smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253529647 291531219 /nfs/dbraw/zinc/53/12/19/291531219.db2.gz JWDDEDFQFOCWRN-GPJCFSEBSA-N -2 0 486.693 6.154 50 30 biogenic,in-vitro JKEARL O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c([O-])c([N+](=O)[O-])c1[O-] ZINC000003113190 194227220 /nfs/dbraw/zinc/22/72/20/194227220.db2.gz KQCGJSGAOXAYJL-LIMNOBDPSA-N -2 0 489.227 5.780 50 30 JKEARL [O-]c1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1-c1nc2ccccc2s1 ZINC000003657357 194353752 /nfs/dbraw/zinc/35/37/52/194353752.db2.gz JSYCORFDOBMHJG-AUEPDCJTSA-N -2 0 459.752 6.541 50 30 JKEARL Cc1ccc2sc(-c3ccc(/N=C/c4cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c4[O-])cc3)nc2c1 ZINC000003113046 524099532 /nfs/dbraw/zinc/09/95/32/524099532.db2.gz WLBWUKVURIQKKI-LSHDLFTRSA-N -2 0 450.432 5.250 50 30 JKEARL Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c([O-])c1Br ZINC000003083411 525743015 /nfs/dbraw/zinc/74/30/15/525743015.db2.gz XLVXFWRSTJUAAK-KIBLKLHPSA-N -2 0 487.806 7.158 50 30 JKEARL O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1[O-] ZINC000001879896 554000109 /nfs/dbraw/zinc/00/01/09/554000109.db2.gz ZPFNGKRINIEICF-LQKURTRISA-N -2 0 481.533 6.624 50 30 JKEARL O=C([O-])CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1c1cccc(C(=O)[O-])c1 ZINC000002182030 554080660 /nfs/dbraw/zinc/08/06/60/554080660.db2.gz INKNBORUNIPXHX-NJNXFGOHSA-N -2 0 471.966 5.465 50 30 JKEARL Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000016977712 556194815 /nfs/dbraw/zinc/19/48/15/556194815.db2.gz XMZOCJBWSVTTFN-UFWORHAWSA-N -2 0 468.174 5.029 50 30 JKEARL CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000072189888 569699851 /nfs/dbraw/zinc/69/98/51/569699851.db2.gz UXVXRFHEYCGKDA-OSEZRDCGSA-N -2 0 496.928 5.620 50 30 JKEARL CCCCCCCCCCCC(=O)Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000098001622 569749316 /nfs/dbraw/zinc/74/93/16/569749316.db2.gz IAZMKIHAFFODCQ-UHFFFAOYSA-N -2 0 455.551 6.735 50 30 JKEARL CCCCCCCCCCCC(=O)Nc1ccc(C(=O)c2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000098043431 569749833 /nfs/dbraw/zinc/74/98/33/569749833.db2.gz DEEXVQWEYFSFCD-UHFFFAOYSA-N -2 0 467.562 6.173 50 30 JKEARL [O-]c1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1-c1nc2ccccc2s1 ZINC000041091624 569837581 /nfs/dbraw/zinc/83/75/81/569837581.db2.gz YKDQPWCVPKMABG-AUEPDCJTSA-N -2 0 459.752 6.541 50 30 JKEARL O=C([O-])CSC1=NC(=Nc2ccc(Cl)cc2)C2(CCCCC2)N1c1cccc(C(=O)[O-])c1 ZINC000252611768 570086117 /nfs/dbraw/zinc/08/61/17/570086117.db2.gz INKNBORUNIPXHX-UHFFFAOYSA-N -2 0 471.966 5.465 50 30 JKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000035456080 290669075 /nfs/dbraw/zinc/66/90/75/290669075.db2.gz JWDDEDFQFOCWRN-KFNWZKPUSA-N -2 0 486.693 6.154 50 30 biogenic,in-vitro JKEARL [O-]c1cc(/N=C/c2cc(Cl)cc(Br)c2[O-])ccc1-c1nc2ccccc2s1 ZINC000003050602 194218951 /nfs/dbraw/zinc/21/89/51/194218951.db2.gz BZEQDMQMFDXIIU-AUEPDCJTSA-N -2 0 459.752 6.541 50 30 JKEARL Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3[O-])nc21 ZINC000003114113 194227484 /nfs/dbraw/zinc/22/74/84/194227484.db2.gz JOESUTHHOWERAR-AUEPDCJTSA-N -2 0 468.263 5.636 50 30 JKEARL CCc1ccc2oc(-c3cc(/N=C\c4cc(Cl)cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000015134324 524060628 /nfs/dbraw/zinc/06/06/28/524060628.db2.gz FWAUCEGRTCUNIK-GATIEOLUSA-N -2 0 471.738 6.635 50 30 JKEARL CCc1ccc2oc(-c3cc(/N=C\c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1 ZINC000015134322 524060889 /nfs/dbraw/zinc/06/08/89/524060889.db2.gz HWOHVONTDBGGKW-MYKKPKGFSA-N -2 0 482.290 5.890 50 30 JKEARL Cc1cc(/C(c2c(Cl)cccc2Cl)=C2/C=C(C)C(=O)C(C(=O)[O-])=C2)cc(C(=O)[O-])c1O ZINC000016269579 526080865 /nfs/dbraw/zinc/08/08/65/526080865.db2.gz IRQJHUBPRAPSRP-QGOAFFKASA-N -2 0 459.281 5.048 50 30 JKEARL [O-]c1c(Br)cc(Cl)cc1/C=N/CC/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000009262189 526323871 /nfs/dbraw/zinc/32/38/71/526323871.db2.gz GCSMMTAXHCIRMN-KVJLFNRQSA-N -2 0 494.998 5.468 50 30 JKEARL O=[N+]([O-])c1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc([N+](=O)[O-])c4[O-])cc3)cc2)c1[O-] ZINC000009948912 527385206 /nfs/dbraw/zinc/38/52/06/527385206.db2.gz ZXFMVTCIUUPPAN-DPCVLPDWSA-N -2 0 498.451 6.208 50 30 JKEARL O=C([O-])c1cc(/C(c2ccccc2)=C2/C=C(C(=O)[O-])C(=O)c3ccccc32)c2ccccc2c1O ZINC000001573477 553978799 /nfs/dbraw/zinc/97/87/99/553978799.db2.gz AFVABAWOCZCCMK-LVWGJNHUSA-N -2 0 462.457 5.410 50 30 in-vitro JKEARL Cc1cc2nc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3[O-])oc2c(C)c1 ZINC000002071729 554022408 /nfs/dbraw/zinc/02/24/08/554022408.db2.gz ZQQAAZGYJZQCMW-YSURURNPSA-N -2 0 482.290 5.944 50 30 JKEARL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008846445 554744956 /nfs/dbraw/zinc/74/49/56/554744956.db2.gz SPHARBYMFNPXRW-QFIPXVFZSA-N -2 0 498.318 5.240 50 30 JKEARL Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1cc(Br)cc(Br)c1[O-] ZINC000017016782 556204680 /nfs/dbraw/zinc/20/46/80/556204680.db2.gz XOGDJTDVTSONOV-UFWORHAWSA-N -2 0 468.174 5.029 50 30 JKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/CCCCCC/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000100461120 569761740 /nfs/dbraw/zinc/76/17/40/569761740.db2.gz ZWHZEOCBJHTNNO-KOZSXFMUSA-N -2 0 462.204 6.810 50 30 JKEARL C=CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100617272 569765653 /nfs/dbraw/zinc/76/56/53/569765653.db2.gz GEJBLRAQQSRDNU-UHFFFAOYSA-N -2 0 492.579 5.831 50 30 JKEARL C=CCOc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100617266 569765670 /nfs/dbraw/zinc/76/56/70/569765670.db2.gz AENGEODXJRMSNH-UHFFFAOYSA-N -2 0 492.579 5.831 50 30 JKEARL CCCCCCCCC(CCCCCCCC)c1cc(=O)n(-c2cccc(S(=O)(=O)[O-])c2)[n-]1 ZINC000102056407 569809172 /nfs/dbraw/zinc/80/91/72/569809172.db2.gz XJVAPAGLXYPJIO-UHFFFAOYSA-N -2 0 478.699 7.143 50 30 JKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000031158628 290669110 /nfs/dbraw/zinc/66/91/10/290669110.db2.gz JWDDEDFQFOCWRN-LTQNRFLVSA-N -2 0 486.693 6.154 50 30 biogenic,in-vitro JKEARL Cc1ccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1 ZINC000003114261 194227454 /nfs/dbraw/zinc/22/74/54/194227454.db2.gz VPVHNBYAHSQCNC-KIBLKLHPSA-N -2 0 451.866 6.143 50 30 JKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/CC1CCC(C/N=C/c2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000016955253 556186885 /nfs/dbraw/zinc/18/68/85/556186885.db2.gz LUEKGUVMWBEBTM-NXMZODBASA-N -2 0 488.242 7.056 50 30 JKEARL O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)c1[O-] ZINC000252427246 570080271 /nfs/dbraw/zinc/08/02/71/570080271.db2.gz YMCNBPHHUGOEJP-UHFFFAOYSA-N -2 0 465.465 6.156 50 30 JKEARL O=[N+]([O-])c1cccc(C=Nc2ccc(Cc3ccc(N=Cc4cccc([N+](=O)[O-])c4[O-])cc3)cc2)c1[O-] ZINC000252616447 570086659 /nfs/dbraw/zinc/08/66/59/570086659.db2.gz KAOLQMKFXBANOG-UHFFFAOYSA-N -2 0 496.479 6.006 50 30 JKEARL Cc1c(Cl)c(C)c(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c([O-])c1Br ZINC000003114325 194227521 /nfs/dbraw/zinc/22/75/21/194227521.db2.gz MECGZVDTGXMGDX-KIBLKLHPSA-N -2 0 487.806 7.158 50 30 JKEARL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccccc2Cl)c1 ZINC000102649568 130230990 /nfs/dbraw/zinc/23/09/90/130230990.db2.gz MTLPQTQFIAOHDL-XRNAITRYSA-N -2 0 459.885 5.221 50 30 JKEARL Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3[O-])oc2c1 ZINC000003025402 526239970 /nfs/dbraw/zinc/23/99/70/526239970.db2.gz CCXXKNWALSLVNK-YSURURNPSA-N -2 0 457.711 6.381 50 30 JKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000003162054 526323806 /nfs/dbraw/zinc/32/38/06/526323806.db2.gz BMTSCNZGECYDAW-ZZULHHKVSA-N -2 0 454.140 7.213 50 30 JKEARL CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000001923992 554005008 /nfs/dbraw/zinc/00/50/08/554005008.db2.gz PQKCQBSTPLKXIZ-ODCIPOBUSA-N -2 0 461.581 6.324 50 30 JKEARL Cc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000002156114 554072673 /nfs/dbraw/zinc/07/26/73/554072673.db2.gz VESBRLWXQGRPDG-RGVLZGJSSA-N -2 0 495.944 5.036 50 30 JKEARL [O-]c1cc(/N=C/c2cc(Cl)cc(I)c2[O-])ccc1-c1nc2ccccc2o1 ZINC000002186530 554083254 /nfs/dbraw/zinc/08/32/54/554083254.db2.gz WDQFAFQKPBMZSZ-AUEPDCJTSA-N -2 0 490.684 5.915 50 30 JKEARL COc1c(Br)cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c([O-])c1Br ZINC000008384888 554568074 /nfs/dbraw/zinc/56/80/74/554568074.db2.gz COTMJZFIIDVHQW-DNTJNYDQSA-N -2 0 498.200 5.038 50 30 JKEARL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccccc2F)c1 ZINC000020029248 555604508 /nfs/dbraw/zinc/60/45/08/555604508.db2.gz ONEMTJUBDYOBFD-HXUWFJFHSA-N -2 0 496.288 5.069 50 30 JKEARL CC(C)(C)c1cc(Cl)c([O-])c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000027500986 556281668 /nfs/dbraw/zinc/28/16/68/556281668.db2.gz COLGLYNDEGIZDG-UVHMKAGCSA-N -2 0 473.356 6.952 50 30 JKEARL O=C([N-]C([N-]c1ccccc1Cl)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F ZINC000095722691 569728683 /nfs/dbraw/zinc/72/86/83/569728683.db2.gz XLYPIWULOJWMNQ-UHFFFAOYSA-N -2 0 470.641 5.430 50 30 JKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2[N-]c2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000100050631 569751928 /nfs/dbraw/zinc/75/19/28/569751928.db2.gz IWLLKVZCYUDLOW-UFFVCSGVSA-N -2 0 457.786 5.264 50 30 JKEARL C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C([O-])=C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)C3=O ZINC000100968102 569778021 /nfs/dbraw/zinc/77/80/21/569778021.db2.gz PEKRLYBKGACEOS-GJDIJTJZSA-N -2 0 491.534 5.643 50 30 JKEARL O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000106853205 569855815 /nfs/dbraw/zinc/85/58/15/569855815.db2.gz NTWSNOGCJWVWDH-WXUKJITCSA-N -2 0 474.468 5.182 50 30 JKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253529646 291531213 /nfs/dbraw/zinc/53/12/13/291531213.db2.gz JWDDEDFQFOCWRN-DNGGKKMDSA-N -2 0 486.693 6.154 50 30 biogenic,in-vitro JKEARL Cc1c(Cl)c(C)c(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c([O-])c1Br ZINC000003114155 194227463 /nfs/dbraw/zinc/22/74/63/194227463.db2.gz LJUWONOAQHFOEJ-KIBLKLHPSA-N -2 0 471.738 6.689 50 30 JKEARL Cc1cccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])c3[O-])nc21 ZINC000003114271 194227614 /nfs/dbraw/zinc/22/76/14/194227614.db2.gz XTKWCUDXTTVSRO-KIBLKLHPSA-N -2 0 451.866 6.143 50 30 JKEARL Cc1cccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3[O-])nc21 ZINC000003114186 194227623 /nfs/dbraw/zinc/22/76/23/194227623.db2.gz NFZRXPSUDWAHCS-YSURURNPSA-N -2 0 457.711 6.381 50 30 JKEARL Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000003115486 194227909 /nfs/dbraw/zinc/22/79/09/194227909.db2.gz VOVXQNBWAYEHIB-YSURURNPSA-N -2 0 453.907 6.304 50 30 JKEARL C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C([O-])=C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)C3=O ZINC000102709706 130255866 /nfs/dbraw/zinc/25/58/66/130255866.db2.gz PEKRLYBKGACEOS-XMQCVEROSA-N -2 0 491.534 5.643 50 30 JKEARL C[C@@H]1CCc2cc(F)cc3c2[C@H]1C([O-])=C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)C3=O ZINC000102709714 130255933 /nfs/dbraw/zinc/25/59/33/130255933.db2.gz PEKRLYBKGACEOS-XXAQJILISA-N -2 0 491.534 5.643 50 30 JKEARL [O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000009319063 526321536 /nfs/dbraw/zinc/32/15/36/526321536.db2.gz FAZHUQWYBHQSCM-QGMBQPNBSA-N -2 0 460.195 5.101 50 30 JKEARL N#Cc1c(/N=C/c2cc(Br)c([O-])c(Br)c2[O-])sc2c1CCCC2 ZINC000001051294 553901894 /nfs/dbraw/zinc/90/18/94/553901894.db2.gz UQQQQWANXHLYCF-IFRROFPPSA-N -2 0 456.159 5.185 50 30 JKEARL Cc1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])cc3[O-])nc2c1 ZINC000002186630 554083445 /nfs/dbraw/zinc/08/34/45/554083445.db2.gz OJBJMOXAZVGLLL-YSURURNPSA-N -2 0 457.711 6.381 50 30 JKEARL CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000002235597 554107534 /nfs/dbraw/zinc/10/75/34/554107534.db2.gz RZMXWJLERMURMX-AWQFTUOYSA-N -2 0 498.200 5.119 50 30 JKEARL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000008846444 554744994 /nfs/dbraw/zinc/74/49/94/554744994.db2.gz SPHARBYMFNPXRW-JOCHJYFZSA-N -2 0 498.318 5.240 50 30 JKEARL N#CC1(c2ccccc2)C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1 ZINC000025424626 556214703 /nfs/dbraw/zinc/21/47/03/556214703.db2.gz JABJPSQRRXDBGN-OZEVPFDHSA-N -2 0 463.489 5.374 50 30 JKEARL CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1NC(=O)/C(=N/[O-])C(C)=O ZINC000073196994 569704186 /nfs/dbraw/zinc/70/41/86/569704186.db2.gz ASXGRCMWPQIYQX-XLVZBRSZSA-N -2 0 490.641 6.603 50 30 JKEARL O=C([N-]Cc1cccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]Cc1cccs1 ZINC000097944998 569746681 /nfs/dbraw/zinc/74/66/81/569746681.db2.gz IZJZIXYNMGGTSR-UHFFFAOYSA-N -2 0 480.402 5.964 50 30 JKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000100461099 569761736 /nfs/dbraw/zinc/76/17/36/569761736.db2.gz ONNCKJVZAXGJGZ-ZZULHHKVSA-N -2 0 454.140 7.213 50 30 JKEARL CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-] ZINC000100853185 569772420 /nfs/dbraw/zinc/77/24/20/569772420.db2.gz GKIPDPXSFDOPEB-UHFFFAOYSA-N -2 0 458.686 7.205 50 30 JKEARL Cc1cc2nc(-c3cc(N=Cc4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3[O-])oc2c(C)c1 ZINC000252642898 570090717 /nfs/dbraw/zinc/09/07/17/570090717.db2.gz ZQQAAZGYJZQCMW-UHFFFAOYSA-N -2 0 482.290 5.944 50 30 JKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Oc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3)cc2)c1 ZINC000003097952 194225635 /nfs/dbraw/zinc/22/56/35/194225635.db2.gz BVXJRQNZIBNUJR-DPCVLPDWSA-N -2 0 498.451 6.208 50 30 JKEARL Cc1cccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3[O-])nc21 ZINC000003114290 194227560 /nfs/dbraw/zinc/22/75/60/194227560.db2.gz AQAVGAQUQBJROR-KIBLKLHPSA-N -2 0 451.866 6.143 50 30 JKEARL Cc1cccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3[O-])nc21 ZINC000012462988 524996101 /nfs/dbraw/zinc/99/61/01/524996101.db2.gz AHVBVLXHMYVOTJ-AUEPDCJTSA-N -2 0 468.263 5.636 50 30 JKEARL Cc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)cc(Br)c2[O-])c1 ZINC000002213064 554096336 /nfs/dbraw/zinc/09/63/36/554096336.db2.gz IQSRJWLYFOYWJY-UFWORHAWSA-N -2 0 468.174 5.029 50 30 JKEARL [O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1 ZINC000002509415 554231449 /nfs/dbraw/zinc/23/14/49/554231449.db2.gz JBZHOTFQJLPXSM-FBCYGCLPSA-N -2 0 488.592 5.374 50 30 JKEARL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(C#N)cc1 ZINC000009018978 554866754 /nfs/dbraw/zinc/86/67/54/554866754.db2.gz CFBCFCMCPNUPOA-UHFFFAOYSA-N -2 0 461.525 5.138 50 30 JKEARL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccccc2F)c1 ZINC000020029246 555604518 /nfs/dbraw/zinc/60/45/18/555604518.db2.gz ONEMTJUBDYOBFD-FQEVSTJZSA-N -2 0 496.288 5.069 50 30 JKEARL O=C([O-])c1cc(/C(c2ccccc2)=C2\C=C(C(=O)[O-])C(=O)c3ccccc32)c2ccccc2c1O ZINC000031362072 556396331 /nfs/dbraw/zinc/39/63/31/556396331.db2.gz AFVABAWOCZCCMK-YYDJUVGSSA-N -2 0 462.457 5.410 50 30 in-vitro JKEARL O=C(C=C([O-])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C=C([O-])c1ccccc1 ZINC000100314777 569757279 /nfs/dbraw/zinc/75/72/79/569757279.db2.gz RXINWZPBUSVQJH-WHYMJUELSA-N -2 0 494.334 6.177 50 30 JKEARL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-] ZINC000100858227 569772631 /nfs/dbraw/zinc/77/26/31/569772631.db2.gz ANKBAARTLQZMNX-UHFFFAOYSA-N -2 0 490.684 5.887 50 30 JKEARL C[C@@H]1CCc2cc(F)cc3c2[C@H]1C([O-])=C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)C3=O ZINC000100968109 569778039 /nfs/dbraw/zinc/77/80/39/569778039.db2.gz PEKRLYBKGACEOS-CSTKLKAISA-N -2 0 491.534 5.643 50 30 JKEARL O=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 ZINC000252590834 570084007 /nfs/dbraw/zinc/08/40/07/570084007.db2.gz AVSIAISBSGWCAZ-UHFFFAOYSA-N -2 0 470.304 5.796 50 30 JKEARL O=[N+]([O-])c1ccc([O-])c(C=Nc2cccc3c(N=Cc4cc([N+](=O)[O-])ccc4[O-])cccc23)c1 ZINC000252609035 570085894 /nfs/dbraw/zinc/08/58/94/570085894.db2.gz HPLZEKWZURHABD-UHFFFAOYSA-N -2 0 456.414 5.569 50 30 JKEARL Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000003087828 194224551 /nfs/dbraw/zinc/22/45/51/194224551.db2.gz VPMNQDPYMZYNRT-AGGYBRLQSA-N -2 0 468.167 7.521 50 30 JKEARL Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3[O-])oc2c1 ZINC000003114247 194227594 /nfs/dbraw/zinc/22/75/94/194227594.db2.gz YLYKHALBZXGQLB-KIBLKLHPSA-N -2 0 451.866 6.143 50 30 JKEARL Cc1cccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])ccc3[O-])nc21 ZINC000003083414 524994919 /nfs/dbraw/zinc/99/49/19/524994919.db2.gz KUCCXOYJAVGMMD-NSKAYECMSA-N -2 0 485.765 6.998 50 30 JKEARL Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3[O-])oc2cc1C ZINC000012285427 525666732 /nfs/dbraw/zinc/66/67/32/525666732.db2.gz PFFRWUBHZMNAEW-KIBLKLHPSA-N -2 0 471.738 6.689 50 30 JKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3)cc2)c1 ZINC000015772490 527369912 /nfs/dbraw/zinc/36/99/12/527369912.db2.gz IXFWLFGPYOVAEA-LPHFKDDMSA-N -2 0 496.479 6.006 50 30 JKEARL C=CCOc1ccc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])cc1 ZINC000009775233 555492139 /nfs/dbraw/zinc/49/21/39/555492139.db2.gz ZOVZWGOWOVVTJH-UHFFFAOYSA-N -2 0 466.493 5.791 50 30 JKEARL O=C([O-])COc1ccc(/C=C2\CC(c3ccccc3)C/C(=C\c3ccc(OCC(=O)[O-])cc3)C2=O)cc1 ZINC000013056593 556251319 /nfs/dbraw/zinc/25/13/19/556251319.db2.gz CKPKQPPVFGPLAE-KOJZRSEWSA-N -2 0 498.531 5.227 50 30 JKEARL O=C([O-])CSC1=NC(=Nc2ccc(Cl)cc2)C2(CCCCC2)N1c1ccc(C(=O)[O-])cc1 ZINC000252629080 570089081 /nfs/dbraw/zinc/08/90/81/570089081.db2.gz TYCVVLWJGPXIRP-UHFFFAOYSA-N -2 0 471.966 5.465 50 30 JKEARL O=C([O-])c1ccc(C=Nc2ccc(Sc3ccc(N=Cc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000252638155 570090253 /nfs/dbraw/zinc/09/02/53/570090253.db2.gz XZTHCUGAVIILLK-UHFFFAOYSA-N -2 0 480.545 6.735 50 30 JKEARL CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCC ZINC000058638841 195380200 /nfs/dbraw/zinc/38/02/00/195380200.db2.gz PHQFPHNJHDEXLJ-OAQYLSRUSA-N -2 0 480.579 5.832 50 30 in-vitro JKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc3c(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cccc23)c1 ZINC000002065909 527368919 /nfs/dbraw/zinc/36/89/19/527368919.db2.gz HPLZEKWZURHABD-BKHCZYBLSA-N -2 0 456.414 5.569 50 30 JKEARL O=C([O-])CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1c1ccc(C(=O)[O-])cc1 ZINC000002182032 527621254 /nfs/dbraw/zinc/62/12/54/527621254.db2.gz TYCVVLWJGPXIRP-NJNXFGOHSA-N -2 0 471.966 5.465 50 30 JKEARL CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)cc(Br)c2[O-])c1 ZINC000002509421 554231788 /nfs/dbraw/zinc/23/17/88/554231788.db2.gz ZIUCAJTVHJDMCB-AWQFTUOYSA-N -2 0 498.200 5.119 50 30 JKEARL CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1CCC(=O)[O-] ZINC000101017274 569779580 /nfs/dbraw/zinc/77/95/80/569779580.db2.gz KDXJPGSSLAZNSX-UHFFFAOYSA-N -2 0 470.672 6.811 50 30 JKEARL