smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1c([O-])nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[n-]c1=O ZINC000003659174 194354468 /nfs/dbraw/zinc/35/44/68/194354468.db2.gz YFSXTYIPKFBNCW-UHFFFAOYSA-N -2 3 470.351 1.913 50 0 JDAAHL CC(C)N(C(C)C)S(=O)(=O)c1ccc(=N[N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)[nH]c1 ZINC000012513858 519583016 /nfs/dbraw/zinc/58/30/16/519583016.db2.gz HBTDLUYQYWQOCR-UHFFFAOYSA-N -2 3 462.575 1.954 50 0 JDAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259881 519877037 /nfs/dbraw/zinc/87/70/37/519877037.db2.gz OYLGYFVDAYEWNG-UHFFFAOYSA-N -2 3 460.556 1.834 50 0 JDAAHL Cc1c(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000009410533 555176896 /nfs/dbraw/zinc/17/68/96/555176896.db2.gz CMWDOWPBQKTNEP-NRFANRHFSA-N -2 3 480.473 1.566 50 0 JDAAHL CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc([C@@]3(C)NC(=O)[N-]C3=O)c2)cc1 ZINC000032935279 556550555 /nfs/dbraw/zinc/55/05/55/556550555.db2.gz LQPVBBJNZPHICV-HXUWFJFHSA-N -2 3 480.568 1.573 50 0 JDAAHL O=c1[n-]c(=S)[nH]c([O-])c1C(c1cccc(Br)c1)c1c([O-])[nH]c(=S)[n-]c1=O ZINC000136982805 569864881 /nfs/dbraw/zinc/86/48/81/569864881.db2.gz BDYZGJCNOUWBAJ-SSDOTTSWSA-N -4 3 455.315 1.180 50 0 JDAAHL O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc([O-])cc2)C3=O)cc1 ZINC000002199633 194158001 /nfs/dbraw/zinc/15/80/01/194158001.db2.gz PZHRLBFUDSFALY-UHFFFAOYSA-N -2 3 466.427 1.864 50 0 JDAAHL COc1ccc([N-]S(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/C(=O)[O-])c2)cc1 ZINC000003888246 194366722 /nfs/dbraw/zinc/36/67/22/194366722.db2.gz XAIRLTVAUONBJX-CMDGGOBGSA-N -2 3 461.496 1.912 50 0 JDAAHL CC(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253145 519707132 /nfs/dbraw/zinc/70/71/32/519707132.db2.gz NZGRADUSNHENIY-UHFFFAOYSA-N -2 3 460.556 1.832 50 0 JDAAHL CC(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253143 519707319 /nfs/dbraw/zinc/70/73/19/519707319.db2.gz JAFSVFLTPYCEDP-UHFFFAOYSA-N -2 3 478.546 1.971 50 0 JDAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253169 519876925 /nfs/dbraw/zinc/87/69/25/519876925.db2.gz NANHRTDNEBAJBW-UHFFFAOYSA-N -2 3 460.556 1.834 50 0 JDAAHL Cc1ncc2c(c1[O-])[C@H](c1c([O-])[nH]c(=O)n(-c3ccc(I)cc3)c1=O)OC2 ZINC000008964863 554839005 /nfs/dbraw/zinc/83/90/05/554839005.db2.gz KZVMIPMSYOUMCF-OAHLLOKOSA-N -2 3 479.230 1.865 50 0 biogenic JDAAHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(NC(C)=O)C(F)(F)F ZINC000013139092 555336240 /nfs/dbraw/zinc/33/62/40/555336240.db2.gz FTDLVWIMFRSWIY-INIZCTEOSA-N -2 3 461.422 1.647 50 0 JDAAHL COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O ZINC000013365898 555388816 /nfs/dbraw/zinc/38/88/16/555388816.db2.gz PIGPFMUZSUZTQS-UHFFFAOYSA-N -2 3 459.480 1.476 50 0 JDAAHL COCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-] ZINC000013365898 555388819 /nfs/dbraw/zinc/38/88/19/555388819.db2.gz PIGPFMUZSUZTQS-UHFFFAOYSA-N -2 3 459.480 1.476 50 0 JDAAHL Cc1ccc([C@H](Nc2nc([O-])c(CC(=O)Nc3ccccc3F)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1 ZINC000020559469 555810677 /nfs/dbraw/zinc/81/06/77/555810677.db2.gz KXDRPCNBMOBTPG-QAPCUYQASA-N -2 3 497.508 1.922 50 0 JDAAHL Cc1nc([O-])c([C@@H](c2cccc(I)c2)C2C(=O)N=C(C)NC2=O)c(=O)[n-]1 ZINC000015658929 555922464 /nfs/dbraw/zinc/92/24/64/555922464.db2.gz KVHWOGRJJDDFEV-UHFFFAOYSA-N -2 3 466.235 1.666 50 0 JDAAHL COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc([C@]3(C)NC(=O)[N-]C3=O)cc2)c1 ZINC000032818939 556503431 /nfs/dbraw/zinc/50/34/31/556503431.db2.gz QKIAUUUBSGESPB-FQEVSTJZSA-N -2 3 461.452 1.115 50 0 JDAAHL CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1C(=O)[O-] ZINC000035397470 569688100 /nfs/dbraw/zinc/68/81/00/569688100.db2.gz CFDZCTONFQTHSB-UHFFFAOYSA-N -2 3 452.533 1.986 50 0 JDAAHL O=c1cc(CO)oc(C(c2cc3c(c(Cl)c2)OCO3)c2oc(CO)cc(=O)c2[O-])c1[O-] ZINC000096113856 569732882 /nfs/dbraw/zinc/73/28/82/569732882.db2.gz PAZAKRHAZNYQHO-UHFFFAOYSA-N -2 3 450.783 1.551 50 0 biogenic JDAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2ncccn2)CC1 ZINC000036359073 569772237 /nfs/dbraw/zinc/77/22/37/569772237.db2.gz KBFRBHBOGLDBFA-HXUWFJFHSA-N -2 3 452.471 1.709 50 0 JDAAHL O=C1[N-]C(=S)NC1=Cc1cc(I)cc(I)c1[O-] ZINC000102436295 569813076 /nfs/dbraw/zinc/81/30/76/569813076.db2.gz OZRRUYWVCBIMAN-UQCOIBPSSA-N -2 3 472.045 1.947 50 0 JDAAHL Cc1ccc([C@@H](C[N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)N2CCOCC2)o1 ZINC000048313518 569845807 /nfs/dbraw/zinc/84/58/07/569845807.db2.gz XKJQQMNJDRJSOU-MRXNPFEDSA-N -2 3 461.537 1.450 50 0 JDAAHL CC(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259862 519707332 /nfs/dbraw/zinc/70/73/32/519707332.db2.gz QSAYQFYCIBTNPT-UHFFFAOYSA-N -2 3 478.546 1.971 50 0 JDAAHL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253176 519876672 /nfs/dbraw/zinc/87/66/72/519876672.db2.gz 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50 0 JDAAHL COCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033006888 569615003 /nfs/dbraw/zinc/61/50/03/569615003.db2.gz YYMABYVEFPJDRJ-UHFFFAOYSA-N -2 3 494.545 1.209 50 0 JDAAHL O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N([N-]C(=O)c2ccncc2)C3=O)cc1 ZINC000002368020 194160210 /nfs/dbraw/zinc/16/02/10/194160210.db2.gz VJKDCLXDWHRRTG-UHFFFAOYSA-N -2 3 451.416 1.554 50 0 JDAAHL CC(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253153 519707192 /nfs/dbraw/zinc/70/71/92/519707192.db2.gz QZQVUWYIBLKEKG-UHFFFAOYSA-N -2 3 478.546 1.971 50 0 JDAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259993 521210583 /nfs/dbraw/zinc/21/05/83/521210583.db2.gz HQEAKEVSEBQTMW-UHFFFAOYSA-N -2 3 490.582 1.795 50 0 JDAAHL COc1ccc(-c2nc3[nH]c(=O)[nH]c([O-])c-3c2-c2c(=O)[n-]c(=O)[nH]c2-n2cccc2)cc1OC ZINC000046009255 523072427 /nfs/dbraw/zinc/07/24/27/523072427.db2.gz QGIQFSNFCWWDFT-UHFFFAOYSA-N -2 3 462.422 1.063 50 0 JDAAHL COCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259952 523893867 /nfs/dbraw/zinc/89/38/67/523893867.db2.gz CDCPIGNGHFBZIN-UHFFFAOYSA-N -2 3 490.582 1.379 50 0 JDAAHL CN(C)C(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259868 523988114 /nfs/dbraw/zinc/98/81/14/523988114.db2.gz UFWMHZAMPWEWLK-UHFFFAOYSA-N -2 3 464.519 1.535 50 0 JDAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259872 525083618 /nfs/dbraw/zinc/08/36/18/525083618.db2.gz CWPAMZZWJQBPDH-UHFFFAOYSA-N -2 3 490.582 1.841 50 0 JDAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259954 525606199 /nfs/dbraw/zinc/60/61/99/525606199.db2.gz FVINXSSGVSVTGB-UHFFFAOYSA-N -2 3 460.556 1.704 50 0 JDAAHL CCOC([O-])=NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000002633661 554254652 /nfs/dbraw/zinc/25/46/52/554254652.db2.gz PDOLZCDEGGZASW-UHFFFAOYSA-N -2 3 464.452 1.688 50 0 JDAAHL CCOC(=O)[N-]C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000002633661 554254655 /nfs/dbraw/zinc/25/46/55/554254655.db2.gz PDOLZCDEGGZASW-UHFFFAOYSA-N -2 3 464.452 1.688 50 0 JDAAHL Cc1ncc2c(c1[O-])[C@@H](c1c([O-])[nH]c(=O)n(-c3ccc(I)cc3)c1=O)OC2 ZINC000008964862 554839016 /nfs/dbraw/zinc/83/90/16/554839016.db2.gz KZVMIPMSYOUMCF-HNNXBMFYSA-N -2 3 479.230 1.865 50 0 biogenic JDAAHL Cc1c(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000013608230 555532239 /nfs/dbraw/zinc/53/22/39/555532239.db2.gz CMWDOWPBQKTNEP-OAQYLSRUSA-N -2 3 480.473 1.566 50 0 JDAAHL O=C(Cc1sc(N[C@@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1[O-])Nc1ccc(F)cc1 ZINC000020559584 555810570 /nfs/dbraw/zinc/81/05/70/555810570.db2.gz QZAYMKCRIBXTCX-YOEHRIQHSA-N -2 3 499.480 1.319 50 0 JDAAHL O=C(Cc1sc(N[C@@H](c2ccc(O)cc2)c2c(=O)[n-]c(=O)[nH]c2[O-])nc1[O-])Nc1ccc(F)cc1 ZINC000020559584 555810574 /nfs/dbraw/zinc/81/05/74/555810574.db2.gz QZAYMKCRIBXTCX-YOEHRIQHSA-N -3 3 499.480 1.319 50 0 JDAAHL CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc([C@]3(C)NC(=O)[N-]C3=O)c2)cc1 ZINC000032935280 556550459 /nfs/dbraw/zinc/55/04/59/556550459.db2.gz LQPVBBJNZPHICV-FQEVSTJZSA-N -2 3 480.568 1.573 50 0 JDAAHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(NC(C)=O)C(F)(F)F ZINC000006110633 521173694 /nfs/dbraw/zinc/17/36/94/521173694.db2.gz MJQPWOVXYQYSNY-QGZVFWFLSA-N -2 3 491.448 1.656 50 0 JDAAHL COCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253193 523326958 /nfs/dbraw/zinc/32/69/58/523326958.db2.gz FNNILCBQJKKOSE-UHFFFAOYSA-N -2 3 490.582 1.460 50 0 JDAAHL COCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259883 523327215 /nfs/dbraw/zinc/32/72/15/523327215.db2.gz XJUYBDQRSMRLKO-UHFFFAOYSA-N -2 3 490.582 1.460 50 0 JDAAHL COCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033253201 523894466 /nfs/dbraw/zinc/89/44/66/523894466.db2.gz KIZDUBJWBQYLSZ-UHFFFAOYSA-N -2 3 490.582 1.379 50 0 JDAAHL 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