smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1N1CCN(C(=O)c2c[n-]c3c(c(C)nn3-c3ccccc3)c2=O)CC1 ZINC000009316359 132230209 /nfs/dbraw/zinc/23/02/09/132230209.db2.gz NKHGPJSICHNNJE-UHFFFAOYSA-N -1 1 443.507 2.993 50 0 IFAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCOCC1 ZINC000009282893 132312289 /nfs/dbraw/zinc/31/22/89/132312289.db2.gz LQJDBOBVVOBVEI-UHFFFAOYSA-N -1 1 426.878 2.684 50 0 IFAAMM CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000021662747 519890570 /nfs/dbraw/zinc/89/05/70/519890570.db2.gz BJVLJNXPHBGCEI-FQEVSTJZSA-N -1 1 429.542 2.927 50 0 IFAAMM CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)CC1 ZINC000021894670 520951307 /nfs/dbraw/zinc/95/13/07/520951307.db2.gz SUCOJOKADABAIM-UHFFFAOYSA-N -1 1 435.477 2.541 50 0 IFAAMM CCN(CC[NH+](C)C)c1ncc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000035397473 521044889 /nfs/dbraw/zinc/04/48/89/521044889.db2.gz SENQQGNPWRZOQN-UHFFFAOYSA-N -1 1 446.573 2.847 50 0 IFAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)cc1 ZINC000012544431 521129964 /nfs/dbraw/zinc/12/99/64/521129964.db2.gz UOSBBJSECFQDDL-UHFFFAOYSA-N -1 1 428.514 2.903 50 0 IFAAMM CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[nH]c(=O)n(-c2cccc(OC)c2)c1[O-] ZINC000012888578 521724690 /nfs/dbraw/zinc/72/46/90/521724690.db2.gz OGEQELQSDHYIFM-OAQYLSRUSA-N -1 1 432.480 2.689 50 0 IFAAMM CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000012877249 522503588 /nfs/dbraw/zinc/50/35/88/522503588.db2.gz AKSJPOCNXHLLTB-UHFFFAOYSA-N -1 1 449.842 2.626 50 0 IFAAMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nc4ccccc4[nH]3)nc(=O)c12 ZINC000012749444 523363137 /nfs/dbraw/zinc/36/31/37/523363137.db2.gz BIOGGOLEADYOHG-UHFFFAOYSA-N -1 1 444.494 2.655 50 0 IFAAMM COc1ccc(CC[N-]S(=O)(=O)c2ccc(C(=O)Nc3ncccc3C)o2)cc1OC ZINC000035597478 523976269 /nfs/dbraw/zinc/97/62/69/523976269.db2.gz XPRGZNRSZIUGCD-UHFFFAOYSA-N -1 1 445.497 2.774 50 0 IFAAMM COc1ccc(OC(=O)CSc2nc(-c3ccc(OC)cc3)nc3cc(=O)[n-]n32)cc1 ZINC000021885441 524782760 /nfs/dbraw/zinc/78/27/60/524782760.db2.gz GJKYUKXDEWLYJU-UHFFFAOYSA-N -1 1 438.465 2.800 50 0 IFAAMM Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)no1 ZINC000012507828 525227020 /nfs/dbraw/zinc/22/70/20/525227020.db2.gz OVLMQNVTTVWSDY-AWEZNQCLSA-N -1 1 429.454 2.968 50 0 IFAAMM Cc1ccccc1S(=O)(=O)[N-]c1cccc(C(=O)N2CCC[C@H](C(=O)NC3CC3)C2)c1 ZINC000021710624 525334296 /nfs/dbraw/zinc/33/42/96/525334296.db2.gz NBIIOEFIJSBZHK-SFHVURJKSA-N -1 1 441.553 2.927 50 0 IFAAMM COc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(CC(=O)Nc4cccc(F)c4)CC3)c2c1 ZINC000020725935 525494883 /nfs/dbraw/zinc/49/48/83/525494883.db2.gz CJHMINKXTCBRRJ-JOCHJYFZSA-N -1 1 440.475 2.698 50 0 IFAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCCN3CCCC3=O)c2)cc1F ZINC000012526230 525611394 /nfs/dbraw/zinc/61/13/94/525611394.db2.gz GPKZBGZLMSLPID-UHFFFAOYSA-N -1 1 433.505 2.677 50 0 IFAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@H](C(=O)NC4CC4)C3)c2)cc1 ZINC000021710591 525611662 /nfs/dbraw/zinc/61/16/62/525611662.db2.gz LOWAJTCBAHTTAI-SFHVURJKSA-N -1 1 441.553 2.927 50 0 IFAAMM Cc1cc2nc(CSc3nc(-c4ccccc4Cl)nc4cc(=O)[n-]n43)cc(=O)n2o1 ZINC000021537205 525675202 /nfs/dbraw/zinc/67/52/02/525675202.db2.gz GGBIVLRYDOFKHZ-UHFFFAOYSA-N -1 1 440.872 2.940 50 0 IFAAMM Cc1csc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)c2)n1 ZINC000021482817 526354275 /nfs/dbraw/zinc/35/42/75/526354275.db2.gz UNFSTXMENVBNKG-UHFFFAOYSA-N -1 1 431.495 2.911 50 0 IFAAMM O=C1N[C@H](c2ccc3c(c2)OCO3)C(=C([O-])c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 ZINC000035092953 526690856 /nfs/dbraw/zinc/69/08/56/526690856.db2.gz DDDPLLOHRYKKSO-HDMKZQKVSA-N -1 1 426.322 2.658 50 0 IFAAMM COC(=O)c1ccc(N2CCCCC2)c([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 ZINC000009010482 536732776 /nfs/dbraw/zinc/73/27/76/536732776.db2.gz RFAFQEMEKWVIMG-UHFFFAOYSA-N -1 1 445.497 2.595 50 0 IFAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ccccc2c1 ZINC000000686353 555539865 /nfs/dbraw/zinc/53/98/65/555539865.db2.gz WTQJNBNOBOSUND-UHFFFAOYSA-N -1 1 432.523 2.662 50 0 IFAAMM COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1OC ZINC000008915381 556232467 /nfs/dbraw/zinc/23/24/67/556232467.db2.gz SAKMJRLYVPELEG-GJYPPUQNSA-N -1 1 442.365 2.947 50 0 IFAAMM CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)cc2)C1=O ZINC000013727188 556293532 /nfs/dbraw/zinc/29/35/32/556293532.db2.gz JJAKKUHRQBRXQB-UHFFFAOYSA-N -1 1 446.909 2.983 50 0 IFAAMM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1OC ZINC000012946435 556417873 /nfs/dbraw/zinc/41/78/73/556417873.db2.gz SAKMJRLYVPELEG-TXPKVOOTSA-N -1 1 442.365 2.947 50 0 IFAAMM CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000012997301 556431842 /nfs/dbraw/zinc/43/18/42/556431842.db2.gz MLARCXHJJFRQCC-UHFFFAOYSA-N -1 1 449.504 2.977 50 0 IFAAMM CCN(CC[NH+](C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000032971186 556588596 /nfs/dbraw/zinc/58/85/96/556588596.db2.gz JVERTIQYGXCHBT-UHFFFAOYSA-N -1 1 433.530 2.776 50 0 IFAAMM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1OC ZINC000013494558 556605838 /nfs/dbraw/zinc/60/58/38/556605838.db2.gz QDGMPZMXICCCNO-IZIIKQMZSA-N -1 1 438.480 2.931 50 0 IFAAMM COC(=O)c1cc(CNC(=O)c2ccccn2)cc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000011782891 556655270 /nfs/dbraw/zinc/65/52/70/556655270.db2.gz IMSABFGAMIRUHQ-UHFFFAOYSA-N -1 1 443.456 2.738 50 0 IFAAMM O=C(c1cccnc1)N1CCc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CC(=O)N4)cc21 ZINC000011906523 556671638 /nfs/dbraw/zinc/67/16/38/556671638.db2.gz GYVWNLAZBVOGMF-UHFFFAOYSA-N -1 1 434.477 2.580 50 0 IFAAMM Cc1cc(=O)[n-]c(-n2nc(-c3ccco3)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000012006475 556680692 /nfs/dbraw/zinc/68/06/92/556680692.db2.gz IBMNIIAWVXIZPX-HNNXBMFYSA-N -1 1 444.451 2.516 50 0 IFAAMM COc1cc(OC)c([N-]S(=O)(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1Cl ZINC000072313409 556693241 /nfs/dbraw/zinc/69/32/41/556693241.db2.gz XLYBBRYQPWPASP-UHFFFAOYSA-N -1 1 446.934 2.698 50 0 IFAAMM COc1cc(OC)c(NS(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)c(C(=O)[O-])c1 ZINC000060362431 556747203 /nfs/dbraw/zinc/74/72/03/556747203.db2.gz GDZOLBNXGCIEBG-UHFFFAOYSA-N -1 1 428.422 2.922 50 0 IFAAMM COCCn1ncc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(C)=O)cc21 ZINC000058015318 556753984 /nfs/dbraw/zinc/75/39/84/556753984.db2.gz IUWZRMJJKSXFNM-AWEZNQCLSA-N -1 1 428.514 2.781 50 0 IFAAMM COCCn1ncc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)cc21 ZINC000058015316 556754018 /nfs/dbraw/zinc/75/40/18/556754018.db2.gz IUWZRMJJKSXFNM-CQSZACIVSA-N -1 1 428.514 2.781 50 0 IFAAMM COc1ccc(CCN2CNc3c(c(=O)[n-]c(=S)n3Cc3ccco3)C2)cc1OC ZINC000019874664 556935745 /nfs/dbraw/zinc/93/57/45/556935745.db2.gz WQMAXPVQDRFPLT-UHFFFAOYSA-N -1 1 428.514 2.992 50 0 IFAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1F ZINC000023078563 556996024 /nfs/dbraw/zinc/99/60/24/556996024.db2.gz XWAUZGYRWRUAJY-UHFFFAOYSA-N -1 1 449.548 2.776 50 0 IFAAMM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc32)no1 ZINC000046145490 557043671 /nfs/dbraw/zinc/04/36/71/557043671.db2.gz YPZBWJZZLBHCAS-UHFFFAOYSA-N -1 1 434.861 2.758 50 0 IFAAMM CCS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc21 ZINC000017316331 557056932 /nfs/dbraw/zinc/05/69/32/557056932.db2.gz RARPIBMQPPUEPH-UHFFFAOYSA-N -1 1 440.543 2.607 50 0 IFAAMM O=C(CN1CSCC1=O)Nc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000023150440 557068748 /nfs/dbraw/zinc/06/87/48/557068748.db2.gz BMBGKZYAYDDZIM-UHFFFAOYSA-N -1 1 425.919 2.612 50 0 IFAAMM O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000011434835 557147369 /nfs/dbraw/zinc/14/73/69/557147369.db2.gz ZCFUZCYASFEICG-UHFFFAOYSA-N -1 1 429.450 2.640 50 0 IFAAMM CC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000025261145 557201495 /nfs/dbraw/zinc/20/14/95/557201495.db2.gz JNZAEQUMORBIFL-DIFFPNOSSA-N -1 1 440.472 2.787 50 0 IFAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccccc3OCC)C2)c1=O ZINC000101764907 557295302 /nfs/dbraw/zinc/29/53/02/557295302.db2.gz QGYZIOQSWWSJFK-INIZCTEOSA-N -1 1 428.489 2.529 50 0 IFAAMM CCOc1ccccc1[C@H]1CC(c2c([O-])n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)=NN1 ZINC000101763206 557297787 /nfs/dbraw/zinc/29/77/87/557297787.db2.gz JKAIZEWNFAHRPF-OAHLLOKOSA-N -1 1 426.860 2.722 50 0 IFAAMM COC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000033489373 557401877 /nfs/dbraw/zinc/40/18/77/557401877.db2.gz QXSFCHGVJZXZQX-SFHVURJKSA-N -1 1 431.539 2.795 50 0 IFAAMM O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000103198721 557427358 /nfs/dbraw/zinc/42/73/58/557427358.db2.gz QWQVVCYMLAIGSD-HUUCEWRRSA-N -1 1 449.488 2.646 50 0 IFAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1C(=O)N1CCCCCC1 ZINC000009191821 562968146 /nfs/dbraw/zinc/96/81/46/562968146.db2.gz HBVGIPXJKIBLIR-UHFFFAOYSA-N -1 1 431.514 2.611 50 0 IFAAMM O=C(CN1CCOCC1)Nc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000025368724 568653884 /nfs/dbraw/zinc/65/38/84/568653884.db2.gz IBFZGECZARJJJB-UHFFFAOYSA-N -1 1 443.447 2.777 50 0 IFAAMM COc1ccc(C(=O)N=c2cc(-c3ccccc3)[n-]n2[C@H]2CCS(=O)(=O)C2)cc1OC ZINC000334158658 568751121 /nfs/dbraw/zinc/75/11/21/568751121.db2.gz ZRSJBLRRPXTWBW-KRWDZBQOSA-N -1 1 441.509 2.601 50 0 IFAAMM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(-c2nnc(CNC(=O)OC(C)(C)C)[nH]2)cc1 ZINC000084026672 568789949 /nfs/dbraw/zinc/78/99/49/568789949.db2.gz CUQXGQCIVMEFHQ-UHFFFAOYSA-N -1 1 448.505 2.902 50 0 IFAAMM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(-c2nc(CNC(=O)OC(C)(C)C)n[nH]2)cc1 ZINC000084026672 568789951 /nfs/dbraw/zinc/78/99/51/568789951.db2.gz CUQXGQCIVMEFHQ-UHFFFAOYSA-N -1 1 448.505 2.902 50 0 IFAAMM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4cc(C)cc(C)c4)cc32)no1 ZINC000064450681 568928775 /nfs/dbraw/zinc/92/87/75/568928775.db2.gz MVTASDZZCZXJLY-UHFFFAOYSA-N -1 1 442.497 2.975 50 0 IFAAMM CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2C)C1 ZINC000064843685 568971632 /nfs/dbraw/zinc/97/16/32/568971632.db2.gz JUNXZSPBWZWFET-HNNXBMFYSA-N -1 1 447.513 2.669 50 0 IFAAMM CCc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccc(C(C)=O)cc4)cc3oc2=O)no1 ZINC000064946871 568993753 /nfs/dbraw/zinc/99/37/53/568993753.db2.gz WJLCPYIXSZDEJP-UHFFFAOYSA-N -1 1 442.453 2.592 50 0 IFAAMM Cc1nc(Cn2c(=O)oc3cc(S(=O)(=O)[N-]c4ccc(F)c(Cl)c4)ccc32)no1 ZINC000064946859 568993913 /nfs/dbraw/zinc/99/39/13/568993913.db2.gz CNCNKACDKDZKTR-UHFFFAOYSA-N -1 1 438.824 2.928 50 0 IFAAMM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccccc3Cl)s2)cc1 ZINC000064991646 569084719 /nfs/dbraw/zinc/08/47/19/569084719.db2.gz RAAOCIHJGRVFLW-UHFFFAOYSA-N -1 1 438.918 2.931 50 0 IFAAMM Cc1nn(-c2nc(C)cc(=O)[n-]2)c(C)c1CCC(=O)NCc1cc(-c2ccccc2)on1 ZINC000016849718 569164663 /nfs/dbraw/zinc/16/46/63/569164663.db2.gz UGKPUJIJLARXDD-UHFFFAOYSA-N -1 1 432.484 2.785 50 0 IFAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccccc1OCc1ccccc1F 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