smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000001695240 531503569 /nfs/dbraw/zinc/50/35/69/531503569.db2.gz BLZBYEHTMPRNTG-UHFFFAOYSA-N -1 1 380.369 2.154 50 0 GEAAMM CCOc1ccc2nc(NC(=O)CSc3nc(N)cc(=O)[n-]3)sc2c1 ZINC000018227399 531574611 /nfs/dbraw/zinc/57/46/11/531574611.db2.gz XYDOLPIEZVUXQD-UHFFFAOYSA-N -1 1 377.451 2.091 50 0 GEAAMM O=C1c2cccn2C(=O)N=C1CS(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000032611905 531654968 /nfs/dbraw/zinc/65/49/68/531654968.db2.gz LHIASDUMIRNKDQ-UHFFFAOYSA-N -1 1 396.222 2.298 50 0 GEAAMM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]C(=O)CSc2ccc(F)cc2)cc1 ZINC000003458865 204007810 /nfs/dbraw/zinc/00/78/10/204007810.db2.gz YATWQDNASDFTKF-UHFFFAOYSA-N -1 1 396.465 2.125 50 0 GEAAMM CS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc21 ZINC000005136861 204114358 /nfs/dbraw/zinc/11/43/58/204114358.db2.gz OXKXKCRSFCFWDN-UHFFFAOYSA-N -1 1 384.454 2.339 50 0 GEAAMM COc1ccc(OC)c(C[C@@H](C(=O)Nc2ccccc2OC)c2nn[n-]n2)c1 ZINC000005483529 204134738 /nfs/dbraw/zinc/13/47/38/204134738.db2.gz LNWGVYFNDMITSK-CQSZACIVSA-N -1 1 383.408 2.191 50 0 GEAAMM COc1ccc(NC(=O)[C@@H](Cc2ccc(OC)cc2OC)c2nn[n-]n2)cc1 ZINC000005670568 204146440 /nfs/dbraw/zinc/14/64/40/204146440.db2.gz BBGRGVXNAYQCJP-INIZCTEOSA-N -1 1 383.408 2.191 50 0 GEAAMM Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000006938675 204226085 /nfs/dbraw/zinc/22/60/85/204226085.db2.gz QKELSWYPUOIQQN-UHFFFAOYSA-N -1 1 383.788 2.118 50 0 GEAAMM COc1cc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC ZINC000007053845 204231316 /nfs/dbraw/zinc/23/13/16/204231316.db2.gz KVHRVMLMRQWGND-UHFFFAOYSA-N -1 1 380.422 2.472 50 0 GEAAMM CCc1c(C)nc(-n2nc(C)cc2NC(=O)COc2cccc(C)c2)[n-]c1=O ZINC000007422109 204241436 /nfs/dbraw/zinc/24/14/36/204241436.db2.gz IAXDFQVISRPDQU-UHFFFAOYSA-N -1 1 381.436 2.461 50 0 GEAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1 ZINC000007654277 204245507 /nfs/dbraw/zinc/24/55/07/204245507.db2.gz MBOCMNLLWVXETH-NSHDSACASA-N -1 1 375.450 2.248 50 0 GEAAMM Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)[N-]c2ccccc2F)c(C)n1C ZINC000009685196 204320407 /nfs/dbraw/zinc/32/04/07/204320407.db2.gz JDODGCBOCAGLOZ-UHFFFAOYSA-N -1 1 395.456 2.054 50 0 GEAAMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCC(Cn2cc(C3CC3)nn2)CC1 ZINC000048246255 205115281 /nfs/dbraw/zinc/11/52/81/205115281.db2.gz QSXMSKRJHRZXLN-UHFFFAOYSA-N -1 1 378.436 2.357 50 0 GEAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)NCc1cccc(N(C)C)c1 ZINC000058298316 205172518 /nfs/dbraw/zinc/17/25/18/205172518.db2.gz KLRVRAXKARBPRY-UHFFFAOYSA-N -1 1 377.448 2.065 50 0 GEAAMM COc1c(F)ccc(C(=O)N2CCC(c3cc(CC(=O)[O-])[nH]n3)CC2)c1F ZINC000067673398 205252617 /nfs/dbraw/zinc/25/26/17/205252617.db2.gz DCHYQXKOEREVLR-UHFFFAOYSA-N -1 1 379.363 2.343 50 0 GEAAMM Cc1nc2cc(OCc3nc(C(=O)N[C@@H](C)c4nn[n-]n4)co3)ccc2s1 ZINC000067833779 205262870 /nfs/dbraw/zinc/26/28/70/205262870.db2.gz FPVGRYNIRWAXHN-QMMMGPOBSA-N -1 1 385.409 2.176 50 0 GEAAMM O=C(c1cnc(C2CC2)[n-]c1=O)N1CCC([C@H](O)CCc2ccccc2)CC1 ZINC000077357991 205361594 /nfs/dbraw/zinc/36/15/94/205361594.db2.gz VQAPAZGQQPIZSE-LJQANCHMSA-N -1 1 381.476 2.493 50 0 GEAAMM COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(O)nc2cc(C)ccn2c1=O ZINC000096115388 206118408 /nfs/dbraw/zinc/11/84/08/206118408.db2.gz IPOUICAGSKZITC-CQSZACIVSA-N -1 1 382.372 2.102 50 0 GEAAMM COc1ccc(Cc2[n-][nH]c(=O)c2[C@H](CC(N)=O)c2ccc3c(c2)OCO3)cc1 ZINC000253408113 206144926 /nfs/dbraw/zinc/14/49/26/206144926.db2.gz KKZKIRXAKXBGMQ-OAHLLOKOSA-N -1 1 395.415 2.038 50 0 GEAAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CCCC[C@@H]32)C1=O ZINC000008694598 206224455 /nfs/dbraw/zinc/22/44/55/206224455.db2.gz KKHFBLCKRFGXQC-DYVFJYSZSA-N -1 1 381.354 2.315 50 0 GEAAMM CN1C(=O)[N-]C(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCCC[C@H]32)C1=O ZINC000248028087 536323037 /nfs/dbraw/zinc/32/30/37/536323037.db2.gz KKHFBLCKRFGXQC-SUMWQHHRSA-N -1 1 381.354 2.315 50 0 GEAAMM O=C(N[C@@H]1COc2ccccc2C1)c1cnc(COc2ccccc2)[n-]c1=O ZINC000096161873 570216961 /nfs/dbraw/zinc/21/69/61/570216961.db2.gz ZGBOYSGVCRTYMF-HNNXBMFYSA-N -1 1 377.400 2.495 50 0 GEAAMM CC(C)=CCN1CC2(CC1=O)CCN(Cc1cc(=O)n3[n-]c(C)cc3n1)CC2 ZINC000102489126 570289558 /nfs/dbraw/zinc/28/95/58/570289558.db2.gz HCLJFPBRERFLON-UHFFFAOYSA-N -1 1 383.496 2.112 50 0 GEAAMM CN(CCCNC(=O)c1nc2ccccc2c(=O)[n-]1)C(=O)c1ccc(Cl)cc1 ZINC000022471261 570317952 /nfs/dbraw/zinc/31/79/52/570317952.db2.gz ZAQSVCITTPNURX-UHFFFAOYSA-N -1 1 398.850 2.469 50 0 GEAAMM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OC(F)(F)O4)ccc21 ZINC000022903578 570333143 /nfs/dbraw/zinc/33/31/43/570333143.db2.gz SWNJRZFJFKPOCO-UHFFFAOYSA-N -1 1 384.316 2.254 50 0 GEAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CN2CCC(C)CC2)c1 ZINC000330645145 570480713 /nfs/dbraw/zinc/48/07/13/570480713.db2.gz TUNCPSSEZMFVOD-UHFFFAOYSA-N -1 1 383.514 2.093 50 0 GEAAMM Cc1ccc2c(c1)CCCN2C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000030031443 570485662 /nfs/dbraw/zinc/48/56/62/570485662.db2.gz KQIGMKQTXVOQGE-UHFFFAOYSA-N -1 1 396.491 2.135 50 0 GEAAMM CN(C)S(=O)(=O)c1cccc([N-]c2nnc(-c3ccc4c(c3)OCO4)o2)c1 ZINC000006590268 570487141 /nfs/dbraw/zinc/48/71/41/570487141.db2.gz UJYKJFHIYQFYIA-UHFFFAOYSA-N -1 1 388.405 2.459 50 0 GEAAMM O=C1C[C@H](c2ccc(S(=O)(=O)[N-]c3ccc(N4CCCC4=O)cc3)cc2)CN1 ZINC000012429114 570658203 /nfs/dbraw/zinc/65/82/03/570658203.db2.gz KSIBWVBIZNRGBZ-HNNXBMFYSA-N -1 1 399.472 2.218 50 0 GEAAMM COC(=O)Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)n1 ZINC000007029533 570742827 /nfs/dbraw/zinc/74/28/27/570742827.db2.gz WWEAQUVYFRNVGU-NSHDSACASA-N -1 1 389.433 2.220 50 0 GEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCN(c2ccccn2)CC1 ZINC000013624656 570763433 /nfs/dbraw/zinc/76/34/33/570763433.db2.gz KHFABWOWDWCWOE-UHFFFAOYSA-N -1 1 379.416 2.093 50 0 GEAAMM COc1cc(-c2n[n-]c(=S)n2CCCN2CCOCC2)cc(OC)c1OC ZINC000013692274 570776358 /nfs/dbraw/zinc/77/63/58/570776358.db2.gz KHHUUYXZKYOLLX-UHFFFAOYSA-N -1 1 394.497 2.356 50 0 GEAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000012508186 570824121 /nfs/dbraw/zinc/82/41/21/570824121.db2.gz RGJULJLAPTULAG-UHFFFAOYSA-N -1 1 390.417 2.321 50 0 GEAAMM C[C@@]1(c2ccc([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)cc2)NC(=O)NC1=O ZINC000032818926 570831473 /nfs/dbraw/zinc/83/14/73/570831473.db2.gz GSSRTAKSSNUHSI-INIZCTEOSA-N -1 1 397.815 2.335 50 0 GEAAMM COc1ccccc1-n1c([O-])c(C2=NN[C@@H](c3sccc3C)C2)c(=O)[nH]c1=O ZINC000101762882 570833368 /nfs/dbraw/zinc/83/33/68/570833368.db2.gz GLQPAAJBYNNVHP-GFCCVEGCSA-N -1 1 398.444 2.049 50 0 GEAAMM CCc1ccc(-n2nc3c4cc(C(=O)NCCO)ccc4[n-]cc-3c2=O)cc1 ZINC000101827646 570835836 /nfs/dbraw/zinc/83/58/36/570835836.db2.gz PCCGIRQNHTZTKA-UHFFFAOYSA-N -1 1 376.416 2.103 50 0 GEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)COc2cccc(OC)c2)n1 ZINC000007420383 570839259 /nfs/dbraw/zinc/83/92/59/570839259.db2.gz NJJJZXASKPPFBN-UHFFFAOYSA-N -1 1 397.435 2.243 50 0 GEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2ccc3c(c2)OCO3)n1 ZINC000007420240 570839436 /nfs/dbraw/zinc/83/94/36/570839436.db2.gz OCYQBRBLNMGADH-UHFFFAOYSA-N -1 1 381.392 2.198 50 0 GEAAMM CCN(CC(N)=O)C(=O)c1cccc([N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000170609997 570866462 /nfs/dbraw/zinc/86/64/62/570866462.db2.gz NIQICKOGFPNJPI-UHFFFAOYSA-N -1 1 389.477 2.052 50 0 GEAAMM CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OC(F)(F)O4)ccc21 ZINC000012584455 570880506 /nfs/dbraw/zinc/88/05/06/570880506.db2.gz MFEOSCDJPDPHFJ-UHFFFAOYSA-N -1 1 382.344 2.328 50 0 GEAAMM COc1cccc(OCC(=O)Nc2cc(C3CC3)nn2-c2nc(C)cc(=O)[n-]2)c1 ZINC000012123426 570959868 /nfs/dbraw/zinc/95/98/68/570959868.db2.gz NYXADDMYYCDWJV-UHFFFAOYSA-N -1 1 395.419 2.168 50 0 GEAAMM O=C1[N-]C(=O)[C@@H](Cc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)S1 ZINC000001395199 570979188 /nfs/dbraw/zinc/97/91/88/570979188.db2.gz VCFJRLJSEINMOA-MRXNPFEDSA-N -1 1 390.486 2.102 50 0 GEAAMM CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cc(F)ccc1F)CC(=O)N2 ZINC000046075766 571019508 /nfs/dbraw/zinc/01/95/08/571019508.db2.gz NZAFBYABTVKPHO-QMMMGPOBSA-N -1 1 380.376 2.225 50 0 GEAAMM CC(C)(C(=O)N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)[O-])C1)c1ccccc1 ZINC000092066124 571043959 /nfs/dbraw/zinc/04/39/59/571043959.db2.gz KZGZMYOIXYHYLA-MJGOQNOKSA-N -1 1 388.508 2.378 50 0 GEAAMM O=C([O-])c1cc(S(=O)(=O)N2CCN3CCC[C@H]3C2)c(Cl)cc1Cl ZINC000249373820 601241259 /nfs/dbraw/zinc/24/12/59/601241259.db2.gz GBZSOWUCDWRVSX-VIFPVBQESA-N -1 1 379.265 2.160 50 0 GEAAMM O=C(NCCCN1CCOCC1)c1cc(=O)c2c(Cl)cc(Cl)cc2[n-]1 ZINC000096562091 643089974 /nfs/dbraw/zinc/08/99/74/643089974.db2.gz FCGZFXHCVMQMCM-UHFFFAOYSA-N -1 1 384.263 2.287 50 0 GEAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1 ZINC000006623493 531529435 /nfs/dbraw/zinc/52/94/35/531529435.db2.gz ZZNXEGSUYWNQCP-UHFFFAOYSA-N -1 1 384.454 2.411 50 0 GEAAMM COC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000017194034 531572120 /nfs/dbraw/zinc/57/21/20/531572120.db2.gz JENOUMXOKMRUBZ-DETPVDSQSA-N -1 1 381.226 2.106 50 0 GEAAMM CC(C)NC(=O)CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[n-]n21 ZINC000021911309 531590817 /nfs/dbraw/zinc/59/08/17/531590817.db2.gz GLXVTEUYNCECSD-UHFFFAOYSA-N -1 1 377.857 2.355 50 0 GEAAMM Cc1nc2nc[n-]n2c(=O)c1CCOC(=O)c1cccc(F)c1Br ZINC000328591046 532793763 /nfs/dbraw/zinc/79/37/63/532793763.db2.gz HUVSVJOIXGMRAL-UHFFFAOYSA-N -1 1 395.188 2.027 50 0 GEAAMM O=C(CCN1C(=O)c2ccccc2C1=O)OCc1cc(=O)oc2cc([O-])ccc12 ZINC000003452476 204007441 /nfs/dbraw/zinc/00/74/41/204007441.db2.gz CMHSKHTVDUWUIV-UHFFFAOYSA-N -1 1 393.351 2.228 50 0 GEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1S(N)(=O)=O ZINC000005882725 204156179 /nfs/dbraw/zinc/15/61/79/204156179.db2.gz FKZGZPWBHIVWRB-UHFFFAOYSA-N -1 1 392.458 2.297 50 0 GEAAMM CC(C)Cn1c(=S)[n-]nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000006171065 204167799 /nfs/dbraw/zinc/16/77/99/204167799.db2.gz MZTUDDKHXSNMNQ-UHFFFAOYSA-N -1 1 382.511 2.285 50 0 GEAAMM CS(=O)(=O)[N-]c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O ZINC000005602383 204143553 /nfs/dbraw/zinc/14/35/53/204143553.db2.gz YBNIAQGCKLCPKM-UHFFFAOYSA-N -1 1 376.843 2.218 50 0 GEAAMM CCCc1cc(=O)[n-]c(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)n1 ZINC000006466026 204180290 /nfs/dbraw/zinc/18/02/90/204180290.db2.gz MLCQEORGSANAQO-UHFFFAOYSA-N -1 1 395.506 2.093 50 0 GEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)O[C@@H](C)C(N)=O)c2)c1 ZINC000007704934 204248097 /nfs/dbraw/zinc/24/80/97/204248097.db2.gz NEMLFRGBQJLCOR-ZDUSSCGKSA-N -1 1 376.434 2.135 50 0 GEAAMM C[C@H](NC(=O)CSc1nc(N)cc(=O)[n-]1)c1ccccc1Br ZINC000008735270 204287008 /nfs/dbraw/zinc/28/70/08/204287008.db2.gz XNJYKOOQMJQEDA-QMMMGPOBSA-N -1 1 383.271 2.496 50 0 GEAAMM CC(Nc1ccc(C(=O)[O-])cc1)=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000009016148 204297363 /nfs/dbraw/zinc/29/73/63/204297363.db2.gz INIKVGCLJOGMFE-FOWTUZBSSA-N -1 1 379.372 2.349 50 0 GEAAMM COc1ccccc1NC(=O)c1ccc(S(=O)(=O)[N-]Cc2ccccn2)o1 ZINC000035597572 204269332 /nfs/dbraw/zinc/26/93/32/204269332.db2.gz MDVHIDOYOOMOHB-UHFFFAOYSA-N -1 1 387.417 2.414 50 0 GEAAMM CC(C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)NCC3)cc1 ZINC000070638315 205022938 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