smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc(C(=O)[O-])c1OC ZINC000737902935 600529779 /nfs/dbraw/zinc/52/97/79/600529779.db2.gz QDSODKPFOPGSMP-UHFFFAOYSA-N -2 2 385.354 0.484 20 0 GCADLL O=C([O-])Cn1cc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])OCCO3)cn1 ZINC000833274588 600672995 /nfs/dbraw/zinc/67/29/95/600672995.db2.gz GBRARLOGXGCQQF-UHFFFAOYSA-N -2 2 383.338 0.238 20 0 GCADLL O=C([O-])CNC(=O)c1ccc(S(=O)(=O)Nc2csnc2C(=O)[O-])cc1 ZINC000833252906 602201744 /nfs/dbraw/zinc/20/17/44/602201744.db2.gz AQOGERRTQVDTME-UHFFFAOYSA-N -2 2 385.379 0.457 20 0 GCADLL COc1ccc(O)c(S(=O)(=O)Nc2ccc(C(=O)NCCC(N)=O)cc2)c1 ZINC000431169056 1186151318 /nfs/dbraw/zinc/15/13/18/1186151318.db2.gz KVQVELXAYGEJKL-UHFFFAOYSA-N -2 2 393.421 0.807 20 0 GCADLL CS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)c1 ZINC001185605557 1205925503 /nfs/dbraw/zinc/92/55/03/1205925503.db2.gz ZBWPVSWZTHHETD-UHFFFAOYSA-N -2 2 395.422 0.777 20 0 GCADLL O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(NS(=O)(=O)c2ccoc2)c1 ZINC001188610061 1205987758 /nfs/dbraw/zinc/98/77/58/1205987758.db2.gz GTPILOXSGFVFDT-UHFFFAOYSA-N -2 2 383.381 0.574 20 0 GCADLL O=C([O-])Cc1cc(=O)n(-c2ccc(C(=O)NC3(c4nn[n-]n4)CCCC3)cc2)[nH]1 ZINC000739876735 600185668 /nfs/dbraw/zinc/18/56/68/600185668.db2.gz HPCSNFRYEAGXGW-UHFFFAOYSA-N -2 2 397.395 0.505 20 0 GCADLL COC(=O)c1ccc(C(=O)[O-])c(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c1 ZINC000833714921 604714258 /nfs/dbraw/zinc/71/42/58/604714258.db2.gz LBVRIHLNAACZPV-UHFFFAOYSA-N -2 2 383.338 0.404 20 0 GCADLL Cc1nnc(NS(=O)(=O)CCCS(=O)(=O)NCc2ccno2)s1 ZINC000349611807 530911591 /nfs/dbraw/zinc/91/15/91/530911591.db2.gz HRVMYMZZZZVUCG-UHFFFAOYSA-N -2 2 381.461 0.086 20 0 GCADLL O=C([O-])CCC(=O)c1cccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c1 ZINC000833222946 602308478 /nfs/dbraw/zinc/30/84/78/602308478.db2.gz IGZSAAJSWBSYOT-UHFFFAOYSA-N -2 2 381.366 0.816 20 0 GCADLL Cc1cc(C(=O)N(C)C(C)(C)C[NH+]2CCOCC2)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000516740331 1195088574 /nfs/dbraw/zinc/08/85/74/1195088574.db2.gz YKSDELAOZFQKRP-UHFFFAOYSA-N -2 2 375.429 0.927 20 0 GCADLL O=C([O-])C(F)(F)C(F)(F)C(=O)NCC[N-]C(=O)C(F)(F)Br ZINC001180180848 1205818535 /nfs/dbraw/zinc/81/85/35/1205818535.db2.gz UYERAGGFNUEWOJ-UHFFFAOYSA-N -2 2 389.046 0.562 20 0 GCADLL O=C([O-])Cn1cc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])OCCCO3)cn1 ZINC000833275458 600673868 /nfs/dbraw/zinc/67/38/68/600673868.db2.gz YVUCGONKDNZQKR-UHFFFAOYSA-N -2 2 397.365 0.628 20 0 GCADLL Cc1cc(C(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC000738336106 600678063 /nfs/dbraw/zinc/67/80/63/600678063.db2.gz WHHQYQWWUBTKNL-UHFFFAOYSA-N -2 2 397.347 0.811 20 0 GCADLL COC(=O)Cn1ncc(NS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)c1C ZINC000475840026 1197276031 /nfs/dbraw/zinc/27/60/31/1197276031.db2.gz WXAUWQCYUSLEIY-UHFFFAOYSA-N -2 2 378.366 0.049 20 0 GCADLL CCC[C@H](NC(=O)c1ccc(-n2[nH]c(CC(=O)[O-])cc2=O)cc1)c1nn[n-]n1 ZINC000829230207 978996190 /nfs/dbraw/zinc/99/61/90/978996190.db2.gz HVCLXNFNUYUOLQ-ZDUSSCGKSA-N -2 2 385.384 0.577 20 0 GCADLL CC(C)(NC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)c1nn[nH]n1 ZINC000569728991 530310253 /nfs/dbraw/zinc/31/02/53/530310253.db2.gz RYDHKZBKDDTCPR-UHFFFAOYSA-N -2 2 393.256 0.836 20 0 GCADLL O=C([O-])Cn1cc(S(=O)(=O)Nc2ccccc2-n2ccc(C(=O)[O-])n2)cn1 ZINC000833274172 600684333 /nfs/dbraw/zinc/68/43/33/600684333.db2.gz SFJOJVYXWPFMET-UHFFFAOYSA-N -2 2 391.365 0.652 20 0 GCADLL Cc1cc(C(=O)N(C)CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000279313719 1192518748 /nfs/dbraw/zinc/51/87/48/1192518748.db2.gz NSHQMFOSTXKBRC-TXEJJXNPSA-N -2 2 375.429 0.926 20 0 GCADLL O=S(=O)(C[C@H]1CCCO1)Nc1cc(N2CCCS2(=O)=O)ccc1O ZINC000530654771 530154627 /nfs/dbraw/zinc/15/46/27/530154627.db2.gz IMHKQHLXTRNIOV-GFCCVEGCSA-N -2 2 376.456 0.853 20 0 GCADLL O=S(=O)(C[C@@H]1CCCO1)Nc1cc(N2CCCS2(=O)=O)ccc1O ZINC000530654772 530154654 /nfs/dbraw/zinc/15/46/54/530154654.db2.gz IMHKQHLXTRNIOV-LBPRGKRZSA-N -2 2 376.456 0.853 20 0 GCADLL Cc1ccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)c(C)c1OCC(=O)[O-] ZINC000738655440 600529558 /nfs/dbraw/zinc/52/95/58/600529558.db2.gz VOWJPRRCNLLVSY-UHFFFAOYSA-N -2 2 383.382 0.849 20 0 GCADLL O=C([O-])COc1ccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc1Cl ZINC000739826905 600530261 /nfs/dbraw/zinc/53/02/61/600530261.db2.gz YSJKMOCPWWDSEK-UHFFFAOYSA-N -2 2 389.773 0.885 20 0 GCADLL O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)NC1(c2nn[nH]n2)CC1 ZINC000570560185 530321543 /nfs/dbraw/zinc/32/15/43/530321543.db2.gz YTJAEQWXCDJDAA-UHFFFAOYSA-N -2 2 391.240 0.590 20 0 GCADLL COc1cc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c(C(=O)[O-])cc1OC ZINC000832030066 600672349 /nfs/dbraw/zinc/67/23/49/600672349.db2.gz DEYGMALEQUICTF-UHFFFAOYSA-N -2 2 385.354 0.484 20 0 GCADLL O=C([O-])Cn1cc(S(=O)(=O)Nc2cc3c(c(C(=O)[O-])c2)OCCO3)cn1 ZINC000833275007 601388030 /nfs/dbraw/zinc/38/80/30/601388030.db2.gz PWUBQVSXYYQIHH-UHFFFAOYSA-N -2 2 383.338 0.238 20 0 GCADLL O=C([O-])c1ccc(O)c(S(=O)(=O)Nc2ccc(-n3nn[n-]c3=O)cc2)c1 ZINC000436890463 1195045025 /nfs/dbraw/zinc/04/50/25/1195045025.db2.gz BSDJVSHBAQIGIX-UHFFFAOYSA-N -2 2 377.338 0.573 20 0 GCADLL CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)[C@@H](C)C(=O)[O-])cc2[nH]c1=S ZINC001597860028 989633489 /nfs/dbraw/zinc/63/34/89/989633489.db2.gz HYUJIDFISUYGDC-ZETCQYMHSA-N -2 2 385.423 0.238 20 0 GCADLL COC(=O)c1c[nH]c(C(=O)OC)c1NS(=O)(=O)c1ccc(C(=O)OC)nc1 ZINC000583277594 1186815369 /nfs/dbraw/zinc/81/53/69/1186815369.db2.gz CJVZVIVRFWSEDF-UHFFFAOYSA-N -2 2 397.365 0.570 20 0 GCADLL CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3nn[nH]n3)c2)cn1 ZINC000481842293 530781217 /nfs/dbraw/zinc/78/12/17/530781217.db2.gz YKGLZVMQSXWFMS-UHFFFAOYSA-N -2 2 380.411 0.466 20 0 GCADLL Cc1cc(CNS(=O)(=O)CCCS(=O)(=O)Nc2nnc(C)s2)on1 ZINC000349561412 530906764 /nfs/dbraw/zinc/90/67/64/530906764.db2.gz CTGRDOJYOWVEPG-UHFFFAOYSA-N -2 2 395.488 0.394 20 0 GCADLL COc1ccc(NC(=C(F)C(=O)[O-])c2c(O)[nH]c(=S)[nH]c2=O)c(OC)c1 ZINC001599585548 993608145 /nfs/dbraw/zinc/60/81/45/993608145.db2.gz DDBQGZASNGZITP-SNVBAGLBSA-N -3 2 383.357 0.323 20 0 GCADLL CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])cc2[nH]c1=S ZINC000737296045 600465073 /nfs/dbraw/zinc/46/50/73/600465073.db2.gz SRCUHPXUYTXLOV-UHFFFAOYSA-N -2 2 399.450 0.630 20 0 GCADLL Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000462068302 601119794 /nfs/dbraw/zinc/11/97/94/601119794.db2.gz RSEMLGUJOSAAAS-UHFFFAOYSA-N -2 2 382.350 0.901 20 0 GCADLL Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)Nc1nc(S(C)(=O)=O)n[n-]1 ZINC000512575835 1192909698 /nfs/dbraw/zinc/90/96/98/1192909698.db2.gz BTLHIPMNXXBIPP-UHFFFAOYSA-N -2 2 379.402 0.145 20 0 GCADLL O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cccnc2-n2cncn2)c1 ZINC000509558218 1195257446 /nfs/dbraw/zinc/25/74/46/1195257446.db2.gz QWCLUAOZHTWWCM-UHFFFAOYSA-N -2 2 389.349 0.860 20 0 GCADLL C[C@@H]1CCN(C(=O)CNC(=O)c2ncccc2O)C[C@@H]1NC(=O)C(F)(F)F ZINC001168016162 1196042080 /nfs/dbraw/zinc/04/20/80/1196042080.db2.gz QKQJHFXLHAWOPJ-ZJUUUORDSA-N -2 2 388.346 0.433 20 0 GCADLL COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cn1 ZINC000548525358 1186299080 /nfs/dbraw/zinc/29/90/80/1186299080.db2.gz DEJPJGHEPZJQPC-UHFFFAOYSA-N -2 2 383.338 0.253 20 0 GCADLL COC(=O)Cn1ncc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC000475823812 1197249202 /nfs/dbraw/zinc/24/92/02/1197249202.db2.gz GWHDAYGCPIBKJZ-UHFFFAOYSA-N -2 2 397.365 0.562 20 0 GCADLL O=C([O-])Cn1cc(NS(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cn1 ZINC000739911606 600531422 /nfs/dbraw/zinc/53/14/22/600531422.db2.gz FPPTWNPJHIAOSM-UHFFFAOYSA-N -2 2 383.338 0.238 20 0 GCADLL O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)cc1 ZINC000833253204 601127677 /nfs/dbraw/zinc/12/76/77/601127677.db2.gz PFWWKSPMLGGPBF-UHFFFAOYSA-N -2 2 394.361 0.706 20 0 GCADLL NC(=O)CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000068216173 1186318018 /nfs/dbraw/zinc/31/80/18/1186318018.db2.gz SRYJQKKXUGNCMT-UHFFFAOYSA-N -2 2 389.389 0.625 20 0 GCADLL CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)[C@H](C)C(=O)[O-])cc2[nH]c1=S ZINC001597860027 989633323 /nfs/dbraw/zinc/63/33/23/989633323.db2.gz HYUJIDFISUYGDC-SSDOTTSWSA-N -2 2 385.423 0.238 20 0 GCADLL CCC[C@@H](NC(=O)c1ccc(-n2[nH]c(CC(=O)[O-])cc2=O)cc1)c1nn[n-]n1 ZINC000829230204 978996002 /nfs/dbraw/zinc/99/60/02/978996002.db2.gz HVCLXNFNUYUOLQ-CYBMUJFWSA-N -2 2 385.384 0.577 20 0 GCADLL COc1ccc(NC(=C(F)C(=O)[O-])c2c(O)[nH]c(=S)[nH]c2=O)c(OC)c1 ZINC001599585547 993608104 /nfs/dbraw/zinc/60/81/04/993608104.db2.gz DDBQGZASNGZITP-JTQLQIEISA-N -3 2 383.357 0.323 20 0 GCADLL COCCn1cc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)cn1 ZINC000269353748 530239199 /nfs/dbraw/zinc/23/91/99/530239199.db2.gz NPBDPZJAIBNRMA-UHFFFAOYSA-N -2 2 392.434 0.841 20 0 GCADLL O=C([O-])CCC(=O)c1ccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc1 ZINC000833222867 601250334 /nfs/dbraw/zinc/25/03/34/601250334.db2.gz DZZBSFPAHHOTLA-UHFFFAOYSA-N -2 2 381.366 0.816 20 0 GCADLL