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)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N=C(O)NC(C)(C)C ZINC000028710515 563062598 /nfs/dbraw/zinc/06/25/98/563062598.db2.gz NIWAIQPZDQLJNJ-UHFFFAOYSA-N 0 2 437.474 3.695 1 30 IHEFLN CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c1C(=O)C(OC)=CC2=O ZINC000038152176 563096693 /nfs/dbraw/zinc/09/66/93/563096693.db2.gz NRIQFZSJCHEAQX-UHFFFAOYSA-N 0 2 441.528 3.867 1 30 IHEFLN O=C(O)c1cn(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)CCS4)c(F)cc2c1=O ZINC000049051120 563136847 /nfs/dbraw/zinc/13/68/47/563136847.db2.gz YKWBUMRDZIZECT-XQNSMLJCSA-N 0 2 429.473 3.605 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(N2CCCC2=O)cc1 ZINC000095582204 563187775 /nfs/dbraw/zinc/18/77/75/563187775.db2.gz ZCNHFVHTRLYFFW-UHFFFAOYSA-N 0 2 440.506 3.735 1 30 IHEFLN COC(=O)CN(C)Cc1c(O)c(C(=O)/C=C/c2ccccc2Cl)c(OC)cc1OC ZINC000028896990 563068832 /nfs/dbraw/zinc/06/88/32/563068832.db2.gz GAFLECQUABHXPO-MDZDMXLPSA-N 0 2 433.888 3.564 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1cc[nH]n1 ZINC000095585530 563188938 /nfs/dbraw/zinc/18/89/38/563188938.db2.gz YEPXNNRWFYOMMQ-UHFFFAOYSA-N 0 2 442.457 3.532 1 30 IHEFLN O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCC(=NO)CC3)c(F)cc2c1=O ZINC000000598157 132227556 /nfs/dbraw/zinc/22/75/56/132227556.db2.gz ZJFBXHFDBSQLCL-UHFFFAOYSA-N 0 2 431.370 3.537 1 30 IHEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1cccc(OC)c1)CCCC2 ZINC000028564967 563057952 /nfs/dbraw/zinc/05/79/52/563057952.db2.gz CZEYKCOLCLGTSL-UHFFFAOYSA-N 0 2 438.527 3.527 1 30 IHEFLN Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C1CCCC1)C3 ZINC000085594165 291373583 /nfs/dbraw/zinc/37/35/83/291373583.db2.gz ONCSHVMVNNVFKC-JLGINSKQSA-N 0 2 428.481 3.780 1 30 biogenic,in-vitro IHEFLN O=C(C=Cc1ccc(O)cc1)COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1 ZINC000072119913 563163804 /nfs/dbraw/zinc/16/38/04/563163804.db2.gz SDBJPXAJQXXKEA-FPYGCLRLSA-N 0 2 446.411 3.944 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1cocn1 ZINC000095584181 563188540 /nfs/dbraw/zinc/18/85/40/563188540.db2.gz MAIKVVTUKQXHNY-UHFFFAOYSA-N 0 2 443.441 3.797 1 30 IHEFLN COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c([O-])c1CN1CC[NH+](C)CC1 ZINC000045350358 563132147 /nfs/dbraw/zinc/13/21/47/563132147.db2.gz QCWVSYNWEIEHPH-BQYQJAHWSA-N 0 2 430.932 3.706 1 30 IHEFLN C[C@H]1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O ZINC000049051128 563136852 /nfs/dbraw/zinc/13/68/52/563136852.db2.gz IPQZTUUOPATJGW-NSHDSACASA-N 0 2 428.485 3.590 1 30 IHEFLN Cn1cc(S(=O)(=O)N=C(O)Nc2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21 ZINC000001643610 562923591 /nfs/dbraw/zinc/92/35/91/562923591.db2.gz FBELQBFFMCNOFE-UHFFFAOYSA-N 0 2 426.281 3.560 1 30 IHEFLN Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000100271000 525521566 /nfs/dbraw/zinc/52/15/66/525521566.db2.gz OHYVTXHDZQMVHR-BZCDASSZSA-N 0 2 439.928 3.735 1 30 IHEFLN CON=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 ZINC000029203376 563076353 /nfs/dbraw/zinc/07/63/53/563076353.db2.gz IPHPAMMGXDZTLF-UHFFFAOYSA-N 0 2 445.397 3.709 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1c[nH]nc1N ZINC000095583124 563188185 /nfs/dbraw/zinc/18/81/85/563188185.db2.gz OGTUPXMVLAWQMU-UHFFFAOYSA-N 0 2 438.494 3.580 1 30 IHEFLN CCOP(=O)(OCC)[C@@H](C#N)c1cc2c(s1)=C(C)O[P@@](=O)(OCC)C=2C#N ZINC000064454261 563153603 /nfs/dbraw/zinc/15/36/03/563153603.db2.gz ZMBPGMDEVARHIW-RXBISOJRSA-N 0 2 430.359 3.599 1 30 IHEFLN CCOP(=O)(OCC)C(C#N)c1cc2c(s1)=C(C)O[P@@](=O)(OCC)C=2C#N ZINC000064454261 563153605 /nfs/dbraw/zinc/15/36/05/563153605.db2.gz ZMBPGMDEVARHIW-RXBISOJRSA-N 0 2 430.359 3.599 1 30 IHEFLN CCN1C(=O)[C@](c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000040379404 563099516 /nfs/dbraw/zinc/09/95/16/563099516.db2.gz WRMRRJYVWNKAIL-JOCHJYFZSA-N 0 2 447.457 3.779 1 30 IHEFLN CCCNC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccccc1)CCCCC2 ZINC000045287966 563128533 /nfs/dbraw/zinc/12/85/33/563128533.db2.gz OUDXNOQMKPCNTJ-UHFFFAOYSA-N 0 2 435.571 3.872 1 30 IHEFLN CCOP(=O)(OCC)[C@H](C#N)c1cc2c(s1)=C(C)O[P@@](=O)(OCC)C=2C#N ZINC000064454257 563153561 /nfs/dbraw/zinc/15/35/61/563153561.db2.gz ZMBPGMDEVARHIW-PTFIGZPYSA-N 0 2 430.359 3.599 1 30 IHEFLN CCOP(=O)(OCC)C(C#N)c1cc2c(s1)=C(C)O[P@@](=O)(OCC)C=2C#N ZINC000064454257 563153562 /nfs/dbraw/zinc/15/35/62/563153562.db2.gz ZMBPGMDEVARHIW-PTFIGZPYSA-N 0 2 430.359 3.599 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccc(F)c1-c1cc[nH]n1 ZINC000095585829 563189059 /nfs/dbraw/zinc/18/90/59/563189059.db2.gz LJKBUBIGQFEOOH-UHFFFAOYSA-N 0 2 442.457 3.532 1 30 IHEFLN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(C#N)c2)cc1 ZINC000013672866 563000105 /nfs/dbraw/zinc/00/01/05/563000105.db2.gz YXWMNXXIQMALNV-UHFFFAOYSA-N 0 2 430.599 3.803 1 30 IHEFLN CC(C)N1C(=O)C(=O)N=C1N=C(NC(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 ZINC000028528443 563057153 /nfs/dbraw/zinc/05/71/53/563057153.db2.gz AVNNEMQZWGMDMG-UHFFFAOYSA-N 0 2 442.303 3.624 1 30 IHEFLN O=C(C=Cc1ccc(OCc2nc3ccccc3[nH]2)cc1)c1cc(-c2nn[nH]n2)ccc1O ZINC000058563925 563144571 /nfs/dbraw/zinc/14/45/71/563144571.db2.gz DCODKKUTGXHLGW-YRNVUSSQSA-N 0 2 438.447 3.924 1 30 IHEFLN Cc1[nH]n(C)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422132 563102420 /nfs/dbraw/zinc/10/24/20/563102420.db2.gz YLMMXWDOGKRQHK-OAQYLSRUSA-N 0 2 433.430 3.512 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1nnco1 ZINC000095582467 563187874 /nfs/dbraw/zinc/18/78/74/563187874.db2.gz MUQWTOMEBVOHEY-UHFFFAOYSA-N 0 2 425.451 3.658 1 30 IHEFLN C=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)[nH+]cc1C(=O)[O-] ZINC000013832796 563011444 /nfs/dbraw/zinc/01/14/44/563011444.db2.gz QZOGFSQINGHROT-UHFFFAOYSA-N 0 2 427.468 3.523 1 30 IHEFLN C[C@@H]1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O ZINC000049051124 563136868 /nfs/dbraw/zinc/13/68/68/563136868.db2.gz IPQZTUUOPATJGW-LLVKDONJSA-N 0 2 428.485 3.590 1 30 IHEFLN CCN1C(=O)[C@@](c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000040379405 563099550 /nfs/dbraw/zinc/09/95/50/563099550.db2.gz WRMRRJYVWNKAIL-QFIPXVFZSA-N 0 2 447.457 3.779 1 30 IHEFLN CCOC(=O)c1c2c(sc1NC(O)=NS(=O)(=O)c1ccccn1)CC(C)(C)CC2 ZINC000028565486 563058065 /nfs/dbraw/zinc/05/80/65/563058065.db2.gz RDKRQOKUYFGGDU-UHFFFAOYSA-N 0 2 437.543 3.550 1 30 IHEFLN COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1CN1CC[NH+](C)CC1 ZINC000028896958 563068868 /nfs/dbraw/zinc/06/88/68/563068868.db2.gz VESCKXRYCXYWGF-CMDGGOBGSA-N 0 2 430.932 3.706 1 30 IHEFLN CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c(NS(C)(=O)=O)c(C#N)c2)cc1 ZINC000040879654 563109769 /nfs/dbraw/zinc/10/97/69/563109769.db2.gz KYIBDFYQJIGXCS-UHFFFAOYSA-N 0 2 431.533 3.615 1 30 IHEFLN N#Cc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 ZINC000095580986 563187491 /nfs/dbraw/zinc/18/74/91/563187491.db2.gz HHFKSRYZXUZJOU-UHFFFAOYSA-N 0 2 448.489 3.665 1 30 IHEFLN Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1C1CCCC1)C3 ZINC000085594167 291373613 /nfs/dbraw/zinc/37/36/13/291373613.db2.gz ONCSHVMVNNVFKC-MEKIYTOJSA-N 0 2 428.481 3.780 1 30 biogenic,in-vitro IHEFLN CCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N=C(O)NC(C)(C)C)cc1 ZINC000028710505 563062609 /nfs/dbraw/zinc/06/26/09/563062609.db2.gz MVJNRXMDAVMTIJ-UHFFFAOYSA-N 0 2 437.474 3.777 1 30 IHEFLN CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CO)s2)cc1 ZINC000066075270 563157391 /nfs/dbraw/zinc/15/73/91/563157391.db2.gz ZYXCDTSHWOVFEL-UHFFFAOYSA-N 0 2 440.591 3.910 1 30 IHEFLN COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000034776113 563087057 /nfs/dbraw/zinc/08/70/57/563087057.db2.gz IUTZBCHOYURBOO-UHFFFAOYSA-N 0 2 449.294 3.916 1 30 IHEFLN CC(C)c1ccccc1NC(=NC#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O ZINC000036143839 563091250 /nfs/dbraw/zinc/09/12/50/563091250.db2.gz MJYWNWXBXOJFTD-UHFFFAOYSA-N 0 2 435.937 3.780 1 30 IHEFLN CCOP(=O)(OCC)[C@H](C#N)c1cc2c(s1)=C(C)O[P@](=O)(OCC)C=2C#N ZINC000064454259 563153556 /nfs/dbraw/zinc/15/35/56/563153556.db2.gz ZMBPGMDEVARHIW-IYJVBRSBSA-N 0 2 430.359 3.599 1 30 IHEFLN CCOP(=O)(OCC)C(C#N)c1cc2c(s1)=C(C)O[P@](=O)(OCC)C=2C#N ZINC000064454259 563153557 /nfs/dbraw/zinc/15/35/57/563153557.db2.gz ZMBPGMDEVARHIW-IYJVBRSBSA-N 0 2 430.359 3.599 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(F)cn2)cc1 ZINC000095582125 563187794 /nfs/dbraw/zinc/18/77/94/563187794.db2.gz XHMICHUAVCZSAK-UHFFFAOYSA-N 0 2 441.469 3.933 1 30 IHEFLN Cc1[nH]n(C)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000040422130 563102384 /nfs/dbraw/zinc/10/23/84/563102384.db2.gz YLMMXWDOGKRQHK-NRFANRHFSA-N 0 2 433.430 3.512 1 30 IHEFLN CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1 ZINC000028710500 563062647 /nfs/dbraw/zinc/06/26/47/563062647.db2.gz NWNLTHKKVZYMQA-UHFFFAOYSA-N 0 2 437.474 3.778 1 30 IHEFLN CCOP(=O)(OCC)[C@@H](C#N)c1cc2c(s1)=C(C)O[P@](=O)(OCC)C=2C#N ZINC000064454263 563153591 /nfs/dbraw/zinc/15/35/91/563153591.db2.gz ZMBPGMDEVARHIW-RMKBEBRYSA-N 0 2 430.359 3.599 1 30 IHEFLN CCOP(=O)(OCC)C(C#N)c1cc2c(s1)=C(C)O[P@](=O)(OCC)C=2C#N ZINC000064454263 563153593 /nfs/dbraw/zinc/15/35/93/563153593.db2.gz ZMBPGMDEVARHIW-RMKBEBRYSA-N 0 2 430.359 3.599 1 30 IHEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1cccc(Cc2cc[nH]n2)c1 ZINC000095584738 563188645 /nfs/dbraw/zinc/18/86/45/563188645.db2.gz VVGZTCBWMDPCCL-UHFFFAOYSA-N 0 2 437.506 3.922 1 30 IHEFLN