smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]1(c2ccc([O-])c(F)c2)Nc2ccccc2-c2ccnc3[nH]cc1c32 ZINC000045336272 205095649 /nfs/dbraw/zinc/09/56/49/205095649.db2.gz ZDQKAUDPHOXRPZ-JOCHJYFZSA-N -1 3 389.386 3.917 1 0 GHAFHM COc1ccc2c(c1)O[C@]13CCCC[C@H]1[C@H]2C(=C([O-])c1ccccc1)C(=O)N3 ZINC000013139558 204483501 /nfs/dbraw/zinc/48/35/01/204483501.db2.gz MEICLZFPTXVLNK-QUZFRVLNSA-N -1 3 377.440 3.687 1 0 GHAFHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccccn1 ZINC000058592159 205177153 /nfs/dbraw/zinc/17/71/53/205177153.db2.gz UHOGUADOCQXGIA-UHFFFAOYSA-N -1 3 387.848 3.788 1 0 GHAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ccccn1)C2 ZINC000028100198 581100851 /nfs/dbraw/zinc/10/08/51/581100851.db2.gz NPQHDOLBQQVPMG-HSZRJFAPSA-N -1 3 381.435 3.968 1 0 investigational GHAFHM [O-]c1csc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccco2)n1 ZINC000084670532 205397418 /nfs/dbraw/zinc/39/74/18/205397418.db2.gz VFARRDOBEWNGCZ-CYBMUJFWSA-N -1 3 390.262 3.823 1 0 GHAFHM COc1cc2c(c([O-])c1C/C=C/c1ccc(O)cc1)[C@H](OC)[C@H](C(C)(C)O)O2 ZINC000095099533 291133226 /nfs/dbraw/zinc/13/32/26/291133226.db2.gz ZMVUHJMPHFFOGZ-GFXBWGLESA-N -1 3 386.444 3.582 1 0 biogenic,in-vitro GHAFHM [O-]c1cc(Cl)cc(-c2nc3c4cccnc4oc3c(N3CCOCC3)n2)c1 ZINC000103256481 136191032 /nfs/dbraw/zinc/19/10/32/136191032.db2.gz GEGXNDJKYFYHOB-UHFFFAOYSA-N -1 3 382.807 3.634 1 0 GHAFHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(C)c1 ZINC000006887650 204219970 /nfs/dbraw/zinc/21/99/70/204219970.db2.gz DFYSWOPAVKGACI-UHFFFAOYSA-N -1 3 376.503 3.847 3 0 GHAFHM COc1cc2c(c([O-])c1C/C=C/c1ccc(O)cc1)[C@@H](OC)[C@H](C(C)(C)O)O2 ZINC000095099529 291133252 /nfs/dbraw/zinc/13/32/52/291133252.db2.gz ZMVUHJMPHFFOGZ-VGKRUOJXSA-N -1 3 386.444 3.582 1 0 biogenic,in-vitro GHAFHM COc1cc2c(c([O-])c1C/C=C/c1ccc(O)cc1)[C@H](OC)[C@@H](C(C)(C)O)O2 ZINC000095099531 291133262 /nfs/dbraw/zinc/13/32/62/291133262.db2.gz ZMVUHJMPHFFOGZ-FBGCVXFKSA-N -1 3 386.444 3.582 1 0 biogenic,in-vitro GHAFHM COc1ccc(CC(=O)Nc2ccsc2-c2nnc(C(F)(F)F)[n-]2)cc1 ZINC000064560815 222074106 /nfs/dbraw/zinc/07/41/06/222074106.db2.gz WKKHWEMTBODBGE-UHFFFAOYSA-N -1 3 382.367 3.742 1 0 GHAFHM COc1ccc(CC(=O)Nc2ccsc2-c2nc(C(F)(F)F)n[n-]2)cc1 ZINC000064560815 222074108 /nfs/dbraw/zinc/07/41/08/222074108.db2.gz WKKHWEMTBODBGE-UHFFFAOYSA-N -1 3 382.367 3.742 1 0 GHAFHM COc1ccc(CC(=O)Nc2ccsc2-c2n[n-]c(C(F)(F)F)n2)cc1 ZINC000064560815 222074110 /nfs/dbraw/zinc/07/41/10/222074110.db2.gz WKKHWEMTBODBGE-UHFFFAOYSA-N -1 3 382.367 3.742 1 0 GHAFHM O=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2[C@@]1([O-])C(F)(F)F ZINC000095596510 205503505 /nfs/dbraw/zinc/50/35/05/205503505.db2.gz KLMSDQWLMLNUCO-SFHVURJKSA-N -1 3 391.324 3.513 1 0 GHAFHM CC(C)CCN1c2nc(Nc3cc(F)c([O-])c(F)c3)ncc2N(C)C(=N)[C@@H]1C ZINC000095567373 136182050 /nfs/dbraw/zinc/18/20/50/136182050.db2.gz YIJVPONGUZTUBW-NSHDSACASA-N -1 3 390.438 3.872 1 0 GHAFHM CC(C)Oc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)no2)cc1 ZINC000003819498 204020115 /nfs/dbraw/zinc/02/01/15/204020115.db2.gz GTZFBQFSZBMRCX-UHFFFAOYSA-N -1 3 393.443 3.707 1 0 GHAFHM O=S(=O)([N-][C@H]1[C@@H]2CC[C@@]1(c1ncc[nH]1)CCCC2)c1ccc(Cl)s1 ZINC000040822695 205072862 /nfs/dbraw/zinc/07/28/62/205072862.db2.gz RTNOGOZMJZKLLB-PJODQICGSA-N -1 3 385.942 3.694 1 0 GHAFHM O=C(c1cc(-n2cc(-c3cc(F)cc(F)c3)nn2)ccc1[O-])N1CCCCC1 ZINC000071318925 205280797 /nfs/dbraw/zinc/28/07/97/205280797.db2.gz AMYFSFGOKNGKDI-UHFFFAOYSA-N -1 3 384.386 3.544 1 0 GHAFHM O=C(c1cc(-n2cc(-c3cccc(Cl)c3)nn2)ccc1[O-])N1CCCCC1 ZINC000071315893 222179709 /nfs/dbraw/zinc/17/97/09/222179709.db2.gz KFIPVQYNWQZUAO-UHFFFAOYSA-N -1 3 382.851 3.919 1 0 GHAFHM O=C(c1ccc(-n2cc(-c3cc(F)cc(F)c3)nn2)cc1[O-])N1CCCCC1 ZINC000071316353 222180486 /nfs/dbraw/zinc/18/04/86/222180486.db2.gz GUUPYTIMRWQJJG-UHFFFAOYSA-N -1 3 384.386 3.544 1 0 GHAFHM O=C([O-])C1=CCCN([C@@H]2CC[C@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447045 205190511 /nfs/dbraw/zinc/19/05/11/205190511.db2.gz YHPLTCSZJDWTFK-NLFFAJNJSA-N -1 3 387.479 3.981 1 0 GHAFHM O=C(Nc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1F)c1no[n-]c1=O ZINC000082153488 205389422 /nfs/dbraw/zinc/38/94/22/205389422.db2.gz OGZFCOSJXCOOPX-UHFFFAOYSA-N -1 3 385.248 3.992 1 0 GHAFHM N[C@@H](CSC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000084714495 205398437 /nfs/dbraw/zinc/39/84/37/205398437.db2.gz JYKIGFKTUFYKOS-FQEVSTJZSA-N -1 3 391.492 3.958 1 0 GHAFHM O=C1[N-]C(=O)/C(=C/c2c(-c3ccccc3)nc3sc(C(F)(F)F)nn23)S1 ZINC000073294127 222269717 /nfs/dbraw/zinc/26/97/17/222269717.db2.gz DTWNUWRBEQRBBE-TWGQIWQCSA-N -1 3 396.375 3.801 1 0 GHAFHM COc1cc(N)ccc1-c1nc2s[n-]c(-c3ccccc3Cl)c-2c(=O)n1 ZINC000084618454 205395258 /nfs/dbraw/zinc/39/52/58/205395258.db2.gz HJECPNALIZBQRP-UHFFFAOYSA-N -1 3 384.848 3.958 1 0 GHAFHM C[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000040466341 205065616 /nfs/dbraw/zinc/06/56/16/205065616.db2.gz VVPZQGPKKHRIIF-OAHLLOKOSA-N -1 3 396.454 3.948 1 0 GHAFHM C[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000040466341 205065621 /nfs/dbraw/zinc/06/56/21/205065621.db2.gz VVPZQGPKKHRIIF-OAHLLOKOSA-N -1 3 396.454 3.948 1 0 GHAFHM O=C(Nc1c(F)cc(-c2cccc(C(F)(F)F)c2)cc1F)c1no[n-]c1=O ZINC000082151669 208081412 /nfs/dbraw/zinc/08/14/12/208081412.db2.gz ZEODWPRNPIYOIX-UHFFFAOYSA-N -1 3 385.248 3.992 1 0 GHAFHM [O-]c1ccc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)cc1 ZINC000095573634 208234331 /nfs/dbraw/zinc/23/43/31/208234331.db2.gz JUJKKXYDIIEVRW-UHFFFAOYSA-N -1 3 385.015 3.962 1 0 GHAFHM O=C(c1[n-]c2nc[nH]c(=O)c2c1-c1cccc(Br)n1)c1ccccc1 ZINC000096921516 208327901 /nfs/dbraw/zinc/32/79/01/208327901.db2.gz GFFZFOYGGZCMET-UHFFFAOYSA-N -1 3 395.216 3.719 1 0 GHAFHM O=C(c1nc2nc[n-]c(O)c-2c1-c1cccc(Br)n1)c1ccccc1 ZINC000096921516 208327906 /nfs/dbraw/zinc/32/79/06/208327906.db2.gz GFFZFOYGGZCMET-UHFFFAOYSA-N -1 3 395.216 3.719 1 0 GHAFHM COc1cc([O-])c2c(=O)cc(-c3cccc(I)c3)[nH]c2c1 ZINC000028458375 207342690 /nfs/dbraw/zinc/34/26/90/207342690.db2.gz PWCPZYXJGWWLPN-UHFFFAOYSA-N -1 3 393.180 3.514 1 0 GHAFHM COc1cc(=O)c2c([O-])cc(-c3cccc(I)c3)[nH]c-2c1 ZINC000028458375 207342693 /nfs/dbraw/zinc/34/26/93/207342693.db2.gz PWCPZYXJGWWLPN-UHFFFAOYSA-N -1 3 393.180 3.514 1 0 GHAFHM [O-]c1cc(O)ccc1C(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000103194521 136190983 /nfs/dbraw/zinc/19/09/83/136190983.db2.gz UCTITYOVSAKAAM-UHFFFAOYSA-N -1 3 398.406 3.741 1 0 GHAFHM Cc1scc(C(=O)N2CCC(c3cc(=O)[n-]cn3)CC2)c1-c1ccccc1 ZINC000023379619 206252681 /nfs/dbraw/zinc/25/26/81/206252681.db2.gz DHDDEBOVKTVWMW-UHFFFAOYSA-N -1 3 379.485 3.827 1 0 GHAFHM NC(=O)c1cn(-c2ccc([O-])cc2Cl)c2cc(-c3cccnc3)ccc2c1=O ZINC000027309322 207323426 /nfs/dbraw/zinc/32/34/26/207323426.db2.gz ZSTIQGBZJXATQJ-UHFFFAOYSA-N -1 3 391.814 3.511 1 0 GHAFHM COc1ccc(Sc2ccc(C)cc2N2CCN(CC(=O)[O-])[C@@H](C)C2)cc1 ZINC000028348513 207340724 /nfs/dbraw/zinc/34/07/24/207340724.db2.gz UJZNDEGDKYJYIS-INIZCTEOSA-N -1 3 386.517 3.750 1 0 GHAFHM O=C1N(Cc2ccc(-c3cn[nH]c3)cc2F)c2ccccc2[C@]1([O-])C(F)(F)F ZINC000095596509 208236605 /nfs/dbraw/zinc/23/66/05/208236605.db2.gz KLMSDQWLMLNUCO-GOSISDBHSA-N -1 3 391.324 3.513 1 0 GHAFHM O=C([O-])CCN1CCC(=C2c3cc(Cl)ccc3OCc3cccnc32)CC1 ZINC000027561314 207326610 /nfs/dbraw/zinc/32/66/10/207326610.db2.gz HXWLYJXXAXVIEF-UHFFFAOYSA-N -1 3 384.863 4.000 1 0 GHAFHM C/C=C(\C(=O)OCC)[C@H](CCC)S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000028638333 207344950 /nfs/dbraw/zinc/34/49/50/207344950.db2.gz HQBATDSHELZIGG-LGVHXXEASA-N -1 3 377.865 3.899 1 0 GHAFHM COc1cc(Oc2oc3c(C)c(OC)c(C)c(=O)c-3c([O-])c2OC)ccc1O ZINC000095486282 291132843 /nfs/dbraw/zinc/13/28/43/291132843.db2.gz LDIQOBWOHNWHBO-UHFFFAOYSA-N -1 3 388.372 3.639 1 0 biogenic,in-vitro GHAFHM CCOc1ccc(CC(=O)C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1 ZINC000013862166 207002546 /nfs/dbraw/zinc/00/25/46/207002546.db2.gz IJMYUGUGJPRGSS-UHFFFAOYSA-N -1 3 388.419 3.985 1 0 GHAFHM O=C(Nc1ccc(O)cc1[O-])c1ccc2c(c1)[nH]nc2-c1nc2ccccc2[nH]1 ZINC000028868162 207350201 /nfs/dbraw/zinc/35/02/01/207350201.db2.gz SLYZIWYJXUAXQV-UHFFFAOYSA-N -1 3 385.383 3.770 1 0 GHAFHM CCOc1cc2[n-]c(=S)n(C[C@@H]3CCCN3CC)c(=O)c2cc1OCC ZINC000253530891 209043184 /nfs/dbraw/zinc/04/31/84/209043184.db2.gz WTVPHGGNFBZSTL-ZDUSSCGKSA-N -1 3 377.510 3.753 3 0 GHAFHM CCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1 ZINC000001541554 581097788 /nfs/dbraw/zinc/09/77/88/581097788.db2.gz LPYZDKJBLZOXSN-UHFFFAOYSA-N -1 3 395.488 3.853 1 0 GHAFHM CCCC1=NC2(CC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029312939 207361182 /nfs/dbraw/zinc/36/11/82/207361182.db2.gz PXIWCLNSWXRBLD-UHFFFAOYSA-N -1 3 386.459 3.607 1 0 GHAFHM CCCC1=NC2(CC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029312939 207361189 /nfs/dbraw/zinc/36/11/89/207361189.db2.gz PXIWCLNSWXRBLD-UHFFFAOYSA-N -1 3 386.459 3.607 1 0 GHAFHM O=C(c1cc(=O)c2cc(O)ccc2[n-]1)N1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000028817943 207347667 /nfs/dbraw/zinc/34/76/67/207347667.db2.gz SFVDRVNMUZDDKU-UHFFFAOYSA-N -1 3 398.846 3.571 1 0 GHAFHM CN1CCc2cc([125I])c([O-])cc2[C@@H](c2ccccc2)C1 ZINC000100057812 208371293 /nfs/dbraw/zinc/37/12/93/208371293.db2.gz JGBTWNOVLISURM-QFLNOARHSA-N -1 3 377.242 3.617 1 0 in-vitro GHAFHM COc1ccc(Cc2ccc3c(c2O)C(=O)c2c([O-])cccc2C3)cc1OC ZINC000013736921 206995719 /nfs/dbraw/zinc/99/57/19/206995719.db2.gz XAHLIEKCGZROOQ-UHFFFAOYSA-N -1 3 376.408 3.841 1 0 GHAFHM Cc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2ccccc2[n+]1[O-] ZINC000013832524 207002300 /nfs/dbraw/zinc/00/23/00/207002300.db2.gz VTKOMFDYJWKCKL-UHFFFAOYSA-N -1 3 396.410 3.816 1 0 GHAFHM Cc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2ccccc2[n+]1[O-] ZINC000013832524 207002305 /nfs/dbraw/zinc/00/23/05/207002305.db2.gz VTKOMFDYJWKCKL-UHFFFAOYSA-N -1 3 396.410 3.816 1 0 GHAFHM O=C([O-])c1cn(CC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O ZINC000096906830 208327889 /nfs/dbraw/zinc/32/78/89/208327889.db2.gz UKRNJCRAGBOTSN-UHFFFAOYSA-N -1 3 376.456 3.612 1 0 GHAFHM CN(C)c1ccc(CC(=O)C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1 ZINC000013862159 207001901 /nfs/dbraw/zinc/00/19/01/207001901.db2.gz LDFQKWZBJKYIRX-UHFFFAOYSA-N -1 3 387.435 3.652 1 0 GHAFHM Cc1cc(C)nc(NCc2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)c1 ZINC000027312446 207323624 /nfs/dbraw/zinc/32/36/24/207323624.db2.gz QWNAHZLTJMIBTG-UHFFFAOYSA-N -1 3 399.397 3.937 1 0 GHAFHM CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)[N-]c1ccc(Cl)cc1Cl ZINC000028638964 207344838 /nfs/dbraw/zinc/34/48/38/207344838.db2.gz FLSDSYNBODHRCV-CQSZACIVSA-N -1 3 378.277 3.777 1 0 GHAFHM COc1cc([O-])c2c(c1)OC[C@@H](c1cc3c(cc1OC)OC(C)(C)C=C3)C2=O ZINC000015203517 291132840 /nfs/dbraw/zinc/13/28/40/291132840.db2.gz QXPUHSMJCUBFPG-HNNXBMFYSA-N -1 3 382.412 3.953 1 0 biogenic,in-vitro GHAFHM O=C([O-])CCN1CCC(=C2c3cccc(Cl)c3OCc3cccnc32)CC1 ZINC000027558279 207326866 /nfs/dbraw/zinc/32/68/66/207326866.db2.gz RXVZCLVYZQVSGZ-UHFFFAOYSA-N -1 3 384.863 4.000 1 0 GHAFHM C[C@@H](CN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1)C(=O)[O-] ZINC000027558206 207327436 /nfs/dbraw/zinc/32/74/36/207327436.db2.gz GYFNWATWLSITGL-AWEZNQCLSA-N -1 3 382.435 3.732 1 0 GHAFHM NCc1cccc(-c2cc3c(cc2F)c(=O)c2c([O-])nsc2n3C2CC2)c1 ZINC000028572107 207345081 /nfs/dbraw/zinc/34/50/81/207345081.db2.gz FXVJVTDGWQCYOQ-UHFFFAOYSA-N -1 3 381.432 3.917 1 0 GHAFHM CCOC(=O)C1=CCCCC[C@@H]1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000028638017 207345703 /nfs/dbraw/zinc/34/57/03/207345703.db2.gz JCDZPRLIAKNTCX-HNNXBMFYSA-N -1 3 375.849 3.653 1 0 GHAFHM CC1(C)[C@@H]2C[C@H]1C(CN1CCC(NC(=O)Nc3cccc(C(=O)[O-])c3)CC1)=CC2 ZINC000028708719 207346359 /nfs/dbraw/zinc/34/63/59/207346359.db2.gz AIDODRGOQLQBHG-PXNSSMCTSA-N -1 3 397.519 3.963 1 0 GHAFHM O=S(=O)([N-][C@@H]1[C@H]2CC[C@]1(c1ncc[nH]1)CCCC2)c1ccc(Cl)s1 ZINC000029129067 207355809 /nfs/dbraw/zinc/35/58/09/207355809.db2.gz RTNOGOZMJZKLLB-DJSGYFEHSA-N -1 3 385.942 3.694 1 0 GHAFHM COc1cc(OC)c(-c2oc3ccccc3c(=O)c2[O-])cc1Br ZINC000096923914 208330052 /nfs/dbraw/zinc/33/00/52/208330052.db2.gz YGRKLDGDXPUJGR-UHFFFAOYSA-N -1 3 377.190 3.945 1 0 GHAFHM O=S(=O)([N-][C@@H]1[C@@H]2CC[C@H]1Cc1cc(O)ccc1C2)c1ccc(Cl)s1 ZINC000028358993 207340295 /nfs/dbraw/zinc/34/02/95/207340295.db2.gz KYRRKJFDQDGKJW-BWACUDIHSA-N -1 3 383.922 3.579 1 0 GHAFHM COCc1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029228214 207357760 /nfs/dbraw/zinc/35/77/60/207357760.db2.gz FPHMQDJDWHBGQZ-UHFFFAOYSA-N -1 3 383.351 3.814 1 0 GHAFHM CO[N-]C(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 ZINC000013888112 207004069 /nfs/dbraw/zinc/00/40/69/207004069.db2.gz LPKYUGWFGNHHKX-YGGDZEEMSA-N -1 3 385.460 3.959 1 0 GHAFHM O=C([O-])CCN1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1 ZINC000027558277 207327750 /nfs/dbraw/zinc/32/77/50/207327750.db2.gz PAYHXTDCJGHPJI-UHFFFAOYSA-N -1 3 384.863 4.000 1 0 GHAFHM O=C1[N-]C(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1 ZINC000040420630 581098052 /nfs/dbraw/zinc/09/80/52/581098052.db2.gz WRJJTOFYAHDGGN-UHFFFAOYSA-N -1 3 385.423 3.886 1 0 GHAFHM CCC[C@H]1CC(=O)Oc2c(C(=O)[C@@H](C)[C@H](C)O)c([O-])c3c(c21)OC(C)(C)C=C3 ZINC000095909981 291131638 /nfs/dbraw/zinc/13/16/38/291131638.db2.gz QVXVUACNNIWBIU-AVGNSLFASA-N -1 3 388.460 3.969 1 0 biogenic,in-vitro GHAFHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc3ccc(Cl)cc3nc2Cl)S1 ZINC000098083276 211377712 /nfs/dbraw/zinc/37/77/12/211377712.db2.gz ZDSKLKJHXSSGGL-CQSZACIVSA-N -1 3 383.260 3.543 1 0 GHAFHM Fc1cnc(Nc2ccc(-c3nnn[n-]3)cc2)nc1Nc1ccccc1Cl ZINC000087613231 211179264 /nfs/dbraw/zinc/17/92/64/211179264.db2.gz JGBVPRGLWQWHIG-UHFFFAOYSA-N -1 3 382.790 3.936 1 0 GHAFHM Fc1cnc(Nc2ccc(-c3nn[n-]n3)cc2)nc1Nc1ccccc1Cl ZINC000087613231 211179267 /nfs/dbraw/zinc/17/92/67/211179267.db2.gz JGBVPRGLWQWHIG-UHFFFAOYSA-N -1 3 382.790 3.936 1 0 GHAFHM COc1cc(N)ccc1-c1nc2s[n-]c(-c3ccc(F)cc3F)c-2c(=O)n1 ZINC000084633787 211173035 /nfs/dbraw/zinc/17/30/35/211173035.db2.gz ROZAIVIPIKBUMP-UHFFFAOYSA-N -1 3 386.383 3.583 1 0 GHAFHM Cc1n[nH]c(C)c1CN(C)Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[n-]2)cc1 ZINC000023311838 209175982 /nfs/dbraw/zinc/17/59/82/209175982.db2.gz UTQVJRVNJWBIQY-UHFFFAOYSA-N -1 3 391.397 3.840 1 0 GHAFHM COc1ccc(-n2cc(Cc3ccc([O-])c(Br)c3)sc2=O)cc1 ZINC000073224564 222269127 /nfs/dbraw/zinc/26/91/27/222269127.db2.gz FGDDYUAQYZVZMX-UHFFFAOYSA-N -1 3 392.274 3.967 1 0 GHAFHM COc1ccc(C(=O)Nc2cccc([O-])c2NC(=O)c2ccc(OC)cc2)cc1 ZINC000013557917 210066993 /nfs/dbraw/zinc/06/69/93/210066993.db2.gz CZQAWABRVRNXCC-UHFFFAOYSA-N -1 3 392.411 3.914 1 0 GHAFHM COc1ccc(OC)c(Cc2cc(O)c3c(c2)Cc2cccc([O-])c2C3=O)c1 ZINC000013736889 210085948 /nfs/dbraw/zinc/08/59/48/210085948.db2.gz FETXHEWTZKEYQS-UHFFFAOYSA-N -1 3 376.408 3.841 1 0 GHAFHM COc1ccc(OC)c(Cc2cc([O-])c3c(c2)Cc2cccc(O)c2C3=O)c1 ZINC000013736889 210085953 /nfs/dbraw/zinc/08/59/53/210085953.db2.gz FETXHEWTZKEYQS-UHFFFAOYSA-N -1 3 376.408 3.841 1 0 GHAFHM O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nnn[n-]1 ZINC000001491953 209330206 /nfs/dbraw/zinc/33/02/06/209330206.db2.gz KPIUSQVXLDOKOG-UHFFFAOYSA-N -1 3 393.632 3.927 1 0 GHAFHM O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nn[n-]n1 ZINC000001491953 209330208 /nfs/dbraw/zinc/33/02/08/209330208.db2.gz KPIUSQVXLDOKOG-UHFFFAOYSA-N -1 3 393.632 3.927 1 0 GHAFHM COc1cc([O-])c2c(c1)OC[C@H](c1cc(CC=C(C)C)c(O)cc1OC)C2=O ZINC000014762871 291132848 /nfs/dbraw/zinc/13/28/48/291132848.db2.gz RGXQEROHDTYEQG-MRXNPFEDSA-N -1 3 384.428 3.983 1 0 biogenic,in-vitro GHAFHM CC1(C)[C@@H]2CC[C@]3(C)Oc4c5c(cc([O-])c4C[C@@H]3[C@@]2(C)CC[C@@H]1O)C(=O)OC5 ZINC000071319003 211045981 /nfs/dbraw/zinc/04/59/81/211045981.db2.gz WHXNYSBXVSPILE-FKQDBXSBSA-N -1 3 386.488 3.970 1 0 GHAFHM COc1ccc(Cc2cc(O)c3c(c2)Cc2cccc([O-])c2C3=O)c(OC)c1 ZINC000013736887 210086327 /nfs/dbraw/zinc/08/63/27/210086327.db2.gz JFOZKSWZIFCIDV-UHFFFAOYSA-N -1 3 376.408 3.841 1 0 GHAFHM COc1ccc(Cc2cc([O-])c3c(c2)Cc2cccc(O)c2C3=O)c(OC)c1 ZINC000013736887 210086331 /nfs/dbraw/zinc/08/63/31/210086331.db2.gz JFOZKSWZIFCIDV-UHFFFAOYSA-N -1 3 376.408 3.841 1 0 GHAFHM O=C([N-]c1nc2nncc-2c2nc(-c3ccco3)[nH]n21)Nc1cccc(Cl)c1 ZINC000013835601 210093411 /nfs/dbraw/zinc/09/34/11/210093411.db2.gz CSGAYPUTEQNSDK-UHFFFAOYSA-N -1 3 394.782 3.558 1 0 GHAFHM O=c1cc(Nc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)[nH]c(=S)[n-]1 ZINC000066259935 211001601 /nfs/dbraw/zinc/00/16/01/211001601.db2.gz DWJLTLNKOUPJJS-UHFFFAOYSA-N -1 3 397.847 3.529 1 0 GHAFHM Cc1cccc(NC(=O)N2CCc3nc(-c4cc5ccccc5[nH]c4=O)[n-]c3C2)c1 ZINC000084616805 211171541 /nfs/dbraw/zinc/17/15/41/211171541.db2.gz IAMASSASKSPWFY-UHFFFAOYSA-N -1 3 399.454 3.817 1 0 GHAFHM Cc1cccc(NC(=O)N2CCc3[n-]c(-c4cc5ccccc5[nH]c4=O)nc3C2)c1 ZINC000084616805 211171545 /nfs/dbraw/zinc/17/15/45/211171545.db2.gz IAMASSASKSPWFY-UHFFFAOYSA-N -1 3 399.454 3.817 1 0 GHAFHM CCOC(=O)C1=C(C)N[C@]([N-]c2nc3ccccc3s2)(C(F)(F)F)C1=O ZINC000020461146 210338043 /nfs/dbraw/zinc/33/80/43/210338043.db2.gz SUWBCLBVUWODJK-OAHLLOKOSA-N -1 3 385.367 3.817 1 0 GHAFHM O=C(c1ccc([O-])cc1)N1CCc2cc3c(cc2[C@H]1c1cccc(O)c1)OCO3 ZINC000095602919 211282736 /nfs/dbraw/zinc/28/27/36/211282736.db2.gz PCBZBQMQQZLGAX-JOCHJYFZSA-N -1 3 389.407 3.614 1 0 GHAFHM CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[n-]2)c1 ZINC000084655288 211172479 /nfs/dbraw/zinc/17/24/79/211172479.db2.gz WZEGCAWKLRVSGX-UHFFFAOYSA-N -1 3 393.344 3.968 1 0 GHAFHM CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nn[n-]n2)c1 ZINC000084655288 211172483 /nfs/dbraw/zinc/17/24/83/211172483.db2.gz WZEGCAWKLRVSGX-UHFFFAOYSA-N -1 3 393.344 3.968 1 0 GHAFHM O=c1[n-]c(=O)c(Cc2ccccc2)c(N2CCC(c3cccc(Cl)c3)CC2)[nH]1 ZINC000028708035 581101743 /nfs/dbraw/zinc/10/17/43/581101743.db2.gz IYIBSFQMWALFFX-UHFFFAOYSA-N -1 3 395.890 3.691 1 0 GHAFHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc3cccc(Cl)c3nc2Cl)S1 ZINC000072109765 211069554 /nfs/dbraw/zinc/06/95/54/211069554.db2.gz QHKZSLKDBJOKDZ-CQSZACIVSA-N -1 3 383.260 3.543 1 0 GHAFHM C[C@H](CC(=O)[O-])N1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1 ZINC000027560600 221655723 /nfs/dbraw/zinc/65/57/23/221655723.db2.gz ZHIHXWNORGBAOA-CQSZACIVSA-N -1 3 382.435 3.874 1 0 GHAFHM Cc1cnc(C[S@](=O)c2nc3cscc3[n-]2)cc1OCC(F)(F)F ZINC000013448727 210061605 /nfs/dbraw/zinc/06/16/05/210061605.db2.gz NMFMOCWDQKTKKY-XMMPIXPASA-N -1 3 375.397 3.577 1 0 GHAFHM Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(Cc3nnn[n-]3)cc2)c(C)c1 ZINC000066259394 211002424 /nfs/dbraw/zinc/00/24/24/211002424.db2.gz OXHKCSROASTWEP-UHFFFAOYSA-N -1 3 391.500 3.991 1 0 GHAFHM Cc1cc2c(sc(C(=O)N(C)C)c2-c2ccc(Cc3nn[n-]n3)cc2)c(C)c1 ZINC000066259394 211002426 /nfs/dbraw/zinc/00/24/26/211002426.db2.gz OXHKCSROASTWEP-UHFFFAOYSA-N -1 3 391.500 3.991 1 0 GHAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)C(C)(C)C ZINC000073224077 222269114 /nfs/dbraw/zinc/26/91/14/222269114.db2.gz NBPOVHXUKYASOM-UHFFFAOYSA-N -1 3 389.452 3.611 1 0 GHAFHM O=C([O-])C1CN(Cc2ccc(-c3noc(-c4ccc(C5CC5)cc4)n3)cc2)C1 ZINC000013673892 210078185 /nfs/dbraw/zinc/07/81/85/210078185.db2.gz TXPQNUNBAQRPEW-UHFFFAOYSA-N -1 3 375.428 3.797 1 0 GHAFHM COc1cc2c(c([O-])c1C/C=C/c1ccc(O)cc1)[C@@H](OC)[C@@H](C(C)(C)O)O2 ZINC000095099528 291133235 /nfs/dbraw/zinc/13/32/35/291133235.db2.gz ZMVUHJMPHFFOGZ-DXRKNVDNSA-N -1 3 386.444 3.582 1 0 biogenic,in-vitro GHAFHM CCNCc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)cc(C)n1 ZINC000001914980 212259681 /nfs/dbraw/zinc/25/96/81/212259681.db2.gz ZOCAEHDYSJHZKX-UHFFFAOYSA-N -1 3 395.434 3.654 1 0 GHAFHM CO[N-]C(=O)CC1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 ZINC000013888113 221293210 /nfs/dbraw/zinc/29/32/10/221293210.db2.gz LPKYUGWFGNHHKX-NZVOUSKQSA-N -1 3 385.460 3.959 1 0 GHAFHM COC(=O)c1[n-]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F ZINC000028380189 221676076 /nfs/dbraw/zinc/67/60/76/221676076.db2.gz YMNRYTSZOBEQFB-UHFFFAOYSA-N -1 3 397.424 3.787 1 0 GHAFHM O=C([O-])C1=CCCN([C@H]2CC[C@@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447041 222070341 /nfs/dbraw/zinc/07/03/41/222070341.db2.gz YHPLTCSZJDWTFK-NBGIEHNGSA-N -1 3 387.479 3.981 1 0 GHAFHM O=C(Nc1ncccn1)c1oc2cnccc2c1Nc1ccc(Cl)c([O-])c1 ZINC000066073616 222136616 /nfs/dbraw/zinc/13/66/16/222136616.db2.gz WJDMYVBMQQULTP-UHFFFAOYSA-N -1 3 381.779 3.973 1 0 GHAFHM [O-]c1csc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccco2)n1 ZINC000084670531 222320058 /nfs/dbraw/zinc/32/00/58/222320058.db2.gz VFARRDOBEWNGCZ-ZDUSSCGKSA-N -1 3 390.262 3.823 1 0 GHAFHM CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2c1S(=O)(=O)N=C(C)[N-]2 ZINC000013585114 221275801 /nfs/dbraw/zinc/27/58/01/221275801.db2.gz FZUKNXNWDIOIMO-UHFFFAOYSA-N -1 3 393.683 3.928 1 0 GHAFHM COC(=O)[C@H](Cc1ccccc1)c1ccc2c(c1[O-])C(=O)c1c(O)cccc1C2 ZINC000013606185 221276943 /nfs/dbraw/zinc/27/69/43/221276943.db2.gz VVXWPSPMCYIUAT-GOSISDBHSA-N -1 3 388.419 3.732 1 0 GHAFHM O=C(c1ccc(-n2cc(-c3cccc(Cl)c3)nn2)cc1[O-])N1CCCCC1 ZINC000071329321 222182000 /nfs/dbraw/zinc/18/20/00/222182000.db2.gz XZTKCAMBNGTKFF-UHFFFAOYSA-N -1 3 382.851 3.919 1 0 GHAFHM Cc1sc(C)c2[n-]c([S@@](=O)Cc3cc(OCC(F)(F)F)ccn3)nc12 ZINC000013448867 221268768 /nfs/dbraw/zinc/26/87/68/221268768.db2.gz QKSKMOOKGHZTRY-RUZDIDTESA-N -1 3 389.424 3.885 1 0 GHAFHM O=C([O-])C1=CCCN([C@H]2CC[C@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447042 222070521 /nfs/dbraw/zinc/07/05/21/222070521.db2.gz YHPLTCSZJDWTFK-CPJSRVTESA-N -1 3 387.479 3.981 1 0 GHAFHM O=C([O-])C1=CCCN([C@@H]2CC[C@@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447044 222071336 /nfs/dbraw/zinc/07/13/36/222071336.db2.gz YHPLTCSZJDWTFK-CJFMBICVSA-N -1 3 387.479 3.981 1 0 GHAFHM COc1ccc(-c2nc3c(cccc3C(=O)Nc3ncccc3[O-])[nH]2)cc1OC ZINC000071318398 222180702 /nfs/dbraw/zinc/18/07/02/222180702.db2.gz OCSZVHRKACEBJD-UHFFFAOYSA-N -1 3 390.399 3.600 1 0 GHAFHM COc1ccc(-c2nc3cccc(C(=O)Nc4ncccc4[O-])c3[nH]2)cc1OC ZINC000071318398 222180706 /nfs/dbraw/zinc/18/07/06/222180706.db2.gz OCSZVHRKACEBJD-UHFFFAOYSA-N -1 3 390.399 3.600 1 0 GHAFHM CCC[C@H]1CC(=O)Oc2c(C(=O)[C@@H](C)[C@@H](C)O)c([O-])c3c(c21)OC(C)(C)C=C3 ZINC000006381342 570478351 /nfs/dbraw/zinc/47/83/51/570478351.db2.gz QVXVUACNNIWBIU-XQQFMLRXSA-N -1 3 388.460 3.969 1 0 GHAFHM COc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc([O-])c(Cl)c3)nc1-2 ZINC000045366067 581095698 /nfs/dbraw/zinc/09/56/98/581095698.db2.gz RHNQIPARHTZKOF-UHFFFAOYSA-N -1 3 382.807 3.749 1 0 GHAFHM O=C1[N-]C(=O)C(CSCc2cccs2)(CSCc2cccs2)N1 ZINC000006567187 212148364 /nfs/dbraw/zinc/14/83/64/212148364.db2.gz DAFKXHCLLOCJAA-UHFFFAOYSA-N -1 3 384.573 3.554 1 0 GHAFHM CCCS(=O)(=O)c1ccc2nc(-c3cn(-c4ccccc4)ccc3=O)[n-]c2c1 ZINC000084672170 222319203 /nfs/dbraw/zinc/31/92/03/222319203.db2.gz IGDKFGZQZAKEIU-UHFFFAOYSA-N -1 3 393.468 3.565 1 0 GHAFHM CCCS(=O)(=O)c1ccc2[n-]c(-c3cn(-c4ccccc4)ccc3=O)nc2c1 ZINC000084672170 222319209 /nfs/dbraw/zinc/31/92/09/222319209.db2.gz IGDKFGZQZAKEIU-UHFFFAOYSA-N -1 3 393.468 3.565 1 0 GHAFHM Cc1c(C[S@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)F ZINC000013448721 221269195 /nfs/dbraw/zinc/26/91/95/221269195.db2.gz UMZLOYDUDZDEAD-XMMPIXPASA-N -1 3 375.397 3.577 1 0 GHAFHM CCC[C@H]1CC(=O)Oc2c(C(=O)[C@H](C)[C@@H](C)O)c([O-])c3c(c21)OC(C)(C)C=C3 ZINC000006381344 570478192 /nfs/dbraw/zinc/47/81/92/570478192.db2.gz QVXVUACNNIWBIU-UPJWGTAASA-N -1 3 388.460 3.969 1 0 GHAFHM C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)OC3)O2 ZINC000033505431 571045730 /nfs/dbraw/zinc/04/57/30/571045730.db2.gz HKNSYAPUOMHZDE-RCJATNNHSA-N -1 3 386.488 3.970 1 0 GHAFHM CCC(=O)c1ccc(OCCCCOc2ccc(-c3nnn[n-]3)cc2)c(C)c1O ZINC000013582295 221275731 /nfs/dbraw/zinc/27/57/31/221275731.db2.gz SEGANYYDWCNERD-UHFFFAOYSA-N -1 3 396.447 3.711 1 0 GHAFHM CCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[n-]n3)cc2)c(C)c1O ZINC000013582295 221275733 /nfs/dbraw/zinc/27/57/33/221275733.db2.gz SEGANYYDWCNERD-UHFFFAOYSA-N -1 3 396.447 3.711 1 0 GHAFHM CC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)NCc2ccccc2)c1[O-] ZINC000096926928 136187886 /nfs/dbraw/zinc/18/78/86/136187886.db2.gz UNOUURIIORIIFR-UHFFFAOYSA-N -1 3 395.459 3.906 1 0 GHAFHM O=c1[nH]c2ccccc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[n-]1 ZINC000034803976 221805134 /nfs/dbraw/zinc/80/51/34/221805134.db2.gz XOUKWAJFROZZDQ-IBGZPJMESA-N -1 3 385.471 3.578 1 0 GHAFHM O=C([O-])c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O ZINC000066078988 222136758 /nfs/dbraw/zinc/13/67/58/222136758.db2.gz GXVMSXSWXZFFEL-UHFFFAOYSA-N -1 3 380.419 3.516 1 0 GHAFHM Cc1c(C[S@@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)F ZINC000013448718 221268912 /nfs/dbraw/zinc/26/89/12/221268912.db2.gz UMZLOYDUDZDEAD-DEOSSOPVSA-N -1 3 375.397 3.577 1 0 GHAFHM CCCC[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000072122786 222208913 /nfs/dbraw/zinc/20/89/13/222208913.db2.gz LTHLLNWDSVMNLD-NRFANRHFSA-N -1 3 389.517 3.623 1 0 GHAFHM