smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N1CCc2c(sc3c2C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)N3)C1 ZINC000006616567 204257059 /nfs/dbraw/zinc/25/70/59/204257059.db2.gz QKBLQTGQUQSFQN-INIZCTEOSA-N 0 1 372.450 3.852 50 5 FHBAMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1cccc(Cl)c1 ZINC000100848898 206225087 /nfs/dbraw/zinc/22/50/87/206225087.db2.gz MDNVPJUFFNDNOV-INIZCTEOSA-N 0 1 357.797 3.948 50 5 FHBAMN COc1cccc([C@@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N(C)C)c1 ZINC000007979729 206214301 /nfs/dbraw/zinc/21/43/01/206214301.db2.gz KFVZVVMJHAWIDL-LJQANCHMSA-N 0 1 357.410 3.521 50 5 FHBAMN Cc1cc(C(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)c(N)c([N+](=O)[O-])c1 ZINC000089568922 571212362 /nfs/dbraw/zinc/21/23/62/571212362.db2.gz OMIWQUSMLOFDSP-UHFFFAOYSA-N 0 1 361.308 3.552 50 5 FHBAMN Cc1cc(C)c(NS(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)c(C)c1 ZINC000020491944 571329870 /nfs/dbraw/zinc/32/98/70/571329870.db2.gz HKOZTELELFIOAF-UHFFFAOYSA-N 0 1 359.407 3.802 50 5 FHBAMN COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000019873933 204711673 /nfs/dbraw/zinc/71/16/73/204711673.db2.gz QFZZCHYWHWUPFF-KRWDZBQOSA-N 0 1 357.797 3.973 50 5 FHBAMN CN(C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21)[C@H]1CCCc2ccccc21 ZINC000040080114 205053536 /nfs/dbraw/zinc/05/35/36/205053536.db2.gz HGNDJNVHCIJQIO-KRWDZBQOSA-N 0 1 350.378 3.621 50 5 FHBAMN CC[C@H]1c2ccsc2CCN1C(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000044648331 205109087 /nfs/dbraw/zinc/10/90/87/205109087.db2.gz UPVZPEKLTSEBAP-AWEZNQCLSA-N 0 1 356.407 3.682 50 5 FHBAMN O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc([N+](=O)[O-])s1 ZINC000004275909 206175344 /nfs/dbraw/zinc/17/53/44/206175344.db2.gz RHBCZLYSWPUSBG-UHFFFAOYSA-N 0 1 350.743 3.612 50 5 FHBAMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc(Cl)c1 ZINC000100848899 206224744 /nfs/dbraw/zinc/22/47/44/206224744.db2.gz MDNVPJUFFNDNOV-MRXNPFEDSA-N 0 1 357.797 3.948 50 5 FHBAMN COc1ccc(NC(=O)CN(C)[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000008126850 206213685 /nfs/dbraw/zinc/21/36/85/206213685.db2.gz WGFVAOMOJZYMPY-SFHVURJKSA-N 0 1 369.421 3.551 50 5 FHBAMN CC(C)[C@@H](NCc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000024715757 568007156 /nfs/dbraw/zinc/00/71/56/568007156.db2.gz NYUWMBRSDLCQJU-QGZVFWFLSA-N 0 1 361.829 3.834 50 5 FHBAMN COc1ccc(OC)c(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1 ZINC000000819091 568296970 /nfs/dbraw/zinc/29/69/70/568296970.db2.gz ZKDPCIXDZATBGL-UHFFFAOYSA-N 0 1 368.393 3.625 50 5 FHBAMN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cc(-c2ccccc2)[nH]n1 ZINC000007118849 204288909 /nfs/dbraw/zinc/28/89/09/204288909.db2.gz SCJZKUGGKPCBGP-ZDUSSCGKSA-N 0 1 350.378 3.818 50 5 FHBAMN COc1ccc([C@@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000008050746 204316959 /nfs/dbraw/zinc/31/69/59/204316959.db2.gz LRTCQZXICPZZMG-LJQANCHMSA-N 0 1 357.410 3.521 50 5 FHBAMN CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1 ZINC000008190175 204322267 /nfs/dbraw/zinc/32/22/67/204322267.db2.gz BHTWDXBTTFHCOC-UHFFFAOYSA-N 0 1 357.366 3.537 50 5 FHBAMN Cc1ccc2nc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)[nH]c2c1 ZINC000008686268 204338668 /nfs/dbraw/zinc/33/86/68/204338668.db2.gz BONPLKUPJWJQMZ-UHFFFAOYSA-N 0 1 356.407 3.819 50 5 FHBAMN CN(C)[C@@H](CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccsc1 ZINC000040098648 205054043 /nfs/dbraw/zinc/05/40/43/205054043.db2.gz KWIDRSJHTNAYCL-AWEZNQCLSA-N 0 1 368.846 3.734 50 5 FHBAMN CCc1cccc(C)c1NS(=O)(=O)c1c[nH]c2ccc([N+](=O)[O-])cc21 ZINC000020491958 571329846 /nfs/dbraw/zinc/32/98/46/571329846.db2.gz JLADWTIWOGBVTB-UHFFFAOYSA-N 0 1 359.407 3.748 50 5 FHBAMN CC(=O)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000008148285 204319706 /nfs/dbraw/zinc/31/97/06/204319706.db2.gz SSLAJQOWRPYMLU-UHFFFAOYSA-N 0 1 353.422 3.874 50 5 FHBAMN Cc1nc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)oc1C ZINC000040158014 204896692 /nfs/dbraw/zinc/89/66/92/204896692.db2.gz JLBZAOWROFITSQ-UHFFFAOYSA-N 0 1 373.390 3.667 50 5 FHBAMN COc1ccc(C)cc1[C@H](C)N[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000015499673 571075471 /nfs/dbraw/zinc/07/54/71/571075471.db2.gz FJICUNWXAQWRGP-KBPBESRZSA-N 0 1 357.410 3.590 50 5 FHBAMN O=[N+]([O-])c1cc(CSc2nc(-c3ccccc3)n[nH]2)c2c(c1)COCO2 ZINC000005966062 204231872 /nfs/dbraw/zinc/23/18/72/204231872.db2.gz DHPPUVAIVDEVSH-UHFFFAOYSA-N 0 1 370.390 3.539 50 5 FHBAMN Cc1ccc([C@H](CN2CCCCC2)OC(=O)c2ccc([N+](=O)[O-])cc2)cn1 ZINC000001886360 206151493 /nfs/dbraw/zinc/15/14/93/206151493.db2.gz JICCCZYAKPOHLQ-IBGZPJMESA-N 0 1 369.421 3.682 50 5 FHBAMN O=[N+]([O-])c1c(NC2CCN(Cc3ccccn3)CC2)ccc2ncccc21 ZINC000048235061 221001597 /nfs/dbraw/zinc/00/15/97/221001597.db2.gz HFMJZRIVKQAWQS-UHFFFAOYSA-N 0 1 363.421 3.615 50 5 FHBAMN Cn1cccc1-c1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1 ZINC000013143482 571323095 /nfs/dbraw/zinc/32/30/95/571323095.db2.gz BXKIOAHCBRBFIV-UHFFFAOYSA-N 0 1 361.361 3.729 50 5 FHBAMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc([N+](=O)[O-])c1 ZINC000004385517 204137286 /nfs/dbraw/zinc/13/72/86/204137286.db2.gz JWLFSORHTQHFQL-UHFFFAOYSA-N 0 1 353.338 3.516 50 5 FHBAMN Cc1ccc2nc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1 ZINC000006506589 204250710 /nfs/dbraw/zinc/25/07/10/204250710.db2.gz JVQVEQFAICMWQS-UHFFFAOYSA-N 0 1 360.370 3.649 50 5 aggregator FHBAMN Cc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3C)[nH]c2c1 ZINC000006627795 204257462 /nfs/dbraw/zinc/25/74/62/204257462.db2.gz RKAQRNMVYICFHQ-UHFFFAOYSA-N 0 1 356.407 3.819 50 5 FHBAMN O=C1c2cccc3c2c(ccc3[N+](=O)[O-])C(=O)N1c1cc(Cl)ccc1O ZINC000001129551 132380316 /nfs/dbraw/zinc/38/03/16/132380316.db2.gz JIHVGQCKRQHYKU-UHFFFAOYSA-N 0 1 368.732 3.908 50 5 FHBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)nc2)cc1 ZINC000047212154 570882661 /nfs/dbraw/zinc/88/26/61/570882661.db2.gz GDTYVFWQFPRJRK-UHFFFAOYSA-N 0 1 371.374 3.583 50 5 FHBAMN O=C([C@@H]1CC1[N+](=O)[O-])N1CCC(=Cc2cc(Cl)ccc2Cl)CC1 ZINC000084341429 571082958 /nfs/dbraw/zinc/08/29/58/571082958.db2.gz YDNXIAMOMSXJKN-UKRRQHHQSA-N 0 1 355.221 3.664 50 5 FHBAMN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cc(-c2ccccc2)[nH]n1 ZINC000007118850 204289331 /nfs/dbraw/zinc/28/93/31/204289331.db2.gz SCJZKUGGKPCBGP-CYBMUJFWSA-N 0 1 350.378 3.818 50 5 FHBAMN O=C(NC[C@H](c1ccco1)N1CCCCC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009750848 204381797 /nfs/dbraw/zinc/38/17/97/204381797.db2.gz QWSXTTMJGUGUHF-MRXNPFEDSA-N 0 1 358.398 3.537 50 5 FHBAMN CN(C)[C@H](CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1 ZINC000043331606 206022604 /nfs/dbraw/zinc/02/26/04/206022604.db2.gz UHEZHUMEQODNOC-CYBMUJFWSA-N 0 1 368.846 3.734 50 5 FHBAMN CSc1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])s3)o2)cc1 ZINC000004585611 206179817 /nfs/dbraw/zinc/17/98/17/206179817.db2.gz YHMJALNTDKYDIN-UHFFFAOYSA-N 0 1 362.392 3.681 50 5 FHBAMN CN(CCCc1ccccc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000052802434 206221802 /nfs/dbraw/zinc/22/18/02/206221802.db2.gz FDSQPFCCQDIZFT-UHFFFAOYSA-N 0 1 361.829 3.751 50 5 FHBAMN O=[N+]([O-])c1ccc([O-])cc1C[N@H+](Cc1ccccc1)CC1CCOCC1 ZINC000093342052 571326381 /nfs/dbraw/zinc/32/63/81/571326381.db2.gz UKJVOAQGJXZSIV-UHFFFAOYSA-N 0 1 356.422 3.729 50 5 FHBAMN O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccc(Br)cc32)c1 ZINC000019792895 571327187 /nfs/dbraw/zinc/32/71/87/571327187.db2.gz WQESQFPXLBRJRW-UHFFFAOYSA-N 0 1 361.155 3.750 50 5 FHBAMN O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1ccc([N+](=O)[O-])cc1 ZINC000003899865 204113952 /nfs/dbraw/zinc/11/39/52/204113952.db2.gz YLSABTYBSHEGQX-UHFFFAOYSA-N 0 1 359.345 3.785 50 5 FHBAMN Cc1ccc2nc(S[C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])[nH]c2c1 ZINC000004485941 204141249 /nfs/dbraw/zinc/14/12/49/204141249.db2.gz NDGNAZUTXQUVTJ-LLVKDONJSA-N 0 1 356.407 3.899 50 5 FHBAMN Cc1ccc2nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c2c1 ZINC000006506648 204251281 /nfs/dbraw/zinc/25/12/81/204251281.db2.gz UZMBZPVYAROKLL-UHFFFAOYSA-N 0 1 357.391 3.938 50 5 FHBAMN O=C(NC[C@@H](c1ccco1)N1CCCCC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009750852 204382858 /nfs/dbraw/zinc/38/28/58/204382858.db2.gz QWSXTTMJGUGUHF-INIZCTEOSA-N 0 1 358.398 3.537 50 5 FHBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c4c(cccc42)CC3)cc1 ZINC000000863325 206136577 /nfs/dbraw/zinc/13/65/77/206136577.db2.gz NGGSJCOSJQQVGN-UHFFFAOYSA-N 0 1 354.387 3.647 50 5 FHBAMN O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc([N+](=O)[O-])s1 ZINC000004107358 206169034 /nfs/dbraw/zinc/16/90/34/206169034.db2.gz JXHSGQJTUZDQSR-UHFFFAOYSA-N 0 1 370.390 3.837 50 5 FHBAMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1ccccc1Cl ZINC000100848896 209218843 /nfs/dbraw/zinc/21/88/43/209218843.db2.gz VTESDJIMNSWDOX-OAHLLOKOSA-N 0 1 357.797 3.948 50 5 FHBAMN CC(C)N1CCc2c(sc3c2C(=O)N[C@H](c2ccccc2[N+](=O)[O-])N3)C1 ZINC000006159806 207132301 /nfs/dbraw/zinc/13/23/01/207132301.db2.gz VBDADRGKRIQZHH-INIZCTEOSA-N 0 1 372.450 3.852 50 5 FHBAMN COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000006647251 207150438 /nfs/dbraw/zinc/15/04/38/207150438.db2.gz JUKNLLWBGPWIMP-UHFFFAOYSA-N 0 1 374.777 3.505 50 5 FHBAMN CC(C)[C@H](NCc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000024715760 207874034 /nfs/dbraw/zinc/87/40/34/207874034.db2.gz NYUWMBRSDLCQJU-KRWDZBQOSA-N 0 1 361.829 3.834 50 5 FHBAMN COc1cc(C)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C ZINC000055543227 536569715 /nfs/dbraw/zinc/56/97/15/536569715.db2.gz MWVCDUNVZBPCBL-UHFFFAOYSA-N 0 1 355.438 3.542 50 5 FHBAMN Cc1cc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2O)cc(C)c1Cl ZINC000004833016 207053178 /nfs/dbraw/zinc/05/31/78/207053178.db2.gz GDGADPYAMHFZQX-UHFFFAOYSA-N 0 1 350.758 3.588 50 5 FHBAMN O=C(NC[C@H](c1cccs1)N1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000027584195 571318099 /nfs/dbraw/zinc/31/80/99/571318099.db2.gz GRTKFDRLEYGNTC-MRXNPFEDSA-N 0 1 359.451 3.613 50 5 FHBAMN CN(CCCc1ccccc1)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000048374771 209332472 /nfs/dbraw/zinc/33/24/72/209332472.db2.gz JMIGBPPTYONIBE-UHFFFAOYSA-N 0 1 352.394 3.709 50 5 FHBAMN Cc1ccc2nc(S[C@@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])[nH]c2c1 ZINC000004485940 207021616 /nfs/dbraw/zinc/02/16/16/207021616.db2.gz NDGNAZUTXQUVTJ-NSHDSACASA-N 0 1 356.407 3.899 50 5 FHBAMN CCOC(=O)C1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000004986748 207070194 /nfs/dbraw/zinc/07/01/94/207070194.db2.gz YDCDUOTZGJHRMC-UHFFFAOYSA-N 0 1 358.394 3.630 50 5 FHBAMN Cc1nc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccn12 ZINC000095443099 209050594 /nfs/dbraw/zinc/05/05/94/209050594.db2.gz UADDOQVPIRRLED-UHFFFAOYSA-N 0 1 359.773 3.526 50 5 FHBAMN COc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1C ZINC000055543342 136126979 /nfs/dbraw/zinc/12/69/79/136126979.db2.gz BBXSGOSHOSKMCS-UHFFFAOYSA-N 0 1 355.438 3.542 50 5 FHBAMN Cc1cc(N2CCN(Cc3cccc4cccnc43)CC2)ccc1[N+](=O)[O-] ZINC000059384643 136132167 /nfs/dbraw/zinc/13/21/67/136132167.db2.gz VTDFTAHZGIPECF-UHFFFAOYSA-N 0 1 362.433 3.774 50 5 FHBAMN Cc1cccc([C@H]2CCCN2CC(=O)N(C)c2ccc([N+](=O)[O-])cc2)c1 ZINC000048362157 570951369 /nfs/dbraw/zinc/95/13/69/570951369.db2.gz NAFWMYVXYNWRNX-LJQANCHMSA-N 0 1 353.422 3.703 50 5 FHBAMN COc1ccc(C)cc1[C@@H](C)N[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000015499675 571075498 /nfs/dbraw/zinc/07/54/98/571075498.db2.gz FJICUNWXAQWRGP-ZIAGYGMSSA-N 0 1 357.410 3.590 50 5 FHBAMN O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1cccc([N+](=O)[O-])c1 ZINC000012537540 571176245 /nfs/dbraw/zinc/17/62/45/571176245.db2.gz ZGSGFQILOFSNAV-UHFFFAOYSA-N 0 1 362.798 3.855 50 5 FHBAMN COCCn1c(-c2ccc(F)cc2)cnc1NCc1ccc([N+](=O)[O-])cc1 ZINC000004679267 207036930 /nfs/dbraw/zinc/03/69/30/207036930.db2.gz WSLKVXVKYREYKG-UHFFFAOYSA-N 0 1 370.384 3.856 50 5 FHBAMN O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccn2cncc2c1 ZINC000095454584 209052997 /nfs/dbraw/zinc/05/29/97/209052997.db2.gz JSTOMINXBYQJQS-UHFFFAOYSA-N 0 1 370.364 3.951 50 5 FHBAMN Cc1cccc2c(=O)n3cc(C(=O)c4ccccc4O)cc(Cl)c3nc12 ZINC000014187802 570811455 /nfs/dbraw/zinc/81/14/55/570811455.db2.gz IMMKSZYCXKGGHF-UHFFFAOYSA-N 0 1 364.788 3.746 50 5 FHBAMN COC(=O)c1ccc(NC[C@@H](c2ccco2)N2CCCCC2)c([N+](=O)[O-])c1 ZINC000022804107 571308310 /nfs/dbraw/zinc/30/83/10/571308310.db2.gz UKTRMBBCRJAGOW-KRWDZBQOSA-N 0 1 373.409 3.614 50 5 FHBAMN 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