smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3cccs3)C[C@@H]2C)c1 ZINC000032971169 569603614 /nfs/dbraw/zinc/60/36/14/569603614.db2.gz GPIKEMZRZYDPBS-KRWDZBQOSA-N -1 2 471.604 4.271 50 0 JIAALM Cn1c(=O)c(C(c2ccc(F)cc2)c2c(O)c3ccccc3n(C)c2=O)c([O-])c2ccccc21 ZINC000018199520 556307006 /nfs/dbraw/zinc/30/70/06/556307006.db2.gz CNOJFDYDHZOMHX-UHFFFAOYSA-N -1 2 456.473 4.121 50 0 JIAALM O=C([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000032961776 556579092 /nfs/dbraw/zinc/57/90/92/556579092.db2.gz LDEHLFPPMAUCFW-UHFFFAOYSA-N -1 2 477.995 4.227 50 0 JIAALM COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(C(=O)[O-])cc2)CC(=O)O4)cc1O ZINC000217672950 569880977 /nfs/dbraw/zinc/88/09/77/569880977.db2.gz CTLQYIIJCWDVHL-HNNXBMFYSA-N -1 2 474.421 4.019 50 0 biogenic JIAALM C[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(Br)s2)C1 ZINC000058013935 195362440 /nfs/dbraw/zinc/36/24/40/195362440.db2.gz QFAMGRSIPBAABH-LLVKDONJSA-N -1 2 459.387 4.246 50 0 JIAALM COc1ccccc1NS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1Cl ZINC000009373556 555135379 /nfs/dbraw/zinc/13/53/79/555135379.db2.gz WAZVNGAGDZXZQQ-UHFFFAOYSA-N -1 2 458.970 4.012 50 0 JIAALM Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3cccs3)CC2)c1C ZINC000032961865 556579450 /nfs/dbraw/zinc/57/94/50/556579450.db2.gz UEEYBUSQWNMYNL-UHFFFAOYSA-N -1 2 471.604 4.191 50 0 JIAALM COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[P@@](=O)([O-])O ZINC000001995108 554008483 /nfs/dbraw/zinc/00/84/83/554008483.db2.gz HUXIAXQSTATULQ-UHFFFAOYSA-N -1 2 452.197 4.335 50 0 in-vitro JIAALM COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[P@](=O)([O-])O ZINC000001995108 554008486 /nfs/dbraw/zinc/00/84/86/554008486.db2.gz HUXIAXQSTATULQ-UHFFFAOYSA-N -1 2 452.197 4.335 50 0 in-vitro JIAALM Cc1cc(C)nc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cc(C)cc(C)n2)c1 ZINC000015276819 555892248 /nfs/dbraw/zinc/89/22/48/555892248.db2.gz POIXNGITVASQDG-UHFFFAOYSA-N -1 2 496.614 4.465 50 0 JIAALM CC1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(Br)s2)CC1 ZINC000058013931 195362408 /nfs/dbraw/zinc/36/24/08/195362408.db2.gz WLUUEVVHEKUHFZ-UHFFFAOYSA-N -1 2 459.387 4.246 50 0 JIAALM Cc1cc(C)nc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1 ZINC000000671758 553745679 /nfs/dbraw/zinc/74/56/79/553745679.db2.gz UGCDZOVTMUIBRO-UHFFFAOYSA-N -1 2 487.390 4.002 50 0 JIAALM CN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397354 569688106 /nfs/dbraw/zinc/68/81/06/569688106.db2.gz DSSKYTYHCNLPBM-UHFFFAOYSA-N -1 2 482.381 4.041 50 0 JIAALM COc1ccccc1[N-]S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2F)ccc1Cl ZINC000016125061 524642542 /nfs/dbraw/zinc/64/25/42/524642542.db2.gz VUTGRODUOVJRNJ-UHFFFAOYSA-N -1 2 488.921 4.228 50 0 JIAALM O=C([N-]C(=O)c1ccc(Cl)cc1)OCCCCOC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000008437290 554588159 /nfs/dbraw/zinc/58/81/59/554588159.db2.gz WMGVBHCRCVCKSZ-UHFFFAOYSA-N -1 2 453.278 4.207 50 0 JIAALM CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000063601022 569615699 /nfs/dbraw/zinc/61/56/99/569615699.db2.gz TXRXYXGMZMDCIK-UHFFFAOYSA-N -1 2 483.015 4.452 50 0 JIAALM COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000217596594 569880446 /nfs/dbraw/zinc/88/04/46/569880446.db2.gz JUVKLQBTRIGKAP-IBGZPJMESA-N -1 2 460.438 4.264 50 0 biogenic JIAALM O=C([O-])c1ccc(N2CCN(c3cccc(Cl)c3)CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000032961713 556578638 /nfs/dbraw/zinc/57/86/38/556578638.db2.gz LUBHPKIWPMBPKR-UHFFFAOYSA-N -1 2 477.995 4.227 50 0 JIAALM COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(C(=O)[O-])cc2)CC(=O)O4)cc1O ZINC000217672873 569881006 /nfs/dbraw/zinc/88/10/06/569881006.db2.gz CTLQYIIJCWDVHL-OAHLLOKOSA-N -1 2 474.421 4.019 50 0 biogenic JIAALM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Cl)ccc1Cl ZINC000002989037 194196074 /nfs/dbraw/zinc/19/60/74/194196074.db2.gz PVMIDMRPYBSZLR-UHFFFAOYSA-N -1 2 464.377 4.052 50 0 JIAALM COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1N(C)Cc1ccccc1 ZINC000033253909 524252154 /nfs/dbraw/zinc/25/21/54/524252154.db2.gz HZEYDOGCJRCAFE-UHFFFAOYSA-N -1 2 460.939 4.484 50 0 JIAALM Cc1cc(S(=O)(=O)Nc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)sc1C(=O)[O-] ZINC000048309030 525420631 /nfs/dbraw/zinc/42/06/31/525420631.db2.gz VVJIZEMAFQFXPG-UHFFFAOYSA-N -1 2 464.952 4.486 50 0 JIAALM CCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397227 569687898 /nfs/dbraw/zinc/68/78/98/569687898.db2.gz LJFRMGMKFYBLPW-UHFFFAOYSA-N -1 2 451.957 4.322 50 0 JIAALM Cc1cc(S(=O)(=O)[N-]c2cccc(NS(=O)(=O)c3ccc(Cl)c(C)c3)n2)ccc1Cl ZINC000095946292 569731078 /nfs/dbraw/zinc/73/10/78/569731078.db2.gz PZBQEKJVQWOOGQ-UHFFFAOYSA-N -1 2 486.402 4.607 50 0 JIAALM O=C([O-])c1cnc(N2CCCCCCC2)c(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000064844011 569638074 /nfs/dbraw/zinc/63/80/74/569638074.db2.gz DDMCFKIBYZVFRB-UHFFFAOYSA-N -1 2 474.402 4.175 50 0 JIAALM CCCCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397490 569688141 /nfs/dbraw/zinc/68/81/41/569688141.db2.gz KFPVPONAETWNKT-UHFFFAOYSA-N -1 2 462.391 4.031 50 0 JIAALM COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccccc5)oc-4c32)ccc1OCC(=O)[O-] ZINC000096116267 569735334 /nfs/dbraw/zinc/73/53/34/569735334.db2.gz GGDNIJLHUSJKEP-MRXNPFEDSA-N -1 2 488.448 4.079 50 0 biogenic JIAALM COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000217596516 569880441 /nfs/dbraw/zinc/88/04/41/569880441.db2.gz JUVKLQBTRIGKAP-LJQANCHMSA-N -1 2 460.438 4.264 50 0 biogenic JIAALM CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1OCc1ccccc1 ZINC000001140181 194044472 /nfs/dbraw/zinc/04/44/72/194044472.db2.gz BQAGCZOHPAPPRZ-STZFKDTASA-N -1 2 486.480 4.029 50 0 JIAALM Cc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)[O-])CC2)c1C ZINC000032961632 556578408 /nfs/dbraw/zinc/57/84/08/556578408.db2.gz DSUDEGFEURMLNC-UHFFFAOYSA-N -1 2 471.604 4.191 50 0 JIAALM COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)[O-])cnc1N1CCCCCCC1 ZINC000064844025 569638080 /nfs/dbraw/zinc/63/80/80/569638080.db2.gz HJJJRUIAOSNJRS-UHFFFAOYSA-N -1 2 453.948 4.013 50 0 JIAALM O=C([O-])c1cc(NS(=O)(=O)c2cccs2)cnc1N1CCC(Cc2ccccc2)CC1 ZINC000035397244 569687903 /nfs/dbraw/zinc/68/79/03/569687903.db2.gz DTHAZBLLROLQJS-UHFFFAOYSA-N -1 2 457.577 4.101 50 0 JIAALM Cc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000032962119 569602902 /nfs/dbraw/zinc/60/29/02/569602902.db2.gz PJTIBPBPPQYBQJ-KRWDZBQOSA-N -1 2 471.604 4.271 50 0 JIAALM CCCCN(CC)c1ncc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000064843948 569638064 /nfs/dbraw/zinc/63/80/64/569638064.db2.gz RUVQWZQVGZUQRU-UHFFFAOYSA-N -1 2 462.391 4.031 50 0 JIAALM O=C([O-])c1ccc(N2CCCCCC2)c(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000058013932 195362453 /nfs/dbraw/zinc/36/24/53/195362453.db2.gz QBRAQVQJQNUYJW-UHFFFAOYSA-N -1 2 459.387 4.390 50 0 JIAALM Cc1ccc(C)c(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)[O-])CC2)c1 ZINC000032961637 556578496 /nfs/dbraw/zinc/57/84/96/556578496.db2.gz VFNLOPSZDHDVAO-UHFFFAOYSA-N -1 2 471.604 4.191 50 0 JIAALM Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1C(=O)[O-] ZINC000019800849 556378192 /nfs/dbraw/zinc/37/81/92/556378192.db2.gz UHIJYWDECJWNMU-UHFFFAOYSA-N -1 2 480.524 4.140 50 0 JIAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Br)s2)cnc1N1CCCCCCC1 ZINC000035397599 569688255 /nfs/dbraw/zinc/68/82/55/569688255.db2.gz ZHFOTIPSBQLBGM-UHFFFAOYSA-N -1 2 474.402 4.175 50 0 JIAALM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(C(F)(F)F)ccc1Cl ZINC000002662740 554275867 /nfs/dbraw/zinc/27/58/67/554275867.db2.gz NVHWXMWUXXRXPE-UHFFFAOYSA-N -1 2 497.929 4.417 50 0 JIAALM CC1CCN(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2C(=O)[O-])CC1 ZINC000032962066 569602890 /nfs/dbraw/zinc/60/28/90/569602890.db2.gz HCHXKVIDPKMLHA-UHFFFAOYSA-N -1 2 459.387 4.246 50 0 JIAALM COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc(N2CCCCCCC2)c(C(=O)[O-])c1 ZINC000035397605 569688329 /nfs/dbraw/zinc/68/83/29/569688329.db2.gz TVAURTQJMIUVAZ-UHFFFAOYSA-N -1 2 453.948 4.013 50 0 JIAALM COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116061 569735155 /nfs/dbraw/zinc/73/51/55/569735155.db2.gz WMHWHQVRDUMREO-KRWDZBQOSA-N -1 2 460.438 4.264 50 0 biogenic JIAALM COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116061 569735156 /nfs/dbraw/zinc/73/51/56/569735156.db2.gz WMHWHQVRDUMREO-KRWDZBQOSA-N -1 2 460.438 4.264 50 0 biogenic JIAALM COc1ccccc1[N-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)Nc1ccccc1OC ZINC000003090139 194224730 /nfs/dbraw/zinc/22/47/30/194224730.db2.gz VLWIWZCDKSHTFU-UHFFFAOYSA-N -1 2 498.582 4.459 50 0 JIAALM O=C([O-])c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000002276247 554129170 /nfs/dbraw/zinc/12/91/70/554129170.db2.gz OVGHFJKSZBUFCZ-UHFFFAOYSA-N -1 2 470.894 4.231 50 0 JIAALM O=C([O-])c1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009858070 555559421 /nfs/dbraw/zinc/55/94/21/555559421.db2.gz FWAFXWNXNIWOIJ-UHFFFAOYSA-N -1 2 468.922 4.394 50 0 JIAALM O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000032961568 556578073 /nfs/dbraw/zinc/57/80/73/556578073.db2.gz DPZDFOXISQDJBZ-UHFFFAOYSA-N -1 2 477.995 4.227 50 0 JIAALM O=C([O-])c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000032961829 556579109 /nfs/dbraw/zinc/57/91/09/556579109.db2.gz VYFBLHRBCQRDEI-UHFFFAOYSA-N -1 2 477.995 4.227 50 0 JIAALM Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1C(=O)[O-] ZINC000013014456 556205530 /nfs/dbraw/zinc/20/55/30/556205530.db2.gz UEKBNWZIUJFFPE-UHFFFAOYSA-N -1 2 452.467 4.320 50 0 JIAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCN(c2ccc(F)cc2)CC1 ZINC000032961648 556578445 /nfs/dbraw/zinc/57/84/45/556578445.db2.gz OLNKSYSOYATTSP-UHFFFAOYSA-N -1 2 495.985 4.366 50 0 JIAALM Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3cccs3)C[C@H]2C)c1 ZINC000032971168 569603611 /nfs/dbraw/zinc/60/36/11/569603611.db2.gz GPIKEMZRZYDPBS-QGZVFWFLSA-N -1 2 471.604 4.271 50 0 JIAALM CCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397226 569687974 /nfs/dbraw/zinc/68/79/74/569687974.db2.gz BPZOLOCLHOJJJM-UHFFFAOYSA-N -1 2 496.408 4.431 50 0 JIAALM COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccccc5)oc-4c32)ccc1OCC(=O)[O-] ZINC000096116266 569735339 /nfs/dbraw/zinc/73/53/39/569735339.db2.gz GGDNIJLHUSJKEP-INIZCTEOSA-N -1 2 488.448 4.079 50 0 biogenic JIAALM C[C@H]1CCCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(Br)s2)C1 ZINC000058013936 195362503 /nfs/dbraw/zinc/36/25/03/195362503.db2.gz QFAMGRSIPBAABH-NSHDSACASA-N -1 2 459.387 4.246 50 0 JIAALM CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000000598390 553711111 /nfs/dbraw/zinc/71/11/11/553711111.db2.gz KGSXMPPBFPAXLY-UHFFFAOYSA-N -1 2 456.458 4.192 50 0 world JIAALM CCCN(CCC)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397380 569688059 /nfs/dbraw/zinc/68/80/59/569688059.db2.gz MWZXQUOGNJZGSR-UHFFFAOYSA-N -1 2 462.391 4.031 50 0 JIAALM Cc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000035397792 569688485 /nfs/dbraw/zinc/68/84/85/569688485.db2.gz HNONVZTXUCBARI-UHFFFAOYSA-N -1 2 455.561 4.244 50 0 JIAALM Cc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000032962118 569602836 /nfs/dbraw/zinc/60/28/36/569602836.db2.gz PJTIBPBPPQYBQJ-QGZVFWFLSA-N -1 2 471.604 4.271 50 0 JIAALM COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116062 569735016 /nfs/dbraw/zinc/73/50/16/569735016.db2.gz WMHWHQVRDUMREO-QGZVFWFLSA-N -1 2 460.438 4.264 50 0 biogenic JIAALM COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116062 569735017 /nfs/dbraw/zinc/73/50/17/569735017.db2.gz WMHWHQVRDUMREO-QGZVFWFLSA-N -1 2 460.438 4.264 50 0 biogenic JIAALM CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000003212005 194239832 /nfs/dbraw/zinc/23/98/32/194239832.db2.gz CBENYENIEWSNEP-UHFFFAOYSA-N -1 2 464.503 4.271 50 0 JIAALM CCn1nc(C)c(CCN(C)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])c1C ZINC000032971078 569603599 /nfs/dbraw/zinc/60/35/99/569603599.db2.gz YREHCHRWLNOQPM-UHFFFAOYSA-N -1 2 497.042 4.413 50 0 JIAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCN(c2ccccc2)CC1 ZINC000063600934 569615765 /nfs/dbraw/zinc/61/57/65/569615765.db2.gz HELLUWMSLSCXTJ-UHFFFAOYSA-N -1 2 477.995 4.227 50 0 JIAALM O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCN(c2ccccc2Cl)CC1 ZINC000032961589 556578058 /nfs/dbraw/zinc/57/80/58/556578058.db2.gz MKTMXKGNDGBYIA-UHFFFAOYSA-N -1 2 477.995 4.227 50 0 JIAALM COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1OC ZINC000006093016 562936803 /nfs/dbraw/zinc/93/68/03/562936803.db2.gz SYYVEEAMLSQXNQ-OUKQBFOZSA-N -1 2 455.488 4.395 50 0 JIAALM Cc1nn(C)c(C)c1CCCN(C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000032962268 569603039 /nfs/dbraw/zinc/60/30/39/569603039.db2.gz LHHHVGGXGOXXRJ-UHFFFAOYSA-N -1 2 497.042 4.320 50 0 JIAALM COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c1 ZINC000035397519 569688070 /nfs/dbraw/zinc/68/80/70/569688070.db2.gz ZPBHOYDWZYNACZ-UHFFFAOYSA-N -1 2 469.991 4.361 50 0 JIAALM