smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCC(=O)NC1=C([O-])C(=O)c2ccccc2C1=O ZINC000104106080 519986779 /nfs/dbraw/zinc/98/67/79/519986779.db2.gz IKHHWSJNVMTQHE-UHFFFAOYSA-N -1 1 385.504 5.262 40 30 GKEBMM CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/[O-])cc2)cc1 ZINC000059663657 520022386 /nfs/dbraw/zinc/02/23/86/520022386.db2.gz KOZFANVMPJYGDK-NCELDCMTSA-N -1 1 397.515 6.233 40 30 GKEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Cl)c([O-])c(Cl)c1 ZINC000409074080 534880136 /nfs/dbraw/zinc/88/01/36/534880136.db2.gz XRRUWDYTBPDNBP-CGOBSMCZSA-N -1 1 394.136 5.072 40 30 GKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(NC(=O)c3ccco3)cc2)c1 ZINC000016267123 526152695 /nfs/dbraw/zinc/15/26/95/526152695.db2.gz ZQXZREMFXABYFQ-SRZZPIQSSA-N -1 1 399.244 5.059 40 30 GKEBMM CCCCCCCCCCCCCCCC1=C([O-])C(=O)c2ccccc2C1=O ZINC000043328149 570627488 /nfs/dbraw/zinc/62/74/88/570627488.db2.gz PLJIPVAIZHEILC-UHFFFAOYSA-N -1 1 384.560 7.359 40 30 GKEBMM O=C1C=CC(=[NH+][N-]c2cccc(Cl)c2)C=C1C=Nc1cc(Cl)ccc1[O-] ZINC000004596668 570631301 /nfs/dbraw/zinc/63/13/01/570631301.db2.gz ROVWWTOOFWGQGV-YRDALPOASA-N -1 1 386.238 6.571 40 30 GKEBMM [O-]/N=C/c1ccccc1OCc1nc2ccccc2nc1-c1ccc(Cl)cc1 ZINC000016449072 570925027 /nfs/dbraw/zinc/92/50/27/570925027.db2.gz MIEQCILXORJOSQ-ZMOGYAJESA-N -1 1 389.842 5.337 40 30 GKEBMM Cc1cc(/C=N\c2ccc(Cl)cc2[O-])c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000408965844 231137014 /nfs/dbraw/zinc/13/70/14/231137014.db2.gz JAGPQLVLJQOGEY-QFEZKATASA-N -1 1 380.919 6.501 40 30 GKEBMM [O-]c1ccc(Cl)cc1/C=N\c1ccccc1/N=C\c1cc(Cl)ccc1O ZINC000004530076 204051272 /nfs/dbraw/zinc/05/12/72/204051272.db2.gz CSIRXWCKACJTAW-CBSQCECLSA-N -1 1 385.250 5.906 40 30 GKEBMM CCCCCCCCCCc1c(C)nc(N2CCc3ccccc3C2)[n-]c1=O ZINC000102241511 520026016 /nfs/dbraw/zinc/02/60/16/520026016.db2.gz RCHMPJDDWSQOMT-UHFFFAOYSA-N -1 1 381.564 5.324 40 30 GKEBMM Cc1ccc2oc(-c3cc(/N=C/C=C/c4ccccc4[N+](=O)[O-])ccc3[O-])nc2c1 ZINC000100502862 524085510 /nfs/dbraw/zinc/08/55/10/524085510.db2.gz GPGHXUKZAGFBOE-UAZDYKOFSA-N -1 1 399.406 5.833 40 30 GKEBMM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc([O-])c(Cl)c1 ZINC000096483367 527043024 /nfs/dbraw/zinc/04/30/24/527043024.db2.gz CIBPGCYQAWWYAH-QPEQYQDCSA-N -1 1 399.686 5.244 40 30 GKEBMM CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3ccc(Cl)cc3[O-])c2C)c1 ZINC000408966955 528247011 /nfs/dbraw/zinc/24/70/11/528247011.db2.gz OFXDNNOFZKPAKJ-CFRMEGHHSA-N -1 1 396.874 5.380 40 30 GKEBMM O=C1c2ccccc2C(=O)C(CCCc2ccc(C3CCCCCC3)cc2)=C1[O-] ZINC000004878614 570414693 /nfs/dbraw/zinc/41/46/93/570414693.db2.gz SJBNYMMNOQQJBT-UHFFFAOYSA-N -1 1 388.507 6.338 40 30 GKEBMM CC1(c2ccccc2)CC(/C(=N\[O-])c2cc3cc(Br)ccc3o2)C1 ZINC000015230092 570886153 /nfs/dbraw/zinc/88/61/53/570886153.db2.gz WWINWAZCVWUIHW-ZBJSNUHESA-N -1 1 384.273 5.742 40 30 GKEBMM O=C1c2ccccc2C(=O)C(CCCc2ccc(OCc3ccccc3)cc2)=C1[O-] ZINC000004878644 204085436 /nfs/dbraw/zinc/08/54/36/204085436.db2.gz QYWBWLROSCVBBL-UHFFFAOYSA-N -1 1 398.458 5.480 40 30 GKEBMM Cc1cc(C(=O)[O-])ccc1/N=C/c1c(C)c(Cl)c(C)c(Br)c1O ZINC000006188956 204170607 /nfs/dbraw/zinc/17/06/07/204170607.db2.gz YGULSTZGOPIRKH-IFRROFPPSA-N -1 1 396.668 5.182 40 30 GKEBMM CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000100998483 211394950 /nfs/dbraw/zinc/39/49/50/211394950.db2.gz HLYDIVFXTLOWCG-UHFFFAOYSA-N -1 1 398.635 8.041 40 30 GKEBMM Cc1ccc(-c2oc(/N=C/c3ccccc3[O-])c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000409363800 534235393 /nfs/dbraw/zinc/23/53/93/534235393.db2.gz VEPLTJIMIMHXGL-LQKURTRISA-N -1 1 392.458 6.558 40 30 GKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000016267131 526152649 /nfs/dbraw/zinc/15/26/49/526152649.db2.gz KBMRFCWALGQALE-FSJBWODESA-N -1 1 378.269 5.785 40 30 GKEBMM CCCCCCCCCCC/C(=N\O)c1cc(C)cc(Br)c1[O-] ZINC000100931375 528123031 /nfs/dbraw/zinc/12/30/31/528123031.db2.gz UNBFBTQJHZWRJK-DYTRJAOYSA-N -1 1 384.358 6.562 40 30 GKEBMM CCCCc1ccc(/N=C/c2ccc([O-])c(I)c2)cc1 ZINC000408965578 529018306 /nfs/dbraw/zinc/01/83/06/529018306.db2.gz WBEOMOQRRNRUNN-XDHOZWIPSA-N -1 1 379.241 5.090 40 30 GKEBMM CCCCCCCCCCOc1ccc(/C(Cc2ccccc2)=N/[O-])c(O)c1 ZINC000100925824 570279254 /nfs/dbraw/zinc/27/92/54/570279254.db2.gz WVUVSQXIHNPGDV-WJTDDFOZSA-N -1 1 383.532 6.333 40 30 GKEBMM CCCCCCCCCCCCCCCCCc1[nH]c(=O)[n-]c(=O)c1Cl ZINC000104382191 570302287 /nfs/dbraw/zinc/30/22/87/570302287.db2.gz NBLRUDQROSAIGF-UHFFFAOYSA-N -1 1 384.992 6.955 40 30 GKEBMM N=C1SC(=Cc2c3ccccc3cc3ccccc23)C([O-])=C1c1nccs1 ZINC000137410789 570500472 /nfs/dbraw/zinc/50/04/72/570500472.db2.gz XOZXQVPQVBCLGZ-LIKCCPTGSA-N -1 1 386.501 5.867 40 30 GKEBMM [O-]c1cc(Cl)ccc1/N=C\c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000409082140 231156077 /nfs/dbraw/zinc/15/60/77/231156077.db2.gz RENBKEQVVZIESG-MXAYSNPKSA-N -1 1 381.903 5.970 40 30 GKEBMM CC[C@@H](C)c1ccc(/N=C/c2ccc([O-])c(I)c2)cc1 ZINC000408963040 529429998 /nfs/dbraw/zinc/42/99/98/529429998.db2.gz LTZWXJGFCQTNRQ-ZGXHQARYSA-N -1 1 379.241 5.261 40 30 GKEBMM O=C1c2ccccc2C(=O)C(CCCc2ccc(Oc3ccccc3)cc2)=C1[O-] ZINC000004353005 204040926 /nfs/dbraw/zinc/04/09/26/204040926.db2.gz AYLGFEXRWQBSQE-UHFFFAOYSA-N -1 1 384.431 5.693 40 30 GKEBMM CCCCCCCCCCS(=O)(=O)c1nnc(-c2ccccc2Cl)[n-]1 ZINC000097965961 520023378 /nfs/dbraw/zinc/02/33/78/520023378.db2.gz WGYPTWVHNJKMDL-UHFFFAOYSA-N -1 1 383.945 5.040 40 30 GKEBMM CCCCCCCCCCS(=O)(=O)c1n[n-]c(-c2ccccc2Cl)n1 ZINC000097965961 520023388 /nfs/dbraw/zinc/02/33/88/520023388.db2.gz WGYPTWVHNJKMDL-UHFFFAOYSA-N -1 1 383.945 5.040 40 30 GKEBMM COc1ccc(-c2cc(-c3ccccc3)nc(/N=C\c3ccccc3)n2)c([O-])c1 ZINC000017261208 523086642 /nfs/dbraw/zinc/08/66/42/523086642.db2.gz MYTFQVYDIFUCFS-XYGWBWBKSA-N -1 1 381.435 5.275 40 30 GKEBMM CCCCCCCCCCCCS(=O)(=O)[N-]c1cc(Cl)ccc1O ZINC000100922113 528124505 /nfs/dbraw/zinc/12/45/05/528124505.db2.gz VWEYJSCDLXWCLB-UHFFFAOYSA-N -1 1 375.962 5.708 40 30 GKEBMM Cc1ccccc1/N=C/c1cc(Cc2ccccc2)cc(Br)c1[O-] ZINC000006451450 570480614 /nfs/dbraw/zinc/48/06/14/570480614.db2.gz LXMVUOOEQDMEIL-OEAKJJBVSA-N -1 1 380.285 5.805 40 30 GKEBMM CCOC(=O)c1ccc(-n2c(C)cc(/C=N\c3ccc(Cl)cc3[O-])c2C)cc1 ZINC000408776643 570682360 /nfs/dbraw/zinc/68/23/60/570682360.db2.gz YBSWISRQAJNPBF-CFRMEGHHSA-N -1 1 396.874 5.380 40 30 GKEBMM Cc1ccc(-c2ccc(/C=N\c3ccc(Cl)cc3[O-])o2)c(Br)c1 ZINC000409233094 231184765 /nfs/dbraw/zinc/18/47/65/231184765.db2.gz KBWNBJAYUAEYBP-FBHDLOMBSA-N -1 1 390.664 6.127 40 30 GKEBMM [O-]c1cc(Cl)ccc1/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1 ZINC000409251356 231187782 /nfs/dbraw/zinc/18/77/82/231187782.db2.gz PNODNRGRKJPVRN-DHRITJCHSA-N -1 1 378.834 5.938 40 30 GKEBMM Cc1ccc(-c2oc(/N=C/c3cccc([O-])c3)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000409363954 534235596 /nfs/dbraw/zinc/23/55/96/534235596.db2.gz KFXOBENVZTXMKW-LQKURTRISA-N -1 1 392.458 6.558 40 30 GKEBMM CCCCCCCCCCCC1=C([O-])C(=O)C=C(Nc2c(C)cccc2C)C1=O ZINC000085340902 519985709 /nfs/dbraw/zinc/98/57/09/519985709.db2.gz RSZYLCHAJLMPHE-QLYXXIJNSA-N -1 1 397.559 7.134 40 30 biogenic,in-vitro GKEBMM CCCCCCCCCCCC1=C([O-])C(NCCc2ccccc2)=CC(=O)C1=O ZINC000100393410 519986738 /nfs/dbraw/zinc/98/67/38/519986738.db2.gz HJIKTVPEZAEHRZ-UHFFFAOYSA-N -1 1 397.559 5.587 40 30 biogenic,in-vitro GKEBMM [O-]c1ccc(Cl)cc1/N=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000100498648 526347656 /nfs/dbraw/zinc/34/76/56/526347656.db2.gz UMUZCHDFHJAXPS-KEBDBYFISA-N -1 1 376.637 5.819 40 30 GKEBMM O=C(C=Cc1ccccc1)C(C(=O)C=Cc1ccccc1)=C([O-])c1ccccc1 ZINC000104345369 570301600 /nfs/dbraw/zinc/30/16/00/570301600.db2.gz ZMDNJCKNYGMXBO-YWNVXTCZSA-N -1 1 380.443 5.051 40 30 GKEBMM N#Cc1c(/N=C/c2c([O-])ccc3ccccc32)oc(-c2ccco2)c1-c1ccco1 ZINC000001513015 208710237 /nfs/dbraw/zinc/71/02/37/208710237.db2.gz HEYGEMVDTJYCDY-VULFUBBASA-N -1 1 394.386 6.281 40 30 GKEBMM CCCCCCCCCCCCCC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000059662747 519987683 /nfs/dbraw/zinc/98/76/83/519987683.db2.gz SEFLUBQMKPHJHL-UHFFFAOYSA-N -1 1 385.552 5.554 40 30 GKEBMM CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC[P@](=O)([O-])O1 ZINC000064859231 519990292 /nfs/dbraw/zinc/99/02/92/519990292.db2.gz LJNWYINJKCNEPA-IBGZPJMESA-N -1 1 390.501 5.985 40 30 in-vitro GKEBMM CCCCCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000100494991 520009824 /nfs/dbraw/zinc/00/98/24/520009824.db2.gz MXDNOMBKQJWJFU-UHFFFAOYSA-N -1 1 397.831 6.126 40 30 GKEBMM [O-]c1ccc(Cl)cc1/C=N/c1ccccc1/N=C\c1cc(Cl)ccc1O ZINC000102311845 526347687 /nfs/dbraw/zinc/34/76/87/526347687.db2.gz CSIRXWCKACJTAW-QEUMEHMPSA-N -1 1 385.250 5.906 40 30 GKEBMM [O-]c1ccc(Cl)cc1/C=N\c1ccccc1/N=C/c1cc(Cl)ccc1O ZINC000102311845 526347695 /nfs/dbraw/zinc/34/76/95/526347695.db2.gz CSIRXWCKACJTAW-QEUMEHMPSA-N -1 1 385.250 5.906 40 30 GKEBMM S=c1[n-]ncn1N=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000096562442 526388567 /nfs/dbraw/zinc/38/85/67/526388567.db2.gz BTCUSDXPOCBODC-FOKLQQMPSA-N -1 1 394.887 5.208 40 30 GKEBMM CCOc1cc(/C=N/c2ccc(C)c(-n3cccc3)c2)cc(Br)c1[O-] ZINC000100344568 528201288 /nfs/dbraw/zinc/20/12/88/528201288.db2.gz KMKFVTISJXNMBO-LPYMAVHISA-N -1 1 399.288 5.403 40 30 GKEBMM CC[C@H](C)c1ccc(/N=C/c2ccc([O-])c(I)c2)cc1 ZINC000408963039 529273949 /nfs/dbraw/zinc/27/39/49/529273949.db2.gz LTZWXJGFCQTNRQ-MKFNJMOCSA-N -1 1 379.241 5.261 40 30 GKEBMM CCCCC(=O)Nc1cccc(/N=C/c2cc(C)cc(Br)c2[O-])c1 ZINC000006396793 570341111 /nfs/dbraw/zinc/34/11/11/570341111.db2.gz XNHONGIAMXTDSR-CIAFOILYSA-N -1 1 389.293 5.342 40 30 GKEBMM CCCCCCCCCCCCCCCC(=O)OC[C@H]1CC[P@](=O)([O-])O1 ZINC000064859237 519991366 /nfs/dbraw/zinc/99/13/66/519991366.db2.gz LJNWYINJKCNEPA-LJQANCHMSA-N -1 1 390.501 5.985 40 30 in-vitro GKEBMM COc1cc(Cl)cc(/C=N\c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1O ZINC000005512356 522532466 /nfs/dbraw/zinc/53/24/66/522532466.db2.gz RSLPBALGAMDKDY-KSEXSDGBSA-N -1 1 394.814 5.319 40 30 GKEBMM COc1ccc(-c2cc(-c3ccccc3)nc(/N=C/c3ccccc3)n2)c([O-])c1 ZINC000104314353 523086424 /nfs/dbraw/zinc/08/64/24/523086424.db2.gz MYTFQVYDIFUCFS-PCLIKHOPSA-N -1 1 381.435 5.275 40 30 GKEBMM Cc1cc(C(=O)[O-])ccc1/N=C\c1c(C)c(Cl)c(C)c(Br)c1O ZINC000016282470 524191599 /nfs/dbraw/zinc/19/15/99/524191599.db2.gz YGULSTZGOPIRKH-SCDVKCJHSA-N -1 1 396.668 5.182 40 30 GKEBMM O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc([O-])c(Cl)c1 ZINC000408767534 534782869 /nfs/dbraw/zinc/78/28/69/534782869.db2.gz MCEYVKDEXMXHSR-NSIKDUERSA-N -1 1 399.686 5.244 40 30 GKEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Cl)cc(/C=N/[O-])cc1Cl ZINC000409077492 534879979 /nfs/dbraw/zinc/87/99/79/534879979.db2.gz FAOPWHWBHZSFCW-CGOBSMCZSA-N -1 1 395.120 5.521 40 30 GKEBMM N#CC(N=Nc1cccc(C(F)(F)F)c1)=N[N-]c1ccccc1OC(F)F ZINC000005584016 526429983 /nfs/dbraw/zinc/42/99/83/526429983.db2.gz DKQNTPKTJOWBCF-AXMYODAYSA-N -1 1 383.280 5.340 40 30 GKEBMM O=[N+]([O-])c1cccc(/C=C/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1 ZINC000003025719 527382955 /nfs/dbraw/zinc/38/29/55/527382955.db2.gz XWZHQEMGMFFVNT-KUZNRIHWSA-N -1 1 385.379 5.524 40 30 GKEBMM CCCCCCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000408538841 528133227 /nfs/dbraw/zinc/13/32/27/528133227.db2.gz CJESXXWYUOIDFV-NBVRZTHBSA-N -1 1 393.574 5.313 40 30 GKEBMM O=C(C=Cc1ccccc1)C(C(=O)C=Cc1ccccc1)=C([O-])c1ccccc1 ZINC000104345356 570301587 /nfs/dbraw/zinc/30/15/87/570301587.db2.gz ZMDNJCKNYGMXBO-YGGBKCGDSA-N -1 1 380.443 5.051 40 30 GKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(Cc3ccncc3)cc2)c1 ZINC000006571349 570483407 /nfs/dbraw/zinc/48/34/07/570483407.db2.gz JFDBFUWQYQCAOI-YDZHTSKRSA-N -1 1 381.273 5.200 40 30 GKEBMM [O-]c1cc(Cl)ccc1/N=C\c1cccn1-c1ccc(Br)cc1 ZINC000408851039 231121268 /nfs/dbraw/zinc/12/12/68/231121268.db2.gz UWWAGLLGGMIYEE-JAIQZWGSSA-N -1 1 375.653 5.349 40 30 GKEBMM [O-]c1ccc(/C=N/c2ccc(-c3ccccc3)cc2)cc1I ZINC000408963792 231137564 /nfs/dbraw/zinc/13/75/64/231137564.db2.gz PJIAYQJNOGFFRN-FYJGNVAPSA-N -1 1 399.231 5.414 40 30 GKEBMM Cc1nc(C(C#N)=N[N-]c2ccccc2[N+](=O)[O-])sc1N=Nc1ccccc1 ZINC000004292805 526627136 /nfs/dbraw/zinc/62/71/36/526627136.db2.gz YZUKDVGOBHRVIQ-JSMHNXJNSA-N -1 1 391.416 5.115 40 30 GKEBMM CCCCCCCCOc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000408541209 528133090 /nfs/dbraw/zinc/13/30/90/528133090.db2.gz YKUIZFJGQWUSJX-FOWTUZBSSA-N -1 1 383.966 5.568 40 30 GKEBMM O=C(C=Cc1ccccc1)C(C(=O)C=Cc1ccccc1)=C([O-])c1ccccc1 ZINC000104345364 570301621 /nfs/dbraw/zinc/30/16/21/570301621.db2.gz ZMDNJCKNYGMXBO-JQNBNMKOSA-N -1 1 380.443 5.051 40 30 GKEBMM CCn1c2ccccc2nc1/N=C/c1cc(Br)c2ccccc2c1[O-] ZINC000005728173 570453621 /nfs/dbraw/zinc/45/36/21/570453621.db2.gz XPDMZAYTFPPNOS-WSDLNYQXSA-N -1 1 394.272 5.428 40 30 GKEBMM COc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c1 ZINC000006174676 570470725 /nfs/dbraw/zinc/47/07/25/570470725.db2.gz IGZINDBTCPIDFV-OEAKJJBVSA-N -1 1 396.284 5.505 40 30 GKEBMM Cc1nn(-c2ccccc2)c(C)c1/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21 ZINC000408973270 231139573 /nfs/dbraw/zinc/13/95/73/231139573.db2.gz AFFJNDSLOBKHOT-YDZHTSKRSA-N -1 1 386.411 5.007 40 30 GKEBMM [O-]/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000409047799 231151416 /nfs/dbraw/zinc/15/14/16/231151416.db2.gz PMXZRYYIRSZZEQ-CNHKJKLMSA-N -1 1 375.049 5.143 40 30 GKEBMM