smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(CCNC(=O)Cn2cc(Br)c(=O)[n-]c2=O)c([N+](=O)[O-])cc1OC ZINC000010364338 1070372701 /nfs/dbraw/zinc/37/27/01/1070372701.db2.gz SWTICXMWHGYGDA-UHFFFAOYSA-N -1 3 457.237 0.583 20 5 JCBDHM O=C1[N-]C(=O)C(=CNNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2ccccc21 ZINC000016719256 1068424718 /nfs/dbraw/zinc/42/47/18/1068424718.db2.gz XGVNSRZQSKNDPY-VBKFSLOCSA-N -1 3 473.467 0.843 20 5 JCBDHM O=C1[N-]C(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc21 ZINC000016721515 1068424698 /nfs/dbraw/zinc/42/46/98/1068424698.db2.gz FPVWZXJVFIMBNQ-VBKFSLOCSA-N -1 3 473.467 0.843 20 5 JCBDHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019611124 1069555633 /nfs/dbraw/zinc/55/56/33/1069555633.db2.gz DKNIYXHADPTKMZ-UHFFFAOYSA-N -1 3 481.487 0.370 20 5 JCBDHM COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc(C)[n-]c3=O)CC2)cc1[N+](=O)[O-] ZINC000031207510 1067821858 /nfs/dbraw/zinc/82/18/58/1067821858.db2.gz SUKJQSMVRNRWTD-UHFFFAOYSA-N -1 3 465.488 0.379 20 5 JCBDHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000032736936 1067710207 /nfs/dbraw/zinc/71/02/07/1067710207.db2.gz ONMFIAQUWDIREE-UHFFFAOYSA-N -1 3 472.277 0.253 20 5 JCBDHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000032737880 1068079900 /nfs/dbraw/zinc/07/99/00/1068079900.db2.gz NFHHNCLRGPLMHU-NSHDSACASA-N -1 3 471.517 0.913 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000436655278 1068917229 /nfs/dbraw/zinc/91/72/29/1068917229.db2.gz ZYYZWYHHQZQRRB-KRWDZBQOSA-N -1 3 462.484 1.000 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000436655281 1068917254 /nfs/dbraw/zinc/91/72/54/1068917254.db2.gz ZYYZWYHHQZQRRB-QGZVFWFLSA-N -1 3 462.484 1.000 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000436715942 1068926544 /nfs/dbraw/zinc/92/65/44/1068926544.db2.gz MYYMCYBGIMBOHT-UHFFFAOYSA-N -1 3 477.499 0.746 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436716015 1068926468 /nfs/dbraw/zinc/92/64/68/1068926468.db2.gz NTJXFEFZXPJYDY-UHFFFAOYSA-N -1 3 477.499 0.746 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000436727784 1068927453 /nfs/dbraw/zinc/92/74/53/1068927453.db2.gz CIJACNHMBPTEGF-KRWDZBQOSA-N -1 3 462.484 1.000 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000436727785 1068927474 /nfs/dbraw/zinc/92/74/74/1068927474.db2.gz CIJACNHMBPTEGF-QGZVFWFLSA-N -1 3 462.484 1.000 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000436728782 1068927491 /nfs/dbraw/zinc/92/74/91/1068927491.db2.gz NKJTTXSQDHBLFT-UHFFFAOYSA-N -1 3 477.499 0.746 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436729260 1068928120 /nfs/dbraw/zinc/92/81/20/1068928120.db2.gz REFRFIOTHNGAMQ-UHFFFAOYSA-N -1 3 477.499 0.746 20 5 JCBDHM O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000436730134 1068927824 /nfs/dbraw/zinc/92/78/24/1068927824.db2.gz FHTVNKGCJBBDLC-UHFFFAOYSA-N -1 3 462.484 0.953 20 5 JCBDHM O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000436731316 1068928197 /nfs/dbraw/zinc/92/81/97/1068928197.db2.gz KANSDKCZAUWXJU-UHFFFAOYSA-N -1 3 462.484 0.953 20 5 JCBDHM C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2[O-])CC1 ZINC000436748973 1068927737 /nfs/dbraw/zinc/92/77/37/1068927737.db2.gz WYFNLWSFHPRGEV-UHFFFAOYSA-N -1 3 491.526 0.947 20 5 JCBDHM C[C@@]1(c2ccc(C[N-]S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2)NC(=O)NC1=O ZINC000476957817 1070069184 /nfs/dbraw/zinc/06/91/84/1070069184.db2.gz KXOUVVSYZTVQMR-IBGZPJMESA-N -1 3 462.440 0.899 20 5 JCBDHM C[C@]1(c2ccc(C[N-]S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2)NC(=O)NC1=O ZINC000476957818 1070068728 /nfs/dbraw/zinc/06/87/28/1070068728.db2.gz KXOUVVSYZTVQMR-LJQANCHMSA-N -1 3 462.440 0.899 20 5 JCBDHM COc1cc(CNCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])cc1[O-] ZINC000509594874 1069230158 /nfs/dbraw/zinc/23/01/58/1069230158.db2.gz VYVTVXDCHHQNCV-UHFFFAOYSA-N -1 3 451.505 0.946 20 5 JCBDHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000511766289 1068018391 /nfs/dbraw/zinc/01/83/91/1068018391.db2.gz AOQHOGDJTYXEJW-UHFFFAOYSA-N -1 3 482.949 0.683 20 5 JCBDHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000511915207 1068043146 /nfs/dbraw/zinc/04/31/46/1068043146.db2.gz SWUKSKWGNZJQNO-UHFFFAOYSA-N -1 3 482.949 0.683 20 5 JCBDHM CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)[N-]C4=O)CC2)c([N+](=O)[O-])c1 ZINC000521233302 1069560987 /nfs/dbraw/zinc/56/09/87/1069560987.db2.gz HHBOBYRUYAVECR-UHFFFAOYSA-N -1 3 458.452 0.844 20 5 JCBDHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)N3CCNCC3)cc2)cc1[N+](=O)[O-] ZINC000549526337 1068027540 /nfs/dbraw/zinc/02/75/40/1068027540.db2.gz DIKITNCFGXAVDW-UHFFFAOYSA-N -1 3 461.500 0.866 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)cc1 ZINC000567292472 1070493448 /nfs/dbraw/zinc/49/34/48/1070493448.db2.gz QYSIYMPDCZGOMR-DOTOQJQBSA-N -1 3 489.510 0.788 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)cc1 ZINC000567292473 1070493430 /nfs/dbraw/zinc/49/34/30/1070493430.db2.gz QYSIYMPDCZGOMR-NVXWUHKLSA-N -1 3 489.510 0.788 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)cc1 ZINC000567292474 1070493358 /nfs/dbraw/zinc/49/33/58/1070493358.db2.gz QYSIYMPDCZGOMR-RDJZCZTQSA-N -1 3 489.510 0.788 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)cc1 ZINC000567292475 1070494325 /nfs/dbraw/zinc/49/43/25/1070494325.db2.gz QYSIYMPDCZGOMR-WBVHZDCISA-N -1 3 489.510 0.788 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)c1 ZINC000577747046 1070512480 /nfs/dbraw/zinc/51/24/80/1070512480.db2.gz PMDISFXKJJYCRC-DOTOQJQBSA-N -1 3 489.510 0.788 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)c1 ZINC000577747047 1070512750 /nfs/dbraw/zinc/51/27/50/1070512750.db2.gz PMDISFXKJJYCRC-NVXWUHKLSA-N -1 3 489.510 0.788 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)c1 ZINC000577747048 1070512692 /nfs/dbraw/zinc/51/26/92/1070512692.db2.gz PMDISFXKJJYCRC-RDJZCZTQSA-N -1 3 489.510 0.788 20 5 JCBDHM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)c1 ZINC000577747049 1070512665 /nfs/dbraw/zinc/51/26/65/1070512665.db2.gz PMDISFXKJJYCRC-WBVHZDCISA-N -1 3 489.510 0.788 20 5 JCBDHM N[C@H]1C[C@@H]2CN(C(=O)c3ccccc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000583704447 1067851309 /nfs/dbraw/zinc/85/13/09/1067851309.db2.gz GVGCJFGDPBSUDG-PBHICJAKSA-N -1 3 459.484 0.780 20 5 JCBDHM N[C@@H]1C[C@@H]2CN(C(=O)c3ccccc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000583704448 1067850869 /nfs/dbraw/zinc/85/08/69/1067850869.db2.gz GVGCJFGDPBSUDG-RHSMWYFYSA-N -1 3 459.484 0.780 20 5 JCBDHM N[C@@H]1C[C@H]2CN(C(=O)c3ccccc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000583704449 1067851428 /nfs/dbraw/zinc/85/14/28/1067851428.db2.gz GVGCJFGDPBSUDG-WMLDXEAASA-N -1 3 459.484 0.780 20 5 JCBDHM N[C@H]1C[C@H]2CN(C(=O)c3ccccc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000583704450 1067851130 /nfs/dbraw/zinc/85/11/30/1067851130.db2.gz GVGCJFGDPBSUDG-YOEHRIQHSA-N -1 3 459.484 0.780 20 5 JCBDHM N[C@H]1C[C@@H]2CN(C(=O)c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CCN2C1=O ZINC000584064599 1067855343 /nfs/dbraw/zinc/85/53/43/1067855343.db2.gz ICLCVLDZWPCKGU-AEFFLSMTSA-N -1 3 459.484 0.780 20 5 JCBDHM N[C@@H]1C[C@H]2CN(C(=O)c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CCN2C1=O ZINC000584064600 1067855380 /nfs/dbraw/zinc/85/53/80/1067855380.db2.gz ICLCVLDZWPCKGU-FUHWJXTLSA-N -1 3 459.484 0.780 20 5 JCBDHM N[C@@H]1C[C@@H]2CN(C(=O)c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CCN2C1=O ZINC000584064601 1067855169 /nfs/dbraw/zinc/85/51/69/1067855169.db2.gz ICLCVLDZWPCKGU-SJLPKXTDSA-N -1 3 459.484 0.780 20 5 JCBDHM N[C@H]1C[C@H]2CN(C(=O)c3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CCN2C1=O ZINC000584064602 1067855081 /nfs/dbraw/zinc/85/50/81/1067855081.db2.gz ICLCVLDZWPCKGU-WMZOPIPTSA-N -1 3 459.484 0.780 20 5 JCBDHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCS(=O)(=O)N2CCN(c3ccccn3)CC2)c(F)c1 ZINC000604031733 1067724341 /nfs/dbraw/zinc/72/43/41/1067724341.db2.gz DHKUITIYODKYRA-UHFFFAOYSA-N -1 3 473.508 0.559 20 5 JCBDHM COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc([O-])cc3)CC2)cc1[N+](=O)[O-] ZINC000608984919 1067776660 /nfs/dbraw/zinc/77/66/60/1067776660.db2.gz BQPCLRXWLFAPHU-UHFFFAOYSA-N -1 3 478.483 0.572 20 5 JCBDHM CS(=O)(=O)c1ccc(N2CCN(C(=O)CNC(=O)c3ccc([O-])cc3)CC2)c([N+](=O)[O-])c1 ZINC000608985206 1067778421 /nfs/dbraw/zinc/77/84/21/1067778421.db2.gz IRDHPBLVRVDPTE-UHFFFAOYSA-N -1 3 462.484 0.783 20 5 JCBDHM CNS(=O)(=O)Cc1ccc(C[N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000609121043 1067793779 /nfs/dbraw/zinc/79/37/79/1067793779.db2.gz BSVQSNIWEVMORF-UHFFFAOYSA-N -1 3 457.486 0.894 20 5 JCBDHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)[N-]C4=O)CC2)cc1[N+](=O)[O-] ZINC000609159067 1067814746 /nfs/dbraw/zinc/81/47/46/1067814746.db2.gz NHHIRLOFOKUCBN-UHFFFAOYSA-N -1 3 474.451 0.634 20 5 JCBDHM O=C1[N-]C(=O)C(=CNNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2ccccc21 ZINC000783680571 1071215825 /nfs/dbraw/zinc/21/58/25/1071215825.db2.gz XGVNSRZQSKNDPY-FOWTUZBSSA-N -1 3 473.467 0.843 20 5 JCBDHM O=C1[N-]C(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc21 ZINC000783681780 1071215958 /nfs/dbraw/zinc/21/59/58/1071215958.db2.gz FPVWZXJVFIMBNQ-FOWTUZBSSA-N -1 3 473.467 0.843 20 5 JCBDHM CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000912529655 1070345397 /nfs/dbraw/zinc/34/53/97/1070345397.db2.gz FBDVTFWDLMSLGC-UHFFFAOYSA-N -1 3 475.505 0.597 20 5 JCBDHM COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000912529742 1070346216 /nfs/dbraw/zinc/34/62/16/1070346216.db2.gz HJWWKYWDCDVKEZ-UHFFFAOYSA-N -1 3 461.478 0.207 20 5 JCBDHM CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000912535664 1070346830 /nfs/dbraw/zinc/34/68/30/1070346830.db2.gz WXTQOQQFKLGGGH-UHFFFAOYSA-N -1 3 461.478 0.060 20 5 JCBDHM Cc1nc(C)c(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(=O)[n-]1 ZINC000915466677 1068004786 /nfs/dbraw/zinc/00/47/86/1068004786.db2.gz IUYKKGOFKVDJJN-UHFFFAOYSA-N -1 3 493.498 0.326 20 5 JCBDHM Cc1nc(C)c(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(=O)[n-]1 ZINC000915466680 1068004367 /nfs/dbraw/zinc/00/43/67/1068004367.db2.gz IWCCCMRGHJFLJB-UHFFFAOYSA-N -1 3 493.498 0.326 20 5 JCBDHM Cc1nc(C)c(CC(=O)Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(=O)[n-]1 ZINC000916960254 1068177149 /nfs/dbraw/zinc/17/71/49/1068177149.db2.gz FAVMNNZNVWPARQ-UHFFFAOYSA-N -1 3 452.445 0.876 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000920028326 1068811814 /nfs/dbraw/zinc/81/18/14/1068811814.db2.gz VHARAIDIHHXFDC-UHFFFAOYSA-N -1 3 486.503 0.883 20 5 JCBDHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000920317656 1068850320 /nfs/dbraw/zinc/85/03/20/1068850320.db2.gz SWWOEBXPIQQERK-UHFFFAOYSA-N -1 3 461.449 0.777 20 5 JCBDHM O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000921154813 1068951250 /nfs/dbraw/zinc/95/12/50/1068951250.db2.gz GWCAEXBNZSXGEB-UHFFFAOYSA-N -1 3 486.503 0.883 20 5 JCBDHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000921196041 1068954493 /nfs/dbraw/zinc/95/44/93/1068954493.db2.gz DUFNEHYAEPORKB-UHFFFAOYSA-N -1 3 461.449 0.777 20 5 JCBDHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC001115923534 1071249188 /nfs/dbraw/zinc/24/91/88/1071249188.db2.gz FWACZXJWVIACQN-UHFFFAOYSA-N -1 3 452.265 0.964 20 5 JCBDHM NCc1nc(=O)[n-]n1-c1cc2c(=O)oc(=O)c3c(Br)cc4c(=O)oc(=O)c1c4c23 ZINC001168761581 1069577778 /nfs/dbraw/zinc/57/77/78/1069577778.db2.gz TXLTWFCAWCZJHV-UHFFFAOYSA-N -1 3 459.168 0.156 20 5 JCBDHM COCCN(C)CCN1C[C@H]([N-]S(=O)(=O)c2cc(Cl)c(F)cc2[N+](=O)[O-])CC1=O ZINC001670968883 1069452548 /nfs/dbraw/zinc/45/25/48/1069452548.db2.gz FNXUFFYOQUZAEV-LLVKDONJSA-N -1 3 452.892 0.845 20 5 JCBDHM COCCN(C)CCN1C[C@@H]([N-]S(=O)(=O)c2cc(Cl)c(F)cc2[N+](=O)[O-])CC1=O ZINC001670968885 1069452796 /nfs/dbraw/zinc/45/27/96/1069452796.db2.gz FNXUFFYOQUZAEV-NSHDSACASA-N -1 3 452.892 0.845 20 5 JCBDHM O=C1COC[C@]2(C[N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Br)COCCN12 ZINC001670982944 1069454056 /nfs/dbraw/zinc/45/40/56/1069454056.db2.gz CIBXVFFWXGRTMR-AWEZNQCLSA-N -1 3 450.267 0.263 20 5 JCBDHM O=C1COC[C@@]2(C[N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Br)COCCN12 ZINC001670982945 1069454084 /nfs/dbraw/zinc/45/40/84/1069454084.db2.gz CIBXVFFWXGRTMR-CQSZACIVSA-N -1 3 450.267 0.263 20 5 JCBDHM