smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C=CC[C@H]([C@H](O)[C@H](c2ccccc2)c2c([O-])cc(O)c3c2O[C@H](c2ccccc2)CC3=O)O1 ZINC000095911780 560057920 /nfs/dbraw/zinc/05/79/20/560057920.db2.gz DMRJPGBYRJDSKA-WWUAOZGZSA-N -1 1 472.493 4.169 1 0 biogenic,in-vitro JIAFMM Cn1ccnc1S(=O)(=O)[N-]c1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000027322839 563042905 /nfs/dbraw/zinc/04/29/05/563042905.db2.gz LQTZORITLMTFBO-OAQYLSRUSA-N -1 1 483.590 4.081 1 0 JIAFMM COc1cc2c(cc1[N-]S(C)(=O)=O)CC[C@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 ZINC000040406569 563140189 /nfs/dbraw/zinc/14/01/89/563140189.db2.gz ROVRBXREIUKAQI-LJQANCHMSA-N -1 1 461.653 4.016 1 0 JIAFMM COc1c2c(ccc1[N-]S(C)(=O)=O)[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)CC2 ZINC000040915194 563155479 /nfs/dbraw/zinc/15/54/79/563155479.db2.gz OHUQTXKKRXPGRG-IBGZPJMESA-N -1 1 461.653 4.016 1 0 JIAFMM C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([O-])cc1Cl ZINC000043013103 563164271 /nfs/dbraw/zinc/16/42/71/563164271.db2.gz HCVJPQNTGDAVPA-LLVKDONJSA-N -1 1 452.857 4.103 1 0 JIAFMM COc1cc2cc(C(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)c(=O)oc2cc1OC ZINC000049048682 563199712 /nfs/dbraw/zinc/19/97/12/563199712.db2.gz JGXBOGGNWFQSKQ-UHFFFAOYSA-N -1 1 479.510 4.150 1 0 JIAFMM CCC(CC)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000013756565 562988692 /nfs/dbraw/zinc/98/86/92/562988692.db2.gz RITIXPBLKVIIFG-JOCHJYFZSA-N -1 1 471.579 4.325 1 0 JIAFMM COc1cc(OC)c(OC(=O)CS(=O)(=O)[N-]c2c(C(C)C)cccc2C(C)C)c(OC)c1 ZINC000026742365 563034745 /nfs/dbraw/zinc/03/47/45/563034745.db2.gz IDUPSFPZQXYKRL-UHFFFAOYSA-N -1 1 465.568 4.307 1 0 JIAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@@H](C(=O)N1CCOCC1)c1ccccc1 ZINC000038149626 563132042 /nfs/dbraw/zinc/13/20/42/563132042.db2.gz CWFLKUZQTTZOMJ-LJQANCHMSA-N -1 1 490.444 4.425 1 0 JIAFMM COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[n-]2)cc1 ZINC000045347600 563191422 /nfs/dbraw/zinc/19/14/22/563191422.db2.gz DZSGSFCTIPZOOS-UHFFFAOYSA-N -1 1 450.347 4.407 1 0 JIAFMM CCOc1ccc(OCC)c(NC(=O)[C@H]([N-]S(=O)(=O)c2cccs2)c2ccccc2)c1 ZINC000008592797 562943251 /nfs/dbraw/zinc/94/32/51/562943251.db2.gz UNTVNNCYRAZRKK-OAQYLSRUSA-N -1 1 460.577 4.204 1 0 JIAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)[O-])c1Cl ZINC000013560313 562975380 /nfs/dbraw/zinc/97/53/80/562975380.db2.gz IZUABFNPDCYSGH-UHFFFAOYSA-N -1 1 469.928 4.066 1 0 JIAFMM O=C([O-])C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1 ZINC000028568837 563070093 /nfs/dbraw/zinc/07/00/93/563070093.db2.gz OKEKRFLAQTYOCR-IBGZPJMESA-N -1 1 457.534 4.347 1 0 JIAFMM O=C1C=CC[C@H]([C@H](O)[C@@H](c2ccccc2)c2c([O-])cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1 ZINC000040872943 563151587 /nfs/dbraw/zinc/15/15/87/563151587.db2.gz NVXSIKNLZGNCDG-XLQFRCBESA-N -1 1 472.493 4.169 1 0 biogenic,in-vitro JIAFMM CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000045258007 563182867 /nfs/dbraw/zinc/18/28/67/563182867.db2.gz PAAMUZRSULOIPW-UHFFFAOYSA-N -1 1 488.949 4.310 1 0 JIAFMM O=CN([O-])[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccn1 ZINC000013471934 562965628 /nfs/dbraw/zinc/96/56/28/562965628.db2.gz YHQIGEQPWJUUHA-FQEVSTJZSA-N -1 1 482.436 4.135 1 0 JIAFMM O=C([O-])C1N=C(c2sccc2NC(=O)Cc2c3ccccc3[nH]c2-c2ccccc2)NC(=O)C1=O ZINC000003583268 562927210 /nfs/dbraw/zinc/92/72/10/562927210.db2.gz WUXVBWTZWZFCCU-UHFFFAOYSA-N -1 1 486.509 4.232 1 0 JIAFMM COC(=O)C(=C([O-])C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000017216087 563013908 /nfs/dbraw/zinc/01/39/08/563013908.db2.gz ITBXDEYYSLVXDZ-QGZVFWFLSA-N -1 1 469.925 4.059 1 0 JIAFMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC[C@@H]1COc2ccc(Br)cc2O1 ZINC000028714338 563077611 /nfs/dbraw/zinc/07/76/11/563077611.db2.gz GPJOWCIHEXMIKL-OABKPEDSSA-N -1 1 478.320 4.000 1 0 JIAFMM COc1ccc(C(=O)CSc2nc(Cc3ccc(Br)cc3)c(C)c(=O)[n-]2)cc1 ZINC000029058537 563093763 /nfs/dbraw/zinc/09/37/63/563093763.db2.gz RCEBENIDDRPEGU-UHFFFAOYSA-N -1 1 459.365 4.415 1 0 JIAFMM CCC[C@H](c1cccc([N-]S(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761716 562990136 /nfs/dbraw/zinc/99/01/36/562990136.db2.gz ZCSGMVSDPDUOEO-LJQANCHMSA-N -1 1 485.606 4.471 1 0 JIAFMM COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N[C@H](C)c4ccccc4)oc(=O)c3c2C)cc1 ZINC000026186668 563024092 /nfs/dbraw/zinc/02/40/92/563024092.db2.gz JIKNMJSADNYLOE-MRXNPFEDSA-N -1 1 465.531 4.479 1 0 JIAFMM O=C(NCCCCCCSc1ncc(Cc2cccnc2)c(=O)[n-]1)c1ccc(Cl)cc1 ZINC000027320008 563042795 /nfs/dbraw/zinc/04/27/95/563042795.db2.gz DWXXZBAKIDDLSP-UHFFFAOYSA-N -1 1 456.999 4.492 1 0 JIAFMM CC(C)(C)C1CCC2(CN(C(C)(C)C)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028526103 563067783 /nfs/dbraw/zinc/06/77/83/563067783.db2.gz SXHGBUOMJXXNES-UHFFFAOYSA-N -1 1 467.618 4.463 1 0 JIAFMM CC(C)(C)C1CCC2(CN(C(C)(C)C)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028526103 563067785 /nfs/dbraw/zinc/06/77/85/563067785.db2.gz SXHGBUOMJXXNES-UHFFFAOYSA-N -1 1 467.618 4.463 1 0 JIAFMM Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OCc2nn[n-]n2)cc1 ZINC000028978773 563090317 /nfs/dbraw/zinc/09/03/17/563090317.db2.gz NBFRRRJCTCLCOO-UHFFFAOYSA-N -1 1 474.468 4.159 1 0 JIAFMM Cc1cc(NC(=O)CC(=O)[O-])cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1 ZINC000038453646 563134574 /nfs/dbraw/zinc/13/45/74/563134574.db2.gz HCQUAEYYTNDJIM-UHFFFAOYSA-N -1 1 467.927 4.133 1 0 JIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4)c3O)[nH]c2c1 ZINC000014956893 563007793 /nfs/dbraw/zinc/00/77/93/563007793.db2.gz FXBYCOIBSNRTHQ-INIZCTEOSA-N -1 1 478.892 4.183 1 0 JIAFMM O=C([O-])C[C@H](c1cnc[nH]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028130218 563057228 /nfs/dbraw/zinc/05/72/28/563057228.db2.gz OEZOBCNXXBNPAD-CQSZACIVSA-N -1 1 492.381 4.367 1 0 JIAFMM COCc1ncc([C@@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1 ZINC000028570695 563070838 /nfs/dbraw/zinc/07/08/38/563070838.db2.gz YKGDXSKYOQQGRW-MRXNPFEDSA-N -1 1 472.636 4.475 1 0 JIAFMM O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[n-]3)n2)o1 ZINC000029136148 563098206 /nfs/dbraw/zinc/09/82/06/563098206.db2.gz GHJDYBSUAPPIGA-UHFFFAOYSA-N -1 1 452.474 4.311 1 0 JIAFMM O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nn[n-]n3)n2)o1 ZINC000029136148 563098207 /nfs/dbraw/zinc/09/82/07/563098207.db2.gz GHJDYBSUAPPIGA-UHFFFAOYSA-N -1 1 452.474 4.311 1 0 JIAFMM CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(=O)[O-])cc6)ccc54)nc32)CC1 ZINC000040401690 563139581 /nfs/dbraw/zinc/13/95/81/563139581.db2.gz XFHXEJDPACITOO-UHFFFAOYSA-N -1 1 452.518 4.223 1 0 JIAFMM COc1ccc([C@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1 ZINC000003962016 562931072 /nfs/dbraw/zinc/93/10/72/562931072.db2.gz MSGZVCWOFQOMDA-SFHVURJKSA-N -1 1 452.580 4.276 1 0 JIAFMM O=C(NCc1nn[n-]n1)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1 ZINC000013534774 562972550 /nfs/dbraw/zinc/97/25/50/562972550.db2.gz JPMLNAZNRRYWQE-UHFFFAOYSA-N -1 1 491.342 4.351 1 0 JIAFMM CCCc1ccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 ZINC000025988148 563021082 /nfs/dbraw/zinc/02/10/82/563021082.db2.gz DFHTYEKEXQDADI-YNJKOYDBSA-N -1 1 481.637 4.173 1 0 JIAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(C)C)cc1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026488067 563028439 /nfs/dbraw/zinc/02/84/39/563028439.db2.gz XXOYKWAQHGQSOT-YNJKOYDBSA-N -1 1 481.637 4.344 1 0 JIAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(Cc3ccccc3)c2OC1(C)C ZINC000085595310 560063862 /nfs/dbraw/zinc/06/38/62/560063862.db2.gz CTXSNSAKPASTMK-IXBMJNHSSA-N -1 1 464.514 4.173 1 0 biogenic,in-vitro JIAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(Cc3ccccc3)c2OC1(C)C ZINC000085595310 560063864 /nfs/dbraw/zinc/06/38/64/560063864.db2.gz CTXSNSAKPASTMK-IXBMJNHSSA-N -1 1 464.514 4.173 1 0 biogenic,in-vitro JIAFMM Cc1cc(C)cc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956843 563007608 /nfs/dbraw/zinc/00/76/08/563007608.db2.gz UVIJWRMLDILQQM-GOSISDBHSA-N -1 1 472.501 4.146 1 0 JIAFMM C[NH+](C)CC(C)(C)CNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964448 563008677 /nfs/dbraw/zinc/00/86/77/563008677.db2.gz BJABRDLQNRAIQC-UHFFFAOYSA-N -1 1 459.612 4.064 1 0 JIAFMM COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)[O-] ZINC000014965067 563009053 /nfs/dbraw/zinc/00/90/53/563009053.db2.gz ZIVNAJURFUWIOI-UHFFFAOYSA-N -1 1 470.272 4.356 1 0 JIAFMM O=C(Nc1nccs1)c1c([O-])c2cccc([S@](=O)C(F)(F)F)c2nc1C(F)(F)F ZINC000029231975 563099065 /nfs/dbraw/zinc/09/90/65/563099065.db2.gz YJOKIANTWZWWKN-GDLZYMKVSA-N -1 1 455.361 4.295 1 0 JIAFMM O=C([N-]CCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)C(F)(F)F ZINC000040575862 563146478 /nfs/dbraw/zinc/14/64/78/563146478.db2.gz BNCOBPPDSHXQLW-XMMPIXPASA-N -1 1 454.448 4.239 1 0 JIAFMM O=C([O-])c1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc54)CC3)ccc2c1=O ZINC000002007421 562924515 /nfs/dbraw/zinc/92/45/15/562924515.db2.gz CBYQZVHEBOKXCG-UHFFFAOYSA-N -1 1 466.465 4.420 1 0 JIAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCCC[N@@H+]2CCCC[C@H]2C)c(C(=O)[O-])c1OC ZINC000014965123 563009121 /nfs/dbraw/zinc/00/91/21/563009121.db2.gz DWPRZEQNQFZDNF-GOSISDBHSA-N -1 1 489.638 4.433 1 0 JIAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCCC[N@H+]2CCCC[C@H]2C)c(C(=O)[O-])c1OC ZINC000014965123 563009123 /nfs/dbraw/zinc/00/91/23/563009123.db2.gz DWPRZEQNQFZDNF-GOSISDBHSA-N -1 1 489.638 4.433 1 0 JIAFMM COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2nn[n-]n2)c1 ZINC000028220570 563057888 /nfs/dbraw/zinc/05/78/88/563057888.db2.gz SSPUCOWJOYUIGO-UHFFFAOYSA-N -1 1 497.511 4.272 1 0 JIAFMM COc1ccc(C(=O)CSc2nc(Cc3ccccc3Br)c(C)c(=O)[n-]2)cc1 ZINC000029058654 563093779 /nfs/dbraw/zinc/09/37/79/563093779.db2.gz GLMJUKHASYUQHR-UHFFFAOYSA-N -1 1 459.365 4.415 1 0 JIAFMM O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@H]2CCC[N@H+]2[C@@H]1c1ccc2ccccc2c1 ZINC000035271543 563119718 /nfs/dbraw/zinc/11/97/18/563119718.db2.gz KYRFXCZAOWHNCK-ZGFBMJKBSA-N -1 1 480.501 4.017 1 0 JIAFMM COc1ccc(-c2oc3cc(OC)c(OC)c(=O)c-3c([O-])c2OC)cc1OC(=O)c1ccccc1 ZINC000040874123 563151954 /nfs/dbraw/zinc/15/19/54/563151954.db2.gz ZOSSZDQPAOYKCU-UHFFFAOYSA-N -1 1 478.453 4.419 1 0 biogenic,in-vitro JIAFMM COc1ccc(-c2oc3cc(OC)c(OC)c([O-])c3c(=O)c2OC)cc1OC(=O)c1ccccc1 ZINC000040874123 563151955 /nfs/dbraw/zinc/15/19/55/563151955.db2.gz ZOSSZDQPAOYKCU-UHFFFAOYSA-N -1 1 478.453 4.419 1 0 biogenic,in-vitro JIAFMM O=C([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1 ZINC000012428646 526394056 /nfs/dbraw/zinc/39/40/56/526394056.db2.gz FXSIPIBKXVOZHF-ZUAJZXQQSA-N -1 1 476.558 4.272 2 0 JIAFMM CCc1c(CC(N)=O)c2cc(OCCC[P@](=O)([O-])O)c(C(C)C)cc2n1Cc1ccccc1 ZINC000013446181 562964126 /nfs/dbraw/zinc/96/41/26/562964126.db2.gz LBUQQWMQJWZCFC-UHFFFAOYSA-N -1 1 472.522 4.350 1 0 JIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(F)c(Cl)c4)c3O)[nH]c2c1 ZINC000014956955 563007813 /nfs/dbraw/zinc/00/78/13/563007813.db2.gz APQDQWINBMDYJM-CQSZACIVSA-N -1 1 496.882 4.322 1 0 JIAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(CC(=O)[O-])c2C)c1Cl ZINC000013801615 562994133 /nfs/dbraw/zinc/99/41/33/562994133.db2.gz NUYSJKGYSZVXDM-UHFFFAOYSA-N -1 1 497.982 4.303 1 0 JIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(Cl)cc4)c3O)[nH]c2c1 ZINC000014957038 563007737 /nfs/dbraw/zinc/00/77/37/563007737.db2.gz DKGHIUFVWYTNAF-INIZCTEOSA-N -1 1 478.892 4.183 1 0 JIAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCCC[N@@H+]2CCCC[C@@H]2C)c(C(=O)[O-])c1OC ZINC000014965119 563009046 /nfs/dbraw/zinc/00/90/46/563009046.db2.gz DWPRZEQNQFZDNF-SFHVURJKSA-N -1 1 489.638 4.433 1 0 JIAFMM CCc1ccc([N-]S(=O)(=O)c2ccccc2NCCC[N@H+]2CCCC[C@@H]2C)c(C(=O)[O-])c1OC ZINC000014965119 563009047 /nfs/dbraw/zinc/00/90/47/563009047.db2.gz DWPRZEQNQFZDNF-SFHVURJKSA-N -1 1 489.638 4.433 1 0 JIAFMM CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@H](CC(=O)[O-])c2cnc[nH]2)cc1 ZINC000028336495 563060002 /nfs/dbraw/zinc/06/00/02/563060002.db2.gz ARIXIUMAGVRJDS-HSZRJFAPSA-N -1 1 489.569 4.177 1 0 JIAFMM O=C([O-])[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)C1CCCCC1 ZINC000028363548 563061872 /nfs/dbraw/zinc/06/18/72/563061872.db2.gz JEIDTZPERCHWAM-NRFANRHFSA-N -1 1 451.633 4.028 1 0 JIAFMM O=C([O-])[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)CC1CCCCC1 ZINC000028380398 563062925 /nfs/dbraw/zinc/06/29/25/563062925.db2.gz TUKHMWYVKVFEJD-QFIPXVFZSA-N -1 1 465.660 4.276 1 0 JIAFMM O=C([O-])C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1 ZINC000028568865 563070144 /nfs/dbraw/zinc/07/01/44/563070144.db2.gz YTKGKCKBCJZBIX-MRXNPFEDSA-N -1 1 453.568 4.133 1 0 JIAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000028975590 563090142 /nfs/dbraw/zinc/09/01/42/563090142.db2.gz UTJVVBHKHKDVLB-UHFFFAOYSA-N -1 1 452.385 4.248 1 0 JIAFMM COc1cc2c(cc1[N-]S(C)(=O)=O)CCC[C@@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 ZINC000040914715 563155311 /nfs/dbraw/zinc/15/53/11/563155311.db2.gz ZZWURKKCOBTTRB-FQEVSTJZSA-N -1 1 475.680 4.406 1 0 JIAFMM CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000040935293 563157646 /nfs/dbraw/zinc/15/76/46/563157646.db2.gz WKZSYTYBAIJRJA-UHFFFAOYSA-N -1 1 455.604 4.170 1 0 JIAFMM O=CN([O-])[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccn1 ZINC000013471935 562965705 /nfs/dbraw/zinc/96/57/05/562965705.db2.gz YHQIGEQPWJUUHA-HXUWFJFHSA-N -1 1 482.436 4.135 1 0 JIAFMM O=C([O-])C[C@@H](c1cnc2ccccc2c1)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O ZINC000013587683 562977233 /nfs/dbraw/zinc/97/72/33/562977233.db2.gz ILIAIJBQDWEDLF-CYFREDJKSA-N -1 1 458.562 4.375 1 0 JIAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C(=O)[O-])c2C)c1Cl ZINC000013801612 562994059 /nfs/dbraw/zinc/99/40/59/562994059.db2.gz IIDHJDCIIQVNRQ-UHFFFAOYSA-N -1 1 483.955 4.374 1 0 JIAFMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC[C@H]1COc2ccc(Br)cc2O1 ZINC000028714339 563077617 /nfs/dbraw/zinc/07/76/17/563077617.db2.gz GPJOWCIHEXMIKL-CZVDMKNNSA-N -1 1 478.320 4.000 1 0 JIAFMM c1nn2c(ncc(-c3ccc(OCc4ccccc4)cc3)c2C2CCOCC2)c1-c1nnn[n-]1 ZINC000034820025 563116610 /nfs/dbraw/zinc/11/66/10/563116610.db2.gz NWKKTLWXJZNFSB-UHFFFAOYSA-N -1 1 453.506 4.049 1 0 JIAFMM c1nn2c(ncc(-c3ccc(OCc4ccccc4)cc3)c2C2CCOCC2)c1-c1nn[n-]n1 ZINC000034820025 563116611 /nfs/dbraw/zinc/11/66/11/563116611.db2.gz NWKKTLWXJZNFSB-UHFFFAOYSA-N -1 1 453.506 4.049 1 0 JIAFMM COc1c2c(ccc1[N-]S(C)(=O)=O)[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)CC2 ZINC000040915192 563155486 /nfs/dbraw/zinc/15/54/86/563155486.db2.gz OHUQTXKKRXPGRG-LJQANCHMSA-N -1 1 461.653 4.016 1 0 JIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(Cl)c4)c3O)[nH]c2c1 ZINC000014956889 563007753 /nfs/dbraw/zinc/00/77/53/563007753.db2.gz FXBYCOIBSNRTHQ-MRXNPFEDSA-N -1 1 478.892 4.183 1 0 JIAFMM CC[NH+](CC)CCCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964439 563008640 /nfs/dbraw/zinc/00/86/40/563008640.db2.gz TXKLMMKEDBOWEE-UHFFFAOYSA-N -1 1 459.612 4.208 1 0 JIAFMM CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)[O-] ZINC000026983920 563038758 /nfs/dbraw/zinc/03/87/58/563038758.db2.gz ONJATSAJIVHMLQ-GVAUOCQISA-N -1 1 481.637 4.390 1 0 JIAFMM COc1cc(C(=O)Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2OC)cc(OC)c1OC ZINC000028365603 563061942 /nfs/dbraw/zinc/06/19/42/563061942.db2.gz YVYGQLFVZRKCPY-UHFFFAOYSA-N -1 1 478.453 4.419 1 0 JIAFMM COc1cc(C(=O)Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2OC)cc(OC)c1OC ZINC000028365603 563061943 /nfs/dbraw/zinc/06/19/43/563061943.db2.gz YVYGQLFVZRKCPY-UHFFFAOYSA-N -1 1 478.453 4.419 1 0 JIAFMM O=C(Nc1cccc2c1O[C@@H](c1nn[n-]n1)CC2=O)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000029408881 563102985 /nfs/dbraw/zinc/10/29/85/563102985.db2.gz VLYANKLUCCYJRH-XMMPIXPASA-N -1 1 492.495 4.286 1 0 JIAFMM CCCCCCOC(=O)CC[C@H](NC(=O)c1cccc(NC=O)c1[O-])C(=O)OCCCCCC ZINC000040565619 563145642 /nfs/dbraw/zinc/14/56/42/563145642.db2.gz QFJKCIZTONLXJQ-NRFANRHFSA-N -1 1 478.586 4.086 1 0 JIAFMM O=C([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3[C@H]2[C@@H]2CC[C@H]3C2)c1 ZINC000012428644 526394583 /nfs/dbraw/zinc/39/45/83/526394583.db2.gz FXSIPIBKXVOZHF-DQBUQMPGSA-N -1 1 476.558 4.272 2 0 JIAFMM Cc1cc(C)cc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2O)c1 ZINC000014956847 563007631 /nfs/dbraw/zinc/00/76/31/563007631.db2.gz UVIJWRMLDILQQM-SFHVURJKSA-N -1 1 472.501 4.146 1 0 JIAFMM O=C([O-])c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2 ZINC000014964886 563008933 /nfs/dbraw/zinc/00/89/33/563008933.db2.gz BLBLUAHDQGANFH-ALCCZGGFSA-N -1 1 458.555 4.313 1 0 JIAFMM CC(C)Cc1cccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1 ZINC000026489411 563028467 /nfs/dbraw/zinc/02/84/67/563028467.db2.gz MAOGCCYMZYSJDX-NYMACZPPSA-N -1 1 495.664 4.419 1 0 JIAFMM O=C([O-])C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1 ZINC000028568836 563070083 /nfs/dbraw/zinc/07/00/83/563070083.db2.gz OKEKRFLAQTYOCR-LJQANCHMSA-N -1 1 457.534 4.347 1 0 JIAFMM O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@H+](CCC(c1ccccc1)c1ccccc1)C2 ZINC000013491493 562969501 /nfs/dbraw/zinc/96/95/01/562969501.db2.gz CLBREHDDXLKGOB-UHFFFAOYSA-N -1 1 464.543 4.050 1 0 JIAFMM COc1ccc([C@@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1 ZINC000013976933 563005009 /nfs/dbraw/zinc/00/50/09/563005009.db2.gz MSGZVCWOFQOMDA-GOSISDBHSA-N -1 1 452.580 4.276 1 0 JIAFMM COC(=O)C(=C([O-])C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000017216089 563013870 /nfs/dbraw/zinc/01/38/70/563013870.db2.gz ITBXDEYYSLVXDZ-KRWDZBQOSA-N -1 1 469.925 4.059 1 0 JIAFMM Cn1ccnc1S(=O)(=O)[N-]c1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000027322846 563042863 /nfs/dbraw/zinc/04/28/63/563042863.db2.gz LQTZORITLMTFBO-NRFANRHFSA-N -1 1 483.590 4.081 1 0 JIAFMM O=C([N-]CCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)C(F)(F)F ZINC000040575864 563146437 /nfs/dbraw/zinc/14/64/37/563146437.db2.gz BNCOBPPDSHXQLW-DEOSSOPVSA-N -1 1 454.448 4.239 1 0 JIAFMM Cc1ccccc1S(=O)(=O)[N-]c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 ZINC000040849166 563149773 /nfs/dbraw/zinc/14/97/73/563149773.db2.gz CAEFNUICJHJZML-UHFFFAOYSA-N -1 1 491.504 4.225 1 0 JIAFMM Cc1ccccc1S(=O)(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c([O-])c2ncccc12 ZINC000040849166 563149774 /nfs/dbraw/zinc/14/97/74/563149774.db2.gz CAEFNUICJHJZML-UHFFFAOYSA-N -1 1 491.504 4.225 1 0 JIAFMM Cn1cnc(S(=O)(=O)[N-]c2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013761674 562990029 /nfs/dbraw/zinc/99/00/29/562990029.db2.gz CSUKPQVMRKQBSB-QFIPXVFZSA-N -1 1 483.590 4.081 1 0 JIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(F)c(Cl)c4)c3O)[nH]c2c1 ZINC000014956959 563007825 /nfs/dbraw/zinc/00/78/25/563007825.db2.gz APQDQWINBMDYJM-AWEZNQCLSA-N -1 1 496.882 4.322 1 0 JIAFMM COc1cc(C(C)(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000014973400 563009997 /nfs/dbraw/zinc/00/99/97/563009997.db2.gz PTLGVGAYBQPZMG-UHFFFAOYSA-N -1 1 463.669 4.264 1 0 in-vitro JIAFMM O=C(Nc1cccc2c1O[C@H](c1nn[n-]n1)CO2)c1ccc(OCCCCc2ccccc2)cc1 ZINC000028011982 563054874 /nfs/dbraw/zinc/05/48/74/563054874.db2.gz CILFBYXDVWMEGJ-QHCPKHFHSA-N -1 1 471.517 4.366 1 0 JIAFMM Cc1cc2c(cc1C)N(CCCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)[C@H](C)C(=O)N2 ZINC000028345580 563060743 /nfs/dbraw/zinc/06/07/43/563060743.db2.gz IAWOKNRDUYCRIK-WMRWHDLOSA-N -1 1 451.548 4.243 1 0 JIAFMM CC(C)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)C1=O ZINC000028528510 563068260 /nfs/dbraw/zinc/06/82/60/563068260.db2.gz FLUPUROAZUARDP-UHFFFAOYSA-N -1 1 453.591 4.073 1 0 JIAFMM CC(C)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)C1=O ZINC000028528510 563068261 /nfs/dbraw/zinc/06/82/61/563068261.db2.gz FLUPUROAZUARDP-UHFFFAOYSA-N -1 1 453.591 4.073 1 0 JIAFMM CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(C)cc(C)n4)s3)ccc2[O-])CC1 ZINC000036184885 563123787 /nfs/dbraw/zinc/12/37/87/563123787.db2.gz LSRMBMYSYMLMEU-UHFFFAOYSA-N -1 1 483.619 4.060 1 0 JIAFMM C[C@@H](NC(=O)Cn1ccc([N-]C(=O)OCc2ccccc2)nc1=O)c1cccc2ccccc21 ZINC000036389461 563129867 /nfs/dbraw/zinc/12/98/67/563129867.db2.gz TZIJPCFUJYOIEO-GOSISDBHSA-N -1 1 456.502 4.023 3 0 JIAFMM O=C([O-])c1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1 ZINC000012428645 526394129 /nfs/dbraw/zinc/39/41/29/526394129.db2.gz FXSIPIBKXVOZHF-JMORWYBYSA-N -1 1 476.558 4.272 2 0 JIAFMM O=C([O-])C[C@@H](c1cnc[nH]1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028130224 563057246 /nfs/dbraw/zinc/05/72/46/563057246.db2.gz OEZOBCNXXBNPAD-AWEZNQCLSA-N -1 1 492.381 4.367 1 0 JIAFMM CN(C[C@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CCCCc1nc2c(cc1C1CC1)CCCN2 ZINC000013860639 563002309 /nfs/dbraw/zinc/00/23/09/563002309.db2.gz RXTBIRIYBNVLMP-QHCPKHFHSA-N -1 1 477.605 4.292 1 0 JIAFMM COc1cc(C2(NC(=S)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1[N-]S(C)(=O)=O ZINC000014973404 563010071 /nfs/dbraw/zinc/01/00/71/563010071.db2.gz DNPKVROEPMZSJT-UHFFFAOYSA-N -1 1 461.653 4.018 1 0 in-vitro JIAFMM COc1cc2c(cc1[N-]S(C)(=O)=O)CC[C@@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 ZINC000040406572 563140187 /nfs/dbraw/zinc/14/01/87/563140187.db2.gz ROVRBXREIUKAQI-IBGZPJMESA-N -1 1 461.653 4.016 1 0 JIAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCC(=O)NC)c1ccccc1 ZINC000040766650 563148344 /nfs/dbraw/zinc/14/83/44/563148344.db2.gz VYMLRIABXQHHAB-SFHVURJKSA-N -1 1 478.433 4.329 1 0 JIAFMM COc1cc2c(cc1[N-]S(C)(=O)=O)CCC[C@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 ZINC000040914713 563155302 /nfs/dbraw/zinc/15/53/02/563155302.db2.gz ZZWURKKCOBTTRB-HXUWFJFHSA-N -1 1 475.680 4.406 1 0 JIAFMM CC(C)=CCCOc1cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@H]2O ZINC000095485981 560061948 /nfs/dbraw/zinc/06/19/48/560061948.db2.gz SIULEMGICFOQLA-VPHKFGTKSA-N -1 1 470.518 4.105 1 0 biogenic,in-vitro JIAFMM COc1c([O-])c(CCc2ccccc2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO ZINC000085632983 291524771 /nfs/dbraw/zinc/52/47/71/291524771.db2.gz QMMJZVQSVMIGBL-UHFFFAOYSA-N -1 1 462.498 4.426 1 0 biogenic,in-vitro JIAFMM O=C1[N-]C(=O)C(=C2CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccccc32)S1 ZINC000003630171 562927428 /nfs/dbraw/zinc/92/74/28/562927428.db2.gz UHQUDDCJRZMPAV-XDOYNYLZSA-N -1 1 462.552 4.252 1 0 JIAFMM COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2[nH]1 ZINC000014965512 563009241 /nfs/dbraw/zinc/00/92/41/563009241.db2.gz GUDLICATRRESCW-UHFFFAOYSA-N -1 1 461.434 4.298 1 0 JIAFMM NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)[N-]c4ccc(Cl)c(Cl)c4)cc3)nc2c1 ZINC000013612141 562979557 /nfs/dbraw/zinc/97/95/57/562979557.db2.gz DZICGNYWCKQHLC-UHFFFAOYSA-N -1 1 461.330 4.436 1 0 JIAFMM CC(C)[C@H](c1cccc([N-]S(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761718 562990204 /nfs/dbraw/zinc/99/02/04/562990204.db2.gz VDVDBLXUHMXJMB-JOCHJYFZSA-N -1 1 485.606 4.327 1 0 JIAFMM COC(=O)CN(C(=O)CCc1ccccc1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682515 562984185 /nfs/dbraw/zinc/98/41/85/562984185.db2.gz TVKZJQAFQPCLDB-UHFFFAOYSA-N -1 1 463.374 4.138 1 0 JIAFMM CCC[C@@H](c1cccc([N-]S(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761715 562990200 /nfs/dbraw/zinc/99/02/00/562990200.db2.gz ZCSGMVSDPDUOEO-IBGZPJMESA-N -1 1 485.606 4.471 1 0 JIAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(Cl)cc4)c3O)[nH]c2c1 ZINC000014957034 563007854 /nfs/dbraw/zinc/00/78/54/563007854.db2.gz DKGHIUFVWYTNAF-MRXNPFEDSA-N -1 1 478.892 4.183 1 0 JIAFMM O=S(=O)([N-]c1cc(Cl)ccc1Cn1nnnc1C1CC1)c1ccc(Cl)c(Cl)c1 ZINC000034851253 563116930 /nfs/dbraw/zinc/11/69/30/563116930.db2.gz ZDAODXGSQUSEHO-UHFFFAOYSA-N -1 1 458.758 4.360 1 0 JIAFMM COC(=O)CCS[C@@H]1c2c(c([O-])c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1 ZINC000038147686 563131835 /nfs/dbraw/zinc/13/18/35/563131835.db2.gz GRGNESBXDOBYAE-HSZRJFAPSA-N -1 1 456.495 4.039 1 0 JIAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@H](COCC(=O)NC)c1ccccc1 ZINC000040766653 563148376 /nfs/dbraw/zinc/14/83/76/563148376.db2.gz VYMLRIABXQHHAB-GOSISDBHSA-N -1 1 478.433 4.329 1 0 JIAFMM COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[n-]2)cc1OC ZINC000045339627 563191119 /nfs/dbraw/zinc/19/11/19/563191119.db2.gz PFVCLPSPKUKQHK-UHFFFAOYSA-N -1 1 480.373 4.416 1 0 JIAFMM Cn1cnc(S(=O)(=O)[N-]c2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013761673 562990073 /nfs/dbraw/zinc/99/00/73/562990073.db2.gz CSUKPQVMRKQBSB-JOCHJYFZSA-N -1 1 483.590 4.081 1 0 JIAFMM CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@H](CC(=O)[O-])c2cnc[nH]2)cc1 ZINC000028130212 563057204 /nfs/dbraw/zinc/05/72/04/563057204.db2.gz YONGEMOVPAWZET-JOCHJYFZSA-N -1 1 463.600 4.376 1 0 JIAFMM Cc1cc2c(cc1C)N(CCCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)[C@@H](C)C(=O)N2 ZINC000028345574 563060740 /nfs/dbraw/zinc/06/07/40/563060740.db2.gz IAWOKNRDUYCRIK-REIAIGDLSA-N -1 1 451.548 4.243 1 0 JIAFMM CCCc1c(COc2ccc(C(=O)CC(C)(C)Cc3nn[n-]n3)cc2)ccc(C(C)=O)c1O ZINC000002013003 562924573 /nfs/dbraw/zinc/92/45/73/562924573.db2.gz PVKSEULRYHRINW-UHFFFAOYSA-N -1 1 450.539 4.481 1 0 JIAFMM CCOc1ccc(OCC)c(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)c2ccccc2)c1 ZINC000008592798 562943277 /nfs/dbraw/zinc/94/32/77/562943277.db2.gz UNTVNNCYRAZRKK-NRFANRHFSA-N -1 1 460.577 4.204 1 0 JIAFMM CN(C[C@@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CCCCc1nc2c(cc1C1CC1)CCCN2 ZINC000013860638 563002297 /nfs/dbraw/zinc/00/22/97/563002297.db2.gz RXTBIRIYBNVLMP-HSZRJFAPSA-N -1 1 477.605 4.292 1 0 JIAFMM COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c([O-])c3c2=O)cc(O)c1OC ZINC000003198514 562926755 /nfs/dbraw/zinc/92/67/55/562926755.db2.gz WSKWDXWDFFVUKX-UHFFFAOYSA-N -1 1 450.443 4.476 3 0 in-vitro JIAFMM CCC(CC)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000003815632 562928898 /nfs/dbraw/zinc/92/88/98/562928898.db2.gz RITIXPBLKVIIFG-QFIPXVFZSA-N -1 1 471.579 4.325 1 0 JIAFMM O=C(Nc1cccc2c(=O)cc(-c3nn[n-]n3)oc12)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013821962 562997811 /nfs/dbraw/zinc/99/78/11/562997811.db2.gz SEIYTUXVBUEZJL-UHFFFAOYSA-N -1 1 490.479 4.353 1 0 JIAFMM COc1ccc(C(=O)CSc2nc(Cc3cccc(Br)c3)c(C)c(=O)[n-]2)cc1 ZINC000029058542 563093733 /nfs/dbraw/zinc/09/37/33/563093733.db2.gz DZTAZZZJHJCJGK-UHFFFAOYSA-N -1 1 459.365 4.415 1 0 JIAFMM CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CCC)n(Cc3ccccn3)nc2c(=O)[n-]1 ZINC000036242902 563124885 /nfs/dbraw/zinc/12/48/85/563124885.db2.gz IQOUMUUIJXJPMR-UHFFFAOYSA-N -1 1 460.538 4.371 1 0 JIAFMM COC(=O)CCS[C@H]1c2c(c([O-])c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1 ZINC000038147685 563131824 /nfs/dbraw/zinc/13/18/24/563131824.db2.gz GRGNESBXDOBYAE-QHCPKHFHSA-N -1 1 456.495 4.039 1 0 JIAFMM CCCCCC[C@]1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593566 560065107 /nfs/dbraw/zinc/06/51/07/560065107.db2.gz DKDQVVZSJXGMJW-NOOIUNMQSA-N -1 1 470.518 4.016 1 0 biogenic,in-vitro JIAFMM CCCCCC[C@]1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593566 560065109 /nfs/dbraw/zinc/06/51/09/560065109.db2.gz DKDQVVZSJXGMJW-NOOIUNMQSA-N -1 1 470.518 4.016 1 0 biogenic,in-vitro JIAFMM O=C([O-])C[C@@H](c1cnc2ccccc2c1)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O ZINC000013587682 562977216 /nfs/dbraw/zinc/97/72/16/562977216.db2.gz ILIAIJBQDWEDLF-DVECYGJZSA-N -1 1 458.562 4.375 1 0 JIAFMM CS(=O)(=O)c1ccc(Oc2ccccc2C(=O)[O-])c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000053293843 563205591 /nfs/dbraw/zinc/20/55/91/563205591.db2.gz QQZUXEFFGUVVJG-UHFFFAOYSA-N -1 1 481.935 4.035 1 0 JIAFMM CC[NH+](CC)CCCNc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964570 563008791 /nfs/dbraw/zinc/00/87/91/563008791.db2.gz CWYATQDJBLLOFT-UHFFFAOYSA-N -1 1 477.602 4.347 1 0 JIAFMM COc1c(-c2ccco2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)[O-] ZINC000014965071 563009070 /nfs/dbraw/zinc/00/90/70/563009070.db2.gz DMALPJCZFOKXGO-UHFFFAOYSA-N -1 1 470.272 4.356 1 0 JIAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(N)n(-c4cc(C(F)(F)F)ccn4)n3)cc2)cc1 ZINC000026376647 563026216 /nfs/dbraw/zinc/02/62/16/563026216.db2.gz FYRWSSHJWBHTPP-UHFFFAOYSA-N -1 1 489.479 4.345 1 0 JIAFMM COCc1ncc([C@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1 ZINC000028570696 563070810 /nfs/dbraw/zinc/07/08/10/563070810.db2.gz YKGDXSKYOQQGRW-INIZCTEOSA-N -1 1 472.636 4.475 1 0 JIAFMM O=c1[nH]c2cccc(Oc3cccc([N-]S(=O)(=O)c4cccc(OC(F)(F)F)c4)c3)c2[nH]1 ZINC000045384505 563194293 /nfs/dbraw/zinc/19/42/93/563194293.db2.gz OLRYXRZPIMVSFN-UHFFFAOYSA-N -1 1 465.409 4.348 1 0 JIAFMM O=C(CCCCCCO[N+](=O)[O-])OCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049110740 563202218 /nfs/dbraw/zinc/20/22/18/563202218.db2.gz JNCACZFBPZGMEY-UHFFFAOYSA-N -1 1 457.435 4.204 1 0 JIAFMM O=C(CCCCCCO[N+](=O)[O-])OCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049110740 563202219 /nfs/dbraw/zinc/20/22/19/563202219.db2.gz JNCACZFBPZGMEY-UHFFFAOYSA-N -1 1 457.435 4.204 1 0 JIAFMM O=C([O-])c1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3[C@H]2[C@@H]2CC[C@H]3C2)c1 ZINC000012428643 526394334 /nfs/dbraw/zinc/39/43/34/526394334.db2.gz FXSIPIBKXVOZHF-XJMVPUPPSA-N -1 1 476.558 4.272 2 0 JIAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCC[NH+]2CCCCC2)ccc2c1CCCC2 ZINC000014964478 563008664 /nfs/dbraw/zinc/00/86/64/563008664.db2.gz RTRXMZICIAUILM-UHFFFAOYSA-N -1 1 471.623 4.352 1 0 JIAFMM CCc1ccc([N-]S(=O)(=O)c2ccc(F)cc2/C=C\C[NH+](CC)CC)c(C(=O)[O-])c1OC ZINC000014965135 563009073 /nfs/dbraw/zinc/00/90/73/563009073.db2.gz XYHFJZWTQBHHSK-HJWRWDBZSA-N -1 1 464.559 4.251 1 0 JIAFMM CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@@H](CC(=O)[O-])c2cnc[nH]2)cc1 ZINC000028130206 563057241 /nfs/dbraw/zinc/05/72/41/563057241.db2.gz YONGEMOVPAWZET-QFIPXVFZSA-N -1 1 463.600 4.376 1 0 JIAFMM CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@@H](CC(=O)[O-])c2cnc[nH]2)cc1 ZINC000028336486 563060018 /nfs/dbraw/zinc/06/00/18/563060018.db2.gz ARIXIUMAGVRJDS-QHCPKHFHSA-N -1 1 489.569 4.177 1 0 JIAFMM O=C([O-])C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1 ZINC000028568866 563070131 /nfs/dbraw/zinc/07/01/31/563070131.db2.gz YTKGKCKBCJZBIX-INIZCTEOSA-N -1 1 453.568 4.133 1 0 JIAFMM CCOC(=O)c1cn(-c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c(-c2ccncc2)n1 ZINC000028569346 563070413 /nfs/dbraw/zinc/07/04/13/563070413.db2.gz NZKHWOTVMGSKLS-UHFFFAOYSA-N -1 1 459.346 4.423 1 0 JIAFMM C[C@@]1(CC2CCCCC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593551 560065220 /nfs/dbraw/zinc/06/52/20/560065220.db2.gz WIYQHFQDZUFOAT-HYZYYIOASA-N -1 1 482.529 4.016 1 0 biogenic,in-vitro JIAFMM C[C@@]1(CC2CCCCC2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593551 560065222 /nfs/dbraw/zinc/06/52/22/560065222.db2.gz WIYQHFQDZUFOAT-HYZYYIOASA-N -1 1 482.529 4.016 1 0 biogenic,in-vitro JIAFMM CC(C)[C@@H](c1cccc([N-]S(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761717 562990216 /nfs/dbraw/zinc/99/02/16/562990216.db2.gz VDVDBLXUHMXJMB-QFIPXVFZSA-N -1 1 485.606 4.327 1 0 JIAFMM O=C(Nc1cccc2c1O[C@@H](c1nn[n-]n1)CO2)c1ccc(OCCCCc2ccccc2)cc1 ZINC000028011987 563054932 /nfs/dbraw/zinc/05/49/32/563054932.db2.gz CILFBYXDVWMEGJ-HSZRJFAPSA-N -1 1 471.517 4.366 1 0 JIAFMM O=C(Nc1nccs1)c1c([O-])c2cccc([S@@](=O)C(F)(F)F)c2nc1C(F)(F)F ZINC000029231969 563099025 /nfs/dbraw/zinc/09/90/25/563099025.db2.gz YJOKIANTWZWWKN-LJAQVGFWSA-N -1 1 455.361 4.295 1 0 JIAFMM O=C(Nc1cccc2c1O[C@H](c1nn[n-]n1)CC2=O)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000029408876 563103011 /nfs/dbraw/zinc/10/30/11/563103011.db2.gz VLYANKLUCCYJRH-DEOSSOPVSA-N -1 1 492.495 4.286 1 0 JIAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)N1CCOCC1)c1ccccc1 ZINC000038149625 563132113 /nfs/dbraw/zinc/13/21/13/563132113.db2.gz CWFLKUZQTTZOMJ-IBGZPJMESA-N -1 1 490.444 4.425 1 0 JIAFMM O=C([O-])CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(Cc3ccccc3)C2=O)cc1 ZINC000013440308 562962963 /nfs/dbraw/zinc/96/29/63/562962963.db2.gz BNZDCQLEHKLBPD-UHFFFAOYSA-N -1 1 466.534 4.284 1 0 JIAFMM CC(C)Cc1ccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 ZINC000026489942 563028525 /nfs/dbraw/zinc/02/85/25/563028525.db2.gz XZCOTKRLQZVHTR-NYMACZPPSA-N -1 1 495.664 4.419 1 0 JIAFMM O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CCCc1ccccc1F)NC[P@](=O)([O-])O ZINC000029323150 563100310 /nfs/dbraw/zinc/10/03/10/563100310.db2.gz YFMGMBLHISTYOK-VWLOTQADSA-N -1 1 484.508 4.268 1 0 JIAFMM O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CCCc1ccccc1F)NC[P@@](=O)([O-])O ZINC000029323150 563100311 /nfs/dbraw/zinc/10/03/11/563100311.db2.gz YFMGMBLHISTYOK-VWLOTQADSA-N -1 1 484.508 4.268 1 0 JIAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(CCc3ccccc3)c2OC1(C)C ZINC000085595308 560063927 /nfs/dbraw/zinc/06/39/27/560063927.db2.gz GGPJMBFHKAKESN-AGNOKKEASA-N -1 1 478.541 4.368 1 0 biogenic,in-vitro JIAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(CCc3ccccc3)c2OC1(C)C ZINC000085595308 560063929 /nfs/dbraw/zinc/06/39/29/560063929.db2.gz GGPJMBFHKAKESN-AGNOKKEASA-N -1 1 478.541 4.368 1 0 biogenic,in-vitro JIAFMM COc1cc(CCN2C(=O)COc3ccc(C=C4SC(=S)[N-]C4=O)cc32)cc(OC)c1 ZINC000028883331 563084829 /nfs/dbraw/zinc/08/48/29/563084829.db2.gz ITBGVLAHZWSQFP-GRSHGNNSSA-N -1 1 456.545 4.001 1 0 JIAFMM Cc1ccc(NC(=O)c2c(C)nc(S(=O)(=O)Cc3ccccc3)nc2-c2ccc(O)cc2[O-])cc1 ZINC000049053205 563200156 /nfs/dbraw/zinc/20/01/56/563200156.db2.gz HMSBAZGHWONPDU-UHFFFAOYSA-N -1 1 489.553 4.398 1 0 JIAFMM