smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Br)cc([C@H]2NC(=N)Nc3nc4ccccc4n32)c1[O-] ZINC000018218196 551113763 /nfs/dbraw/zinc/11/37/63/551113763.db2.gz FCPBUDBBAKOAKP-AWEZNQCLSA-N -1 3 388.225 2.609 50 10 GFCAHM Cc1cccc(CN2CCN(Cc3cc(Cl)ccc3[O-])C[C@@H]2CCO)n1 ZINC000096865197 570232822 /nfs/dbraw/zinc/23/28/22/570232822.db2.gz CJOSCGTUAXWAKI-IBGZPJMESA-N -1 3 375.900 2.818 50 10 GFCAHM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1Cl ZINC000013014307 551108390 /nfs/dbraw/zinc/10/83/90/551108390.db2.gz MICJJVGRAQDGCL-UHFFFAOYSA-N -1 3 378.834 2.651 50 10 GFCAHM COc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)c([O-])c1 ZINC000022853412 570331411 /nfs/dbraw/zinc/33/14/11/570331411.db2.gz YIALBQZDFDJXAA-QGZVFWFLSA-N -1 3 392.446 2.748 50 10 GFCAHM CCOC(=O)C1CCN(/C(C)=C2/C(C)=NN(c3nc4ccccc4[n-]3)C2=O)CC1 ZINC000013540010 570654219 /nfs/dbraw/zinc/65/42/19/570654219.db2.gz FKEYFLHBZSMDPZ-JXAWBTAJSA-N -1 3 395.463 2.835 50 10 GFCAHM COc1ccc(N(CCC(N)=O)Cc2cc(=O)oc3c(C)c([O-])ccc23)cc1 ZINC000012606863 570888652 /nfs/dbraw/zinc/88/86/52/570888652.db2.gz UHFKRSORWCBMNI-UHFFFAOYSA-N -1 3 382.416 2.698 50 10 GFCAHM COc1ccc(-c2cc(=O)[n-]c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000009355726 204308196 /nfs/dbraw/zinc/30/81/96/204308196.db2.gz YLEUCLDYKYWHSX-UHFFFAOYSA-N -1 3 392.459 2.781 50 10 GFCAHM COc1ccc(CN(C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c([O-])c1 ZINC000012037232 204369376 /nfs/dbraw/zinc/36/93/76/204369376.db2.gz XAXFLZBTWNFAOM-HNNXBMFYSA-N -1 3 378.498 2.525 50 10 GFCAHM COC(=O)c1csc(N2N=C(c3ccccc3[O-])C[C@@]2(O)C(F)(F)F)n1 ZINC000005274852 206215939 /nfs/dbraw/zinc/21/59/39/206215939.db2.gz FLJBNSBJNUQUHM-CQSZACIVSA-N -1 3 387.339 2.501 50 10 GFCAHM CCN(Cc1cc(Br)ccc1[O-])C(=O)c1nc(C)c(C)[nH]c1=O ZINC000124404999 551314181 /nfs/dbraw/zinc/31/41/81/551314181.db2.gz DVVSPNNAJZZGJK-UHFFFAOYSA-N -1 3 380.242 2.517 50 10 GFCAHM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCCN1CCCCC1 ZINC000019948921 570233466 /nfs/dbraw/zinc/23/34/66/570233466.db2.gz UOFQFZPKGGLBPR-SEYXRHQNSA-N -1 3 376.844 2.723 50 10 GFCAHM O=C(NN1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1ccc([O-])cc1 ZINC000027533877 570435479 /nfs/dbraw/zinc/43/54/79/570435479.db2.gz TVGSENPWEDNBPB-NTEUORMPSA-N -1 3 396.453 2.815 50 10 GFCAHM O=C1[N-]C(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000004548115 204051724 /nfs/dbraw/zinc/05/17/24/204051724.db2.gz TUGVKJVFOHWGLV-UVTDQMKNSA-N -1 3 377.468 2.943 50 10 GFCAHM Cc1ccc([C@@H]2CN(C(=O)c3cccc(O)c3[O-])C[C@H]2NC(=O)C2CC2)cc1 ZINC000077340131 205358626 /nfs/dbraw/zinc/35/86/26/205358626.db2.gz XQVJANXJWPNTLO-ZWKOTPCHSA-N -1 3 380.444 2.541 50 10 GFCAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC(Cc3ccccc3)CC2)c1 ZINC000055111078 205142984 /nfs/dbraw/zinc/14/29/84/205142984.db2.gz YJBZIXDKCAIEJQ-UHFFFAOYSA-N -1 3 388.489 2.859 50 10 GFCAHM COc1cc(C(=O)NN2C(=O)/C(=C/c3ccccc3)SC2=S)ccc1[O-] ZINC000001208770 570258089 /nfs/dbraw/zinc/25/80/89/570258089.db2.gz ODIDLRPIXGAKNG-DHDCSXOGSA-N -1 3 386.454 2.947 50 10 GFCAHM COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2cccc([O-])c2)C1=O ZINC000013305746 570753045 /nfs/dbraw/zinc/75/30/45/570753045.db2.gz YJMRHANVPFKRHV-GDNBJRDFSA-N -1 3 386.454 2.947 50 10 GFCAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000055183755 205144795 /nfs/dbraw/zinc/14/47/95/205144795.db2.gz SHFQFDDAFGKOBG-NXEZZACHSA-N -1 3 380.388 2.615 50 10 GFCAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1Br ZINC000001053890 205805920 /nfs/dbraw/zinc/80/59/20/205805920.db2.gz IYIOBEMLFSPKIZ-UHFFFAOYSA-N -1 3 386.223 2.987 50 10 GFCAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(O)c(NC(C)=O)c2)cc1OCC ZINC000012536215 570836236 /nfs/dbraw/zinc/83/62/36/570836236.db2.gz PCNIIXUXZKQHQB-UHFFFAOYSA-N -1 3 394.449 2.949 50 10 GFCAHM CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc([O-])cc3)C(=N)N21 ZINC000013816420 570698848 /nfs/dbraw/zinc/69/88/48/570698848.db2.gz JVXUPTJPWCBRBB-VHNCBZTHSA-N -1 3 399.453 2.665 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2cccc3nccnc23)SC1=S)c1cccnc1 ZINC000013725586 570781726 /nfs/dbraw/zinc/78/17/26/570781726.db2.gz MNVABTYRAHLLCC-ZROIWOOFSA-N -1 3 393.453 2.571 50 10 GFCAHM CCC(=O)[N-]C1=NC(=O)/C(=C\c2cc(OC)c(OC(=O)CC)c(OC)c2)S1 ZINC000005824611 570794755 /nfs/dbraw/zinc/79/47/55/570794755.db2.gz LKMLPYUMMNFNOT-UKTHLTGXSA-N -1 3 392.433 2.516 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001846943 206393493 /nfs/dbraw/zinc/39/34/93/206393493.db2.gz AJKWTLGXYJWRJT-LCYFTJDESA-N -1 3 386.414 2.536 50 10 GFCAHM Cc1cccc(CN2CCN(Cc3cc(Cl)ccc3[O-])C[C@H]2CCO)n1 ZINC000104539778 570260064 /nfs/dbraw/zinc/26/00/64/570260064.db2.gz CJOSCGTUAXWAKI-LJQANCHMSA-N -1 3 375.900 2.818 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S)c1cccnc1 ZINC000013725312 570781401 /nfs/dbraw/zinc/78/14/01/570781401.db2.gz MWTKPAYTQMVTBS-OQLLNIDSSA-N -1 3 393.453 2.571 50 10 GFCAHM CCN(CC)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)NC3=O)c2C)cc1 ZINC000001160882 206361620 /nfs/dbraw/zinc/36/16/20/206361620.db2.gz UMQAKZYVUCWFFU-UHFFFAOYSA-N -1 3 380.448 2.690 50 10 GFCAHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2[nH]1 ZINC000017130493 207084793 /nfs/dbraw/zinc/08/47/93/207084793.db2.gz YTZAYFFVVBXAIZ-XNTDXEJSSA-N -1 3 375.388 2.759 50 10 GFCAHM [O-]c1ccc2ccncc2c1CN1CCN(Cc2nnc3n2CCCCC3)CC1 ZINC000032888229 570885399 /nfs/dbraw/zinc/88/53/99/570885399.db2.gz XINOSXLKUZCYHN-UHFFFAOYSA-N -1 3 392.507 2.576 50 10 GFCAHM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000101075663 208385400 /nfs/dbraw/zinc/38/54/00/208385400.db2.gz WXLVQSNPPZQBIR-MDWZMJQESA-N -1 3 398.224 2.605 50 10 GFCAHM COc1cccc(-c2cc3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)c1 ZINC000022935482 209236626 /nfs/dbraw/zinc/23/66/26/209236626.db2.gz GLLLPKUHFSDRCR-UHFFFAOYSA-N -1 3 380.444 2.922 50 10 GFCAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000012942243 210033852 /nfs/dbraw/zinc/03/38/52/210033852.db2.gz FXHQKLLHPVIZAQ-UHFFFAOYSA-N -1 3 390.870 2.521 50 10 GFCAHM COc1ccc(C(=O)N2CCN(Cc3c([O-])ccc4ccncc43)CC2)cc1 ZINC000025475622 570753974 /nfs/dbraw/zinc/75/39/74/570753974.db2.gz FQDNBDZLPZDBLC-UHFFFAOYSA-N -1 3 377.444 2.907 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S)c1ccncc1 ZINC000013728328 210085128 /nfs/dbraw/zinc/08/51/28/210085128.db2.gz GHBCNQIOLVJJAG-MHWRWJLKSA-N -1 3 395.465 2.947 50 10 GFCAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000055183756 654770329 /nfs/dbraw/zinc/77/03/29/654770329.db2.gz SHFQFDDAFGKOBG-ZJUUUORDSA-N -1 3 380.388 2.615 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccncc1 ZINC000002529331 209367652 /nfs/dbraw/zinc/36/76/52/209367652.db2.gz SOMHQKDZPNHHCS-UKTHLTGXSA-N -1 3 386.414 2.536 50 10 GFCAHM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1cccc(C(F)(F)F)c1 ZINC000101652940 570828532 /nfs/dbraw/zinc/82/85/32/570828532.db2.gz VOEVGNBCOOTPEH-MDWZMJQESA-N -1 3 387.325 2.862 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S)c1cccnc1 ZINC000013682918 210080332 /nfs/dbraw/zinc/08/03/32/210080332.db2.gz XBGVEECOAAQNAT-OVCLIPMQSA-N -1 3 393.453 2.571 50 10 GFCAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(N(C)C)c(Br)c2)S1 ZINC000020895673 210366635 /nfs/dbraw/zinc/36/66/35/210366635.db2.gz BYHHOFCXSJRWJV-CYBMUJFWSA-N -1 3 385.287 2.516 50 10 GFCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N(C)C)cc1 ZINC000005098894 570416120 /nfs/dbraw/zinc/41/61/20/570416120.db2.gz ISYQNWXYSCNQOD-QGZVFWFLSA-N -1 3 383.464 2.612 50 10 GFCAHM COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1 ZINC000013739413 210086641 /nfs/dbraw/zinc/08/66/41/210086641.db2.gz RIKPRIGVHJKLFU-GDNBJRDFSA-N -1 3 386.454 2.947 50 10 GFCAHM COc1ccc(-c2nnc3n2N=C(c2ccc(O)c([O-])c2)CS3)cc1OC ZINC000005100788 570429259 /nfs/dbraw/zinc/42/92/59/570429259.db2.gz RCHHSRXVSYGUKL-UHFFFAOYSA-N -1 3 384.417 2.732 50 10 GFCAHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1 ZINC000010112125 570565458 /nfs/dbraw/zinc/56/54/58/570565458.db2.gz IZVMFZUBMFMHEX-UHFFFAOYSA-N -1 3 387.505 2.978 50 10 GFCAHM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1cccc(Br)c1 ZINC000101104003 528150729 /nfs/dbraw/zinc/15/07/29/528150729.db2.gz GZCNRUCYQFOOMO-MDWZMJQESA-N -1 3 398.224 2.605 50 10 GFCAHM COc1ccc(-c2cc3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)cc1 ZINC000020419107 212151265 /nfs/dbraw/zinc/15/12/65/212151265.db2.gz AWMGLWZEGYOMRA-UHFFFAOYSA-N -1 3 380.444 2.922 50 10 GFCAHM Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1cc(Cl)cc(Cl)c1 ZINC000013654232 221279828 /nfs/dbraw/zinc/27/98/28/221279828.db2.gz KXQYOAHRLLTABR-GRFABLRMSA-N -1 3 388.276 2.694 50 10 GFCAHM O=C(COc1ccc([N+](=O)[O-])cc1)NCc1cc(Br)ccc1[O-] ZINC000242389299 553087188 /nfs/dbraw/zinc/08/71/88/553087188.db2.gz ZVZSJLMXDHYOFG-UHFFFAOYSA-N -1 3 381.182 2.758 50 10 GFCAHM CCN1CCN(Cc2c([O-])ccc(C(=O)Cc3ccccc3OC)c2O)CC1 ZINC000022854479 212153266 /nfs/dbraw/zinc/15/32/66/212153266.db2.gz SGGZHTCAGMDNAB-UHFFFAOYSA-N -1 3 384.476 2.669 50 10 GFCAHM COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c1 ZINC000016667793 221367396 /nfs/dbraw/zinc/36/73/96/221367396.db2.gz GFVXCWXGMJMCJZ-GDNBJRDFSA-N -1 3 386.454 2.947 50 10 GFCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCCOC(C)C ZINC000004999625 570422874 /nfs/dbraw/zinc/42/28/74/570422874.db2.gz JGMOWRFYJNPMLN-RGEXLXHISA-N -1 3 391.443 2.770 50 10 GFCAHM Cc1[n-]n(-c2ccc3nnc(C(F)(F)F)n3n2)c(=O)c1C=Nc1ccccc1 ZINC000101654846 570828704 /nfs/dbraw/zinc/82/87/04/570828704.db2.gz KOKOSFYJHPKAFQ-FMIVXFBMSA-N -1 3 387.325 2.862 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S)c1ccncc1 ZINC000010232933 212238159 /nfs/dbraw/zinc/23/81/59/212238159.db2.gz GHBCNQIOLVJJAG-YBEGLDIGSA-N -1 3 395.465 2.947 50 10 GFCAHM COc1ccccc1/C=C1/SC(=S)N(NC(=O)c2cccc([O-])c2)C1=O ZINC000002362132 220526478 /nfs/dbraw/zinc/52/64/78/220526478.db2.gz YJMRHANVPFKRHV-XNTDXEJSSA-N -1 3 386.454 2.947 50 10 GFCAHM Cc1cc(-c2cn3cccc([O-])c3n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009157043 526044020 /nfs/dbraw/zinc/04/40/20/526044020.db2.gz NJHSBRIXDNZYBL-UHFFFAOYSA-N -1 3 382.445 2.762 50 10 GFCAHM O=S(=O)([N-]c1ccc(O)cc1)c1ccc(I)cc1 ZINC000004660906 570390488 /nfs/dbraw/zinc/39/04/88/570390488.db2.gz MGNNKBBFUNXQRX-UHFFFAOYSA-N -1 3 375.187 2.798 50 10 GFCAHM N=C1Nc2nc3cc4c(cc3n2[C@H](c2cc(Cl)ccc2[O-])N1)OCCCO4 ZINC000009156265 221072874 /nfs/dbraw/zinc/07/28/74/221072874.db2.gz VMZNTBXLKWLXGD-MRXNPFEDSA-N -1 3 385.811 2.653 50 10 GFCAHM COc1ccc(CN(C)Cc2nnc(SC)n2C[C@H]2CCCO2)c([O-])c1 ZINC000012037236 221145610 /nfs/dbraw/zinc/14/56/10/221145610.db2.gz XAXFLZBTWNFAOM-OAHLLOKOSA-N -1 3 378.498 2.525 50 10 GFCAHM CCN(CC)C(=O)c1cn([C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)nn1 ZINC000012512047 221199941 /nfs/dbraw/zinc/19/99/41/221199941.db2.gz PJPYDQFASVETKG-MRXNPFEDSA-N -1 3 391.903 2.956 50 10 GFCAHM COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2[O-])C1=O ZINC000013689361 221280616 /nfs/dbraw/zinc/28/06/16/221280616.db2.gz NIOGAFZBIFPTJN-GDNBJRDFSA-N -1 3 386.454 2.947 50 10 GFCAHM CN(C)[C@@H](C[N-]S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCN2C ZINC000008798777 136195674 /nfs/dbraw/zinc/19/56/74/136195674.db2.gz OTAVIQHDLKJNRO-KRWDZBQOSA-N -1 3 379.551 2.712 50 10 GFCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N(C)C)cc1 ZINC000005098895 570416045 /nfs/dbraw/zinc/41/60/45/570416045.db2.gz ISYQNWXYSCNQOD-KRWDZBQOSA-N -1 3 383.464 2.612 50 10 GFCAHM CC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1ccccc1[O-])N2 ZINC000032955221 570442642 /nfs/dbraw/zinc/44/26/42/570442642.db2.gz FRXNPEBDBHDPJT-SFHVURJKSA-N -1 3 379.460 2.960 50 10 GFCAHM O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccc(O)cc1[O-] ZINC000007498879 570857321 /nfs/dbraw/zinc/85/73/21/570857321.db2.gz YVQWBGNLQKPQDZ-LDADJPATSA-N -1 3 381.457 2.890 50 10 GFCAHM O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)[N-]C1=NCCS1 ZINC000001798894 212257404 /nfs/dbraw/zinc/25/74/04/212257404.db2.gz VPMWGEHWRUKTCZ-CSKARUKUSA-N -1 3 383.545 2.558 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1cccnc1 ZINC000013228187 221264417 /nfs/dbraw/zinc/26/44/17/221264417.db2.gz CXIDEKQRHNYXFY-JYRVWZFOSA-N -1 3 381.442 2.504 50 10 GFCAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000055183754 205145805 /nfs/dbraw/zinc/14/58/05/205145805.db2.gz SHFQFDDAFGKOBG-UWVGGRQHSA-N -1 3 380.388 2.615 50 10 GFCAHM COc1ccc(-c2cc(=O)oc3c2ccc([O-])c3CN2CCN(C)CC2)cc1 ZINC000020410995 570254966 /nfs/dbraw/zinc/25/49/66/570254966.db2.gz PIGHHWWVYWPIPT-UHFFFAOYSA-N -1 3 380.444 2.922 50 10 GFCAHM COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=C1\SC([N-]C(C)=O)=NC1=O ZINC000009331156 204306844 /nfs/dbraw/zinc/30/68/44/204306844.db2.gz YRDOMFQFSOICJQ-PEZBUJJGSA-N -1 3 397.456 2.714 50 10 GFCAHM COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4cccc([O-])c4)C3)CC2)cc1 ZINC000072167347 136167262 /nfs/dbraw/zinc/16/72/62/136167262.db2.gz OFDTXKZSPXJPKY-FQEVSTJZSA-N -1 3 395.503 2.828 50 10 GFCAHM O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)[N-]C1=NCCS1 ZINC000002950917 570319437 /nfs/dbraw/zinc/31/94/37/570319437.db2.gz MPJLTJBHMPGCOR-PKNBQFBNSA-N -1 3 397.572 2.949 50 10 GFCAHM Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1cc(Cl)cc(Cl)c1 ZINC000101470627 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COC(=O)[C@@H]1C[C@@H](NC(=O)CCc2ccc(C)cc2)CN1Cc1ccccc1[O-] ZINC000064083877 205188405 /nfs/dbraw/zinc/18/84/05/205188405.db2.gz LSPQWSVDTBVKNT-UXHICEINSA-N -1 3 396.487 2.566 50 10 GFCAHM CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1[O-] ZINC000027520496 207325295 /nfs/dbraw/zinc/32/52/95/207325295.db2.gz GLIYJRGPWSYRHV-QGZVFWFLSA-N -1 3 383.360 2.629 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\c2ccco2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000005214681 220844597 /nfs/dbraw/zinc/84/45/97/220844597.db2.gz ZRTZWAHHRCWLTP-XYOKQWHBSA-N -1 3 375.387 2.734 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S)c1cccnc1 ZINC000013691935 570776073 /nfs/dbraw/zinc/77/60/73/570776073.db2.gz TXTAZHPDNDGJOM-CXUHLZMHSA-N -1 3 395.465 2.947 50 10 GFCAHM COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc([O-])cc2)C1=O ZINC000013711822 570777803 /nfs/dbraw/zinc/77/78/03/570777803.db2.gz FMHLMMRKRMXJIS-GDNBJRDFSA-N -1 3 386.454 2.947 50 10 GFCAHM Cc1nc(C)c(CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)c(=O)[n-]1 ZINC000025049957 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50 10 GFCAHM COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4cccc([O-])c4)C3)CC2)cc1 ZINC000072167346 136167229 /nfs/dbraw/zinc/16/72/29/136167229.db2.gz OFDTXKZSPXJPKY-HXUWFJFHSA-N -1 3 395.503 2.828 50 10 GFCAHM COc1ccccc1N1CCN(Cc2cc(=O)oc3c(O)c([O-])ccc23)CC1 ZINC000054219970 206279002 /nfs/dbraw/zinc/27/90/02/206279002.db2.gz QABQQWHRZHTIOC-UHFFFAOYSA-N -1 3 382.416 2.535 50 10 GFCAHM CCC(CC)CN1CC2(CCN(C(=O)c3cccc(O)c3[O-])CC2)OC1=O ZINC000077385588 208040495 /nfs/dbraw/zinc/04/04/95/208040495.db2.gz NUDSDMVJQBSUOR-UHFFFAOYSA-N -1 3 376.453 2.961 50 10 GFCAHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=Cc1ccc(OC)cc1 ZINC000023017461 207266857 /nfs/dbraw/zinc/26/68/57/207266857.db2.gz YXYVQFMLYXPIIT-BOPFTXTBSA-N -1 3 395.371 2.953 50 10 GFCAHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2[nH]1 ZINC000101114120 208387773 /nfs/dbraw/zinc/38/77/73/208387773.db2.gz YTZAYFFVVBXAIZ-GDNBJRDFSA-N -1 3 375.388 2.759 50 10 GFCAHM COc1ccc(N2CCN(C(=S)c3cc(OC)c([O-])c(OC)c3)CC2)cc1 ZINC000009188022 570550864 /nfs/dbraw/zinc/55/08/64/570550864.db2.gz KJQZTZCHBXEHAE-UHFFFAOYSA-N -1 3 388.489 2.916 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2ccccn2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001840139 206393447 /nfs/dbraw/zinc/39/34/47/206393447.db2.gz YCABHGNYTSSEGN-LCYFTJDESA-N -1 3 386.414 2.536 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S)c1ccncc1 ZINC000013691374 570775996 /nfs/dbraw/zinc/77/59/96/570775996.db2.gz VFJAESMNLALTQI-OQLLNIDSSA-N -1 3 393.453 2.571 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C\c2ccncc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000013161880 570763735 /nfs/dbraw/zinc/76/37/35/570763735.db2.gz VJDCUJAJQPUZSH-UKTHLTGXSA-N -1 3 386.414 2.536 50 10 GFCAHM O=C(c1cccc(O)c1[O-])N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1 ZINC000091755728 211205827 /nfs/dbraw/zinc/20/58/27/211205827.db2.gz VBWLJZFEHFEDOF-UHFFFAOYSA-N -1 3 395.459 2.538 50 10 GFCAHM COc1cccc(-c2ccc([O-])c(CN3CCN(c4ncccn4)CC3)c2)n1 ZINC000020118505 210317986 /nfs/dbraw/zinc/31/79/86/210317986.db2.gz DUABQVTVEOTIJX-UHFFFAOYSA-N -1 3 377.448 2.575 50 10 GFCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cccs2)N2CCCC2)cc1 ZINC000005098994 551096493 /nfs/dbraw/zinc/09/64/93/551096493.db2.gz PYBOEDLQRIVWID-KRWDZBQOSA-N -1 3 379.551 2.930 50 10 GFCAHM COc1ccc(N2CCN(c3nc(-c4ccccc4OC)cc(=O)[n-]3)CC2)cc1 ZINC000009420215 570557453 /nfs/dbraw/zinc/55/74/53/570557453.db2.gz COWAYXZRKXOLJQ-UHFFFAOYSA-N -1 3 392.459 2.781 50 10 GFCAHM CCOC(=O)C1CCN(/C(C)=C2\C(C)=NN(c3nc4ccccc4[n-]3)C2=O)CC1 ZINC000001425558 571000240 /nfs/dbraw/zinc/00/02/40/571000240.db2.gz FKEYFLHBZSMDPZ-NBVRZTHBSA-N -1 3 395.463 2.835 50 10 GFCAHM CC(=O)N1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1ccccc1[O-])N2 ZINC000032955220 570442566 /nfs/dbraw/zinc/44/25/66/570442566.db2.gz FRXNPEBDBHDPJT-GOSISDBHSA-N -1 3 379.460 2.960 50 10 GFCAHM Nc1c(S(=O)(=O)c2ccccc2)cc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000003879121 570539424 /nfs/dbraw/zinc/53/94/24/570539424.db2.gz ZFORMFSKDZIHMV-UHFFFAOYSA-N -1 3 379.393 2.583 50 10 GFCAHM Cc1ccc(NC(=S)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)cc1 ZINC000004331110 570575244 /nfs/dbraw/zinc/57/52/44/570575244.db2.gz NOTNBXTWIJNTQR-UHFFFAOYSA-N -1 3 398.540 2.694 50 10 GFCAHM Cc1ccc(/C=C2/SC(=S)N(CCC(=O)[N-]C3=NCCS3)C2=O)cc1 ZINC000001181154 570791416 /nfs/dbraw/zinc/79/14/16/570791416.db2.gz LQUBCFZCRLKCJA-JLHYYAGUSA-N -1 3 391.543 2.805 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2cccnc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000002347620 209358163 /nfs/dbraw/zinc/35/81/63/209358163.db2.gz PIACDPVHDGAEEP-QPEQYQDCSA-N -1 3 386.414 2.536 50 10 GFCAHM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1cc(Cl)cc(Cl)c1 ZINC000101470625 211399982 /nfs/dbraw/zinc/39/99/82/211399982.db2.gz KXQYOAHRLLTABR-PFLCFFIHSA-N -1 3 388.276 2.694 50 10 GFCAHM CC(=O)N1CCC2(CC1)N=C(c1cccc(O)c1)C[C@H](c1ccccc1[O-])N2 ZINC000080325025 211157624 /nfs/dbraw/zinc/15/76/24/211157624.db2.gz IAVCWGIZMKTHDF-HXUWFJFHSA-N -1 3 379.460 2.960 50 10 GFCAHM COc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)c([O-])c1 ZINC000023145726 570346953 /nfs/dbraw/zinc/34/69/53/570346953.db2.gz YIALBQZDFDJXAA-KRWDZBQOSA-N -1 3 392.446 2.748 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001822158 209340103 /nfs/dbraw/zinc/34/01/03/209340103.db2.gz NISGCEJIZTWSFD-JYRVWZFOSA-N -1 3 386.414 2.536 50 10 GFCAHM COC(=O)c1csc(N2N=C(c3ccccc3[O-])C[C@]2(O)C(F)(F)F)n1 ZINC000005274853 212065315 /nfs/dbraw/zinc/06/53/15/212065315.db2.gz FLJBNSBJNUQUHM-AWEZNQCLSA-N -1 3 387.339 2.501 50 10 GFCAHM O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc(O)cc1[O-] ZINC000020018728 210310709 /nfs/dbraw/zinc/31/07/09/210310709.db2.gz RZYMRAHORMWADH-UNOMPAQXSA-N -1 3 395.484 2.886 50 10 GFCAHM CCSC1=NSC2=NC(=O)/C(=C\c3cc(OC)c([O-])c(OC)c3)C(=N)N12 ZINC000004825866 570294441 /nfs/dbraw/zinc/29/44/41/570294441.db2.gz SRFMVSJFVQUPMO-FPLKVGGASA-N -1 3 392.462 2.739 50 10 GFCAHM COc1ccc(/C=C2\SC([N-]S(=O)(=O)c3cccs3)=NC2=O)cc1 ZINC000012508200 654500993 /nfs/dbraw/zinc/50/09/93/654500993.db2.gz HJLZRJRRWXWJPM-XFXZXTDPSA-N -1 3 380.472 2.706 50 10 GFCAHM Cc1c(CCNC(=O)NCc2nc(C)cc(=O)[n-]2)c2cccc3c2n1CCC3 ZINC000426406106 231217044 /nfs/dbraw/zinc/21/70/44/231217044.db2.gz KUAKNUWXNJZEIK-UHFFFAOYSA-N -1 3 379.464 2.742 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001876468 209341614 /nfs/dbraw/zinc/34/16/14/209341614.db2.gz VJDCUJAJQPUZSH-LCYFTJDESA-N -1 3 386.414 2.536 50 10 GFCAHM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1cc(Cl)cc(Cl)c1 ZINC000013654230 551109026 /nfs/dbraw/zinc/10/90/26/551109026.db2.gz KXQYOAHRLLTABR-CRMJKIRDSA-N -1 3 388.276 2.694 50 10 GFCAHM O=C(c1cn(C2CCN(Cc3cc(Cl)ccc3[O-])CC2)nn1)N1CCCC1 ZINC000012079475 221148649 /nfs/dbraw/zinc/14/86/49/221148649.db2.gz HTGRTUQGAUOFLB-UHFFFAOYSA-N -1 3 389.887 2.710 50 10 GFCAHM O=C([N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccncc1 ZINC000013228188 221263755 /nfs/dbraw/zinc/26/37/55/221263755.db2.gz TZTHEYJHMDRBDN-LCYFTJDESA-N -1 3 381.442 2.504 50 10 GFCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N(C)C)cc1 ZINC000005098871 570416215 /nfs/dbraw/zinc/41/62/15/570416215.db2.gz JIXJGVGWKXTNAB-KRWDZBQOSA-N -1 3 383.464 2.612 50 10 GFCAHM CCN1CCN(Cc2c([O-])ccc(C(=O)Cc3ccc(OC)cc3)c2O)CC1 ZINC000022854476 212153099 /nfs/dbraw/zinc/15/30/99/212153099.db2.gz SKMMGIQIQZSUBB-UHFFFAOYSA-N -1 3 384.476 2.669 50 10 GFCAHM CSc1cccc(N=Cc2c(C)[n-]n(-c3ccc4nnc(C)n4n3)c2=O)c1 ZINC000061719908 222062635 /nfs/dbraw/zinc/06/26/35/222062635.db2.gz AMVXWHCBHDVUCF-XNTDXEJSSA-N -1 3 379.449 2.873 50 10 GFCAHM CC(C)NC(=O)CN1CCN(Cc2cc(Cl)c3ccccc3c2[O-])CC1 ZINC000022794545 570328343 /nfs/dbraw/zinc/32/83/43/570328343.db2.gz SINVLKWKZYDWTO-UHFFFAOYSA-N -1 3 375.900 2.841 50 10 GFCAHM O=C1/C(=C\c2cc(Cl)ccc2[O-])SC(=S)N1CCCN1CCOCC1 ZINC000096935948 212156527 /nfs/dbraw/zinc/15/65/27/212156527.db2.gz PFCKZYVVGFPTIF-RVDMUPIBSA-N -1 3 398.937 2.969 50 10 GFCAHM COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(Br)c1[O-] ZINC000000857538 570663888 /nfs/dbraw/zinc/66/38/88/570663888.db2.gz LBUDRVVIFWPOAB-UHFFFAOYSA-N -1 3 383.194 2.917 50 10 GFCAHM CC(=O)N1CCC2(CC1)N=C(c1cccc(O)c1)C[C@@H](c1ccccc1[O-])N2 ZINC000080325020 222307249 /nfs/dbraw/zinc/30/72/49/222307249.db2.gz IAVCWGIZMKTHDF-FQEVSTJZSA-N -1 3 379.460 2.960 50 10 GFCAHM CN1C(=O)/C(=C\c2cc(I)ccc2[O-])SC1=S ZINC000005125467 551096663 /nfs/dbraw/zinc/09/66/63/551096663.db2.gz NVALFSLUVKEKIV-WEVVVXLNSA-N -1 3 377.228 2.828 50 10 GFCAHM O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccccc1[O-] ZINC000002204229 570278729 /nfs/dbraw/zinc/27/87/29/570278729.db2.gz KKBAKWLXFNGHQI-ZROIWOOFSA-N -1 3 396.453 2.815 50 10 GFCAHM