQSFJ-SFHVURJKSA-N -1 3 331.343 2.682 40 10 EFCBHM O=[N+]([O-])c1ccc([O-])c(CNCc2cccnc2N2CCCCC2)c1 ZINC000078394164 472709836 /nfs/dbraw/zinc/70/98/36/472709836.db2.gz GNJDEIFJKJROGH-UHFFFAOYSA-N -1 3 342.399 2.976 40 10 EFCBHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c(C)c1C ZINC000074935904 473100865 /nfs/dbraw/zinc/10/08/65/473100865.db2.gz IRONXARBPHRWED-UHFFFAOYSA-N -1 3 335.381 2.842 40 10 EFCBHM Cc1noc(C)c1CCC(=O)NCc1ccc2cccnc2c1[O-] ZINC000585141338 479299415 /nfs/dbraw/zinc/29/94/15/479299415.db2.gz UFJOLDPALBJCJA-UHFFFAOYSA-N -1 3 325.368 2.794 40 10 EFCBHM CCN(CC)c1ccc(CN2CCc3c(=O)[n-]c(C)nc3C2)c(O)c1 ZINC000019526490 202010152 /nfs/dbraw/zinc/01/01/52/202010152.db2.gz SJSMZZLSCMQUBK-UHFFFAOYSA-N -1 3 342.443 2.601 40 10 EFCBHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(N2CCCCC2)cc1 ZINC000049740509 472961425 /nfs/dbraw/zinc/96/14/25/472961425.db2.gz ONGTZEWIOJZHBD-UHFFFAOYSA-N -1 3 349.456 2.760 40 10 EFCBHM COc1cc(/C=C2/C(=N)N3C(C)=CSC3=NC2=O)cc(OC)c1[O-] ZINC000102446436 286189997 /nfs/dbraw/zinc/18/99/97/286189997.db2.gz IQYOCGMXJHSJHR-SSTMENMXSA-N -1 3 345.380 2.576 40 10 EFCBHM [O-]c1cc2c(cc1[C@@H](c1ccc(F)cc1)N1CCOCC1)OCO2 ZINC000031771979 472393396 /nfs/dbraw/zinc/39/33/96/472393396.db2.gz UEKWHYLQFCQSFJ-GOSISDBHSA-N -1 3 331.343 2.682 40 10 EFCBHM COc1ccccc1[C@H](c1cc2c(cc1[O-])OCO2)N1CCOCC1 ZINC000031772451 472393850 /nfs/dbraw/zinc/39/38/50/472393850.db2.gz CSQQCASHAULUEU-LJQANCHMSA-N -1 3 343.379 2.551 40 10 EFCBHM CN1C(=O)/C(=C\c2cc(Br)c([O-])cc2O)SC1=S ZINC000408719214 476972892 /nfs/dbraw/zinc/97/28/92/476972892.db2.gz NJOWMBMXTLRLIP-YCRREMRBSA-N -1 3 346.227 2.691 40 10 EFCBHM CN(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000003999648 471456507 /nfs/dbraw/zinc/45/65/07/471456507.db2.gz PSBAHRQDIWLSSI-MSOLQXFVSA-N -1 3 335.407 2.922 40 10 biogenic EFCBHM COc1ccc(N2CCN(C(=S)c3ccc([O-])cc3)CC2)cc1 ZINC000009331357 471713311 /nfs/dbraw/zinc/71/33/11/471713311.db2.gz NJJIKAMSRVNJEG-UHFFFAOYSA-N -1 3 328.437 2.899 40 10 EFCBHM O=c1c(-c2ccc(Cl)cc2)coc2c1ccc([O-])c2CNCCO ZINC000057312260 472414373 /nfs/dbraw/zinc/41/43/73/472414373.db2.gz QRYCYYJIMUSKGS-UHFFFAOYSA-N -1 3 345.782 2.901 40 10 EFCBHM CCCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000409027095 476976956 /nfs/dbraw/zinc/97/69/56/476976956.db2.gz YLFKPZFRFUSUHB-ZROIWOOFSA-N -1 3 334.397 2.590 40 10 EFCBHM CCc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1OC ZINC000074935050 203297089 /nfs/dbraw/zinc/29/70/89/203297089.db2.gz IQYYRIOKPOKSBN-UHFFFAOYSA-N -1 3 335.381 2.787 40 10 EFCBHM CN1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2[O-])CC1 ZINC000021486638 290056251 /nfs/dbraw/zinc/05/62/51/290056251.db2.gz BFFBQQGTYYGIFR-IBGZPJMESA-N -1 3 334.423 2.672 40 10 EFCBHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C ZINC000055545902 214328287 /nfs/dbraw/zinc/32/82/87/214328287.db2.gz CVFCUVRQFUQYHW-UHFFFAOYSA-N -1 3 335.381 2.842 40 10 EFCBHM Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[n-]c(C)nc2C1 ZINC000019570680 212043702 /nfs/dbraw/zinc/04/37/02/212043702.db2.gz OYAMSSOFZJXTCK-UHFFFAOYSA-N -1 3 338.455 2.958 40 10 EFCBHM CCN(CC)c1ccc(CN2CCc3c(nc(C)[n-]c3=O)C2)cc1 ZINC000019526502 212038072 /nfs/dbraw/zinc/03/80/72/212038072.db2.gz LAOWSBBQQYHNKJ-UHFFFAOYSA-N -1 3 326.444 2.895 40 10 EFCBHM CCN(CC)CCOc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000004783303 210277313 /nfs/dbraw/zinc/27/73/13/210277313.db2.gz VTJBLEXKAAZZSL-UHFFFAOYSA-N -1 3 339.391 2.888 40 10 EFCBHM COc1ccc2ccccc2c1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000005562599 471510993 /nfs/dbraw/zinc/51/09/93/471510993.db2.gz WRNXEHVOVZMUBR-DHDCSXOGSA-N -1 3 326.377 2.955 40 10 EFCBHM N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000041076779 472043490 /nfs/dbraw/zinc/04/34/90/472043490.db2.gz IZPQCZVXRYOFQI-ZWGDPFMXSA-N -1 3 338.348 2.653 40 10 EFCBHM [O-]c1ccccc1CNC1(Cc2cc(-c3ccccn3)on2)COC1 ZINC000067898278 215246099 /nfs/dbraw/zinc/24/60/99/215246099.db2.gz JKYIZNOWMGDZBB-UHFFFAOYSA-N -1 3 337.379 2.544 40 10 biogenic,in-vitro EFCBHM CN(C)c1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1 ZINC000003999649 289411950 /nfs/dbraw/zinc/41/19/50/289411950.db2.gz PSBAHRQDIWLSSI-ZWKOTPCHSA-N -1 3 335.407 2.922 40 10 biogenic EFCBHM COc1ccccc1[C@@H](c1cc2c(cc1[O-])OCO2)N1CCOCC1 ZINC000031772453 295386304 /nfs/dbraw/zinc/38/63/04/295386304.db2.gz CSQQCASHAULUEU-IBGZPJMESA-N -1 3 343.379 2.551 40 10 EFCBHM CC(=O)Nc1cccc2c1C(=O)c1c([O-])c3ccccc3c(O)c1C2=O ZINC000005086137 471485418 /nfs/dbraw/zinc/48/54/18/471485418.db2.gz LABURFFEYCMWBC-UHFFFAOYSA-N -1 3 347.326 2.985 40 10 EFCBHM CC(=O)Nc1cccc2c1C(=O)c1c(O)c3ccccc3c([O-])c1C2=O ZINC000005086137 471485422 /nfs/dbraw/zinc/48/54/22/471485422.db2.gz LABURFFEYCMWBC-UHFFFAOYSA-N -1 3 347.326 2.985 40 10 EFCBHM CCCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000409025350 476976678 /nfs/dbraw/zinc/97/66/78/476976678.db2.gz UMRGJIADRBHZQL-GDNBJRDFSA-N -1 3 348.424 2.981 40 10 EFCBHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c(C)c1 ZINC000047454243 472715442 /nfs/dbraw/zinc/71/54/42/472715442.db2.gz WBFGGBFNSMASIM-UHFFFAOYSA-N -1 3 335.381 2.842 40 10 EFCBHM CCc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000189425892 474394083 /nfs/dbraw/zinc/39/40/83/474394083.db2.gz XHIWVLLZFPFEER-UHFFFAOYSA-N -1 3 334.397 2.714 40 10 EFCBHM