smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1[nH+]cc(C[C@@H](Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000001533434 562922494 /nfs/dbraw/zinc/92/24/94/562922494.db2.gz DQUXNRZEHSHRHI-SFHVURJKSA-N -1 1 426.538 4.520 1 0 IJAFMM O=C1C[C@H](c2ccccc2Cl)C2(C(=O)[N-]C(=S)NC2=O)[C@@H](c2ccccc2Cl)C1 ZINC000001866514 562925159 /nfs/dbraw/zinc/92/51/59/562925159.db2.gz FEPIIKKLJAZGOK-HUUCEWRRSA-N -1 1 447.343 4.581 1 0 IJAFMM O=C(CCc1ccc(OCc2ccccc2)cc1)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000003797158 562938119 /nfs/dbraw/zinc/93/81/19/562938119.db2.gz JWBHIIATYJXDFR-DEOSSOPVSA-N -1 1 445.540 4.975 1 0 IJAFMM CCOc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2ccccc2)cc1 ZINC000028220968 563051759 /nfs/dbraw/zinc/05/17/59/563051759.db2.gz HSSWMBDTTLFOLC-UHFFFAOYSA-N -1 1 428.407 4.774 1 0 IJAFMM CN(Cc1ccc(S(=O)(=O)c2ccc([O-])cc2)cc1)c1ccc2c3c(cccc31)C(=O)N2 ZINC000013450159 562987225 /nfs/dbraw/zinc/98/72/25/562987225.db2.gz SGIXIVWJEJURJH-UHFFFAOYSA-N -1 1 444.512 4.580 1 0 IJAFMM O=C1[N-]C(=S)SC1=Cc1ccc2c(c1)N(CCc1cccc(Cl)c1)C(=O)CO2 ZINC000028883397 563067932 /nfs/dbraw/zinc/06/79/32/563067932.db2.gz FYUPPUJTABBBOV-YVLHZVERSA-N -1 1 430.938 4.637 1 0 IJAFMM CC(C)(C)[C@H](O)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029229647 563076903 /nfs/dbraw/zinc/07/69/03/563076903.db2.gz BXSRUDNNNKMNFU-OAHLLOKOSA-N -1 1 425.432 4.748 1 0 IJAFMM O=C(c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1nc(C(=O)c2cccnc2)c[n-]1 ZINC000040791392 563106794 /nfs/dbraw/zinc/10/67/94/563106794.db2.gz RJMVTHMJMBHKET-UHFFFAOYSA-N -1 1 440.890 4.923 1 0 IJAFMM COc1ccc(CSc2nc(Cc3ccc(Br)cc3)c(C)c(=O)[n-]2)cc1 ZINC000040893829 563110200 /nfs/dbraw/zinc/11/02/00/563110200.db2.gz CTDJVOWMDSUJER-UHFFFAOYSA-N -1 1 431.355 4.733 1 0 IJAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccn5)cc4s3)c(F)c2)C1 ZINC000073157136 563169140 /nfs/dbraw/zinc/16/91/40/563169140.db2.gz HQSASLLCQVSOEJ-UHFFFAOYSA-N -1 1 433.508 4.605 1 0 IJAFMM CCCCC1=C(c2nn[n-]n2)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473496 562988432 /nfs/dbraw/zinc/98/84/32/562988432.db2.gz YIOPPRAUOBSFPG-QHCPKHFHSA-N -1 1 434.496 4.950 1 0 IJAFMM CC(C)CCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000013831924 563011225 /nfs/dbraw/zinc/01/12/25/563011225.db2.gz QQQWTASPHSAASI-XDHOZWIPSA-N -1 1 438.549 4.990 1 0 IJAFMM COc1ccc(/C=C/NC(=O)[C@@H](c2csc3ccc(Cl)cc32)[P@](=O)([O-])O)cc1 ZINC000028604316 563059782 /nfs/dbraw/zinc/05/97/82/563059782.db2.gz ROERCQZZPQATNB-GFOMBABLSA-N -1 1 437.841 4.569 1 0 IJAFMM COc1ccc(CSc2nc(Cc3ccccc3Br)c(C)c(=O)[n-]2)cc1 ZINC000040914062 563111208 /nfs/dbraw/zinc/11/12/08/563111208.db2.gz WQCJXNHSDUONRF-UHFFFAOYSA-N -1 1 431.355 4.733 1 0 IJAFMM CC1(C)Oc2c3c(c(O)cc2O)-c2oc4c5c(cc(=O)c-4c([O-])c2C[C@@H]31)OC(C)(C)C=C5 ZINC000013414433 291388221 /nfs/dbraw/zinc/38/82/21/291388221.db2.gz OCZFLOUWXXGBPC-LBPRGKRZSA-N -1 1 434.444 4.572 1 0 biogenic,in-vitro IJAFMM CC1(C)Oc2c3c(c(O)cc2O)-c2oc4c5c(cc([O-])c4c(=O)c2C[C@@H]31)OC(C)(C)C=C5 ZINC000013414433 291388222 /nfs/dbraw/zinc/38/82/22/291388222.db2.gz OCZFLOUWXXGBPC-LBPRGKRZSA-N -1 1 434.444 4.572 1 0 biogenic,in-vitro IJAFMM C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(C(=O)[O-])c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568125 563058481 /nfs/dbraw/zinc/05/84/81/563058481.db2.gz PJVKDRACEUPJIP-WUNINGJWSA-N -1 1 433.460 4.801 1 0 IJAFMM O=C(N/C=C/c1ccc(F)c(F)c1)[C@H](c1csc2ccc(Cl)cc21)[P@@](=O)([O-])O ZINC000038309791 563097410 /nfs/dbraw/zinc/09/74/10/563097410.db2.gz PITXXAVRRFWMAI-RTRPANQVSA-N -1 1 443.795 4.839 1 0 IJAFMM CCCc1c(O)c(C(C)=O)ccc1OCc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000027898955 563048248 /nfs/dbraw/zinc/04/82/48/563048248.db2.gz NVMSCHGAJOBELO-UHFFFAOYSA-N -1 1 439.533 4.927 1 0 IJAFMM COc1ccc(COCCSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[n-]2)cc1 ZINC000028863025 563067052 /nfs/dbraw/zinc/06/70/52/563067052.db2.gz ALBYSWLYZLYNNT-CQSZACIVSA-N -1 1 446.519 4.826 1 0 IJAFMM Cn1cc([C@H](C(=O)Nc2ccc3ccccc3c2)[P@](=O)([O-])O)c2cc(Cl)ccc21 ZINC000040584895 563105480 /nfs/dbraw/zinc/10/54/80/563105480.db2.gz NADOKDDYJDHJLL-HXUWFJFHSA-N -1 1 428.812 4.842 1 0 IJAFMM CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](C(=O)OCC)c1nn[n-]n1 ZINC000040975640 563115258 /nfs/dbraw/zinc/11/52/58/563115258.db2.gz QTBCHPLDJNXJMB-UOUUAMEJSA-N -1 1 433.597 4.734 1 0 IJAFMM COC(=O)c1ccc(Oc2ccc(C=C3SC(=O)[N-]C3=O)cc2OC)c2ccccc12 ZINC000066077937 563157778 /nfs/dbraw/zinc/15/77/78/563157778.db2.gz LHEAAXNLFNVCGK-NDENLUEZSA-N -1 1 435.457 4.751 1 0 IJAFMM Cc1ccc(NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cc(Cl)ccc2[O-])cc1 ZINC000096937718 563199665 /nfs/dbraw/zinc/19/96/65/563199665.db2.gz WGIUMALVMKKLHH-JOCHJYFZSA-N -1 1 447.922 4.815 1 0 IJAFMM COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2ccc(F)cc2)cc1 ZINC000028218619 563051616 /nfs/dbraw/zinc/05/16/16/563051616.db2.gz DVOKJHLTWCSLHG-UHFFFAOYSA-N -1 1 432.370 4.523 1 0 IJAFMM COc1c2c(c([O-])c3ncc(Cc4ccc(F)cc4)cc31)C(=O)N(Cc1ccc(F)cc1)C2 ZINC000040393267 563100141 /nfs/dbraw/zinc/10/01/41/563100141.db2.gz QMXPMYKXLRRXLH-UHFFFAOYSA-N -1 1 446.453 4.974 1 0 IJAFMM CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C\C=C/c1cccc([O-])c1Cl ZINC000040421745 563102350 /nfs/dbraw/zinc/10/23/50/563102350.db2.gz PYYRNYVESSAKJY-IMLKSGCISA-N -1 1 448.987 4.897 1 0 IJAFMM C[N@H+]1CCc2cc(O)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1 ZINC000045302523 563129460 /nfs/dbraw/zinc/12/94/60/563129460.db2.gz PMJOPOWIMQFDOF-UHFFFAOYSA-N -1 1 442.968 4.544 1 0 IJAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4cnc(Cc5ccccc5)cc4s3)c(F)c2)C1 ZINC000066076914 563157575 /nfs/dbraw/zinc/15/75/75/563157575.db2.gz SZUKHKIGVWYCCX-UHFFFAOYSA-N -1 1 433.508 4.605 1 0 IJAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4nc(Cc5ccccc5)ccc4s3)c(F)c2)C1 ZINC000066112867 563159109 /nfs/dbraw/zinc/15/91/09/563159109.db2.gz WCLORTHIBMHSSY-UHFFFAOYSA-N -1 1 433.508 4.605 1 0 IJAFMM Nc1cc([N-]S(=O)(=O)c2ccccc2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 ZINC000095574721 563185461 /nfs/dbraw/zinc/18/54/61/563185461.db2.gz SYKRQJDYTBBJQM-UHFFFAOYSA-N -1 1 441.516 4.675 1 0 IJAFMM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000026960005 563038242 /nfs/dbraw/zinc/03/82/42/563038242.db2.gz KHWHTBDGXPHZMC-RILCYTOFSA-N -1 1 439.533 4.804 1 0 IJAFMM COc1ccc(CSc2nc(Cc3cccc(Br)c3)c(C)c(=O)[n-]2)cc1 ZINC000040845753 563107458 /nfs/dbraw/zinc/10/74/58/563107458.db2.gz FNJVPVOGKISWNI-UHFFFAOYSA-N -1 1 431.355 4.733 1 0 IJAFMM CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C)cc2)[n-]c1=O ZINC000072176451 563165717 /nfs/dbraw/zinc/16/57/17/563165717.db2.gz BTOPBLQJAJYHTD-UHFFFAOYSA-N -1 1 433.577 4.569 1 0 IJAFMM CCCc1ccccc1OC[C@H](O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000073199143 563170173 /nfs/dbraw/zinc/17/01/73/563170173.db2.gz KJDYLMKAHXVKSK-SYERDGIWSA-N -1 1 429.563 4.787 1 0 IJAFMM Cn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[n-]c2=O)cc1=O ZINC000027310859 563041370 /nfs/dbraw/zinc/04/13/70/563041370.db2.gz ASUOIUZBYGTPJL-UHFFFAOYSA-N -1 1 437.609 4.735 1 0 IJAFMM O=C(Nc1ccc(SC(F)(F)F)cc1)c1cc(I)ccc1[O-] ZINC000028863598 563067067 /nfs/dbraw/zinc/06/70/67/563067067.db2.gz FQIZDJKWGLKLJN-UHFFFAOYSA-N -1 1 439.196 4.861 1 0 IJAFMM CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccccc3Cl)CC2)cc1)C(=O)[O-] ZINC000040408942 563101530 /nfs/dbraw/zinc/10/15/30/563101530.db2.gz VXPOGOZJNPRXID-HSZRJFAPSA-N -1 1 429.944 4.540 1 0 IJAFMM O=C([O-])C1CN(Cc2cc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)cs2)C1 ZINC000073258524 563171486 /nfs/dbraw/zinc/17/14/86/563171486.db2.gz BBKPNEUTSVSQSU-UHFFFAOYSA-N -1 1 433.489 4.774 1 0 IJAFMM O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1[O-] ZINC000096932399 563198834 /nfs/dbraw/zinc/19/88/34/563198834.db2.gz QBKIWIGIOXZEFM-LJQANCHMSA-N -1 1 429.303 4.679 1 0 IJAFMM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000003802393 562938291 /nfs/dbraw/zinc/93/82/91/562938291.db2.gz KHWHTBDGXPHZMC-VKNPPUGMSA-N -1 1 439.533 4.804 1 0 IJAFMM CCCCc1ncc(C=C2C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)[O-])cc1 ZINC000013743405 563003585 /nfs/dbraw/zinc/00/35/85/563003585.db2.gz XDEYLPDDRSQZQP-DEDYPNTBSA-N -1 1 438.528 4.751 1 0 IJAFMM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3cc(OC)c(OC)c(OC)c3)ccc21 ZINC000028822209 563065676 /nfs/dbraw/zinc/06/56/76/563065676.db2.gz BNALQXASABMWQB-UHFFFAOYSA-N -1 1 440.521 4.641 1 0 IJAFMM COc1ccc(C(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[n-]2)cc1 ZINC000040880568 563109773 /nfs/dbraw/zinc/10/97/73/563109773.db2.gz RELAFDCAHKDEPY-UHFFFAOYSA-N -1 1 435.332 4.651 1 0 IJAFMM CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(C)(C)O)cc2)cc1 ZINC000049052599 563136961 /nfs/dbraw/zinc/13/69/61/563136961.db2.gz VTKKRJPEDJJDSW-UHFFFAOYSA-N -1 1 447.601 4.503 1 0 IJAFMM Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2/C=C/c2ccccc2)NC(=O)CO3)cc1C ZINC000072138455 563164347 /nfs/dbraw/zinc/16/43/47/563164347.db2.gz PSQKROPAUXFMFR-MDZDMXLPSA-N -1 1 434.517 4.606 1 0 IJAFMM O=C([O-])C[C@@H](Cc1nc2ccc(I)cc2[nH]1)c1cccc(Cl)c1 ZINC000072142925 563164867 /nfs/dbraw/zinc/16/48/67/563164867.db2.gz CNMVTZHFKYJUKX-LLVKDONJSA-N -1 1 440.668 4.622 1 0 IJAFMM O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)[N-]C(=S)NC2=O)[C@H](c2ccc(Cl)cc2)C1 ZINC000006041403 562946055 /nfs/dbraw/zinc/94/60/55/562946055.db2.gz XQXNKCUGTQWTRM-IRXDYDNUSA-N -1 1 447.343 4.581 1 0 IJAFMM Cc1c(=O)[n-]c(SCc2ccc3c(c2)OCO3)nc1Cc1c(Cl)cccc1Cl ZINC000013677589 563000659 /nfs/dbraw/zinc/00/06/59/563000659.db2.gz LUHFWPAJZPMGRW-UHFFFAOYSA-N -1 1 435.332 4.997 1 0 IJAFMM Cc1c2c(c(C)c(O)c1C)[C@@H](COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000029561870 563082406 /nfs/dbraw/zinc/08/24/06/563082406.db2.gz ABOSCAPUJPXDMK-RMFUMNGISA-N -1 1 439.533 4.975 1 0 IJAFMM CCc1c(Cc2cccc(Br)c2)nc(SCc2ccc(OC)cc2)[n-]c1=O ZINC000040900117 563110946 /nfs/dbraw/zinc/11/09/46/563110946.db2.gz RGNNRNFCLDKKQN-UHFFFAOYSA-N -1 1 445.382 4.987 1 0 IJAFMM O=C([O-])C[C@H](Cc1nc2ccc(I)cc2[nH]1)c1cccc(Cl)c1 ZINC000072142924 563164922 /nfs/dbraw/zinc/16/49/22/563164922.db2.gz CNMVTZHFKYJUKX-NSHDSACASA-N -1 1 440.668 4.622 1 0 IJAFMM CCCc1ccccc1OC[C@@H](O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000073199144 563170168 /nfs/dbraw/zinc/17/01/68/563170168.db2.gz KJDYLMKAHXVKSK-BRLDDBHUSA-N -1 1 429.563 4.787 1 0 IJAFMM O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1)c1cc(Cl)ccc1[O-] ZINC000096932408 563198812 /nfs/dbraw/zinc/19/88/12/563198812.db2.gz OELLOODSYMMOQI-IBGZPJMESA-N -1 1 429.303 4.679 1 0 IJAFMM Cc1[nH]nc2c1cc([N-]S(=O)(=O)c1cccc(-c3ccncc3)c1)cc2NCC(C)C ZINC000013531400 562992180 /nfs/dbraw/zinc/99/21/80/562992180.db2.gz BDHXGZJGAYRSPJ-UHFFFAOYSA-N -1 1 435.553 4.802 1 0 IJAFMM CCCCc1[nH+]cc(/C=C(\C[C@@H]2CCCS2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000013831929 563011215 /nfs/dbraw/zinc/01/12/15/563011215.db2.gz MTCHFCCWJMAHAL-YWFITGJYSA-N -1 1 428.554 4.726 1 0 IJAFMM O=C(c1ccc(Cl)cc1[O-])N1CCc2c3ccccc3n(Cc3ccc(O)cc3)c2C1 ZINC000014946252 563015395 /nfs/dbraw/zinc/01/53/95/563015395.db2.gz BATDWBFOHSRWLI-UHFFFAOYSA-N -1 1 432.907 4.953 1 0 IJAFMM CCOC(=O)c1cn(-c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c([C@@H](C)CC)n1 ZINC000028569347 563058764 /nfs/dbraw/zinc/05/87/64/563058764.db2.gz OWVMBSXXEMJSDK-NSHDSACASA-N -1 1 438.368 4.875 1 0 IJAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000028975593 563071426 /nfs/dbraw/zinc/07/14/26/563071426.db2.gz UJALFRAYPBNYQJ-UHFFFAOYSA-N -1 1 440.496 4.527 1 0 IJAFMM O=C(c1ccccc1)C(C(=O)c1ccccc1)(c1cccc2ccccc21)[P@@](=O)([O-])O ZINC000029479011 563081033 /nfs/dbraw/zinc/08/10/33/563081033.db2.gz HKSUKLUJJBYUNP-UHFFFAOYSA-N -1 1 430.396 4.979 1 0 IJAFMM CN(C)C(=O)c1ccc([O-])c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000035323277 563089799 /nfs/dbraw/zinc/08/97/99/563089799.db2.gz SHWUNTUXBKQEQO-UHFFFAOYSA-N -1 1 448.563 4.579 1 0 IJAFMM CN(C)C(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[n-]n5)cc43)cc2)cc1 ZINC000040950038 563113809 /nfs/dbraw/zinc/11/38/09/563113809.db2.gz FEEXBZJKUGASDW-UHFFFAOYSA-N -1 1 442.504 4.638 1 0 IJAFMM O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000096932407 563198828 /nfs/dbraw/zinc/19/88/28/563198828.db2.gz VDXPOMCEKWAGSX-IBGZPJMESA-N -1 1 429.303 4.679 1 0 IJAFMM COc1cc(O)c2c3c1OC(C)(C)[C@H]3Cc1c(=O)c3c([O-])cc4c(c3oc1-2)C=CC(C)(C)O4 ZINC000013414448 571701525 /nfs/dbraw/zinc/70/15/25/571701525.db2.gz HKEMUQOOVFTSNA-ZDUSSCGKSA-N -1 1 448.471 4.875 1 0 endogenous,in-man IJAFMM Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(Cl)cc2)c1 ZINC000013602445 562996966 /nfs/dbraw/zinc/99/69/66/562996966.db2.gz CKMFIKFDLWJESX-UHFFFAOYSA-N -1 1 439.851 4.709 1 0 IJAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)cnc4s3)c(F)c2)C1 ZINC000066113247 563159111 /nfs/dbraw/zinc/15/91/11/563159111.db2.gz QMNUVBHTCZWIBM-UHFFFAOYSA-N -1 1 433.508 4.605 1 0 IJAFMM O=S(=O)([N-]c1ccc(Br)cc1)c1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000002468004 562928086 /nfs/dbraw/zinc/92/80/86/562928086.db2.gz FXEDFZWVCUAWEQ-UHFFFAOYSA-N -1 1 428.311 4.793 1 0 IJAFMM O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000028953923 563070016 /nfs/dbraw/zinc/07/00/16/563070016.db2.gz XANYDTDNPVDRJP-APSNUPSMSA-N -1 1 443.456 4.665 1 0 IJAFMM CCc1c(=O)[n-]c(SCC(=O)c2ccc(F)cc2)nc1Cc1c(F)cccc1Cl ZINC000040401374 563100889 /nfs/dbraw/zinc/10/08/89/563100889.db2.gz UZNUXNBWVUNFCE-UHFFFAOYSA-N -1 1 434.895 4.830 1 0 IJAFMM CCCn1[n-]c(=O)c2cc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)ccc21 ZINC000059049516 563146058 /nfs/dbraw/zinc/14/60/58/563146058.db2.gz OUMKAVGLHVITRR-UHFFFAOYSA-N -1 1 430.386 4.666 1 0 IJAFMM COc1ccc(CSc2nc(C(=O)c3cccc(Br)c3)c(C)c(=O)[n-]2)cc1 ZINC000096939921 563200142 /nfs/dbraw/zinc/20/01/42/563200142.db2.gz QPWGEEPLKWWNCH-UHFFFAOYSA-N -1 1 445.338 4.785 1 0 IJAFMM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000001493326 562922406 /nfs/dbraw/zinc/92/24/06/562922406.db2.gz KHWHTBDGXPHZMC-XFWAWQDHSA-N -1 1 439.533 4.804 1 0 IJAFMM CC1(C)Oc2c3c(c(O)cc2O)-c2oc4c5c(cc(=O)c-4c([O-])c2C[C@H]31)OC(C)(C)C=C5 ZINC000013414430 562985893 /nfs/dbraw/zinc/98/58/93/562985893.db2.gz OCZFLOUWXXGBPC-GFCCVEGCSA-N -1 1 434.444 4.572 1 0 IJAFMM CC1(C)Oc2c3c(c(O)cc2O)-c2oc4c5c(cc([O-])c4c(=O)c2C[C@H]31)OC(C)(C)C=C5 ZINC000013414430 562985894 /nfs/dbraw/zinc/98/58/94/562985894.db2.gz OCZFLOUWXXGBPC-GFCCVEGCSA-N -1 1 434.444 4.572 1 0 IJAFMM CCCCc1[nH+]cc(/C=C(\C[C@H]2CCCS2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000013831930 563011234 /nfs/dbraw/zinc/01/12/34/563011234.db2.gz MTCHFCCWJMAHAL-VOMPUTFMSA-N -1 1 428.554 4.726 1 0 IJAFMM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000026960015 563038267 /nfs/dbraw/zinc/03/82/67/563038267.db2.gz KHWHTBDGXPHZMC-AYUSBESLSA-N -1 1 439.533 4.804 1 0 IJAFMM O=C([O-])C[C@H](c1cccnc1)n1ccc2c1cccc2CCc1ccc2c(n1)NCCC2 ZINC000028707417 563062101 /nfs/dbraw/zinc/06/21/01/563062101.db2.gz WWUJBWRZVJNABY-XMMPIXPASA-N -1 1 426.520 4.639 1 0 IJAFMM Nc1ccccc1NC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000029052796 563073161 /nfs/dbraw/zinc/07/31/61/563073161.db2.gz DDFXLJZLWDEHBH-UHFFFAOYSA-N -1 1 428.517 4.564 1 0 IJAFMM O=C(N/C=C/c1ccc(F)cc1)[C@@H](c1csc2ccc(Cl)cc21)[P@@](=O)([O-])O ZINC000040585130 563105467 /nfs/dbraw/zinc/10/54/67/563105467.db2.gz WYJAXLRHJUBHGU-IWAYRVGRSA-N -1 1 425.805 4.700 1 0 IJAFMM O=C([O-])C1CN(Cc2ccc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)s2)C1 ZINC000073258726 563171504 /nfs/dbraw/zinc/17/15/04/563171504.db2.gz OHLZFMQAPXBXJP-UHFFFAOYSA-N -1 1 433.489 4.774 1 0 IJAFMM COc1cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)[nH]c1C=C1SC(=O)[N-]C1=O ZINC000095556516 563181521 /nfs/dbraw/zinc/18/15/21/563181521.db2.gz MNDBRJVWRPEMQZ-WOJGMQOQSA-N -1 1 439.493 4.752 1 0 IJAFMM O=S(=O)([N-]c1cccc(CO)c1)c1ccc(-c2ccc(Br)cc2F)cc1 ZINC000095583985 563188519 /nfs/dbraw/zinc/18/85/19/563188519.db2.gz QSAZPEKRYISSHV-UHFFFAOYSA-N -1 1 436.302 4.548 1 0 IJAFMM C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(C=O)c(O)cc(/C(C)=C/C(=O)[O-])c1C(=O)O2 ZINC000033954389 563085069 /nfs/dbraw/zinc/08/50/69/563085069.db2.gz OEOPAPDNSRVRHC-GNXRPPCSSA-N -1 1 438.432 4.758 1 0 IJAFMM CCn1c2ccccc2c2cc(S(=O)(=O)[N-]c3cc(OC)c(OC)c(OC)c3)ccc21 ZINC000035064595 563089162 /nfs/dbraw/zinc/08/91/62/563089162.db2.gz BAZZRLJFCKDQKR-UHFFFAOYSA-N -1 1 440.521 4.641 1 0 IJAFMM CCc1c(Cc2ccc(Br)cc2)nc(SCc2ccc(OC)cc2)[n-]c1=O ZINC000040914843 563111252 /nfs/dbraw/zinc/11/12/52/563111252.db2.gz KVIYPLPGDYDBFM-UHFFFAOYSA-N -1 1 445.382 4.987 1 0 IJAFMM CCOC(=O)c1cc(C(=O)[N-]c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)on1 ZINC000045244998 563126296 /nfs/dbraw/zinc/12/62/96/563126296.db2.gz GFSCKCPLKFPACO-UHFFFAOYSA-N -1 1 447.291 4.689 1 0 IJAFMM Cc1ccc(C)c(COc2cc(NC(=O)C3CCCCC3)ccc2[N-]S(C)(=O)=O)c1 ZINC000072183027 563167562 /nfs/dbraw/zinc/16/75/62/563167562.db2.gz ZZWFUQIEDDGGTR-UHFFFAOYSA-N -1 1 430.570 4.773 1 0 IJAFMM O=C1C[C@H](c2ccc(Cl)cc2)C2(C(=O)[N-]C(=S)NC2=O)[C@@H](c2ccc(Cl)cc2)C1 ZINC000001662047 562924317 /nfs/dbraw/zinc/92/43/17/562924317.db2.gz XQXNKCUGTQWTRM-IAGOWNOFSA-N -1 1 447.343 4.581 1 0 IJAFMM CCCCc1[nH+]cc(C[C@H](Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000011687120 562979096 /nfs/dbraw/zinc/97/90/96/562979096.db2.gz DQUXNRZEHSHRHI-GOSISDBHSA-N -1 1 426.538 4.520 1 0 IJAFMM COc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc43)c(C)c(=O)[n-]2)cc1 ZINC000026955958 563038159 /nfs/dbraw/zinc/03/81/59/563038159.db2.gz QYZSMKWFGNBBQU-UHFFFAOYSA-N -1 1 430.529 4.806 1 0 IJAFMM Cc1c2c(c(C)c(O)c1C)[C@H](COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000029561869 563082394 /nfs/dbraw/zinc/08/23/94/563082394.db2.gz ABOSCAPUJPXDMK-PGLQMZEQSA-N -1 1 439.533 4.975 1 0 IJAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)OC)c1ccccc1 ZINC000038149633 563096490 /nfs/dbraw/zinc/09/64/90/563096490.db2.gz KNYJKOYEMDLHCB-INIZCTEOSA-N -1 1 435.364 4.739 1 0 IJAFMM CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[O-])s2)CC1 ZINC000095601104 563192725 /nfs/dbraw/zinc/19/27/25/563192725.db2.gz SCLMNRGNCLBCLI-UHFFFAOYSA-N -1 1 438.933 4.592 1 0 IJAFMM COc1c([O-])c(C2(c3cc[nH]c3)CCCC2)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533384 291390691 /nfs/dbraw/zinc/39/06/91/291390691.db2.gz IKZVYLHCMCCUTQ-UHFFFAOYSA-N -1 1 432.452 4.559 1 0 biogenic,in-vitro IJAFMM COc1cc(O)c2c3c1OC(C)(C)[C@@H]3Cc1c(=O)c3c([O-])cc4c(c3oc1-2)C=CC(C)(C)O4 ZINC000013414445 571701503 /nfs/dbraw/zinc/70/15/03/571701503.db2.gz HKEMUQOOVFTSNA-CYBMUJFWSA-N -1 1 448.471 4.875 1 0 endogenous,in-man IJAFMM O=C1C[C@H](c2ccc(Cl)cc2)C2(C(=O)[N-]C(=S)NC2=O)[C@H](c2ccc(Cl)cc2)C1 ZINC000006041402 562946052 /nfs/dbraw/zinc/94/60/52/562946052.db2.gz XQXNKCUGTQWTRM-CALCHBBNSA-N -1 1 447.343 4.581 1 0 IJAFMM CCC(=O)O[C@H](CC)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1ccccn1 ZINC000029240832 563077089 /nfs/dbraw/zinc/07/70/89/563077089.db2.gz CFKYFFDMJGRDOR-CQSZACIVSA-N -1 1 447.413 4.599 1 0 IJAFMM COC(=O)[C@]1(c2ccccc2)CCCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149615 563096505 /nfs/dbraw/zinc/09/65/05/563096505.db2.gz AVLKVXRYNFBRCI-GOSISDBHSA-N -1 1 447.375 4.668 1 0 IJAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ncc4s3)c(F)c2)C1 ZINC000066112869 563159084 /nfs/dbraw/zinc/15/90/84/563159084.db2.gz WBLGHYZRPQTGFQ-UHFFFAOYSA-N -1 1 433.508 4.605 1 0 IJAFMM O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000096932415 563198903 /nfs/dbraw/zinc/19/89/03/563198903.db2.gz VDXPOMCEKWAGSX-LJQANCHMSA-N -1 1 429.303 4.679 1 0 IJAFMM CCCCC1=C(c2nn[n-]n2)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473495 562988417 /nfs/dbraw/zinc/98/84/17/562988417.db2.gz YIOPPRAUOBSFPG-HSZRJFAPSA-N -1 1 434.496 4.950 1 0 IJAFMM CC(C)(C)c1ccc(-c2nc3ccc([N-]S(=O)(=O)c4ccccc4)cc3c(=O)o2)cc1 ZINC000026646043 563034468 /nfs/dbraw/zinc/03/44/68/563034468.db2.gz KSFIJIURZUSTFE-UHFFFAOYSA-N -1 1 434.517 4.953 1 0 IJAFMM C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(C(=O)[O-])c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568124 563058484 /nfs/dbraw/zinc/05/84/84/563058484.db2.gz PJVKDRACEUPJIP-NFTHHAFESA-N -1 1 433.460 4.801 1 0 IJAFMM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccccc3Cl)CC2)cc1)C(=O)[O-] ZINC000040408938 563101544 /nfs/dbraw/zinc/10/15/44/563101544.db2.gz VXPOGOZJNPRXID-QHCPKHFHSA-N -1 1 429.944 4.540 1 0 IJAFMM Cn1cc([C@@H](C(=O)Nc2ccc3ccccc3c2)[P@](=O)([O-])O)c2cc(Cl)ccc21 ZINC000040584893 563105470 /nfs/dbraw/zinc/10/54/70/563105470.db2.gz NADOKDDYJDHJLL-FQEVSTJZSA-N -1 1 428.812 4.842 1 0 IJAFMM Cc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[n-]2)cc1 ZINC000045348494 563132095 /nfs/dbraw/zinc/13/20/95/563132095.db2.gz HFLSICOYQJAKGZ-UHFFFAOYSA-N -1 1 434.348 4.707 1 0 IJAFMM CC(C)CCc1c(-c2ccc(OCc3ccccc3)cc2)cnc2c(-c3nnn[n-]3)cnn21 ZINC000034820081 563088049 /nfs/dbraw/zinc/08/80/49/563088049.db2.gz BAUMYZYNVBGKCY-UHFFFAOYSA-N -1 1 439.523 4.744 1 0 IJAFMM CC(C)CCc1c(-c2ccc(OCc3ccccc3)cc2)cnc2c(-c3nn[n-]n3)cnn21 ZINC000034820081 563088050 /nfs/dbraw/zinc/08/80/50/563088050.db2.gz BAUMYZYNVBGKCY-UHFFFAOYSA-N -1 1 439.523 4.744 1 0 IJAFMM CCCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049054833 563137138 /nfs/dbraw/zinc/13/71/38/563137138.db2.gz OOYXWGZCUHJLKA-UHFFFAOYSA-N -1 1 426.557 4.786 1 0 IJAFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)OC(=S)N1c1ccc(C(F)(F)F)cc1 ZINC000084596745 563174101 /nfs/dbraw/zinc/17/41/01/563174101.db2.gz XGPSLGUQAVLQGM-ZSOIEALJSA-N -1 1 444.228 4.863 1 0 IJAFMM c1nn2c(ncc(-c3ccc(OCc4ccccc4)cc3)c2-c2ccccc2)c1-c1nnn[n-]1 ZINC000034819872 563087980 /nfs/dbraw/zinc/08/79/80/563087980.db2.gz XURMEZUDHPYADJ-UHFFFAOYSA-N -1 1 445.486 4.822 1 0 IJAFMM c1nn2c(ncc(-c3ccc(OCc4ccccc4)cc3)c2-c2ccccc2)c1-c1nn[n-]n1 ZINC000034819872 563087981 /nfs/dbraw/zinc/08/79/81/563087981.db2.gz XURMEZUDHPYADJ-UHFFFAOYSA-N -1 1 445.486 4.822 1 0 IJAFMM COC(=O)[C@@]1(c2ccccc2)CCCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149616 563096460 /nfs/dbraw/zinc/09/64/60/563096460.db2.gz AVLKVXRYNFBRCI-SFHVURJKSA-N -1 1 447.375 4.668 1 0 IJAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@](C)(C(=O)OC)c1ccccc1 ZINC000038149623 563096512 /nfs/dbraw/zinc/09/65/12/563096512.db2.gz GXMQHNQBWIJYMO-SFHVURJKSA-N -1 1 449.391 4.914 1 0 IJAFMM O=C([O-])C1CN(Cc2cc(-c3noc(-c4ccc(OCc5ccccc5)cc4)n3)cs2)C1 ZINC000073258522 563171531 /nfs/dbraw/zinc/17/15/31/563171531.db2.gz 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CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCC(=O)[O-])C4)no2)cc1Cl ZINC000043206616 563119652 /nfs/dbraw/zinc/11/96/52/563119652.db2.gz OHZHEQVHDAJUDZ-UHFFFAOYSA-N -1 1 427.888 4.635 1 0 IJAFMM CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C/c1cccc([O-])c1Cl ZINC000045495771 563134417 /nfs/dbraw/zinc/13/44/17/563134417.db2.gz PYYRNYVESSAKJY-ICMWSALOSA-N -1 1 448.987 4.897 1 0 IJAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4ncc(Cc5ccccc5)cc4s3)c(F)c2)C1 ZINC000066066283 563157109 /nfs/dbraw/zinc/15/71/09/563157109.db2.gz PEGAKMVCMGOLBB-UHFFFAOYSA-N -1 1 433.508 4.605 1 0 IJAFMM CSc1[n-]nc(NC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001037455 562920078 /nfs/dbraw/zinc/92/00/78/562920078.db2.gz OOEJKNSQVFIOEF-UHFFFAOYSA-N -1 1 442.349 4.524 1 0 IJAFMM O=C([O-])C1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822116 563065587 /nfs/dbraw/zinc/06/55/87/563065587.db2.gz ZBUQBWRLYSPOJF-UHFFFAOYSA-N -1 1 438.749 4.978 1 0 IJAFMM 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