smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3C)cc21 ZINC000008592755 132284227 /nfs/dbraw/zinc/28/42/27/132284227.db2.gz FZUFMKVDSRXBPG-UHFFFAOYSA-N -1 1 440.930 3.061 50 0 IGAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc21 ZINC000008592813 132284261 /nfs/dbraw/zinc/28/42/61/132284261.db2.gz CWGJSQTYBJNHGZ-UHFFFAOYSA-N -1 1 440.930 3.061 50 0 IGAAMM CC(C)CCNC(=O)c1c[n-]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O ZINC000020726902 519661886 /nfs/dbraw/zinc/66/18/86/519661886.db2.gz ANKXOFWIQGRSKH-UHFFFAOYSA-N -1 1 431.489 3.244 50 0 IGAAMM CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)C1 ZINC000021706973 519740825 /nfs/dbraw/zinc/74/08/25/519740825.db2.gz IZHGARNPFLYMEL-IBGZPJMESA-N -1 1 443.569 3.112 50 0 IGAAMM CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C1 ZINC000021710701 519741286 /nfs/dbraw/zinc/74/12/86/519741286.db2.gz KKOIHYUCAHMRKZ-IBGZPJMESA-N -1 1 443.569 3.112 50 0 IGAAMM CCCc1cc(=O)[n-]c(-n2nc(C3CC3)cc2NC(=O)c2ccc(Br)o2)n1 ZINC000012125577 521340361 /nfs/dbraw/zinc/34/03/61/521340361.db2.gz GJAZROABBHMHSN-UHFFFAOYSA-N -1 1 432.278 3.393 50 0 IGAAMM CCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc21 ZINC000012180655 521664576 /nfs/dbraw/zinc/66/45/76/521664576.db2.gz NCNAXBLCCNEMEX-UHFFFAOYSA-N -1 1 434.583 3.469 50 0 IGAAMM COc1ccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccccc2N2CCOCC2)cc1 ZINC000012741582 523175754 /nfs/dbraw/zinc/17/57/54/523175754.db2.gz VXSQVJSHBBICEE-UHFFFAOYSA-N -1 1 425.514 3.092 50 0 IGAAMM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 ZINC000021537306 523226008 /nfs/dbraw/zinc/22/60/08/523226008.db2.gz DCKVEOBVTUNKHR-UHFFFAOYSA-N -1 1 435.509 3.441 50 0 IGAAMM COC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1 ZINC000012585100 523544545 /nfs/dbraw/zinc/54/45/45/523544545.db2.gz QEZPWXPHFCNMFJ-LLVKDONJSA-N -1 1 444.481 3.093 50 0 IGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1C ZINC000020554917 525080661 /nfs/dbraw/zinc/08/06/61/525080661.db2.gz VWXIESSAYQJSNM-UHFFFAOYSA-N -1 1 440.525 3.098 50 0 IGAAMM CS(=O)(=O)c1nn(-c2ccccc2)c2nc(-c3cccc(Br)c3)[n-]c(=O)c12 ZINC000035066919 525283697 /nfs/dbraw/zinc/28/36/97/525283697.db2.gz JBCITXPKULVBSC-UHFFFAOYSA-N -1 1 445.298 3.354 50 0 IGAAMM C[C@@H]1C[C@H](C)CN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1 ZINC000012605165 525378702 /nfs/dbraw/zinc/37/87/02/525378702.db2.gz FWXFJVCRYMBPFH-IYBDPMFKSA-N -1 1 430.526 3.377 50 0 IGAAMM O=S(=O)([N-]c1cccc(-c2nnnn2C2CC2)c1)c1ccc(OC(F)(F)F)cc1 ZINC000012585144 527251269 /nfs/dbraw/zinc/25/12/69/527251269.db2.gz ZMYUJCGUNIGHJR-UHFFFAOYSA-N -1 1 425.392 3.374 50 0 IGAAMM O=C(Nc1nccs1)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000024577976 527527782 /nfs/dbraw/zinc/52/77/82/527527782.db2.gz RTECIPLZRVXIDS-UHFFFAOYSA-N -1 1 431.495 3.358 50 0 IGAAMM O=C1N[C@H](c2ccc(OC(F)F)cc2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000000715271 555548555 /nfs/dbraw/zinc/54/85/55/555548555.db2.gz YMQUCPIBEBAZSR-IYOUNJFTSA-N -1 1 430.329 3.392 50 0 IGAAMM COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(=O)[n-]3)n2)cc1OC ZINC000008584501 556187988 /nfs/dbraw/zinc/18/79/88/556187988.db2.gz DPULKEALEJMMGT-UHFFFAOYSA-N -1 1 437.481 3.379 50 0 IGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3ncn(Cc4ccccc4)c(=O)c3c2)cc1F ZINC000008705808 556201147 /nfs/dbraw/zinc/20/11/47/556201147.db2.gz IPNGTQYVQPAIAO-UHFFFAOYSA-N -1 1 439.468 3.393 50 0 IGAAMM CCCCN(C)C(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1 ZINC000014247757 556407486 /nfs/dbraw/zinc/40/74/86/556407486.db2.gz OIRCOOYZZGTDSJ-SFHVURJKSA-N -1 1 430.574 3.371 50 0 IGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)NCc2ccccc2)cc1 ZINC000013134487 556482650 /nfs/dbraw/zinc/48/26/50/556482650.db2.gz STGDZGNAYCWQPE-LJQANCHMSA-N -1 1 436.537 3.039 50 0 IGAAMM CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[n-]2)nc1C ZINC000013465365 556506880 /nfs/dbraw/zinc/50/68/80/556506880.db2.gz VQICWMJDWFQJFC-UHFFFAOYSA-N -1 1 430.511 3.109 50 0 IGAAMM CCCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)CC1 ZINC000033274831 556559490 /nfs/dbraw/zinc/55/94/90/556559490.db2.gz KZHJJFMRICRSIS-UHFFFAOYSA-N -1 1 432.542 3.453 50 0 IGAAMM O=C(c1[nH][n-]c2c(O)n(-c3cccc(F)c3)c(=O)c1-2)C(c1ccccc1)c1ccccc1 ZINC000016034527 556577440 /nfs/dbraw/zinc/57/74/40/556577440.db2.gz LCVHSTJDFPPEGS-IRLDBZIGSA-N -1 1 427.435 3.044 50 0 IGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1I ZINC000016425563 556606397 /nfs/dbraw/zinc/60/63/97/556606397.db2.gz LGXJZZMQRASILR-UHFFFAOYSA-N -1 1 425.194 3.379 50 0 IGAAMM CC(C)[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])n1cnc2ccccc21 ZINC000032933184 556676457 /nfs/dbraw/zinc/67/64/57/556676457.db2.gz BZQAHWJJCOPEJO-OAQYLSRUSA-N -1 1 442.541 3.362 50 0 IGAAMM COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)c(I)c2)c1 ZINC000024259740 556699166 /nfs/dbraw/zinc/69/91/66/556699166.db2.gz ADRQOMYECCGBAA-UHFFFAOYSA-N -1 1 431.251 3.187 50 0 IGAAMM CCOC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc2ccccc21 ZINC000058047511 556755375 /nfs/dbraw/zinc/75/53/75/556755375.db2.gz MOTWSFIEVIBFJG-NRFANRHFSA-N -1 1 429.494 3.440 50 0 IGAAMM Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3cccc(F)c3)c1)NC(=O)CCC2=O ZINC000033123049 556863874 /nfs/dbraw/zinc/86/38/74/556863874.db2.gz WMTIANQTQMHFDF-UHFFFAOYSA-N -1 1 442.472 3.479 50 0 IGAAMM CCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4OC)ccc3n2)CC1 ZINC000033260853 556897541 /nfs/dbraw/zinc/89/75/41/556897541.db2.gz OTFISMRFBNRCJN-UHFFFAOYSA-N -1 1 434.496 3.336 50 0 IGAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCN3C(=O)c2cccnc2)cc1 ZINC000019819346 556922592 /nfs/dbraw/zinc/92/25/92/556922592.db2.gz PSFXNJAMHKHLIM-UHFFFAOYSA-N -1 1 436.493 3.044 50 0 IGAAMM O=C(c1cc(-c2cccs2)[nH]n1)N1CCc2c(nc3cc(-c4ccccc4)[n-]n3c2=O)C1 ZINC000097111706 556990299 /nfs/dbraw/zinc/99/02/99/556990299.db2.gz JKHZTOAKJNQPFW-UHFFFAOYSA-N -1 1 442.504 3.340 50 0 IGAAMM CCCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046074055 557030116 /nfs/dbraw/zinc/03/01/16/557030116.db2.gz FNACCXSDAHZUBW-NSHDSACASA-N -1 1 437.319 3.099 50 0 IGAAMM CCOC(=O)C(=C([O-])CSc1nnc(N2CCCCC2)n1C1CC1)c1nc(C)cs1 ZINC000100930197 557202406 /nfs/dbraw/zinc/20/24/06/557202406.db2.gz JWOOIEGIPPJKJE-INIZCTEOSA-N -1 1 449.602 3.376 50 0 IGAAMM COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])C(C(C)=O)=NN2c1c(Cl)cccc1Cl ZINC000100948667 557206210 /nfs/dbraw/zinc/20/62/10/557206210.db2.gz MDIWGCQVUSHLRL-QAPCUYQASA-N -1 1 432.263 3.325 50 0 IGAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000000813612 557255062 /nfs/dbraw/zinc/25/50/62/557255062.db2.gz QFOFHVZOWOTCMM-UHFFFAOYSA-N -1 1 436.445 3.075 50 0 IGAAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc(Cl)cc1 ZINC000101456056 557286660 /nfs/dbraw/zinc/28/66/60/557286660.db2.gz FDVRDOXGVRBIAZ-QGZVFWFLSA-N -1 1 430.892 3.098 50 0 IGAAMM Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)cc1Cl ZINC000101490867 557288287 /nfs/dbraw/zinc/28/82/87/557288287.db2.gz UBUPOKBQSKCYTL-LJQANCHMSA-N -1 1 441.915 3.337 50 0 IGAAMM CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=S ZINC000101495588 557289097 /nfs/dbraw/zinc/28/90/97/557289097.db2.gz RSEKFEBVQRHIJH-CQSZACIVSA-N -1 1 444.513 3.228 50 0 IGAAMM CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(CC[C@@H](C)c1ccccc1)C2 ZINC000014991371 557836127 /nfs/dbraw/zinc/83/61/27/557836127.db2.gz NOJFTYKQLZXMGR-OAHLLOKOSA-N -1 1 436.599 3.385 50 0 IGAAMM COC(=O)c1ccc2c(c1)[n-]c(=S)n(NC(=O)C(c1ccccc1)c1ccccc1)c2=O ZINC000002327594 562927005 /nfs/dbraw/zinc/92/70/05/562927005.db2.gz ISNPTKGGYIMYOT-UHFFFAOYSA-N -1 1 445.500 3.374 50 0 IGAAMM CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCC3=CCCCC3)c(=O)c2c1 ZINC000004003723 562940609 /nfs/dbraw/zinc/94/06/09/562940609.db2.gz PAGDHJCRLHBFAC-UHFFFAOYSA-N -1 1 431.558 3.179 50 0 IGAAMM O=C(NC[C@H]1CCCO1)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000009335492 562969377 /nfs/dbraw/zinc/96/93/77/562969377.db2.gz WHLHXKWPEMPCEX-MRXNPFEDSA-N -1 1 428.432 3.415 50 0 IGAAMM COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)cc1O ZINC000086057811 568642457 /nfs/dbraw/zinc/64/24/57/568642457.db2.gz VDXGWQHVQGXFRT-CQSZACIVSA-N -1 1 427.457 3.390 50 0 IGAAMM Cc1nnsc1C(=O)[N-]c1nnc(SCC(=O)N2CCCc3ccccc32)s1 ZINC000043939656 568743740 /nfs/dbraw/zinc/74/37/40/568743740.db2.gz BAMOVSUQPYYUQT-UHFFFAOYSA-N -1 1 432.556 3.022 50 0 IGAAMM CCc1ccc([N-]S(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)cc1 ZINC000015720855 568811937 /nfs/dbraw/zinc/81/19/37/568811937.db2.gz GUTZRWAPIUXRQK-UHFFFAOYSA-N -1 1 439.468 3.380 50 0 IGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CC3)n2)cc1C ZINC000064946923 568993843 /nfs/dbraw/zinc/99/38/43/568993843.db2.gz MSPPAUKQXNPAKI-UHFFFAOYSA-N -1 1 440.481 3.321 50 0 IGAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CCC2)n1 ZINC000064946953 568994131 /nfs/dbraw/zinc/99/41/31/568994131.db2.gz DJRMKBLMMBOMQZ-UHFFFAOYSA-N -1 1 440.481 3.403 50 0 IGAAMM O=c1oc2cc(S(=O)(=O)[N-]c3ccccc3)ccc2n1Cc1noc(C2CCC2)n1 ZINC000064947155 568995118 /nfs/dbraw/zinc/99/51/18/568995118.db2.gz PPKRZJJBWLPXJN-UHFFFAOYSA-N -1 1 426.454 3.094 50 0 IGAAMM O=C(NC[C@H]1CCCO1)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1 ZINC000169764006 569096696 /nfs/dbraw/zinc/09/66/96/569096696.db2.gz GZHBUITXXAKEGM-DLBZAZTESA-N -1 1 438.553 3.163 50 0 IGAAMM COc1ccc(CCC(=O)OCC(=O)[N-]C(=O)c2ccc(C(C)(C)C)cc2)cc1OC ZINC000006906381 569105832 /nfs/dbraw/zinc/10/58/32/569105832.db2.gz SEWCEBGKQRZWBQ-UHFFFAOYSA-N -1 1 427.497 3.434 50 0 IGAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)cc1 ZINC000065115353 569106718 /nfs/dbraw/zinc/10/67/18/569106718.db2.gz NKGFNPVTYBRBGH-UHFFFAOYSA-N -1 1 443.481 3.041 50 0 IGAAMM COc1ccc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000253470527 569282424 /nfs/dbraw/zinc/28/24/24/569282424.db2.gz BHKFQDQXHCWJGW-LJQANCHMSA-N -1 1 433.464 3.111 50 0 IGAAMM O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2c(nc3cc(-c4ccccc4)[n-]n3c2=O)C1 ZINC000097097877 569403100 /nfs/dbraw/zinc/40/31/00/569403100.db2.gz BZYOXYJOYWSRMB-UHFFFAOYSA-N -1 1 436.475 3.278 50 0 IGAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)OCC(=O)NCc1ccco1 ZINC000003261526 569443269 /nfs/dbraw/zinc/44/32/69/569443269.db2.gz LIJARNLKLWOJAD-UHFFFAOYSA-N -1 1 446.456 3.001 50 0 IGAAMM O=C(NCc1ccc2c(c1)OCO2)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000003410485 569450107 /nfs/dbraw/zinc/45/01/07/569450107.db2.gz ZZGDUTDRYWRWMF-UHFFFAOYSA-N -1 1 428.441 3.285 50 0 IGAAMM O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)NCc1cccs1 ZINC000003510033 569452941 /nfs/dbraw/zinc/45/29/41/569452941.db2.gz ACALTGKQTFYQCI-UHFFFAOYSA-N -1 1 448.497 3.161 50 0 IGAAMM O=C([O-])CCCC(=O)NC1=NC2=N[C@@H](c3ccccc3)C[C@H](c3ccc(Cl)cc3)N2N1 ZINC000038201838 569462336 /nfs/dbraw/zinc/46/23/36/569462336.db2.gz DWZCDLRADFOYPO-QZTJIDSGSA-N -1 1 439.903 3.429 50 0 IGAAMM 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PZGMNBAGBDUZAZ-UHFFFAOYSA-N -1 1 440.587 3.335 50 0 IGAAMM O=C([O-])CCCC(=O)NC1=NC2=N[C@H](c3ccccc3)C[C@@H](c3ccc(Cl)cc3)N2N1 ZINC000038201839 569462373 /nfs/dbraw/zinc/46/23/73/569462373.db2.gz DWZCDLRADFOYPO-ROUUACIJSA-N -1 1 439.903 3.429 50 0 IGAAMM O=C([O-])CCCC(=O)NC1=NC2=N[C@H](c3ccc(Cl)cc3)C[C@@H](c3ccccc3)N2N1 ZINC000038191849 569462382 /nfs/dbraw/zinc/46/23/82/569462382.db2.gz GZTTZDXARBZIKI-ROUUACIJSA-N -1 1 439.903 3.429 50 0 IGAAMM CCOC(=O)c1ccc(NC(=O)CSC2=Nc3cc(C)ccc3S(=O)(=O)[N-]2)cc1 ZINC000009530169 569544958 /nfs/dbraw/zinc/54/49/58/569544958.db2.gz BXEDSACCYTYPFZ-UHFFFAOYSA-N -1 1 433.511 3.014 50 0 IGAAMM CS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)nn1 ZINC000009650571 569556549 /nfs/dbraw/zinc/55/65/49/569556549.db2.gz VMAOBOHMDVMECH-UHFFFAOYSA-N -1 1 443.550 3.227 50 0 IGAAMM O=S(=O)([N-]C[C@H](c1ccco1)S(=O)(=O)c1cccs1)c1cc(F)ccc1F ZINC000009741153 569565186 /nfs/dbraw/zinc/56/51/86/569565186.db2.gz OQTKNUOCMOGEMC-OAHLLOKOSA-N -1 1 433.479 3.113 50 0 IGAAMM O=S(=O)([N-]C[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1cc(F)ccc1F ZINC000009740942 569565201 /nfs/dbraw/zinc/56/52/01/569565201.db2.gz VJMUWZCHBRSHKF-SFHVURJKSA-N -1 1 445.440 3.190 50 0 IGAAMM CCN1CCOc2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2C1=O ZINC000009828204 569569770 /nfs/dbraw/zinc/56/97/70/569569770.db2.gz NGJLNTRPBSYRIH-UHFFFAOYSA-N -1 1 425.304 3.104 50 0 IGAAMM C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CCO1 ZINC000009854145 569571511 /nfs/dbraw/zinc/57/15/11/569571511.db2.gz INFHDXROQQLLCP-ZDUSSCGKSA-N -1 1 428.432 3.367 50 0 IGAAMM