smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)cc(Cl)c1[O-] ZINC000005745866 204223692 /nfs/dbraw/zinc/22/36/92/204223692.db2.gz QUYVPRLYZBGHFK-NVNXTCNLSA-N -1 3 356.809 4.169 40 10 FICBHM COc1ccc2occ(C(=O)c3coc4ccc([O-])c(CN(C)C)c34)c2c1 ZINC000019881247 206328286 /nfs/dbraw/zinc/32/82/86/206328286.db2.gz FGUTYUNHYGUERN-UHFFFAOYSA-N -1 3 365.385 4.186 40 10 FICBHM CN(Cc1cc(Br)ccc1[O-])C(=O)Oc1ccc(Cl)cc1 ZINC000003851235 204112004 /nfs/dbraw/zinc/11/20/04/204112004.db2.gz FATPJDZQQVQHKP-UHFFFAOYSA-N -1 3 370.630 4.439 40 10 FICBHM CN(C)Cc1c2c(ccc1[O-])occ2C(=O)c1cccc(Br)c1 ZINC000005319109 204202478 /nfs/dbraw/zinc/20/24/78/204202478.db2.gz SAGWSTPJPNFXQP-UHFFFAOYSA-N -1 3 374.234 4.194 40 10 FICBHM C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C3SC(=O)[N-]C3=O)cc21 ZINC000208243033 132268593 /nfs/dbraw/zinc/26/85/93/132268593.db2.gz GIPCSCRDGUEZCW-ISKYKNHCSA-N -1 3 350.871 4.386 40 10 FICBHM COc1cc(Cl)cc(C=C2SC(Nc3ccc(C)cc3)=NC2=O)c1[O-] ZINC000207332200 571310123 /nfs/dbraw/zinc/31/01/23/571310123.db2.gz SEWDMGSMEDDICU-OVCLIPMQSA-N -1 3 374.849 4.445 40 10 FICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 ZINC000039161456 571088952 /nfs/dbraw/zinc/08/89/52/571088952.db2.gz ZAQYBVWPXHATOZ-GDNBJRDFSA-N -1 3 374.506 4.094 40 10 FICBHM CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1[O-] ZINC000001168995 219384663 /nfs/dbraw/zinc/38/46/63/219384663.db2.gz KPKAOQKRHVJBMG-OQLLNIDSSA-N -1 3 356.809 4.250 40 10 FICBHM C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C3SC(=O)[N-]C3=O)cc21 ZINC000208243075 132268560 /nfs/dbraw/zinc/26/85/60/132268560.db2.gz GIPCSCRDGUEZCW-RGEMTFFCSA-N -1 3 350.871 4.386 40 10 FICBHM CCOc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000112117335 570810788 /nfs/dbraw/zinc/81/07/88/570810788.db2.gz GYFCETGOQNLWHQ-ZHZULCJRSA-N -1 3 365.433 4.203 40 10 FICBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2ccc(Cl)cc2)c[nH]1 ZINC000072321969 205030946 /nfs/dbraw/zinc/03/09/46/205030946.db2.gz CTCQAFZWZFPMCW-SFHVURJKSA-N -1 3 369.852 4.009 40 10 biogenic,in-vitro FICBHM CC(C)(C)C(=O)NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000408624846 570586502 /nfs/dbraw/zinc/58/65/02/570586502.db2.gz CNXXQKHTZYXWKS-UHFFFAOYSA-N -1 3 374.893 4.430 40 10 FICBHM O=C(N[C@@H](c1ccccc1)c1ccc2cccnc2c1[O-])c1ccccc1 ZINC000001218983 571105938 /nfs/dbraw/zinc/10/59/38/571105938.db2.gz NVJBCIZHIKOYDF-FQEVSTJZSA-N -1 3 354.409 4.460 40 10 FICBHM CCCN(CCC)N=Nc1c(-c2cc3ccccc3o2)n[n-]c1C(N)=O ZINC000104127863 570520364 /nfs/dbraw/zinc/52/03/64/570520364.db2.gz WVAHOVAQADQICD-FCQUAONHSA-N -1 3 354.414 4.043 40 10 FICBHM O=[N+]([O-])c1cccc(N[C@@H](c2ccccn2)c2ccc3cccnc3c2[O-])c1 ZINC000046084895 206675314 /nfs/dbraw/zinc/67/53/14/206675314.db2.gz MATORJWWNUKGJN-HXUWFJFHSA-N -1 3 372.384 4.445 40 10 FICBHM CC(=Nc1ccc(Cl)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000101615647 570765792 /nfs/dbraw/zinc/76/57/92/570765792.db2.gz BRBJDXUMSRSMBR-BOPFTXTBSA-N -1 3 370.796 4.357 40 10 FICBHM N=N[C@@H]1SC(=O)N=C1N1N=C(c2ccccc2)C[C@@H]1c1ccccc1[O-] ZINC000138936601 209378706 /nfs/dbraw/zinc/37/87/06/209378706.db2.gz RTZOIMLACWGFTP-RHSMWYFYSA-N -1 3 365.418 4.166 40 10 FICBHM O=C1OC(c2ccc(F)cc2)=C/C1=C/c1cc(Br)ccc1[O-] ZINC000006889099 570656389 /nfs/dbraw/zinc/65/63/89/570656389.db2.gz IQIFBQGBPQOCKV-GHXNOFRVSA-N -1 3 361.166 4.275 40 10 FICBHM FC(F)(F)c1n[n-]c(-c2cc3ccccc3o2)c1N=NN1CCOCC1 ZINC000016953108 570863736 /nfs/dbraw/zinc/86/37/36/570863736.db2.gz HPFSRIWLVZQQNA-LNVKXUELSA-N -1 3 365.315 4.173 40 10 FICBHM FC(F)(F)c1[n-]nc(-c2cc3ccccc3o2)c1N=NN1CCOCC1 ZINC000016953108 570863738 /nfs/dbraw/zinc/86/37/38/570863738.db2.gz HPFSRIWLVZQQNA-LNVKXUELSA-N -1 3 365.315 4.173 40 10 FICBHM FC(F)(F)c1[n-]nc(-c2ccc(Cl)cc2)c1N=NN1CCOCC1 ZINC000104119123 209257639 /nfs/dbraw/zinc/25/76/39/209257639.db2.gz SELXPXCKEFLPTB-XDOYNYLZSA-N -1 3 359.739 4.080 40 10 FICBHM FC(F)(F)c1n[n-]c(-c2ccc(Cl)cc2)c1N=NN1CCOCC1 ZINC000104119123 209257642 /nfs/dbraw/zinc/25/76/42/209257642.db2.gz SELXPXCKEFLPTB-XDOYNYLZSA-N -1 3 359.739 4.080 40 10 FICBHM CCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(Cl)c1[O-] ZINC000096569459 571098277 /nfs/dbraw/zinc/09/82/77/571098277.db2.gz VGSREBFNCVFJES-QPEQYQDCSA-N -1 3 371.911 4.302 40 10 FICBHM COc1cc(N=Cc2c(C)[n-]n(-c3cccc(C)c3)c2=O)ccc1Cl ZINC000408532258 570514075 /nfs/dbraw/zinc/51/40/75/570514075.db2.gz MFHAMVIDRBCGNL-WJDWOHSUSA-N -1 3 355.825 4.376 40 10 FICBHM COc1cc(-n2[n-]c(C)c(C=Nc3ccc(F)cc3)c2=O)ccc1Cl ZINC000408529213 570509454 /nfs/dbraw/zinc/50/94/54/570509454.db2.gz IQJPNUXTYYNOLD-GDNBJRDFSA-N -1 3 359.788 4.206 40 10 FICBHM CCOc1cc(/C=C2/SC(=S)N(CC(C)C)C2=O)cc(Cl)c1[O-] ZINC000036613179 211123473 /nfs/dbraw/zinc/12/34/73/211123473.db2.gz VGSREBFNCVFJES-NTUHNPAUSA-N -1 3 371.911 4.302 40 10 FICBHM CC(=Nc1ccc(C)cc1C)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112116769 263452069 /nfs/dbraw/zinc/45/20/69/263452069.db2.gz QEQQDTNWUJSGNE-RGEXLXHISA-N -1 3 364.405 4.320 40 10 FICBHM CCc1ccccc1N=C(C)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112116757 570810468 /nfs/dbraw/zinc/81/04/68/570810468.db2.gz MEXVHFCAIUOVPW-UYRXBGFRSA-N -1 3 364.405 4.266 40 10 FICBHM CCOc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000112114937 263451955 /nfs/dbraw/zinc/45/19/55/263451955.db2.gz DATDQUJHLIRSLN-UYRXBGFRSA-N -1 3 353.397 4.333 40 10 FICBHM O=C1/C(=C\c2cc(Cl)ccc2[O-])C(C(F)(F)F)=NN1c1ccccc1 ZINC000408972754 570706973 /nfs/dbraw/zinc/70/69/73/570706973.db2.gz WJSYKHPPCOKESV-LCYFTJDESA-N -1 3 366.726 4.394 40 10 FICBHM CCc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000112116816 570810482 /nfs/dbraw/zinc/81/04/82/570810482.db2.gz LAKQVJUTTSAKLH-UYRXBGFRSA-N -1 3 364.405 4.266 40 10 FICBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(Br)c1 ZINC000096478566 222120887 /nfs/dbraw/zinc/12/08/87/222120887.db2.gz LPJKFZQZJHGZFR-WJDWOHSUSA-N -1 3 356.223 4.168 40 10 FICBHM FC(F)(F)c1n[n-]c(-c2cc3ccccc3o2)c1N=NN1CCOCC1 ZINC000104127819 222350143 /nfs/dbraw/zinc/35/01/43/222350143.db2.gz HPFSRIWLVZQQNA-XTQSDGFTSA-N -1 3 365.315 4.173 40 10 FICBHM FC(F)(F)c1[n-]nc(-c2cc3ccccc3o2)c1N=NN1CCOCC1 ZINC000104127819 222350144 /nfs/dbraw/zinc/35/01/44/222350144.db2.gz HPFSRIWLVZQQNA-XTQSDGFTSA-N -1 3 365.315 4.173 40 10 FICBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000105027814 222364301 /nfs/dbraw/zinc/36/43/01/222364301.db2.gz ATYYHJDNQJKLNV-BOPFTXTBSA-N -1 3 370.250 4.476 40 10 FICBHM COc1ccc(N=Cc2c(C)[n-]n(-c3cccc(C)c3)c2=O)cc1Cl ZINC000408539825 570524377 /nfs/dbraw/zinc/52/43/77/570524377.db2.gz ZEWREQRUYSGTPR-WJDWOHSUSA-N -1 3 355.825 4.376 40 10 FICBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000005443009 570627384 /nfs/dbraw/zinc/62/73/84/570627384.db2.gz ATYYHJDNQJKLNV-GZTJUZNOSA-N -1 3 370.250 4.476 40 10 FICBHM CC(=Nc1ccc(C)c(C)c1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112116779 570810357 /nfs/dbraw/zinc/81/03/57/570810357.db2.gz MIBABPZLBPGHEW-RGEXLXHISA-N -1 3 364.405 4.320 40 10 FICBHM N=N[C@H]1SC(=O)N=C1N1N=C(c2ccccc2)C[C@H]1c1ccccc1[O-] ZINC000032598200 571058747 /nfs/dbraw/zinc/05/87/47/571058747.db2.gz RTZOIMLACWGFTP-YOEHRIQHSA-N -1 3 365.418 4.166 40 10 FICBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2cccc(Cl)c2)c[nH]1 ZINC000096296208 222112387 /nfs/dbraw/zinc/11/23/87/222112387.db2.gz SIWVWHMLPVHNHA-SFHVURJKSA-N -1 3 369.852 4.009 40 10 biogenic,in-vitro FICBHM CC(=Nc1ccc(C)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000101615640 222279716 /nfs/dbraw/zinc/27/97/16/222279716.db2.gz GTMXYEXRHVYCNK-AQTBWJFISA-N -1 3 350.378 4.012 40 10 FICBHM FC(F)(F)c1[n-]nc(-c2ccc(Cl)cc2)c1N=NN1CCOCC1 ZINC000018055175 211190192 /nfs/dbraw/zinc/19/01/92/211190192.db2.gz SELXPXCKEFLPTB-LSDHQDQOSA-N -1 3 359.739 4.080 40 10 FICBHM FC(F)(F)c1n[n-]c(-c2ccc(Cl)cc2)c1N=NN1CCOCC1 ZINC000018055175 211190199 /nfs/dbraw/zinc/19/01/99/211190199.db2.gz SELXPXCKEFLPTB-LSDHQDQOSA-N -1 3 359.739 4.080 40 10 FICBHM O=[N+]([O-])c1cccc(N[C@H](c2ccccn2)c2ccc3cccnc3c2[O-])c1 ZINC000046084896 210060019 /nfs/dbraw/zinc/06/00/19/210060019.db2.gz MATORJWWNUKGJN-FQEVSTJZSA-N -1 3 372.384 4.445 40 10 FICBHM COc1ccc(Cl)cc1-n1c(C)cc(C=C2SC(=O)[N-]C2=O)c1C ZINC000408808365 570688653 /nfs/dbraw/zinc/68/86/53/570688653.db2.gz FXVRFKJKVQHHFA-CHHVJCJISA-N -1 3 362.838 4.080 40 10 FICBHM CC(=Nc1cc(C)cc(C)c1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112116807 570810333 /nfs/dbraw/zinc/81/03/33/570810333.db2.gz VVKSFMNJLKNWEJ-RGEXLXHISA-N -1 3 364.405 4.320 40 10 FICBHM N=N[C@H]1SC(=O)N=C1N1N=C(c2ccccc2)C[C@@H]1c1ccccc1[O-] ZINC000032598202 571058563 /nfs/dbraw/zinc/05/85/63/571058563.db2.gz RTZOIMLACWGFTP-PBHICJAKSA-N -1 3 365.418 4.166 40 10 FICBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(Cl)cc3)c2=O)cc1 ZINC000112115166 570810513 /nfs/dbraw/zinc/81/05/13/570810513.db2.gz VDOCUMNEEGLCSK-PDGQHHTCSA-N -1 3 355.825 4.457 40 10 FICBHM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccccc1 ZINC000112116794 570810206 /nfs/dbraw/zinc/81/02/06/570810206.db2.gz QAXOWYXYTBTTHX-RGEXLXHISA-N -1 3 364.405 4.484 40 10 FICBHM CCCCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OCC)c2)SC1=S ZINC000036613119 570834680 /nfs/dbraw/zinc/83/46/80/570834680.db2.gz WWJCQJMYMGZQST-UKTHLTGXSA-N -1 3 371.911 4.446 40 10 FICBHM CC(=O)Nc1cccc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)c1 ZINC000103068153 222321638 /nfs/dbraw/zinc/32/16/38/222321638.db2.gz BYSYOXMUSZDDKU-WOJGMQOQSA-N -1 3 368.824 4.017 40 10 FICBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 ZINC000058850521 263415957 /nfs/dbraw/zinc/41/59/57/263415957.db2.gz KCVVJMPCJYAEHM-UHFFFAOYSA-N -1 3 370.474 4.294 40 10 FICBHM CCCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OCC)c2)SC1=S ZINC000409331815 263549017 /nfs/dbraw/zinc/54/90/17/263549017.db2.gz OCIVNNVLHJZKJI-XYOKQWHBSA-N -1 3 357.884 4.056 40 10 FICBHM O=S(=O)([N-]c1ccc2c(c1)OCO2)c1ccc(Oc2ccccc2)cc1 ZINC000044900617 571104248 /nfs/dbraw/zinc/10/42/48/571104248.db2.gz OPZNKHFBDBUGOZ-UHFFFAOYSA-N -1 3 369.398 4.008 40 10 FICBHM O=C(N[C@H](c1ccccc1)c1ccc2cccnc2c1[O-])c1ccccc1 ZINC000001218984 571105898 /nfs/dbraw/zinc/10/58/98/571105898.db2.gz NVJBCIZHIKOYDF-HXUWFJFHSA-N -1 3 354.409 4.460 40 10 FICBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000408826001 570690372 /nfs/dbraw/zinc/69/03/72/570690372.db2.gz SIEHLHMHYASUSO-MKMNVTDBSA-N -1 3 350.802 4.211 40 10 FICBHM CC(C)CN1C(=O)/C(=C/c2cc(Br)ccc2[O-])SC1=S ZINC000409034317 570714817 /nfs/dbraw/zinc/71/48/17/570714817.db2.gz NEUZXYSPIIUGDJ-SDQBBNPISA-N -1 3 372.309 4.012 40 10 FICBHM CCCCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)SC1=S ZINC000036613171 570834645 /nfs/dbraw/zinc/83/46/45/570834645.db2.gz QVZDLWWITUJPSE-XYOKQWHBSA-N -1 3 357.884 4.056 40 10 FICBHM CC(=O)Nc1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000101141756 222263123 /nfs/dbraw/zinc/26/31/23/222263123.db2.gz PUTXTFZOZFXSNA-WOJGMQOQSA-N -1 3 368.824 4.017 40 10 FICBHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000058850389 263415905 /nfs/dbraw/zinc/41/59/05/263415905.db2.gz MTSSYIGMHMCEJJ-UHFFFAOYSA-N -1 3 354.475 4.457 40 10 FICBHM CCN(CC)c1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000408817252 570689267 /nfs/dbraw/zinc/68/92/67/570689267.db2.gz VJWMLKQSKMMGHT-PDGQHHTCSA-N -1 3 369.490 4.264 40 10 FICBHM CC(C)C(=O)NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000021596332 568140826 /nfs/dbraw/zinc/14/08/26/568140826.db2.gz JWPYQZRBNABOPN-UHFFFAOYSA-N -1 3 360.866 4.040 40 10 FICBHM Cc1ccc(CN(CCCn2ccnc2)Cc2cc(Cl)ccc2[O-])o1 ZINC000043277751 571099941 /nfs/dbraw/zinc/09/99/41/571099941.db2.gz ALRCMQJBJIKTJJ-UHFFFAOYSA-N -1 3 359.857 4.236 40 10 FICBHM CCCN(CCC)N=Nc1c(-c2cc3ccccc3o2)n[n-]c1C(N)=O ZINC000017885689 220218681 /nfs/dbraw/zinc/21/86/81/220218681.db2.gz WVAHOVAQADQICD-GHVJWSGMSA-N -1 3 354.414 4.043 40 10 FICBHM N=N[C@@H]1SC(=O)N=C1N1N=C(c2ccccc2)C[C@H]1c1ccccc1[O-] ZINC000138936472 570628525 /nfs/dbraw/zinc/62/85/25/570628525.db2.gz RTZOIMLACWGFTP-WMLDXEAASA-N -1 3 365.418 4.166 40 10 FICBHM