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(=N\c1nn(Cc2c(F)cccc2Cl)cc1Cl)c1c([O-])[nH]c(=O)sc1=O ZINC000095101226 518474581 /nfs/dbraw/zinc/47/45/81/518474581.db2.gz LISYOWUTYXTRAJ-IFRROFPPSA-N -1 0 429.260 3.334 50 30 IGEARM C=CCOC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)[O-])C1 ZINC000012370887 518976172 /nfs/dbraw/zinc/97/61/72/518976172.db2.gz HQKQHTTWUFGNQG-NRFANRHFSA-N -1 0 436.464 3.329 50 30 IGEARM CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1)C2=O)C(=O)[O-] ZINC000012888681 521960112 /nfs/dbraw/zinc/96/01/12/521960112.db2.gz IQOBEVFBOJQNRA-OSUDNPGPSA-N -1 0 439.464 3.306 50 30 IGEARM COc1ccc(CCN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2ccc(F)cc2)cc1OC ZINC000008854655 523945278 /nfs/dbraw/zinc/94/52/78/523945278.db2.gz NCHFQAALTZRHFH-NKWDDMGQSA-N -1 0 432.473 3.492 50 30 IGEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1 ZINC000013689037 524295242 /nfs/dbraw/zinc/29/52/42/524295242.db2.gz KAUVYKUXQWMRKC-INIZCTEOSA-N -1 0 426.429 3.172 50 30 IGEARM C[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000252678864 525117524 /nfs/dbraw/zinc/11/75/24/525117524.db2.gz GVRNGYWCMOCWFQ-HPTKIVHHSA-N -1 0 432.561 3.272 50 30 IGEARM O=[N+]([O-])c1cccc(C=NNc2nnc3c4cc(Br)ccc4[nH]c3n2)c1[O-] ZINC000035896918 527384325 /nfs/dbraw/zinc/38/43/25/527384325.db2.gz KFSXOQKAMXDAAC-CNHKJKLMSA-N -1 0 428.206 3.328 50 30 IGEARM COc1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)[n-]c(=O)c2C#N)cc1 ZINC000002639090 536526258 /nfs/dbraw/zinc/52/62/58/536526258.db2.gz GIVSASMTGAONSF-UHFFFAOYSA-N -1 0 432.505 3.389 50 30 IGEARM CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)S2)cc1 ZINC000009261444 556269265 /nfs/dbraw/zinc/26/92/65/556269265.db2.gz MQTBSOYLTZGNHX-WOJGMQOQSA-N -1 0 428.466 3.449 50 30 IGEARM [O-]C([C@H]1C=C[C@]2(COC(C(F)(F)F)(C(F)(F)F)O2)O1)(C(F)(F)F)C(F)(F)F ZINC000098002621 557012323 /nfs/dbraw/zinc/01/23/23/557012323.db2.gz BSJYDNSPMMFQLY-UHNVWZDZSA-N -1 0 430.141 3.361 50 30 IGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])c(OC)c1 ZINC000018054688 557233786 /nfs/dbraw/zinc/23/37/86/557233786.db2.gz FYVUOMABKFKUCF-LJQANCHMSA-N -1 0 445.855 3.410 50 30 IGEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(=O)[O-])cc3)C2)cc1OC ZINC000018198026 557249969 /nfs/dbraw/zinc/24/99/69/557249969.db2.gz RDOFONSKUBGQBN-AOMKIAJQSA-N -1 0 446.463 3.409 50 30 IGEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102696981 557365089 /nfs/dbraw/zinc/36/50/89/557365089.db2.gz QTWLQYYAUJEGNI-GHNGSUTGSA-N -1 0 440.408 3.228 50 30 IGEARM CCc1ccc(N2[N-]C(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1 ZINC000103422879 557436720 /nfs/dbraw/zinc/43/67/20/557436720.db2.gz YMZQWWYHZIUITF-PDGQHHTCSA-N -1 0 437.459 3.397 50 30 IGEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000008789094 562964151 /nfs/dbraw/zinc/96/41/51/562964151.db2.gz ZUSLTNVVLZIBMU-ZNWBHODBSA-N -1 0 446.540 3.227 50 30 IGEARM C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1C ZINC000016713687 568830455 /nfs/dbraw/zinc/83/04/55/568830455.db2.gz WDAKLEFDEACFDG-UHFFFAOYSA-N -1 0 428.448 3.162 50 30 IGEARM C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000027527780 568863813 /nfs/dbraw/zinc/86/38/13/568863813.db2.gz KHLVKNJLBSQZNB-WJDWOHSUSA-N -1 0 429.270 3.484 50 30 IGEARM C=CCOc1ccc(/C=C2\C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc1OC ZINC000002953359 569432201 /nfs/dbraw/zinc/43/22/01/569432201.db2.gz HQEQWISLJSLFDA-MHWRWJLKSA-N -1 0 429.270 3.484 50 30 IGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009110586 569502237 /nfs/dbraw/zinc/50/22/37/569502237.db2.gz WVBVGWCGUVSEIL-QGZVFWFLSA-N -1 0 430.254 3.420 50 30 IGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009177763 569509676 /nfs/dbraw/zinc/50/96/76/569509676.db2.gz ZIXKAQVGUOOHMX-GROYHEBESA-N -1 0 430.800 3.145 50 30 IGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1O ZINC000009933308 569573718 /nfs/dbraw/zinc/57/37/18/569573718.db2.gz LZXHDGITASCTMV-WQRHYEAKSA-N -1 0 438.505 3.359 50 30 IGEARM CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC(=O)[O-])S2)cc1 ZINC000033311555 521463581 /nfs/dbraw/zinc/46/35/81/521463581.db2.gz HBVXVOPQUNNGLR-BOPFTXTBSA-N -1 0 426.450 3.218 50 30 IGEARM O=C([O-])COc1ccc(Br)cc1CN=Nc1nncc(-c2ccccc2)n1 ZINC000022023403 527617204 /nfs/dbraw/zinc/61/72/04/527617204.db2.gz WVBVIRRWTMFJAK-AWQFTUOYSA-N -1 0 428.246 3.211 50 30 IGEARM COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000001134618 555646533 /nfs/dbraw/zinc/64/65/33/555646533.db2.gz MKTFFFATUVLMLK-FQEVSTJZSA-N -1 0 441.484 3.289 50 30 IGEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000033010336 556658053 /nfs/dbraw/zinc/65/80/53/556658053.db2.gz IPPOEEQWQMUVMS-UHFFFAOYSA-N -1 0 447.470 3.360 50 30 IGEARM O=C([O-])[C@H]1CC(=O)N(CCNc2ccc([N+](=O)[O-])cn2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000018106491 557237217 /nfs/dbraw/zinc/23/72/17/557237217.db2.gz HCLMGCWQCVCDFF-FSXJBPCSSA-N -1 0 449.876 3.162 50 30 IGEARM CC(=O)NCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000101478506 557287765 /nfs/dbraw/zinc/28/77/65/557287765.db2.gz WZDKYLVECSNLKX-GHNGSUTGSA-N -1 0 443.297 3.007 50 30 IGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102804755 557386977 /nfs/dbraw/zinc/38/69/77/557386977.db2.gz AQVDBZIIJZCRKU-NHFXJNLRSA-N -1 0 448.431 3.405 50 30 IGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102798300 557388951 /nfs/dbraw/zinc/38/89/51/557388951.db2.gz XNMQMBMGZPIJFE-GHNGSUTGSA-N -1 0 437.477 3.490 50 30 IGEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1OC ZINC000102860718 557401444 /nfs/dbraw/zinc/40/14/44/557401444.db2.gz OOVKWCYJZZWDPM-HVESIFNPSA-N -1 0 441.440 3.321 50 30 IGEARM Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)c(C)n1-c1ccc(Br)cc1 ZINC000033499000 557402074 /nfs/dbraw/zinc/40/20/74/557402074.db2.gz NKCLVLBBZOEKPB-FULVDIRDSA-N -1 0 449.330 3.253 50 30 IGEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000104066965 557449818 /nfs/dbraw/zinc/44/98/18/557449818.db2.gz FEXSEHXAMOZUDM-GROYHEBESA-N -1 0 441.440 3.408 50 30 IGEARM NS(=O)(=O)c1ccc(C/N=C/c2cc(Br)c([O-])c(Br)c2)cc1 ZINC000001028732 568653457 /nfs/dbraw/zinc/65/34/57/568653457.db2.gz PEJJZQVLHPPZND-QGMBQPNBSA-N -1 0 448.136 3.184 50 30 IGEARM CCOc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000006016477 568740101 /nfs/dbraw/zinc/74/01/01/568740101.db2.gz QCKQJGORDHHCSC-OAHLLOKOSA-N -1 0 429.479 3.487 50 30 IGEARM C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000015508866 568796227 /nfs/dbraw/zinc/79/62/27/568796227.db2.gz WQPGCMKFLOMQTK-UHFFFAOYSA-N -1 0 425.304 3.174 50 30 IGEARM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000006239638 568880657 /nfs/dbraw/zinc/88/06/57/568880657.db2.gz CXJUJNFIVOJWHZ-WOOAAIBNSA-N -1 0 445.855 3.254 50 30 IGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCc3ccccc3)C1=O)O2 ZINC000253414030 569266117 /nfs/dbraw/zinc/26/61/17/569266117.db2.gz WGTYVCUSOFMCSZ-YASZXKAXSA-N -1 0 447.487 3.401 50 30 IGEARM N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000008382727 569289692 /nfs/dbraw/zinc/28/96/92/569289692.db2.gz OVZBRYZVJKWLDP-ZDUSSCGKSA-N -1 0 425.388 3.400 50 30 IGEARM COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217864758 569454225 /nfs/dbraw/zinc/45/42/25/569454225.db2.gz VNWGWENZXDJDJR-HNNXBMFYSA-N -1 0 426.421 3.250 50 30 IGEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000008438522 569464363 /nfs/dbraw/zinc/46/43/63/569464363.db2.gz FNGARSWKHMIAJV-NRFANRHFSA-N -1 0 439.464 3.455 50 30 IGEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])nc3cc(C)ccn3c2=O)cc1OC ZINC000096115971 518615597 /nfs/dbraw/zinc/61/55/97/518615597.db2.gz AJBUKSKTPXHLRL-QGZVFWFLSA-N -1 0 438.480 3.367 50 30 IGEARM CCOc1cc(C(=O)[N-]S(=O)(=O)c2c(C)noc2C)ccc1OCc1ccncc1 ZINC000040153183 520615383 /nfs/dbraw/zinc/61/53/83/520615383.db2.gz WXARLFAEZNRCCD-UHFFFAOYSA-N -1 0 431.470 3.358 50 30 IGEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2cc(OC)c(OC)cc2Br)c(F)c1 ZINC000071808804 523378944 /nfs/dbraw/zinc/37/89/44/523378944.db2.gz WJOQEHOAADILFJ-UHFFFAOYSA-N -1 0 448.266 3.308 50 30 IGEARM [O-]c1c(Br)cc(CN=NC(=S)NC[C@@H]2CCCO2)cc1Br ZINC000013657882 526322718 /nfs/dbraw/zinc/32/27/18/526322718.db2.gz KLNDKKSFSQESDF-CKOTXCHGSA-N -1 0 437.157 3.306 50 30 IGEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccc(F)cc1 ZINC000006507683 556092453 /nfs/dbraw/zinc/09/24/53/556092453.db2.gz YIUFVIZOCOHLIG-TYLRVVQJSA-N -1 0 445.472 3.200 50 30 IGEARM [O-]C([C@@H]1C=C[C@@]2(COC(C(F)(F)F)(C(F)(F)F)O2)O1)(C(F)(F)F)C(F)(F)F ZINC000098002622 557012346 /nfs/dbraw/zinc/01/23/46/557012346.db2.gz BSJYDNSPMMFQLY-CRCLSJGQSA-N -1 0 430.141 3.361 50 30 IGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)s1 ZINC000102666791 557304898 /nfs/dbraw/zinc/30/48/98/557304898.db2.gz FWQNXORLGXICFD-JJWPQVRESA-N -1 0 434.477 3.191 50 30 IGEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])n3ccc(C)cc3nc2=O)cc1OC ZINC000205945715 557367823 /nfs/dbraw/zinc/36/78/23/557367823.db2.gz LJODTQLTZPWCTD-QGZVFWFLSA-N -1 0 438.480 3.367 50 30 IGEARM COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000100260749 557396761 /nfs/dbraw/zinc/39/67/61/557396761.db2.gz RBCYPXNFBDMYBX-CXSMVCKMSA-N -1 0 428.466 3.401 50 30 IGEARM CCc1[n-]n(Cc2ccccc2C)c(=O)c1CCNS(=O)(=O)c1ccc(CC#N)cc1 ZINC000225546187 557739868 /nfs/dbraw/zinc/73/98/68/557739868.db2.gz RVNUPWTWCAVTRC-NRFANRHFSA-N -1 0 438.553 3.154 50 30 IGEARM COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)[O-] ZINC000013153424 562985554 /nfs/dbraw/zinc/98/55/54/562985554.db2.gz DLAYIFQSEOPLJC-IBGZPJMESA-N -1 0 430.844 3.166 50 30 IGEARM C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCC(=O)[O-] ZINC000253501686 569283430 /nfs/dbraw/zinc/28/34/30/569283430.db2.gz RLFOIGCXWCVLEV-JDPJUJRCSA-N -1 0 445.556 3.411 50 30 IGEARM C=CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)[N-]c3cn[nH]c3)c2)cc1OC ZINC000078992491 569321646 /nfs/dbraw/zinc/32/16/46/569321646.db2.gz QIMUWBKQFHWTCH-UHFFFAOYSA-N -1 0 428.470 3.036 50 30 IGEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@H](C)SCC(=O)Nc2ccc(C)cc2)n1 ZINC000009222169 569512689 /nfs/dbraw/zinc/51/26/89/569512689.db2.gz OYYDCAGROUTUOQ-GOEBONIOSA-N -1 0 431.539 3.240 50 30 IGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccn2)cc1F ZINC000013691116 523572720 /nfs/dbraw/zinc/57/27/20/523572720.db2.gz LHFWXRVZFYVJCC-MRXNPFEDSA-N -1 0 426.429 3.172 50 30 IGEARM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000013424154 524909900 /nfs/dbraw/zinc/90/99/00/524909900.db2.gz VUAJKJXOSQYKCZ-FQEVSTJZSA-N -1 0 425.437 3.065 50 30 IGEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2csc(-c3ccsc3)n2)c([N+](=O)[O-])c1 ZINC000040145346 524996834 /nfs/dbraw/zinc/99/68/34/524996834.db2.gz RTAOXYCIBOIPLM-UHFFFAOYSA-N -1 0 425.469 3.482 50 30 IGEARM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012879759 525314875 /nfs/dbraw/zinc/31/48/75/525314875.db2.gz RGGRYYMGMOCEKP-MULHXMNMSA-N -1 0 432.561 3.274 50 30 IGEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)n1 ZINC000009223919 526400602 /nfs/dbraw/zinc/40/06/02/526400602.db2.gz ARYJKQNHLCCFNT-DOMZBBRYSA-N -1 0 435.502 3.071 50 30 IGEARM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)c(Cl)c2)c1=O ZINC000013576767 527109676 /nfs/dbraw/zinc/10/96/76/527109676.db2.gz UPVRNYIUDPKSTA-STZFKDTASA-N -1 0 437.268 3.160 50 30 IGEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccccc1Cl ZINC000006624935 556098816 /nfs/dbraw/zinc/09/88/16/556098816.db2.gz AZMYAXYNUCPYRF-MMXTWKRJSA-N -1 0 447.900 3.324 50 30 IGEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000008743084 556207628 /nfs/dbraw/zinc/20/76/28/556207628.db2.gz LBXCRNHKUYLZRG-SFHVURJKSA-N -1 0 440.408 3.385 50 30 IGEARM COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3cccs3)[n-]c(=O)c2C#N)cc1 ZINC000032882986 556509336 /nfs/dbraw/zinc/50/93/36/556509336.db2.gz OSOHMJGRWXIMIR-LBPRGKRZSA-N -1 0 426.523 3.348 50 30 IGEARM COC(=O)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1 ZINC000016264953 556595410 /nfs/dbraw/zinc/59/54/10/556595410.db2.gz PWPQNKZSOQBJOA-XVURBDKZSA-N -1 0 426.450 3.170 50 30 IGEARM COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000018195747 557247952 /nfs/dbraw/zinc/24/79/52/557247952.db2.gz XSBNEOCAFZWVOC-SFHVURJKSA-N -1 0 448.435 3.353 50 30 IGEARM COc1cc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018197620 557249668 /nfs/dbraw/zinc/24/96/68/557249668.db2.gz AJONZHVWKWGNKI-YPMLDQLKSA-N -1 0 439.453 3.378 50 30 IGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102434228 557322518 /nfs/dbraw/zinc/32/25/18/557322518.db2.gz OTURDENQGARQHN-YDJIHCHBSA-N -1 0 447.447 3.129 50 30 IGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccn2)cc1F ZINC000102735811 557373316 /nfs/dbraw/zinc/37/33/16/557373316.db2.gz YKQMAXICVYCQET-UYTDBDHRSA-N -1 0 426.429 3.016 50 30 IGEARM CCc1[n-]n(Cc2ccccc2C)c(=O)c1CCNS(=O)(=O)c1ccc(CC#N)cc1 ZINC000225546157 557739888 /nfs/dbraw/zinc/73/98/88/557739888.db2.gz RVNUPWTWCAVTRC-OAQYLSRUSA-N -1 0 438.553 3.154 50 30 IGEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000014186284 568825013 /nfs/dbraw/zinc/82/50/13/568825013.db2.gz ZZLUHBAQSJZRHV-UHFFFAOYSA-N -1 0 425.304 3.174 50 30 IGEARM CCOc1cc(/C=N/O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000002129693 569184274 /nfs/dbraw/zinc/18/42/74/569184274.db2.gz IUMMRDLSWMGRRM-VBYICHLGSA-N -1 0 438.480 3.242 50 30 IGEARM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])c(I)c1 ZINC000225694590 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IGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC(C)=O)c(OC)c2)cc1 ZINC000001473629 555701605 /nfs/dbraw/zinc/70/16/05/555701605.db2.gz VDFHIHGZGBPMOH-SRZZPIQSSA-N -1 0 428.470 3.441 50 30 IGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)NC1=O ZINC000016115518 556583888 /nfs/dbraw/zinc/58/38/88/556583888.db2.gz PXJORQUMWIHSDB-HGFPGGDJSA-N -1 0 435.864 3.454 50 30 IGEARM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3C#N)nc2)cc1[N+](=O)[O-] ZINC000032915852 556613219 /nfs/dbraw/zinc/61/32/19/556613219.db2.gz UXTPCEHSHPZICH-UHFFFAOYSA-N -1 0 426.410 3.463 50 30 IGEARM COc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(CCC3=CCCCC3)c2=O)c(OC)c1 ZINC000017015499 556653065 /nfs/dbraw/zinc/65/30/65/556653065.db2.gz SMPLARQGSHZJOF-PKNBQFBNSA-N -1 0 426.469 3.046 50 30 IGEARM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1[O-] ZINC000017094775 556657935 /nfs/dbraw/zinc/65/79/35/556657935.db2.gz KWBFNWNKUPLYET-WFASDCNBSA-N -1 0 426.400 3.452 50 30 IGEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000017102042 556666250 /nfs/dbraw/zinc/66/62/50/556666250.db2.gz RQDHOTFQCARZIG-XJKSGUPXSA-N -1 0 438.436 3.322 50 30 IGEARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)c1 ZINC000017145779 556669950 /nfs/dbraw/zinc/66/99/50/556669950.db2.gz TUNHBLKFHRMTRU-QGOAFFKASA-N -1 0 435.436 3.053 50 30 IGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019883504 556937659 /nfs/dbraw/zinc/93/76/59/556937659.db2.gz REZWJDQTDAKISV-KRWDZBQOSA-N -1 0 430.800 3.301 50 30 IGEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)CCCOc2ccccc2)cc1 ZINC000027563929 557265529 /nfs/dbraw/zinc/26/55/29/557265529.db2.gz VEOXMCZNWXKKNX-UHFFFAOYSA-N -1 0 433.530 3.477 50 30 IGEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000100937611 557279124 /nfs/dbraw/zinc/27/91/24/557279124.db2.gz DXULNUGLJORILD-UHFFFAOYSA-N -1 0 434.477 3.269 50 30 IGEARM CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1ccc(OC)cc1 ZINC000102406879 557301841 /nfs/dbraw/zinc/30/18/41/557301841.db2.gz DJZQYBFNGIGRNO-IJCFDHGGSA-N -1 0 427.482 3.374 50 30 IGEARM COc1ccc(C=NNc2nc(O)c(CC(=O)[O-])s2)cc1OCc1ccc(Cl)cc1 ZINC000008683264 562961922 /nfs/dbraw/zinc/96/19/22/562961922.db2.gz STVUQYNUZOQKKO-MMXTWKRJSA-N -1 0 447.900 3.324 50 30 IGEARM COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000065116007 569107032 /nfs/dbraw/zinc/10/70/32/569107032.db2.gz TUIOYFWIVVVQLG-UHFFFAOYSA-N -1 0 426.454 3.290 50 30 IGEARM C#CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000006973851 569114803 /nfs/dbraw/zinc/11/48/03/569114803.db2.gz YJNZEUKXMWUXSJ-VBKFSLOCSA-N -1 0 439.265 3.436 50 30 IGEARM CCOC(=O)c1cnn(CCC#N)c1[N-]S(=O)(=O)c1ccc(SC(F)(F)F)cc1 ZINC000170617437 569147230 /nfs/dbraw/zinc/14/72/30/569147230.db2.gz DPSHBMCZZZEYES-UHFFFAOYSA-N -1 0 448.448 3.386 50 30 IGEARM CCc1ccc(N2[N-]C(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1 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3.150 50 30 IGEARM N#CN=C(Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccccc2C(=O)[O-])C1=O ZINC000013574846 526428478 /nfs/dbraw/zinc/42/84/78/526428478.db2.gz WBJVHFKTNPWMCO-HNNXBMFYSA-N -1 0 428.857 3.352 50 30 IGEARM O=S(=O)(N=C1CCCCCN1)c1ccc([N-]S(=O)(=O)c2c(F)cccc2F)cc1 ZINC000013040788 527161377 /nfs/dbraw/zinc/16/13/77/527161377.db2.gz PYMIANMSPLBKMO-UHFFFAOYSA-N -1 0 443.497 3.016 50 30 IGEARM O=C([O-])COc1ccc(Br)cc1CN=Nc1nncc(-c2ccccc2)n1 ZINC000015015347 527617238 /nfs/dbraw/zinc/61/72/38/527617238.db2.gz WVBVIRRWTMFJAK-UKWGHVSLSA-N -1 0 428.246 3.211 50 30 IGEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1cccc(Cl)c1 ZINC000013896416 556329634 /nfs/dbraw/zinc/32/96/34/556329634.db2.gz GZWPZEFQPQNJDX-KQFRHJRUSA-N -1 0 447.900 3.324 50 30 IGEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2nnc3c4cc(Br)ccc4[nH]c3n2)c1 ZINC000016511588 556612989 /nfs/dbraw/zinc/61/29/89/556612989.db2.gz VFULVKGLRRYEBX-CNHKJKLMSA-N -1 0 428.206 3.328 50 30 IGEARM 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IGEARM COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c1OCc1ccccc1Cl ZINC000008722309 569471840 /nfs/dbraw/zinc/47/18/40/569471840.db2.gz CBZYPRFDLJDZBN-YJCKXXIQSA-N -1 0 447.900 3.324 50 30 IGEARM O=C([O-])CN1C(=O)/C(=C2\S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)c2ccccc21 ZINC000008763303 569474432 /nfs/dbraw/zinc/47/44/32/569474432.db2.gz VQOCARISTJXBNL-NXVVXOECSA-N -1 0 447.394 3.398 50 30 IGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)s1 ZINC000009243248 569514823 /nfs/dbraw/zinc/51/48/23/569514823.db2.gz YDDDHSOVIGYXAF-ZMZPIMSZSA-N -1 0 434.477 3.348 50 30 IGEARM CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])c(OC)c2)cc1 ZINC000013039603 520790309 /nfs/dbraw/zinc/79/03/09/520790309.db2.gz MGZNZEVZYHPFAD-WUXMJOGZSA-N -1 0 447.509 3.085 50 30 IGEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000008744057 526953069 /nfs/dbraw/zinc/95/30/69/526953069.db2.gz RSTZUWNORQNJEP-YDJIHCHBSA-N -1 0 426.900 3.094 50 30 IGEARM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1[O-] ZINC000017094777 556657960 /nfs/dbraw/zinc/65/79/60/556657960.db2.gz KWBFNWNKUPLYET-DOMZBBRYSA-N -1 0 426.400 3.452 50 30 IGEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)Cc4cccs4)ccc3n2)CC1 ZINC000033010394 556658116 /nfs/dbraw/zinc/65/81/16/556658116.db2.gz RZQCEFFJDHTDLK-UHFFFAOYSA-N -1 0 449.536 3.211 50 30 IGEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000017102045 556666599 /nfs/dbraw/zinc/66/65/99/556666599.db2.gz RQDHOTFQCARZIG-BBRMVZONSA-N -1 0 438.436 3.322 50 30 IGEARM COc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(CCC3=CCCCC3)c2=O)cc1OC ZINC000101257938 557264940 /nfs/dbraw/zinc/26/49/40/557264940.db2.gz RIEWGPJXYCMPGP-CSKARUKUSA-N -1 0 426.469 3.046 50 30 IGEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1OC ZINC000013116437 562984506 /nfs/dbraw/zinc/98/45/06/562984506.db2.gz MGIYTZWSQVRRQJ-JHGXHUTESA-N -1 0 427.482 3.374 50 30 IGEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034767431 568867238 /nfs/dbraw/zinc/86/72/38/568867238.db2.gz DIWNJKHJXKOVAS-UHFFFAOYSA-N -1 0 434.496 3.457 50 30 IGEARM C=CC/N=c1\sc(CC(=O)Nc2ccccc2C)c([O-])n1S(=O)(=O)c1ccccc1 ZINC000003327419 569211913 /nfs/dbraw/zinc/21/19/13/569211913.db2.gz SGYZFPFTRSDZOG-ZREAOVPFSA-N -1 0 443.550 3.199 50 30 IGEARM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C#N)cc2)C1 ZINC000095977812 569377715 /nfs/dbraw/zinc/37/77/15/569377715.db2.gz OKOCTARLYBYCRT-HZPDHXFCSA-N -1 0 433.555 3.026 50 30 IGEARM CN1C(=O)COc2ccc(C(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)cc21 ZINC000008844185 132295869 /nfs/dbraw/zinc/29/58/69/132295869.db2.gz IYFGCSVHJHGWOA-UHFFFAOYSA-N -1 0 432.461 3.051 50 30 IGEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(=O)[O-])cc3)C2)cc1OC ZINC000018198023 525233009 /nfs/dbraw/zinc/23/30/09/525233009.db2.gz RDOFONSKUBGQBN-KSFYIVLOSA-N -1 0 446.463 3.409 50 30 IGEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc2c(c1)OCCO2 ZINC000102804265 526955037 /nfs/dbraw/zinc/95/50/37/526955037.db2.gz MTXYWMRRUNRKCX-MOBKVPTQSA-N -1 0 428.444 3.475 50 30 IGEARM O=C([O-])COc1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000012348039 527618998 /nfs/dbraw/zinc/61/89/98/527618998.db2.gz MEAFCJLUBBFKGC-FQEVSTJZSA-N -1 0 431.448 3.194 50 30 IGEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)nc(OC)n1 ZINC000006395331 556086644 /nfs/dbraw/zinc/08/66/44/556086644.db2.gz HHMQPBVGMXTUKM-MDZDMXLPSA-N -1 0 446.510 3.165 50 30 IGEARM CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000013914335 556331963 /nfs/dbraw/zinc/33/19/63/556331963.db2.gz NKDGIMCAGDYADT-YBEGLDIGSA-N -1 0 443.437 3.377 50 30 IGEARM CCOc1ccc(/N=C2\S[C@H](C(=O)[O-])CC(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000018089769 557235020 /nfs/dbraw/zinc/23/50/20/557235020.db2.gz FXSPZFMYWATPQX-ZREAOVPFSA-N -1 0 428.466 3.420 50 30 IGEARM CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/[O-] ZINC000104156059 557321302 /nfs/dbraw/zinc/32/13/02/557321302.db2.gz IPXQNRMKLDNYPN-HTXNQAPBSA-N -1 0 429.345 3.100 50 30 IGEARM Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c(C)n1-c1ccc(Br)cc1 ZINC000033498996 557336497 /nfs/dbraw/zinc/33/64/97/557336497.db2.gz NKCLVLBBZOEKPB-UPWAIKHBSA-N -1 0 449.330 3.253 50 30 IGEARM C=CCc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)c(OC)c1 ZINC000001168638 568675681 /nfs/dbraw/zinc/67/56/81/568675681.db2.gz BILLHLCFOCGISO-UHFFFAOYSA-N -1 0 445.475 3.207 50 30 IGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](C)c3ccccn3)C1=O)O2 ZINC000263586168 568759321 /nfs/dbraw/zinc/75/93/21/568759321.db2.gz QUYLLNHFDSAZOC-KWFJLWASSA-N -1 0 448.475 3.314 50 30 IGEARM COc1ccc(CCN2C(=O)C[C@@H](C(=O)[O-])SC2=Nc2ccc(F)cc2)cc1OC ZINC000252621594 569201636 /nfs/dbraw/zinc/20/16/36/569201636.db2.gz NCHFQAALTZRHFH-SFHVURJKSA-N -1 0 432.473 3.492 50 30 IGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019884351 569331668 /nfs/dbraw/zinc/33/16/68/569331668.db2.gz PTVCEAZOJONSPS-KRWDZBQOSA-N -1 0 430.800 3.301 50 30 IGEARM C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C#N)cc2)C1 ZINC000095977811 569377786 /nfs/dbraw/zinc/37/77/86/569377786.db2.gz OKOCTARLYBYCRT-HOTGVXAUSA-N -1 0 433.555 3.026 50 30 IGEARM CN(C1CCCCC1)S(=O)(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000096997101 569402771 /nfs/dbraw/zinc/40/27/71/569402771.db2.gz VOPYJWSWBPAXBR-UHFFFAOYSA-N -1 0 433.555 3.312 50 30 IGEARM COC(=O)c1ccc(COc2c(C=Nn3c(=S)[n-]nc3C(F)F)cccc2OC)o1 ZINC000002793173 569421960 /nfs/dbraw/zinc/42/19/60/569421960.db2.gz OLPOVKZGLQGZHG-ODCIPOBUSA-N -1 0 438.412 3.354 50 30 IGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000008438521 569464333 /nfs/dbraw/zinc/46/43/33/569464333.db2.gz FNGARSWKHMIAJV-OAQYLSRUSA-N -1 0 439.464 3.455 50 30 IGEARM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000008926774 569487285 /nfs/dbraw/zinc/48/72/85/569487285.db2.gz ZYIZLPZQKOHULQ-IBGZPJMESA-N -1 0 441.411 3.055 50 30 IGEARM COc1ccc(-c2nc(N(C)Cc3ccccc3N3CCOCC3)[n-]c(=O)c2C#N)cc1 ZINC000040122669 569489644 /nfs/dbraw/zinc/48/96/44/569489644.db2.gz GGBISMNYWKFIEV-UHFFFAOYSA-N -1 0 431.496 3.202 50 30 IGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OCC)c1O ZINC000022228559 519126471 /nfs/dbraw/zinc/12/64/71/519126471.db2.gz IKCODDYUPQOMOE-RVDMUPIBSA-N -1 0 426.469 3.490 50 30 IGEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C(N)=O)cc4)c3=O)n2)cc1 ZINC000100005438 523164764 /nfs/dbraw/zinc/16/47/64/523164764.db2.gz SPEGZYGWJMNBEE-BWAHOGKJSA-N -1 0 434.481 3.108 50 30 IGEARM COc1ccc(CCN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2cccc(F)c2)cc1OC ZINC000013551674 523944312 /nfs/dbraw/zinc/94/43/12/523944312.db2.gz HNQUDNSXQIATOS-NKWDDMGQSA-N -1 0 432.473 3.492 50 30 IGEARM Cn1cc(S(=O)(=O)[N-]c2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)cc1C(N)=O ZINC000013007390 527291098 /nfs/dbraw/zinc/29/10/98/527291098.db2.gz RNZGLROWDDZXCZ-QGZVFWFLSA-N -1 0 428.901 3.234 50 30 IGEARM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccncc2)cc(OC)c1OC ZINC000018198583 557250445 /nfs/dbraw/zinc/25/04/45/557250445.db2.gz QGNRJRTYUAOBNI-DJJJIMSYSA-N -1 0 448.479 3.494 50 30 IGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2)s1 ZINC000102567952 557303859 /nfs/dbraw/zinc/30/38/59/557303859.db2.gz WACJXJUFNOIHKA-SELCWUDQSA-N -1 0 435.461 3.244 50 30 IGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000102506541 557339917 /nfs/dbraw/zinc/33/99/17/557339917.db2.gz HINRFFURXDCSFR-JBCNATCCSA-N -1 0 439.464 3.299 50 30 IGEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1 ZINC000102740844 557376008 /nfs/dbraw/zinc/37/60/08/557376008.db2.gz YJHNPBZGKNVZOW-IBOXJLQUSA-N -1 0 426.429 3.016 50 30 IGEARM COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2C)cc1 ZINC000100260523 557396762 /nfs/dbraw/zinc/39/67/62/557396762.db2.gz OQVZEGFLLRONGP-QDGHFPKDSA-N -1 0 426.450 3.170 50 30 IGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102886959 557409405 /nfs/dbraw/zinc/40/94/05/557409405.db2.gz MZYCRTPHYHXYAD-MRJHHRETSA-N -1 0 425.481 3.495 50 30 IGEARM O=C([N-]c1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100480197 557409541 /nfs/dbraw/zinc/40/95/41/557409541.db2.gz IBAZZWZBXKAYME-GIDUJCDVSA-N -1 0 449.386 3.327 50 30 IGEARM COCCCN1C(=O)C(=O)C(=C([O-])c2cc3ccccc3o2)[C@@]12C(=O)N(C)c1ccccc12 ZINC000102896961 557411094 /nfs/dbraw/zinc/41/10/94/557411094.db2.gz NVMLOAXZUYEHEM-BAVOEBSPSA-N -1 0 446.459 3.022 50 30 IGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1 ZINC000015799588 557463995 /nfs/dbraw/zinc/46/39/95/557463995.db2.gz IIGYSUHTZWGBAY-XNTDXEJSSA-N -1 0 440.839 3.036 50 30 IGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000002972456 557668789 /nfs/dbraw/zinc/66/87/89/557668789.db2.gz VSPGWATWMZHGEA-ATVHPVEESA-N -1 0 441.306 3.292 50 30 IGEARM CCOc1nc(NC(=O)[N-]S(=O)(=O)Oc2cccc(Cl)c2)nc(-c2ccccc2)n1 ZINC000003624641 562936802 /nfs/dbraw/zinc/93/68/02/562936802.db2.gz VCTZEOWJMGIAEG-UHFFFAOYSA-N -1 0 449.876 3.050 50 30 IGEARM CCOc1nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2Cl)nc(-c2ccccc2)n1 ZINC000003624302 562936864 /nfs/dbraw/zinc/93/68/64/562936864.db2.gz FRJYUUDTHWBANP-UHFFFAOYSA-N -1 0 449.876 3.050 50 30 IGEARM N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000032072369 568776506 /nfs/dbraw/zinc/77/65/06/568776506.db2.gz KQQNMKNWEDTYBC-GOSISDBHSA-N -1 0 440.301 3.145 50 30 IGEARM COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000065116017 569107151 /nfs/dbraw/zinc/10/71/51/569107151.db2.gz XHRYTMHBNGCKRV-UHFFFAOYSA-N -1 0 426.454 3.290 50 30 IGEARM 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CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)CC1 ZINC000020649314 523907156 /nfs/dbraw/zinc/90/71/56/523907156.db2.gz ICJCYMABEODEGR-JMIUGGIZSA-N -1 0 442.899 3.276 50 30 IGEARM Cc1c(Cl)cc(S(=O)(=O)[N-]C(=O)CCCNC(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000040145344 525747558 /nfs/dbraw/zinc/74/75/58/525747558.db2.gz RXPZWSFLCMYJBY-UHFFFAOYSA-N -1 0 439.877 3.412 50 30 IGEARM [O-]c1c(Cl)cc(Br)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000012590739 526325095 /nfs/dbraw/zinc/32/50/95/526325095.db2.gz BFQFMABDPKBSAY-IFRROFPPSA-N -1 0 430.665 3.020 50 30 IGEARM [O-]c1c(I)cc(I)cc1/C=N/CC1CC1 ZINC000012367868 526330839 /nfs/dbraw/zinc/33/08/39/526330839.db2.gz LGCLXMQLBRRWBI-MKMNVTDBSA-N -1 0 427.023 3.430 50 30 IGEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000013654880 527122728 /nfs/dbraw/zinc/12/27/28/527122728.db2.gz YFBPLJSLLYGRGI-OCKHKDLRSA-N -1 0 429.856 3.361 50 30 IGEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1c(Cl)cccc1Cl ZINC000020533227 527123078 /nfs/dbraw/zinc/12/30/78/527123078.db2.gz UTHWVSOVXWJUNS-NDENLUEZSA-N -1 0 449.334 3.425 50 30 IGEARM COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)[O-] ZINC000008682798 556199527 /nfs/dbraw/zinc/19/95/27/556199527.db2.gz DFZNAXDDLAEYDI-IBGZPJMESA-N -1 0 446.912 3.331 50 30 IGEARM CCCOC(=O)c1cc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])ccc1N1CCOCC1 ZINC000098087267 557123898 /nfs/dbraw/zinc/12/38/98/557123898.db2.gz RCHCGFCUVXHREZ-OEAKJJBVSA-N -1 0 443.456 3.463 50 30 IGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000002943966 557690602 /nfs/dbraw/zinc/69/06/02/557690602.db2.gz URJPKVANEXCWNW-SFQUDFHCSA-N -1 0 439.265 3.436 50 30 IGEARM C=CCOc1ccc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccccc3)C2=O)cc1 ZINC000013786714 563007037 /nfs/dbraw/zinc/00/70/37/563007037.db2.gz AEYXRTQKCPUBHL-LGMDPLHJSA-N -1 0 432.548 3.346 50 30 IGEARM COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000104222178 568622419 /nfs/dbraw/zinc/62/24/19/568622419.db2.gz OMWHOGXNAGTTMD-UYTDBDHRSA-N -1 0 427.413 3.018 50 30 IGEARM COc1ccc(-c2csc(C3=C(N)N(c4cccc(C(=O)[O-])c4)CC3=O)n2)cc1OC ZINC000002726108 569418601 /nfs/dbraw/zinc/41/86/01/569418601.db2.gz MPGDZWKCBPEWTJ-UHFFFAOYSA-N -1 0 437.477 3.242 50 30 IGEARM COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217752946 569452766 /nfs/dbraw/zinc/45/27/66/569452766.db2.gz OBKSIEXKDCPROR-OAHLLOKOSA-N -1 0 426.421 3.250 50 30 IGEARM COc1ccc(-c2nc(SCC(=O)NCCc3ccccc3C)[n-]c(=O)c2C#N)cc1 ZINC000031610226 569456856 /nfs/dbraw/zinc/45/68/56/569456856.db2.gz XPYYRPOTBYYERE-UHFFFAOYSA-N -1 0 434.521 3.077 50 30 IGEARM O=C([O-])COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1 ZINC000008695521 569470199 /nfs/dbraw/zinc/47/01/99/569470199.db2.gz OJCSQXHLHADRFW-OEAKJJBVSA-N -1 0 433.472 3.125 50 30 IGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000009353430 569524979 /nfs/dbraw/zinc/52/49/79/569524979.db2.gz YKJNMESZUNJTKK-GHNGSUTGSA-N -1 0 428.372 3.020 50 30 IGEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])nc3ccc(C)cn3c2=O)cc1OC ZINC000096115623 518614846 /nfs/dbraw/zinc/61/48/46/518614846.db2.gz DUZURTDWBQWKGZ-QGZVFWFLSA-N -1 0 438.480 3.367 50 30 IGEARM CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)[N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000040162370 520792712 /nfs/dbraw/zinc/79/27/12/520792712.db2.gz QLPLXHDAMQNWRG-UHFFFAOYSA-N -1 0 438.571 3.336 50 30 IGEARM CCc1ccccc1-n1cnnc1SCC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000040129691 521805396 /nfs/dbraw/zinc/80/53/96/521805396.db2.gz UCMFWKDAGXBDME-UHFFFAOYSA-N -1 0 447.498 3.175 50 30 IGEARM COCCCN1C(=O)C(=O)C(=C([O-])c2cc3ccccc3o2)[C@]12C(=O)N(C)c1ccccc12 ZINC000102896964 523272835 /nfs/dbraw/zinc/27/28/35/523272835.db2.gz NVMLOAXZUYEHEM-IFDPLDCXSA-N -1 0 446.459 3.022 50 30 IGEARM N#CN=C(Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000113563537 526428744 /nfs/dbraw/zinc/42/87/44/526428744.db2.gz ABBWBLCUUPGWBX-OAHLLOKOSA-N -1 0 428.857 3.352 50 30 IGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)cc1 ZINC000000795725 555557964 /nfs/dbraw/zinc/55/79/64/555557964.db2.gz VDVRWWNRWDKOON-ZDUSSCGKSA-N -1 0 426.454 3.006 50 30 IGEARM CCOc1ccc2nc(NC(=O)C([O-])=C(c3cnc4ccccc4n3)[N+](=O)[O-])sc2c1 ZINC000001630999 555707055 /nfs/dbraw/zinc/70/70/55/555707055.db2.gz DLUKXIDVIYRRFN-KRWDZBQOSA-N -1 0 437.437 3.164 50 30 IGEARM COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(=NC(=O)OC)[N-]C(=O)OC ZINC000004215999 555976746 /nfs/dbraw/zinc/97/67/46/555976746.db2.gz HMCCXLBXIJMERM-UHFFFAOYSA-N -1 0 446.485 3.327 50 30 in-man IGEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000018193490 557247044 /nfs/dbraw/zinc/24/70/44/557247044.db2.gz QLTQXCJVZMPJBK-IBGZPJMESA-N -1 0 445.855 3.410 50 30 IGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccccc3O)C1=O)O2 ZINC000604404211 557247009 /nfs/dbraw/zinc/24/70/09/557247009.db2.gz LKPWCJDOOGQHSZ-OBZJUVQRSA-N -1 0 435.432 3.386 50 30 IGEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102876406 557395557 /nfs/dbraw/zinc/39/55/57/557395557.db2.gz SKYXJPJJCNECOO-YDJIHCHBSA-N -1 0 426.900 3.094 50 30 IGEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000001129455 568661498 /nfs/dbraw/zinc/66/14/98/568661498.db2.gz UWJVYTPJQHITBE-UHFFFAOYSA-N -1 0 426.856 3.406 50 30 IGEARM CCOc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000006016479 568740030 /nfs/dbraw/zinc/74/00/30/568740030.db2.gz QCKQJGORDHHCSC-HNNXBMFYSA-N -1 0 429.479 3.487 50 30 IGEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1OC ZINC000252620547 569199322 /nfs/dbraw/zinc/19/93/22/569199322.db2.gz MGIYTZWSQVRRQJ-QGZVFWFLSA-N -1 0 427.482 3.374 50 30 IGEARM COc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252626555 569203324 /nfs/dbraw/zinc/20/33/24/569203324.db2.gz RBCYPXNFBDMYBX-QDZAYQOHSA-N -1 0 428.466 3.401 50 30 IGEARM C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)SC1=Nc1nccs1 ZINC000252640188 569208504 /nfs/dbraw/zinc/20/85/04/569208504.db2.gz YQUHCGWKRKBELK-QIRDASDESA-N -1 0 431.495 3.405 50 30 IGEARM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000008739854 569290172 /nfs/dbraw/zinc/29/01/72/569290172.db2.gz CZDOPTHGZSNHFF-VQHVLOKHSA-N -1 0 434.408 3.403 50 30 IGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019904657 569331896 /nfs/dbraw/zinc/33/18/96/569331896.db2.gz UWQXFUDIOHFJCB-GOSISDBHSA-N -1 0 429.812 3.122 50 30 IGEARM COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000020082949 569333859 /nfs/dbraw/zinc/33/38/59/569333859.db2.gz RHKVDFHYAOXOCH-IBGZPJMESA-N -1 0 445.855 3.497 50 30 IGEARM N#Cc1cc2c(cc1[N-]S(=O)(=O)c1csc(C(=O)Nc3ccccc3)c1)OCO2 ZINC000002504169 569406259 /nfs/dbraw/zinc/40/62/59/569406259.db2.gz MFSVMRVQMQDFER-UHFFFAOYSA-N -1 0 427.463 3.402 50 30 IGEARM C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000002799553 569422241 /nfs/dbraw/zinc/42/22/41/569422241.db2.gz BKRRMMPORPNWFG-GHXNOFRVSA-N -1 0 444.328 3.308 50 30 IGEARM Cc1csc(C(C#N)=C([O-])COC(=O)[C@H](C)SCC(=O)Nc2ccc(C)cc2)n1 ZINC000009222171 569512682 /nfs/dbraw/zinc/51/26/82/569512682.db2.gz OYYDCAGROUTUOQ-HOCLYGCPSA-N -1 0 431.539 3.240 50 30 IGEARM C#CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Br)ccc1OCC ZINC000009224140 569513106 /nfs/dbraw/zinc/51/31/06/569513106.db2.gz ARTSBOCSQPXVFS-UHFFFAOYSA-N -1 0 437.315 3.012 50 30 IGEARM CCOc1ccc(-n2c(=O)[nH]c([O-])c(C(=O)C=Cc3ccc(N(CC)CC)cc3)c2=O)cc1 ZINC000009383276 569528402 /nfs/dbraw/zinc/52/84/02/569528402.db2.gz SPMRYQDYZRHBOB-CXUHLZMHSA-N -1 0 449.507 3.372 50 30 IGEARM CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3cccc(C#N)c3)c2)on1 ZINC000009637772 569554854 /nfs/dbraw/zinc/55/48/54/569554854.db2.gz DJWDIPHLYUVLGZ-UHFFFAOYSA-N -1 0 427.438 3.199 50 30 IGEARM CCO[C@H]1C2C(=O)C(=C(C)COC(C)=O)C(=O)C(=O)C2[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000095913328 291355660 /nfs/dbraw/zinc/35/56/60/291355660.db2.gz LOWYEKXVYIFGTR-RQLKNSSVSA-N -1 0 434.529 3.058 50 30 biogenic,in-vitro IGEARM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000009259784 519124221 /nfs/dbraw/zinc/12/42/21/519124221.db2.gz CNSXEOHDEYJYSU-VCHYOVAHSA-N -1 0 440.427 3.119 50 30 IGEARM CC(C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000082063246 519808965 /nfs/dbraw/zinc/80/89/65/519808965.db2.gz MKGAFIGIUOMEDF-BZSNNMDCSA-N -1 0 430.505 3.133 50 30 IGEARM COc1cc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc(OC)c1Br ZINC000058402929 521922484 /nfs/dbraw/zinc/92/24/84/521922484.db2.gz ZSMJUNYRDQNHNH-UHFFFAOYSA-N -1 0 439.287 3.173 50 30 IGEARM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])c1 ZINC000013382046 524890783 /nfs/dbraw/zinc/89/07/83/524890783.db2.gz LRILCILPRNTIFL-HXUWFJFHSA-N -1 0 425.437 3.147 50 30 IGEARM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])c1 ZINC000013382045 524911682 /nfs/dbraw/zinc/91/16/82/524911682.db2.gz LRILCILPRNTIFL-FQEVSTJZSA-N -1 0 425.437 3.147 50 30 IGEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000013382047 525223831 /nfs/dbraw/zinc/22/38/31/525223831.db2.gz UHMSXGDSFMQVAN-HXUWFJFHSA-N -1 0 425.437 3.147 50 30 IGEARM NC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)CSCc2ccccc2Cl)cc1 ZINC000058026820 526940029 /nfs/dbraw/zinc/94/00/29/526940029.db2.gz WAVNLSRYIMYHQY-UHFFFAOYSA-N -1 0 427.935 3.087 50 30 IGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000013617152 527584466 /nfs/dbraw/zinc/58/44/66/527584466.db2.gz DAGRLWQZNGJLPE-GOSISDBHSA-N -1 0 428.372 3.177 50 30 IGEARM CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)[O-])S2)cc1 ZINC000008399715 556165684 /nfs/dbraw/zinc/16/56/84/556165684.db2.gz HBVXVOPQUNNGLR-GZTJUZNOSA-N -1 0 426.450 3.218 50 30 IGEARM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2COc2ccccc2)cc1 ZINC000252599404 556692245 /nfs/dbraw/zinc/69/22/45/556692245.db2.gz DIMCFYCVDIHDGT-UHFFFAOYSA-N -1 0 429.432 3.321 50 30 IGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(I)cc1 ZINC000100006066 557236899 /nfs/dbraw/zinc/23/68/99/557236899.db2.gz ROLDOORCWVVBMW-XDJHFCHBSA-N -1 0 449.208 3.390 50 30 IGEARM N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033010398 557320885 /nfs/dbraw/zinc/32/08/85/557320885.db2.gz VIDBCYFVBYEIGH-UHFFFAOYSA-N -1 0 429.480 3.221 50 30 IGEARM CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)[n-]c1=O ZINC000008763060 562964020 /nfs/dbraw/zinc/96/40/20/562964020.db2.gz RDASNEXWIRCFSI-UHFFFAOYSA-N -1 0 428.495 3.108 50 30 IGEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2nnc(C(F)(F)F)s2)nc1-c1ccccc1 ZINC000018240390 563022360 /nfs/dbraw/zinc/02/23/60/563022360.db2.gz CQEQGGXCAPZJAB-UHFFFAOYSA-N -1 0 438.416 3.322 50 30 IGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)c3ccccn3)C1=O)O2 ZINC000263586169 568759257 /nfs/dbraw/zinc/75/92/57/568759257.db2.gz QUYLLNHFDSAZOC-WPUMQWLHSA-N -1 0 448.475 3.314 50 30 IGEARM COC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc(C)cc2)c(F)cc1Br ZINC000084148625 568795225 /nfs/dbraw/zinc/79/52/25/568795225.db2.gz NWVLPMGVDQSYSN-UHFFFAOYSA-N -1 0 430.251 3.377 50 30 IGEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252517791 569189276 /nfs/dbraw/zinc/18/92/76/569189276.db2.gz RGGRYYMGMOCEKP-IESLWVMGSA-N -1 0 432.561 3.274 50 30 IGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3ccccc3)C1=O)O2 ZINC000253414029 569266129 /nfs/dbraw/zinc/26/61/29/569266129.db2.gz WGTYVCUSOFMCSZ-DPYYHXFJSA-N -1 0 447.487 3.401 50 30 IGEARM CN1c2ccccc2S/C1=C1\SC(=Nc2nnn[n-]2)N(CCc2ccccc2)C1=O ZINC000004089398 569458769 /nfs/dbraw/zinc/45/87/69/569458769.db2.gz PHAIEPVFOUWINR-YJMJMZFLSA-N -1 0 435.538 3.417 50 30 IGEARM COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000008438520 569464315 /nfs/dbraw/zinc/46/43/15/569464315.db2.gz NRQKLKBTAGRHEI-FQEVSTJZSA-N -1 0 425.437 3.152 50 30 IGEARM COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])ccc1O ZINC000008438519 569464348 /nfs/dbraw/zinc/46/43/48/569464348.db2.gz NRQKLKBTAGRHEI-HXUWFJFHSA-N -1 0 425.437 3.152 50 30 IGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccs2)s1 ZINC000008845840 569478943 /nfs/dbraw/zinc/47/89/43/569478943.db2.gz QBCJJILILSZGKL-INIZCTEOSA-N -1 0 441.490 3.462 50 30 IGEARM C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1)c1ccc(Cl)cc1 ZINC000009088311 569500809 /nfs/dbraw/zinc/50/08/09/569500809.db2.gz KQYUIQYFSKEKQW-JKHIYUEESA-N -1 0 444.900 3.379 50 30 IGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020504088 523719530 /nfs/dbraw/zinc/71/95/30/523719530.db2.gz WNGWYKIPBVCENQ-HMAPJEAMSA-N -1 0 443.496 3.120 50 30 IGEARM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000013424155 524892098 /nfs/dbraw/zinc/89/20/98/524892098.db2.gz VUAJKJXOSQYKCZ-HXUWFJFHSA-N -1 0 425.437 3.065 50 30 IGEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1=O ZINC000012376577 527110262 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Nc1[n-]n(C(=O)c2ccccc2)c(=NC(=O)c2ccccc2)c1N=Nc1ccc(F)cc1 ZINC000016949182 557158441 /nfs/dbraw/zinc/15/84/41/557158441.db2.gz WAQBTUINTFZBKB-SCVFSPNZSA-N -1 0 428.427 3.470 50 30 IGEARM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)cc2Cl)c1=O ZINC000100507723 557411320 /nfs/dbraw/zinc/41/13/20/557411320.db2.gz BDJITWBOUMJCIR-KGENOOAVSA-N -1 0 437.268 3.160 50 30 IGEARM COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)[O-])c2)cc1[N+](=O)[O-] ZINC000003356858 562934751 /nfs/dbraw/zinc/93/47/51/562934751.db2.gz WWVXMUABZKQEKB-UHFFFAOYSA-N -1 0 435.396 3.331 50 30 IGEARM O=C([N-]S(=O)(=O)c1ccc(F)c(F)c1)c1cc(I)ccc1F ZINC000084350971 568797244 /nfs/dbraw/zinc/79/72/44/568797244.db2.gz ATVXASWTMIXSOA-UHFFFAOYSA-N -1 0 441.168 3.402 50 30 IGEARM C=CCn1c(SCC(=O)NCc2ccc(C(=O)[O-])cc2)nnc1-c1ccccc1F ZINC000016046024 568829118 /nfs/dbraw/zinc/82/91/18/568829118.db2.gz PIDQDVWQNFUWRA-UHFFFAOYSA-N -1 0 426.473 3.377 50 30 IGEARM C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252517793 569189352 /nfs/dbraw/zinc/18/93/52/569189352.db2.gz RGGRYYMGMOCEKP-TZTZHNMYSA-N -1 0 432.561 3.274 50 30 IGEARM COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000020029656 569332429 /nfs/dbraw/zinc/33/24/29/569332429.db2.gz HHULAEIXIAWCMI-LJQANCHMSA-N -1 0 440.408 3.047 50 30 IGEARM COC(=O)/C(=N\[N-]c1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000031906015 569458354 /nfs/dbraw/zinc/45/83/54/569458354.db2.gz JBNLVGHQOOHTRT-OQKWZONESA-N -1 0 442.457 3.090 50 30 IGEARM CCN(CC)c1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(CCc3ccccc3)c2=O)cc1 ZINC000009235241 569514078 /nfs/dbraw/zinc/51/40/78/569514078.db2.gz SXJRCWXORBRSOF-NTCAYCPXSA-N -1 0 433.508 3.227 50 30 IGEARM Cc1csc(C(C#N)=C([O-])COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)n1 ZINC000009255546 569516601 /nfs/dbraw/zinc/51/66/01/569516601.db2.gz FUKHVJRZRGUSEX-AWEZNQCLSA-N -1 0 437.930 3.196 50 30 IGEARM Cc1csc(C(C#N)=C([O-])COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)n1 ZINC000009255548 569516602 /nfs/dbraw/zinc/51/66/02/569516602.db2.gz FUKHVJRZRGUSEX-CQSZACIVSA-N -1 0 437.930 3.196 50 30 IGEARM