smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1sc2[nH]c(C(Cl)=Cc3cccc(O[C@@H](C)C(=O)[O-])c3)nc(=O)c2c1C ZINC001324762728 1066228806 /nfs/dbraw/zinc/22/88/06/1066228806.db2.gz GQGINBZARSSOES-HOXUKUGESA-N -1 0 462.911 4.059 20 0 JIADRM O=C1CCCN1Cc1ccccc1[N-]S(=O)(=O)c1csc(-c2cccc(Br)c2)n1 ZINC001326929226 1066307006 /nfs/dbraw/zinc/30/70/06/1066307006.db2.gz HQXBMIXSIUSJIU-UHFFFAOYSA-N -1 0 492.420 4.496 20 0 JIADRM COc1ccc(CN(C)C(=O)c2cc(Br)cc(Br)c2[O-])cc1OC ZINC001336709783 1066445379 /nfs/dbraw/zinc/44/53/79/1066445379.db2.gz GNHNGQGHMJGUKZ-UHFFFAOYSA-N -1 0 459.134 4.207 20 0 JIADRM CC(C)NC(=O)Nc1ccc(CNC(=O)c2cc(Br)cc(Br)c2[O-])cc1 ZINC001337138896 1066460074 /nfs/dbraw/zinc/46/00/74/1066460074.db2.gz FRJKPALVBPOWGU-UHFFFAOYSA-N -1 0 485.176 4.377 20 0 JIADRM Cc1cc(C)n(-c2ccc(S(=O)(=O)[N-]C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)cc2)n1 ZINC001337515376 1066489138 /nfs/dbraw/zinc/48/91/38/1066489138.db2.gz QQCCTTJDIMPTNE-UHFFFAOYSA-N -1 0 484.965 4.235 20 0 JIADRM CN(C[C@H]1CCN(C(=O)c2cc(Br)cc(Br)c2[O-])C1)C(=O)OC(C)(C)C ZINC001338737379 1066569340 /nfs/dbraw/zinc/56/93/40/1066569340.db2.gz KBEYUDMMBUVQEH-LLVKDONJSA-N -1 0 492.208 4.246 20 0 JIADRM COCCOc1ccc(F)cc1NC(=O)c1cc(Br)cc(Br)c1[O-] ZINC001338737449 1066570160 /nfs/dbraw/zinc/57/01/60/1066570160.db2.gz LEHQQUMRFMOSHQ-UHFFFAOYSA-N -1 0 463.097 4.334 20 0 JIADRM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)ccc2F)cc1 ZINC001317748417 1066664616 /nfs/dbraw/zinc/66/46/16/1066664616.db2.gz OHJMQHVGMLDWQQ-UHFFFAOYSA-N -1 0 497.548 4.323 20 0 JIADRM O=C(Nc1ccccc1CN1CCCC1=O)c1cc(Br)cc(Br)c1[O-] ZINC001346835513 1066665652 /nfs/dbraw/zinc/66/56/52/1066665652.db2.gz GSQDHPLDRNDJGO-UHFFFAOYSA-N -1 0 468.145 4.292 20 0 JIADRM COCCCn1c(=O)c2ccc(C(=O)N3CCc4cc(-c5csc(C)n5)ccc43)cc2[n-]c1=S ZINC001317776866 1066682156 /nfs/dbraw/zinc/68/21/56/1066682156.db2.gz HPRNJVAZPKVZER-UHFFFAOYSA-N -1 0 492.626 4.357 20 0 JIADRM O=C(Cc1csc2ccc(Cl)cc12)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC001347892468 1066706138 /nfs/dbraw/zinc/70/61/38/1066706138.db2.gz QPRRZPBOVPNCIV-UHFFFAOYSA-N -1 0 458.952 4.327 20 0 JIADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC[C@H]3c3ccc(F)cc3)cc2)nc(C)n1 ZINC001347897915 1066706959 /nfs/dbraw/zinc/70/69/59/1066706959.db2.gz HWLKKNIQPULRKF-LEWJYISDSA-N -1 0 454.527 4.166 20 0 JIADRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@@]2(C)C=CCC2)ccc1N1CCCC1 ZINC001348047300 1066715661 /nfs/dbraw/zinc/71/56/61/1066715661.db2.gz KZIVKCGJHOXZQO-DEOSSOPVSA-N -1 0 455.580 4.391 20 0 JIADRM CCCN(Cc1nc(=O)c2sccc2[n-]1)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 ZINC001317850566 1066732407 /nfs/dbraw/zinc/73/24/07/1066732407.db2.gz OUONUQHOVWIHIS-UHFFFAOYSA-N -1 0 451.527 4.263 20 0 JIADRM CCOc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cn1 ZINC001317857977 1066736499 /nfs/dbraw/zinc/73/64/99/1066736499.db2.gz AETDKYAFMHNYEB-UHFFFAOYSA-N -1 0 461.927 4.195 20 0 JIADRM C[C@H](OC(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1)C(=O)NCc1ccco1 ZINC001348475395 1066747666 /nfs/dbraw/zinc/74/76/66/1066747666.db2.gz FAMLDJCPFSEWRJ-ZDUSSCGKSA-N -1 0 497.356 4.249 20 0 JIADRM Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)c12 ZINC001317895074 1066764924 /nfs/dbraw/zinc/76/49/24/1066764924.db2.gz FTYGEYOHIKOBEL-UHFFFAOYSA-N -1 0 479.406 4.175 20 0 JIADRM Cc1cc(C(=O)Nc2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)c2cnn(C(C)C)c2n1 ZINC001317904762 1066774428 /nfs/dbraw/zinc/77/44/28/1066774428.db2.gz YEBJMLXFACTKDR-UHFFFAOYSA-N -1 0 467.395 4.342 20 0 JIADRM [O-]C(c1cccnc1)=C1[C@@H](c2ccsc2)NC(=S)N(c2ccc(F)cc2)[C@]1(O)C(F)(F)F ZINC001317906236 1066776653 /nfs/dbraw/zinc/77/66/53/1066776653.db2.gz SLEDFQARMXAZRV-SQGPQFPESA-N -1 0 481.496 4.468 20 0 JIADRM [O-]C(c1cccnc1)=C1[C@H](c2ccsc2)NC(=S)N(c2ccc(F)cc2)[C@]1(O)C(F)(F)F ZINC001317906234 1066776691 /nfs/dbraw/zinc/77/66/91/1066776691.db2.gz SLEDFQARMXAZRV-ABSDTBQOSA-N -1 0 481.496 4.468 20 0 JIADRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1nc(-c2ccccc2)oc1C1CC1 ZINC001317965150 1066815848 /nfs/dbraw/zinc/81/58/48/1066815848.db2.gz JXCAVRZDRFOAJE-UHFFFAOYSA-N -1 0 461.503 4.062 20 0 JIADRM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)NCCc2ccc(C(F)(F)F)cn2)c1 ZINC001349638668 1066864592 /nfs/dbraw/zinc/86/45/92/1066864592.db2.gz VYMUFQDLFZVJIZ-UHFFFAOYSA-N -1 0 493.507 4.191 20 0 JIADRM O=C(c1cccc([N-]S(=O)(=O)c2cccs2)c1)N1CCC([C@@H]2C(=O)Nc3ccccc32)CC1 ZINC001318167047 1066934696 /nfs/dbraw/zinc/93/46/96/1066934696.db2.gz FRZVXZOQMYIQHK-QFIPXVFZSA-N -1 0 481.599 4.137 20 0 JIADRM O=C1CCc2cc(S(=O)(=O)[N-]c3ncc(Cc4cccc(Br)c4)s3)ccc2N1 ZINC001318213016 1066961812 /nfs/dbraw/zinc/96/18/12/1066961812.db2.gz NYZHIWCHZVJSFM-UHFFFAOYSA-N -1 0 478.393 4.182 20 0 JIADRM Cc1cc(C)n(-c2ccc(S(=O)(=O)[N-]C(=O)C3(c4cccc(C(F)(F)F)c4)CC3)cc2)n1 ZINC001318228649 1066972198 /nfs/dbraw/zinc/97/21/98/1066972198.db2.gz QTXNUFDIDFDKHY-UHFFFAOYSA-N -1 0 463.481 4.045 20 0 JIADRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@@H]2CC[C@@H](C)C2)ccc1N1CCCC1 ZINC001350619138 1066979718 /nfs/dbraw/zinc/97/97/18/1066979718.db2.gz VGGXYRIJWZNZAX-QZTJIDSGSA-N -1 0 457.596 4.471 20 0 JIADRM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1ccc(CSc2nc[nH]n2)cc1 ZINC001318246746 1066981814 /nfs/dbraw/zinc/98/18/14/1066981814.db2.gz YMAVGXYRMCETSR-UHFFFAOYSA-N -1 0 483.419 4.118 20 0 JIADRM CCCN(C[C@@H]1COc2ccccc2O1)C(=O)CCCCCn1c(=O)c2ccccc2[n-]c1=S ZINC001350747071 1066996905 /nfs/dbraw/zinc/99/69/05/1066996905.db2.gz FGCCOLWMJFFZKR-LJQANCHMSA-N -1 0 481.618 4.324 20 0 JIADRM Cc1cc(C)n(-c2ccc(S(=O)(=O)[N-]C(=O)[C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)cc2)n1 ZINC001318325657 1067018398 /nfs/dbraw/zinc/01/83/98/1067018398.db2.gz CZQZZBKSLTVRQK-DEOSSOPVSA-N -1 0 497.523 4.393 20 0 JIADRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C[C@@H]2Cc3ccccc3O2)ccc1C ZINC001351009154 1067031205 /nfs/dbraw/zinc/03/12/05/1067031205.db2.gz DWXITWFNGQSRLJ-IBGZPJMESA-N -1 0 452.532 4.137 20 0 JIADRM O=C(N[C@@H](c1ccc(Br)cc1)C1CCC1)c1ccc(C[N-]C(=O)C(F)(F)F)o1 ZINC001351149647 1067053702 /nfs/dbraw/zinc/05/37/02/1067053702.db2.gz XKIBUJRZVYIOBR-MRXNPFEDSA-N -1 0 459.262 4.492 20 0 JIADRM Cc1cc(C)n(-c2ccc(S(=O)(=O)[N-]C(=O)c3ccccc3SC(F)(F)F)cc2)n1 ZINC001319056997 1067065917 /nfs/dbraw/zinc/06/59/17/1067065917.db2.gz LDQHCWWVXNFQJM-UHFFFAOYSA-N -1 0 455.483 4.220 20 0 JIADRM COc1cc(Br)c(S(=O)(=O)[N-]C(=O)c2c(C)c(C)sc2-n2cccc2)cc1OC ZINC001319068642 1067066487 /nfs/dbraw/zinc/06/64/87/1067066487.db2.gz OEDPAGDZQSIJDT-UHFFFAOYSA-N -1 0 499.408 4.054 20 0 JIADRM Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccc([N-]S(C)(=O)=O)nc3)nc21 ZINC001351682577 1067166536 /nfs/dbraw/zinc/16/65/36/1067166536.db2.gz PYTFBGALGSLHEW-UHFFFAOYSA-N -1 0 452.561 4.218 20 0 JIADRM Cc1cc(C)c(N2C[C@@H](C(=O)Nc3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)CC2=O)c(C)c1 ZINC001321764404 1067207223 /nfs/dbraw/zinc/20/72/23/1067207223.db2.gz LHRWPMVGCVSCNO-LBPRGKRZSA-N -1 0 495.445 4.372 20 0 JIADRM CSc1nc(C(=O)Nc2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)c2ccccn12 ZINC001321993860 1067237736 /nfs/dbraw/zinc/23/77/36/1067237736.db2.gz JBQGICANDPZHDO-UHFFFAOYSA-N -1 0 456.393 4.077 20 0 JIADRM Cc1cc(CSc2ccccc2C(=O)[N-]S(=O)(=O)c2sccc2Br)on1 ZINC001322112981 1067253414 /nfs/dbraw/zinc/25/34/14/1067253414.db2.gz FBXPJHMTRSLRIK-UHFFFAOYSA-N -1 0 473.395 4.218 20 0 JIADRM Cc1sc2ncn([N-]C(=O)c3nc(C4CC4)n(-c4ccccc4)n3)c(=O)c2c1-c1ccccc1 ZINC001322425633 1067291311 /nfs/dbraw/zinc/29/13/11/1067291311.db2.gz NDOOIROPEUBTSX-UHFFFAOYSA-N -1 0 468.542 4.275 20 0 JIADRM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)[C@H]1CCCN1Cc1ccccc1 ZINC001322537011 1067301835 /nfs/dbraw/zinc/30/18/35/1067301835.db2.gz RIFSSAQMSNXDBF-GFCCVEGCSA-N -1 0 453.408 4.058 20 0 JIADRM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1 ZINC001323314656 1067317509 /nfs/dbraw/zinc/31/75/09/1067317509.db2.gz HTDPXZKCBHMGKX-UHFFFAOYSA-N -1 0 464.474 4.469 20 0 JIADRM Cc1cc(C)n(-c2ccc(S(=O)(=O)[N-]C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)cc2)n1 ZINC001323314386 1067317547 /nfs/dbraw/zinc/31/75/47/1067317547.db2.gz CTVUIUUZLKARIS-UHFFFAOYSA-N -1 0 498.008 4.123 20 0 JIADRM CCOC(=O)Nc1ccc(C(=O)Nc2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC001323366296 1067318693 /nfs/dbraw/zinc/31/86/93/1067318693.db2.gz DFVCAGITPZATBD-UHFFFAOYSA-N -1 0 457.352 4.276 20 0 JIADRM C[C@@H](COc1ccccc1F)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC001324312822 1067338316 /nfs/dbraw/zinc/33/83/16/1067338316.db2.gz YLHJPQPOCUNUQP-AWEZNQCLSA-N -1 0 464.465 4.102 20 0 JIADRM COC(=O)c1cc(NS(=O)(=O)c2cc(Br)c(Cl)c(C(=O)[O-])c2)ccc1Cl ZINC000848456555 1067397990 /nfs/dbraw/zinc/39/79/90/1067397990.db2.gz ILWZQKFDIWUQEB-UHFFFAOYSA-N -1 0 483.123 4.042 20 0 JIADRM CC(C)N(C)C(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2cccs2)c1 ZINC001300028586 1067407898 /nfs/dbraw/zinc/40/78/98/1067407898.db2.gz GECYAHRPASHKJW-UHFFFAOYSA-N -1 0 457.577 4.282 20 0 JIADRM CN(C)c1ccc(CNc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(Cl)c2)cn1 ZINC000506055829 1067511854 /nfs/dbraw/zinc/51/18/54/1067511854.db2.gz HUHYCDMBSDGIDY-UHFFFAOYSA-N -1 0 468.970 4.157 20 0 JIADRM O=S(=O)([N-]c1nc2ccccc2nc1N1CCCN(CC(F)(F)F)CC1)c1cccc(Cl)c1 ZINC000506815182 1067643296 /nfs/dbraw/zinc/64/32/96/1067643296.db2.gz JPBDBAZDRRWOCX-UHFFFAOYSA-N -1 0 499.946 4.158 20 0 JIADRM Cc1cc(=NC(=O)c2cc3cc(Br)ccc3s2)nc2nc(C(F)(F)F)[n-]n21 ZINC001352718956 1067650785 /nfs/dbraw/zinc/65/07/85/1067650785.db2.gz IIVGFBBQKGJNPB-UHFFFAOYSA-N -1 0 456.247 4.103 20 0 JIADRM O=S(=O)([N-]c1nc2ccccc2nc1NCc1nnc2n1CCCCC2)c1ccc(Cl)cc1 ZINC000484318863 1067804256 /nfs/dbraw/zinc/80/42/56/1067804256.db2.gz NAPIYHUXHRJKPN-UHFFFAOYSA-N -1 0 483.985 4.014 20 0 JIADRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccncc1Oc1ccccc1 ZINC001353121769 1067870947 /nfs/dbraw/zinc/87/09/47/1067870947.db2.gz XZXXBWVUYYQRSW-UHFFFAOYSA-N -1 0 452.517 4.384 20 0 JIADRM O=C(c1cc(Br)cc(Br)c1[O-])N1CCO[C@H](c2cccc(F)c2)C1 ZINC001357621476 1067878209 /nfs/dbraw/zinc/87/82/09/1067878209.db2.gz VYEIFMXJFKSOEM-HNNXBMFYSA-N -1 0 459.109 4.270 20 0 JIADRM CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1nc2ccccc2n1CCNC(C)=O ZINC001200247969 1067889277 /nfs/dbraw/zinc/88/92/77/1067889277.db2.gz XHKLTGMRRVXBPP-UHFFFAOYSA-N -1 0 472.611 4.060 20 0 JIADRM CCN(CC)C(=O)c1ccc(CNC(=O)c2cc(Br)cc(Br)c2[O-])cc1 ZINC001357924831 1067943556 /nfs/dbraw/zinc/94/35/56/1067943556.db2.gz CKUOBFQTBNXYGJ-UHFFFAOYSA-N -1 0 484.188 4.329 20 0 JIADRM Cn1ccnc1CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c(Cl)cc1Cl ZINC001353241602 1067945272 /nfs/dbraw/zinc/94/52/72/1067945272.db2.gz VSPSXAJKBVUXCL-UHFFFAOYSA-N -1 0 487.796 4.154 20 0 JIADRM CCO[N-]C(=O)CNC(=O)c1c2c(nc3ccccc31)/C(=C\c1c(F)cccc1Cl)CC2 ZINC001300269606 1068046233 /nfs/dbraw/zinc/04/62/33/1068046233.db2.gz CESVEVXHPPQOOL-OWBHPGMISA-N -1 0 453.901 4.312 20 0 JIADRM CC(C)[C@@H](NC(=O)c1cc(Br)cc(Br)c1[O-])c1nc(-c2ccncc2)no1 ZINC001353486096 1068198782 /nfs/dbraw/zinc/19/87/82/1068198782.db2.gz 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