smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(=O)c2ccc(C(=O)O[C@@H](C)c3cccnc3)cc2[nH]c1=S ZINC000113684685 700574111 /nfs/dbraw/zinc/57/41/11/700574111.db2.gz HGJGBFAMEWYMNL-NSHDSACASA-N 0 2 355.419 3.018 10 0 FGAELN Cc1csc(NS(=O)(=O)c2ccc(Br)cc2F)n1 ZINC000161954261 206229357 /nfs/dbraw/zinc/22/93/57/206229357.db2.gz LXXNVOCQNCZWII-UHFFFAOYSA-N 0 2 351.222 3.154 10 0 FGAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CCO[C@H](c2nccs2)C1 ZINC000111620796 495090477 /nfs/dbraw/zinc/09/04/77/495090477.db2.gz KCJQNOLESRZDRL-JTQLQIEISA-N 0 2 359.234 3.369 10 0 FGAELN O=C(NCc1nnc(COc2ccccc2)[nH]1)N1CCC[C@@H]1c1ccco1 ZINC000185879135 495762115 /nfs/dbraw/zinc/76/21/15/495762115.db2.gz GDFDZGDFNNXFSF-OAHLLOKOSA-N 0 2 367.409 3.023 10 0 FGAELN Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1[C@@H](C)C(=O)Nc1cc(Cl)ccc1F ZINC000178322106 496412638 /nfs/dbraw/zinc/41/26/38/496412638.db2.gz DZJVHHQRCCYTFP-WFASDCNBSA-N 0 2 364.852 3.476 10 0 FGAELN CC(C)N(C)c1ccc(C[NH+]2CC[C@@H](C[N@H+](C)Cc3cccnc3)C2)cn1 ZINC000248903113 497131484 /nfs/dbraw/zinc/13/14/84/497131484.db2.gz VXWWNRXLVMHZQW-NRFANRHFSA-N 0 2 367.541 3.275 10 0 FGAELN C[C@@H](NC(=O)c1cc(F)c(F)c(O)c1F)c1ccc2c(c1)OCCO2 ZINC000193915472 497518457 /nfs/dbraw/zinc/51/84/57/497518457.db2.gz DGXICCXOBIZWRE-MRVPVSSYSA-N 0 2 353.296 3.072 10 0 FGAELN O=c1[nH]c(Nc2ccc3c(c2)OCO3)nnc1Cc1ccccc1Cl ZINC000004225153 204127524 /nfs/dbraw/zinc/12/75/24/204127524.db2.gz QITRAZDMGUXJGJ-UHFFFAOYSA-N 0 2 356.769 3.294 10 0 FGAELN CCc1c(C)[nH+]c(-c2ccc(OC)cc2)nc1N1CCC[C@@H](C(=O)[O-])C1 ZINC000073680360 132376899 /nfs/dbraw/zinc/37/68/99/132376899.db2.gz BOPDSXMWNAEKPR-OAHLLOKOSA-N 0 2 355.438 3.324 10 0 FGAELN Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)n(-c2ccccc2F)[nH]1 ZINC000072465194 136148900 /nfs/dbraw/zinc/14/89/00/136148900.db2.gz ATRKQBLJTGJCMS-UHFFFAOYSA-N 0 2 367.428 3.306 10 0 FGAELN CC(C)c1nnc2n1C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1O)CC2 ZINC000171616011 495949910 /nfs/dbraw/zinc/94/99/10/495949910.db2.gz NQRDVMIOWFDECR-SECBINFHSA-N 0 2 369.252 3.159 10 0 FGAELN O=C([O-])c1cccc(N2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)[nH+]1 ZINC000263376345 497771696 /nfs/dbraw/zinc/77/16/96/497771696.db2.gz BKRWZCYEKHZDCR-OCCSQVGLSA-N 0 2 352.312 3.111 10 0 FGAELN O=C([O-])[C@H]1CCCN(c2cc[nH+]c3c(Br)ccc(F)c23)C1 ZINC000263381823 497772987 /nfs/dbraw/zinc/77/29/87/497772987.db2.gz CQVHRJGJURGYTQ-VIFPVBQESA-N 0 2 353.191 3.437 10 0 FGAELN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(SC)cc1)c2=O ZINC000073660799 522185889 /nfs/dbraw/zinc/18/58/89/522185889.db2.gz VORBGQDYIDBNCK-UHFFFAOYSA-N 0 2 372.471 3.242 10 0 FGAELN O=S(=O)(Nc1cnc(Oc2ccccc2F)nc1)c1cccc(F)c1 ZINC000224287696 571198335 /nfs/dbraw/zinc/19/83/35/571198335.db2.gz SVVFDSXRYOXKTF-UHFFFAOYSA-N 0 2 363.345 3.348 10 0 FGAELN Oc1ccc(Cl)c(F)c1CN1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000191335459 712834232 /nfs/dbraw/zinc/83/42/32/712834232.db2.gz PLAHNFJOULUFOE-GOSISDBHSA-N 0 2 364.848 3.036 10 0 FGAELN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000008185217 204320321 /nfs/dbraw/zinc/32/03/21/204320321.db2.gz LXVGLTJAIBFSLV-UHFFFAOYSA-N 0 2 370.434 3.080 10 0 FGAELN C[C@H](O)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000035647513 204342089 /nfs/dbraw/zinc/34/20/89/204342089.db2.gz SDWGNHULCFXTRL-QMMMGPOBSA-N 0 2 362.270 3.365 10 0 FGAELN CCc1[nH+]c(-c2ccc(OC)cc2)nc(N2CCC[C@@H](C(=O)[O-])C2)c1C ZINC000073680372 132376887 /nfs/dbraw/zinc/37/68/87/132376887.db2.gz YEHCKDJOJMJTAA-OAHLLOKOSA-N 0 2 355.438 3.324 10 0 FGAELN O=C(NCc1cccnc1-n1cccn1)c1ccc(Cl)c(Cl)c1O ZINC000106457567 495456638 /nfs/dbraw/zinc/45/66/38/495456638.db2.gz QTMDHAFNBUMITK-UHFFFAOYSA-N 0 2 363.204 3.210 10 0 FGAELN NC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2O)cc1 ZINC000106903471 495508813 /nfs/dbraw/zinc/50/88/13/495508813.db2.gz QUQKZUSFATYJGM-UHFFFAOYSA-N 0 2 354.193 3.120 10 0 FGAELN CCNC(=O)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2O)cc1 ZINC000106907301 495510252 /nfs/dbraw/zinc/51/02/52/495510252.db2.gz LIFXANOILFGECO-UHFFFAOYSA-N 0 2 367.232 3.379 10 0 FGAELN Cn1cc(CNC(=O)c2ccc(Cl)c(Cl)c2O)c(C(F)(F)F)n1 ZINC000121042441 495510524 /nfs/dbraw/zinc/51/05/24/495510524.db2.gz RKEXUFHGBFULIP-UHFFFAOYSA-N 0 2 368.142 3.381 10 0 FGAELN CCn1cnnc1C1CCN(C(=O)c2ccc(Cl)c(Cl)c2O)CC1 ZINC000106918463 495512952 /nfs/dbraw/zinc/51/29/52/495512952.db2.gz RHVKSYYJVZPSHB-UHFFFAOYSA-N 0 2 369.252 3.330 10 0 FGAELN CCN(C)c1ccc(C[NH+]2CC[C@H](C[N@H+](C)Cc3scnc3C)C2)cn1 ZINC000191537581 496802523 /nfs/dbraw/zinc/80/25/23/496802523.db2.gz VHOMJZUYYSQXKH-GOSISDBHSA-N 0 2 373.570 3.257 10 0 FGAELN COC(=O)c1oc([C@@H](C)[N@@H+]2CC[C@@H](C[NH+](C)Cc3cccnc3)C2)cc1C ZINC000248649400 497071372 /nfs/dbraw/zinc/07/13/72/497071372.db2.gz KRNVVRLTLKDBIN-AEFFLSMTSA-N 0 2 371.481 3.285 10 0 FGAELN CCc1[nH+]ccn1[C@H]1CCC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc32)C1 ZINC000245753195 497528424 /nfs/dbraw/zinc/52/84/24/497528424.db2.gz CPSBDGFERBTYFN-DLBZAZTESA-N 0 2 368.481 3.004 10 0 FGAELN C[C@H](NC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@@H+]1Cc1ccccc1)c1ccsc1 ZINC000630646692 716487412 /nfs/dbraw/zinc/48/74/12/716487412.db2.gz CMAXPCARCSLSMJ-JQFCIGGWSA-N 0 2 358.463 3.043 10 0 FGAELN C[C@H](NC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@H+]1Cc1ccccc1)c1ccsc1 ZINC000630646692 716487416 /nfs/dbraw/zinc/48/74/16/716487416.db2.gz CMAXPCARCSLSMJ-JQFCIGGWSA-N 0 2 358.463 3.043 10 0 FGAELN Nc1ccc(CSc2nc(C(F)(F)F)n[nH]2)c(Br)c1 ZINC000073639576 205032582 /nfs/dbraw/zinc/03/25/82/205032582.db2.gz FIYIRIPEJDOWDF-UHFFFAOYSA-N 0 2 353.167 3.461 10 0 FGAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000119612044 495201545 /nfs/dbraw/zinc/20/15/45/495201545.db2.gz WFHMIGOWBUIYQM-LLVKDONJSA-N 0 2 353.205 3.388 10 0 FGAELN CC(C)c1[nH+]c2c(n1C)CCN(C(=O)c1ccc3[n-]c(=S)oc3c1)C2 ZINC000174816518 496118463 /nfs/dbraw/zinc/11/84/63/496118463.db2.gz BDLZADZBTZJFQA-UHFFFAOYSA-N 0 2 356.451 3.172 10 0 FGAELN O=C(c1cc(F)c(O)c(Cl)c1)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000195059381 496808805 /nfs/dbraw/zinc/80/88/05/496808805.db2.gz KUZRGHRXWJTNMB-BMIGLBTASA-N 0 2 371.742 3.411 10 0 FGAELN CCc1[nH+]ccn1[C@@H]1CCC[N@H+](C[C@@H](O)COc2cccc3[nH]ccc32)C1 ZINC000245753203 497528480 /nfs/dbraw/zinc/52/84/80/497528480.db2.gz CPSBDGFERBTYFN-IAGOWNOFSA-N 0 2 368.481 3.004 10 0 FGAELN O=C([O-])c1cccc(N2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)[nH+]1 ZINC000263376346 497771980 /nfs/dbraw/zinc/77/19/80/497771980.db2.gz BKRWZCYEKHZDCR-TZMCWYRMSA-N 0 2 352.312 3.111 10 0 FGAELN Oc1ccc(Cl)c(F)c1CN1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000191335473 712834342 /nfs/dbraw/zinc/83/43/42/712834342.db2.gz PLAHNFJOULUFOE-SFHVURJKSA-N 0 2 364.848 3.036 10 0 FGAELN Cc1cc(Cl)ccc1Nc1[nH+]cnc(N2CCC(C(=O)[O-])CC2)c1N ZINC000040703492 136119842 /nfs/dbraw/zinc/11/98/42/136119842.db2.gz ZEUIHBKMHFCELI-UHFFFAOYSA-N 0 2 361.833 3.065 10 0 FGAELN CCc1[nH]n(C)c2nnc(NC(=O)c3ccc(Cl)c(Cl)c3O)c1-2 ZINC000115726628 494606310 /nfs/dbraw/zinc/60/63/10/494606310.db2.gz AJDQDRXIQJURIM-UHFFFAOYSA-N 0 2 354.197 3.124 10 0 FGAELN CS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2O)cc1 ZINC000106906897 495509337 /nfs/dbraw/zinc/50/93/37/495509337.db2.gz RRKFHXNXYQUKAL-UHFFFAOYSA-N 0 2 374.245 3.033 10 0 FGAELN C[C@H](NC(=O)N(C)[C@H]1CC[N@H+](C)[C@H](C)C1)c1cccc(-n2cc[nH+]c2)c1 ZINC000173458399 495538965 /nfs/dbraw/zinc/53/89/65/495538965.db2.gz ZPNAOKPIZGJJKY-RYRKJORJSA-N 0 2 355.486 3.057 10 0 FGAELN Cc1noc([C@@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3O)C2)n1 ZINC000171674589 495985153 /nfs/dbraw/zinc/98/51/53/495985153.db2.gz ZUYNONGDPHIXAH-SECBINFHSA-N 0 2 356.209 3.410 10 0 FGAELN COc1ccc(N2CC(=O)C(C(=O)N3CCC[C@@H]3c3ccco3)=N2)cc1 ZINC000181091854 496266950 /nfs/dbraw/zinc/26/69/50/496266950.db2.gz RMLXCJZTAVHNTF-OAHLLOKOSA-N 0 2 353.378 3.157 10 0 FGAELN CCC[C@@H]([NH2+]Cc1ncc(-c2cccc(Br)c2)o1)C(=O)[O-] ZINC000185032335 496629189 /nfs/dbraw/zinc/62/91/89/496629189.db2.gz MYXOQGZVAAXDPW-GFCCVEGCSA-N 0 2 353.216 3.447 10 0 FGAELN COC(=O)c1ccc(C[NH+]2CC[C@@H](C[N@H+](C)Cc3scnc3C)C2)cc1 ZINC000190470287 497493223 /nfs/dbraw/zinc/49/32/23/497493223.db2.gz TUOPMWOAHLXYNX-KRWDZBQOSA-N 0 2 373.522 3.192 10 0 FGAELN C[C@@H](C(=O)[O-])[N@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000263124980 497711151 /nfs/dbraw/zinc/71/11/51/497711151.db2.gz MJVRRQHTKILVJO-AWEZNQCLSA-N 0 2 354.406 3.355 10 0 FGAELN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000263124980 497711156 /nfs/dbraw/zinc/71/11/56/497711156.db2.gz MJVRRQHTKILVJO-AWEZNQCLSA-N 0 2 354.406 3.355 10 0 FGAELN O=C([O-])c1cccc(N2C[C@@H](O)C[C@H]2c2ccccc2C(F)(F)F)[nH+]1 ZINC000263424494 497780230 /nfs/dbraw/zinc/78/02/30/497780230.db2.gz QRIQNNHCDXQGSP-HZMBPMFUSA-N 0 2 352.312 3.111 10 0 FGAELN COc1cc2[nH]c(=S)n(Cc3cc(F)cc(F)c3)c(=O)c2cc1OC ZINC000073659322 205032413 /nfs/dbraw/zinc/03/24/13/205032413.db2.gz SCFKTAXNWQZRDP-UHFFFAOYSA-N 0 2 364.373 3.029 10 0 FGAELN Cc1cc(S(=O)(=O)Nc2cccn3nc(C4CCC4)nc23)ccc1F ZINC000065284028 494186198 /nfs/dbraw/zinc/18/61/98/494186198.db2.gz KRBMNLHDXIVWOG-UHFFFAOYSA-N 0 2 360.414 3.245 10 0 FGAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CCO[C@@H](c2nccs2)C1 ZINC000111620799 495090473 /nfs/dbraw/zinc/09/04/73/495090473.db2.gz KCJQNOLESRZDRL-SNVBAGLBSA-N 0 2 359.234 3.369 10 0 FGAELN NC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000179376477 495567348 /nfs/dbraw/zinc/56/73/48/495567348.db2.gz ZIXGJQSSFOYSGO-UHFFFAOYSA-N 0 2 367.232 3.217 10 0 FGAELN Fc1ccc(C[N@H+]2CC[C@@H](Cc3nnc(-c4cccnc4)[nH]3)C2)cc1F ZINC000257182665 497385890 /nfs/dbraw/zinc/38/58/90/497385890.db2.gz GTKPMDAQUQJRQQ-AWEZNQCLSA-N 0 2 355.392 3.210 10 0 FGAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000263136934 497714360 /nfs/dbraw/zinc/71/43/60/497714360.db2.gz NSFBRLDIDGRRGM-MRVPVSSYSA-N 0 2 364.751 3.235 10 0 FGAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000263136934 497714366 /nfs/dbraw/zinc/71/43/66/497714366.db2.gz NSFBRLDIDGRRGM-MRVPVSSYSA-N 0 2 364.751 3.235 10 0 FGAELN C[C@@H](C(=O)[O-])[N@H+](CC(=O)N1c2ccccc2CCc2ccccc21)C1CC1 ZINC000263169539 497722578 /nfs/dbraw/zinc/72/25/78/497722578.db2.gz RVRLYFJRWXVCDV-HNNXBMFYSA-N 0 2 364.445 3.387 10 0 FGAELN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N1c2ccccc2CCc2ccccc21)C1CC1 ZINC000263169539 497722584 /nfs/dbraw/zinc/72/25/84/497722584.db2.gz RVRLYFJRWXVCDV-HNNXBMFYSA-N 0 2 364.445 3.387 10 0 FGAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)Nc1cccc(Oc2ccccc2)c1)C1CC1 ZINC000263194786 497729921 /nfs/dbraw/zinc/72/99/21/497729921.db2.gz WGDFYMONQWOYFC-CQSZACIVSA-N 0 2 354.406 3.355 10 0 FGAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)Nc1cccc(Oc2ccccc2)c1)C1CC1 ZINC000263194786 497729923 /nfs/dbraw/zinc/72/99/23/497729923.db2.gz WGDFYMONQWOYFC-CQSZACIVSA-N 0 2 354.406 3.355 10 0 FGAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)N(C)C(c1ccccc1)c1ccccc1)C1CC1 ZINC000263193977 497729960 /nfs/dbraw/zinc/72/99/60/497729960.db2.gz WCPDEIZSMVVMRB-MRXNPFEDSA-N 0 2 366.461 3.172 10 0 FGAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)N(C)C(c1ccccc1)c1ccccc1)C1CC1 ZINC000263193977 497729963 /nfs/dbraw/zinc/72/99/63/497729963.db2.gz WCPDEIZSMVVMRB-MRXNPFEDSA-N 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