smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C(=O)Nc2ccccc2Cl)nn1-c1ccccc1 ZINC000015443917 182002297 /nfs/dbraw/zinc/00/22/97/182002297.db2.gz UFAIHUCEVUQTAX-UHFFFAOYSA-N 0 0 312.760 3.481 30 0 DGACRN O=C(O[C@@H]1CCCCO1)[C@H]1CC[C@@H](O[C@H]2CCCCO2)CC1 ZINC000146276063 545986138 /nfs/dbraw/zinc/98/61/38/545986138.db2.gz DQOZRIOOGACPKP-YHUYYLMFSA-N 0 0 312.406 3.158 30 0 DGACRN O=C(O[C@H]1CCCCO1)[C@H]1CC[C@@H](O[C@@H]2CCCCO2)CC1 ZINC000146275860 545986485 /nfs/dbraw/zinc/98/64/85/545986485.db2.gz DQOZRIOOGACPKP-FPCVCCKLSA-N 0 0 312.406 3.158 30 0 DGACRN O=C1CCC2(C[C@H]1c1ccccc1Br)OCCO2 ZINC000090658414 185308246 /nfs/dbraw/zinc/30/82/46/185308246.db2.gz BIPGDPGUCRSESK-NSHDSACASA-N 0 0 311.175 3.029 30 0 DGACRN CCOc1ccc(I)c(OCC)c1F ZINC000040571667 183104726 /nfs/dbraw/zinc/10/47/26/183104726.db2.gz MAWGRVWSSNBKBV-UHFFFAOYSA-N 0 0 310.106 3.228 30 0 DGACRN Cc1c(Br)c(C)c(C=O)c([O-])c1Br ZINC000004299093 431297860 /nfs/dbraw/zinc/29/78/60/431297860.db2.gz IZLGYPJUOGNTOA-UHFFFAOYSA-N 0 0 307.969 3.347 30 0 DGACRN O=S(=O)(c1nc(Cl)ns1)c1ccc2ccccc2c1 ZINC000015444345 182002284 /nfs/dbraw/zinc/00/22/84/182002284.db2.gz VVZWWNAFNZGOSW-UHFFFAOYSA-N 0 0 310.787 3.178 30 0 DGACRN COc1cc(NC(C)=O)c(C(=O)Cc2ccccc2)cc1OC ZINC000004291008 181093406 /nfs/dbraw/zinc/09/34/06/181093406.db2.gz HMAJTUHUVVKLGK-UHFFFAOYSA-N 0 0 313.353 3.088 30 0 DGACRN Fc1ccc(I)c(Br)c1F ZINC000066318902 432015039 /nfs/dbraw/zinc/01/50/39/432015039.db2.gz ZGZLAEIRQWEBMD-UHFFFAOYSA-N 0 0 318.886 3.332 30 0 DGACRN NC(=S)Nc1ccc(Br)c(Cl)c1Cl ZINC000067800171 283397086 /nfs/dbraw/zinc/39/70/86/283397086.db2.gz RDUZRJKWNVBXRG-UHFFFAOYSA-N 0 0 300.008 3.411 30 0 DGACRN Brc1cc(Br)cc(-n2ccnc2)c1 ZINC000083348254 275367697 /nfs/dbraw/zinc/36/76/97/275367697.db2.gz QQSFBEHGXGPSQV-UHFFFAOYSA-N 0 0 301.969 3.397 30 0 DGACRN Cc1nc2ccc(Br)cn2c1-c1csc(N)n1 ZINC000004244106 282056192 /nfs/dbraw/zinc/05/61/92/282056192.db2.gz OGDYWYJPEVYWRG-UHFFFAOYSA-N 0 0 309.192 3.111 30 0 DGACRN Cc1nc2c(Cl)cc(Cl)cn2c1-c1csc(=NN)[nH]1 ZINC000004244069 431297480 /nfs/dbraw/zinc/29/74/80/431297480.db2.gz IGAWOWZREXLQLH-UHFFFAOYSA-N 0 0 314.201 3.359 30 0 DGACRN O=[S@@](Cc1c(F)cccc1Cl)c1nc(Cl)ns1 ZINC000004290555 181092766 /nfs/dbraw/zinc/09/27/66/181092766.db2.gz ASYBDBPRDQMPCX-QGZVFWFLSA-N 0 0 311.190 3.292 30 0 DGACRN Brc1ccc(N2CCOCC2)c(Br)c1 ZINC000040571465 431857587 /nfs/dbraw/zinc/85/75/87/431857587.db2.gz XOYXHSRNXIQVGT-UHFFFAOYSA-N 0 0 321.012 3.048 30 0 DGACRN O=C1CCC2(C[C@@H]1c1ccccc1Br)OCCO2 ZINC000090658417 185308238 /nfs/dbraw/zinc/30/82/38/185308238.db2.gz BIPGDPGUCRSESK-LLVKDONJSA-N 0 0 311.175 3.029 30 0 DGACRN COC(=O)c1cc(Br)cc(C)c1Br ZINC000036476750 431839670 /nfs/dbraw/zinc/83/96/70/431839670.db2.gz LLFPGFPTRIKVSR-UHFFFAOYSA-N 0 0 307.969 3.307 30 0 DGACRN NC(=S)Nc1cc(Cl)c(Br)c(Cl)c1 ZINC000067800170 279613525 /nfs/dbraw/zinc/61/35/25/279613525.db2.gz AXYUZTOWRFPBHN-UHFFFAOYSA-N 0 0 300.008 3.411 30 0 DGACRN CCOC(=O)C[C@]1(C)OCCc2c3cccc(CC)c3[nH]c21 ZINC000146464604 545985767 /nfs/dbraw/zinc/98/57/67/545985767.db2.gz WGWGEDYHXBSDDH-SFHVURJKSA-N 0 0 301.386 3.471 30 0 DGACRN Cc1nc2c(C)cc(Br)cn2c1-c1csc(N)n1 ZINC000004244102 279110299 /nfs/dbraw/zinc/11/02/99/279110299.db2.gz TYJQFOKRQPSVET-UHFFFAOYSA-N 0 0 323.219 3.419 30 0 DGACRN CCOC(=O)C[C@@]1(C)OCCc2c3cccc(CC)c3[nH]c21 ZINC000146464414 545986264 /nfs/dbraw/zinc/98/62/64/545986264.db2.gz WGWGEDYHXBSDDH-GOSISDBHSA-N 0 0 301.386 3.471 30 0 DGACRN CCOc1cc(OCC)c(I)cc1F ZINC000040571661 183104635 /nfs/dbraw/zinc/10/46/35/183104635.db2.gz UZYJGLCVCJVZCJ-UHFFFAOYSA-N 0 0 310.106 3.228 30 0 DGACRN O=C(O[C@H]1CCCCO1)[C@H]1CC[C@@H](O[C@H]2CCCCO2)CC1 ZINC000146276235 545986428 /nfs/dbraw/zinc/98/64/28/545986428.db2.gz DQOZRIOOGACPKP-VGWMRTNUSA-N 0 0 312.406 3.158 30 0 DGACRN Fc1cc(F)c(Br)c(I)c1 ZINC000071792145 431287220 /nfs/dbraw/zinc/28/72/20/431287220.db2.gz VEVFVTZDCHJPJS-UHFFFAOYSA-N 0 0 318.886 3.332 30 0 DGACRN NS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 ZINC000036532604 431839343 /nfs/dbraw/zinc/83/93/43/431839343.db2.gz LNUDDYCDWGLLBQ-UHFFFAOYSA-N 0 0 318.181 3.433 30 0 DGACRN NC(=S)Nc1ccc(OC(F)(F)F)cc1Br ZINC000067800266 432040533 /nfs/dbraw/zinc/04/05/33/432040533.db2.gz MZQGTYITKGNIKU-UHFFFAOYSA-N 0 0 315.114 3.003 30 0 DGACRN CSC1=NS(=O)(=O)c2ccccc2N1c1ccccc1 ZINC000015444437 278126342 /nfs/dbraw/zinc/12/63/42/278126342.db2.gz NUQAAINXRIMNEY-UHFFFAOYSA-N 0 0 304.396 3.246 30 0 DGACRN O=C(O[C@@H]1CCCCO1)[C@H]1CC[C@@H](O[C@@H]2CCCCO2)CC1 ZINC000146275657 545986291 /nfs/dbraw/zinc/98/62/91/545986291.db2.gz DQOZRIOOGACPKP-KLHDSHLOSA-N 0 0 312.406 3.158 30 0 DGACRN COc1cc(NC(C)=O)c(C(=O)c2ccc(C)cc2)cc1OC ZINC000004291015 181093495 /nfs/dbraw/zinc/09/34/95/181093495.db2.gz MHUQXJKIHNQVSQ-UHFFFAOYSA-N 0 0 313.353 3.202 30 0 DGACRN CC(C)(C)OC(=O)N(CCO)Cc1ccc(C(F)(F)F)cc1 ZINC000059086147 337108771 /nfs/dbraw/zinc/10/87/71/337108771.db2.gz GRSNOLFNTMKSHB-UHFFFAOYSA-N 0 0 319.323 3.435 30 0 DGACRN CCOC(=O)c1ccc(Cl)c(I)c1 ZINC000040571396 183104346 /nfs/dbraw/zinc/10/43/46/183104346.db2.gz GOYFFWQUFXVRPJ-UHFFFAOYSA-N 0 0 310.518 3.121 30 0 DGACRN CCOC(=O)Cc1cc(Br)cc(Br)c1 ZINC000040571521 183104780 /nfs/dbraw/zinc/10/47/80/183104780.db2.gz HMRWBMHZFJRQQY-UHFFFAOYSA-N 0 0 321.996 3.317 30 0 DGACRN CC(C)(C)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1 ZINC000040571825 183104461 /nfs/dbraw/zinc/10/44/61/183104461.db2.gz BHPBSAHSWQIATF-UHFFFAOYSA-N 0 0 304.415 3.367 30 0 DGACRN