smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1nccc2c3cc(S(=O)(=O)[N-]c4ccc(F)cc4)ccc3[nH]c21 ZINC000084671542 205397130 /nfs/dbraw/zinc/39/71/30/205397130.db2.gz QJZLPNVSDFBNIH-UHFFFAOYSA-N -1 1 384.392 2.755 1 0 GFAFMM O=C1NCCN1c1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1 ZINC000073141546 205355210 /nfs/dbraw/zinc/35/52/10/205355210.db2.gz SOTGVSFKCUIRKQ-UHFFFAOYSA-N -1 1 396.266 2.780 1 0 GFAFMM Cc1c2c(OCc3ccccn3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000096911659 136187812 /nfs/dbraw/zinc/18/78/12/136187812.db2.gz CRKFOGWCRGRZHY-UHFFFAOYSA-N -1 1 381.432 2.533 1 0 GFAFMM COc1c2c(ccc1[C@@]1(O)COc3cc([O-])cc(O)c3C1=O)OC(C)(C)C=C2 ZINC000014711790 206261737 /nfs/dbraw/zinc/26/17/37/206261737.db2.gz SYJLLCMGTNPNAB-NRFANRHFSA-N -1 1 384.384 2.754 1 0 GFAFMM CC1=CC(C)(C)NC(=S)N1c1n[nH]c(N2C(C)=CC(C)(C)NC2=S)n1 ZINC000101425671 208394416 /nfs/dbraw/zinc/39/44/16/208394416.db2.gz SIBUDGABUWUJKQ-UHFFFAOYSA-N -1 1 377.543 2.559 1 0 GFAFMM CC1=CC(C)(C)NC(=S)N1c1n[n-]c(N2C(C)=CC(C)(C)NC2=S)n1 ZINC000101425671 208394420 /nfs/dbraw/zinc/39/44/20/208394420.db2.gz SIBUDGABUWUJKQ-UHFFFAOYSA-N -1 1 377.543 2.559 1 0 GFAFMM Cc1ccc([C@H]2CC(=O)C[C@@H](c3ccc(C)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1 ZINC000001860519 206392849 /nfs/dbraw/zinc/39/28/49/206392849.db2.gz RBIQWIHZDUHBLC-KDURUIRLSA-N -1 1 390.439 2.886 1 0 GFAFMM COCc1c(O)c(C(=O)[O-])c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2 ZINC000014680748 291120995 /nfs/dbraw/zinc/12/09/95/291120995.db2.gz IJJZZLYYFYYEHT-UHFFFAOYSA-N -1 1 388.328 2.697 1 0 biogenic,in-vitro GFAFMM COC(=O)C1(n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)CCCC1 ZINC000101678149 208395720 /nfs/dbraw/zinc/39/57/20/208395720.db2.gz MBFDPKDUVMZYND-UHFFFAOYSA-N -1 1 392.839 2.549 1 0 GFAFMM COc1ccc(C[C@H]2c3cc4c(cc3CCN2C)OCO4)c(C(=O)[O-])c1OC ZINC000013382865 291122429 /nfs/dbraw/zinc/12/24/29/291122429.db2.gz OBMCYABEWGVSQB-HNNXBMFYSA-N -1 1 385.416 2.902 1 0 biogenic,in-vitro GFAFMM CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)[P@](=O)([O-])O ZINC000028639423 207345791 /nfs/dbraw/zinc/34/57/91/207345791.db2.gz NZKKRYAESABOSS-MRXNPFEDSA-N -1 1 387.369 2.931 1 0 GFAFMM COc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 ZINC000034729381 291122027 /nfs/dbraw/zinc/12/20/27/291122027.db2.gz URTJMLCOGKHVDK-PVYVRIBNSA-N -1 1 398.411 2.746 1 0 biogenic,in-vitro GFAFMM COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 ZINC000034729381 291122030 /nfs/dbraw/zinc/12/20/30/291122030.db2.gz URTJMLCOGKHVDK-PVYVRIBNSA-N -1 1 398.411 2.746 1 0 biogenic,in-vitro GFAFMM Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3ncc(C)c4nc(N)nn43)c2)cc1 ZINC000028240888 207337481 /nfs/dbraw/zinc/33/74/81/207337481.db2.gz YYXBRTKSGMBMFW-UHFFFAOYSA-N -1 1 394.460 2.791 1 0 GFAFMM COc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2c1OC(C)(C)[C@@H](O)C2 ZINC000040848760 210797408 /nfs/dbraw/zinc/79/74/08/210797408.db2.gz HTNJCCKJJVLCTO-YJBOKZPZSA-N -1 1 386.400 2.887 1 0 GFAFMM O=C1[N-]C(=O)C(=C2CN(CC3CCCCC3)S(=O)(=O)c3ccccc32)S1 ZINC000018024908 210211134 /nfs/dbraw/zinc/21/11/34/210211134.db2.gz JGKMXCBYOZCPMT-PEZBUJJGSA-N -1 1 392.502 2.965 1 0 GFAFMM CCOc1ccccc1-c1nc2c(-c3ccccc3)nn(CC(N)=O)c2c(=O)[n-]1 ZINC000084596558 211170473 /nfs/dbraw/zinc/17/04/73/211170473.db2.gz MCIIAOGKTNLVDX-UHFFFAOYSA-N -1 1 389.415 2.750 1 0 GFAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2cc(OC)ccc2OC)C1 ZINC000036380658 210724488 /nfs/dbraw/zinc/72/44/88/210724488.db2.gz NYYQCSKFMQYOAZ-UHFFFAOYSA-N -1 1 390.509 2.761 1 0 GFAFMM CN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682612 210079311 /nfs/dbraw/zinc/07/93/11/210079311.db2.gz LJBCGIRJLVWEEJ-UHFFFAOYSA-N -1 1 386.292 2.887 1 0 GFAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N(N2CCCCC2)C3=O)cc1 ZINC000095603534 211281762 /nfs/dbraw/zinc/28/17/62/211281762.db2.gz WPCAZQOIVASKMV-UHFFFAOYSA-N -1 1 399.472 2.793 1 0 GFAFMM COc1cc(O)c(-c2oc3cc(OC)c(OC)c(=O)c-3c([O-])c2OC)cc1O ZINC000015271494 560230104 /nfs/dbraw/zinc/23/01/04/560230104.db2.gz KMDMMDZJQFJXCU-UHFFFAOYSA-N -1 1 390.344 2.611 1 0 biogenic,in-vitro GFAFMM COc1cc(O)c(-c2oc3cc(OC)c(OC)c([O-])c3c(=O)c2OC)cc1O ZINC000015271494 560230106 /nfs/dbraw/zinc/23/01/06/560230106.db2.gz KMDMMDZJQFJXCU-UHFFFAOYSA-N -1 1 390.344 2.611 1 0 biogenic,in-vitro GFAFMM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)[P@](=O)([O-])O)cc2)cc1 ZINC000013680269 210078656 /nfs/dbraw/zinc/07/86/56/210078656.db2.gz BZVYQWLRCHLAGK-KRWDZBQOSA-N -1 1 399.405 2.800 1 0 in-vivo GFAFMM Cc1c(CC(N)=O)c2c(cccc2OC[P@](=O)([O-])O)n1Cc1ccccc1 ZINC000013445963 221269500 /nfs/dbraw/zinc/26/95/00/221269500.db2.gz FOBJTTPHUGXZIA-UHFFFAOYSA-N -1 1 388.360 2.540 1 0 GFAFMM COc1c2occc2c([O-])c2c1O[C@@H]1COc3cc4c(cc3[C@@H]1C2=O)OCO4 ZINC000040974222 221936752 /nfs/dbraw/zinc/93/67/52/221936752.db2.gz VXXNCSXOVPYONX-KGLIPLIRSA-N -1 1 382.324 2.996 1 0 GFAFMM C[C@@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)[P@](=O)([O-])O)c1ccccc1 ZINC000013440518 221268246 /nfs/dbraw/zinc/26/82/46/221268246.db2.gz FBOPVIWMYMFESR-QGHHPUGFSA-N -1 1 375.321 2.568 1 0 GFAFMM Cc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1 ZINC000001860520 212258774 /nfs/dbraw/zinc/25/87/74/212258774.db2.gz RBIQWIHZDUHBLC-OALUTQOASA-N -1 1 390.439 2.886 1 0 GFAFMM O=C1c2c(O)cc([O-])c(Cc3cccc(O)c3)c2O[C@@H](c2ccc(O)cc2)[C@@H]1O ZINC000095911975 291123354 /nfs/dbraw/zinc/12/33/54/291123354.db2.gz QTQFIIUIOXANIY-RTWAWAEBSA-N -1 1 394.379 2.777 1 0 biogenic,in-vitro GFAFMM CCS(=O)(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)[n-]1 ZINC000095601141 222358396 /nfs/dbraw/zinc/35/83/96/222358396.db2.gz PPIGJGJEMYVMQS-UHFFFAOYSA-N -1 1 390.486 2.941 1 0 GFAFMM C[C@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)[P@](=O)([O-])O)c1ccccc1 ZINC000013440520 221267893 /nfs/dbraw/zinc/26/78/93/221267893.db2.gz FBOPVIWMYMFESR-DYZYQPBXSA-N -1 1 375.321 2.568 1 0 GFAFMM CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3c(Cl)c[nH]c32)cc1 ZINC000000592633 212164356 /nfs/dbraw/zinc/16/43/56/212164356.db2.gz PJZNKHQOABLVTK-UHFFFAOYSA-N -1 1 399.881 2.994 1 0 GFAFMM O=C([N-]N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C[C@H]21)c1ccc(Cl)cc1Cl ZINC000013482708 221270816 /nfs/dbraw/zinc/27/08/16/221270816.db2.gz WGFHSIVDHDSQFC-HRBUUUBSSA-N -1 1 377.227 2.691 1 0 GFAFMM O=c1c2cc3c(cc2[n-]cc1S(=O)(=O)c1ccc(Cl)cc1)OCCO3 ZINC000004169915 204030500 /nfs/dbraw/zinc/03/05/00/204030500.db2.gz NLCWAYLEKXNSHL-UHFFFAOYSA-N -1 1 377.805 2.786 1 0 GFAFMM COc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN32)c1 ZINC000045348468 205095688 /nfs/dbraw/zinc/09/56/88/205095688.db2.gz ILSAZNWGTJLATO-UHFFFAOYSA-N -1 1 399.472 2.937 1 0 GFAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2cc(OC)cc(OC)c2)C1 ZINC000036380744 205015173 /nfs/dbraw/zinc/01/51/73/205015173.db2.gz QYPOBPVBTWUJQU-UHFFFAOYSA-N -1 1 390.509 2.761 1 0 GFAFMM CCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[n-]c1=S ZINC000084587748 205396597 /nfs/dbraw/zinc/39/65/97/205396597.db2.gz XXBLGSVNTHIXLC-UHFFFAOYSA-N -1 1 382.449 2.606 1 0 GFAFMM O=C(Nc1ccc2ccccc2c1)[C@@H](n1nnc2ccccc21)[P@@](=O)([O-])O ZINC000040576869 205067388 /nfs/dbraw/zinc/06/73/88/205067388.db2.gz RXQJDCASVKNUIG-SFHVURJKSA-N -1 1 382.316 2.900 1 0 GFAFMM CCc1c(C)c2c(c(O)c1C/C=C(\C)C[N@H+](C)CCP(=O)([O-])[O-])C(=O)OC2 ZINC000036338576 205010926 /nfs/dbraw/zinc/01/09/26/205010926.db2.gz MECNVSJNWKDXSC-WUXMJOGZSA-N -1 1 397.408 2.532 1 0 GFAFMM CCc1c(C)c2c(c(O)c1C/C=C(\C)C[N@@H+](C)CCP(=O)([O-])[O-])C(=O)OC2 ZINC000036338576 205010930 /nfs/dbraw/zinc/01/09/30/205010930.db2.gz MECNVSJNWKDXSC-WUXMJOGZSA-N -1 1 397.408 2.532 1 0 GFAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2Cc2ccc(OC)c(OC)c2)C1 ZINC000036380990 205015478 /nfs/dbraw/zinc/01/54/78/205015478.db2.gz FBESZLCTQRAXBF-UHFFFAOYSA-N -1 1 376.482 2.566 1 0 GFAFMM COc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2c1O[C@](C)(CO)C=C2 ZINC000040864696 205074666 /nfs/dbraw/zinc/07/46/66/205074666.db2.gz DNWBCRWFRVKNFW-KKSFZXQISA-N -1 1 384.384 2.970 1 0 GFAFMM O=C1NCCN1c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000073138886 208032796 /nfs/dbraw/zinc/03/27/96/208032796.db2.gz OEWXNUWPTIZVPV-UHFFFAOYSA-N -1 1 396.266 2.780 1 0 GFAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccc3c(c2)OCCO3)C1 ZINC000036380827 207526371 /nfs/dbraw/zinc/52/63/71/207526371.db2.gz YBGVAWXBMYOXEP-UHFFFAOYSA-N -1 1 388.493 2.515 1 0 GFAFMM C[C@@H](NC(=O)c1cc(=O)c2cccc(NS(C)(=O)=O)c2[n-]1)c1ccccc1 ZINC000095590332 208236716 /nfs/dbraw/zinc/23/67/16/208236716.db2.gz YJQYIRCQGJDNIC-GFCCVEGCSA-N -1 1 385.445 2.803 1 0 GFAFMM COc1cc(-c2c(C(=O)c3ccc([O-])cc3)[nH]c3nc[nH]c(=O)c32)ccc1O ZINC000096921753 208328512 /nfs/dbraw/zinc/32/85/12/208328512.db2.gz FMFFQGKFXYXRKU-UHFFFAOYSA-N -1 1 377.356 2.569 1 0 GFAFMM O=C([O-])C[C@@H]1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21 ZINC000013819509 207001387 /nfs/dbraw/zinc/00/13/87/207001387.db2.gz XSJSITKHPFKCRJ-IBGZPJMESA-N -1 1 393.487 2.809 1 0 GFAFMM Nc1nc2c(ncn2CCC[C@H](c2ccccc2)[P@](=O)([O-])O)c(Cl)n1 ZINC000001633700 206386563 /nfs/dbraw/zinc/38/65/63/206386563.db2.gz WPPBSFQOQFLEDC-LLVKDONJSA-N -1 1 381.760 2.761 1 0 GFAFMM CCOC(=O)N1CC[C@@H]2c3c(nc(-c4ccc(OC)cc4)[n-]c3=O)S[C@H]2C1 ZINC000028524496 207343269 /nfs/dbraw/zinc/34/32/69/207343269.db2.gz WJLYNZTYNQMVLS-KBPBESRZSA-N -1 1 387.461 2.866 1 0 GFAFMM C[C@@H](N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)[P@](=O)([O-])O)c1ccccc1 ZINC000013440516 210061018 /nfs/dbraw/zinc/06/10/18/210061018.db2.gz FBOPVIWMYMFESR-BMLIUANNSA-N -1 1 375.321 2.568 1 0 GFAFMM Cc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1 ZINC000001860522 209341572 /nfs/dbraw/zinc/34/15/72/209341572.db2.gz RBIQWIHZDUHBLC-RTBURBONSA-N -1 1 390.439 2.886 1 0 GFAFMM O=C1[N-]C(=S)NC1=Cc1ccc2cc(-c3ccc4c(c3)COC4=O)ccc2n1 ZINC000101464050 211399888 /nfs/dbraw/zinc/39/98/88/211399888.db2.gz OSQRGLXSBOLHDS-GIJQJNRQSA-N -1 1 387.420 2.917 1 0 GFAFMM O=C1c2c(c3n(c(=O)c2[O-])CCCCC3)C(=O)N1Cc1cccc(Cl)c1F ZINC000071318317 211045711 /nfs/dbraw/zinc/04/57/11/211045711.db2.gz CLNIBTNUPPASTM-UHFFFAOYSA-N -1 1 390.798 2.869 1 0 GFAFMM CC1(C)Oc2cc3oc([C@H](O)Cc4ccccc4)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593598 291119660 /nfs/dbraw/zinc/11/96/60/291119660.db2.gz ICVZNVCTUUYGAV-AUUYWEPGSA-N -1 1 382.412 2.849 1 0 biogenic,in-vitro GFAFMM NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000002921260 209396860 /nfs/dbraw/zinc/39/68/60/209396860.db2.gz GBPAWBQURQGZCG-UHFFFAOYSA-N -1 1 395.440 2.839 1 0 GFAFMM COc1ccc(-c2oc3cc(OC)c(OC)c(=O)c-3c([O-])c2O)c(O)c1OC ZINC000033833444 291122075 /nfs/dbraw/zinc/12/20/75/291122075.db2.gz RYFBIULDSMCKSI-UHFFFAOYSA-N -1 1 390.344 2.611 1 0 biogenic,in-vitro GFAFMM COc1ccc(-c2oc3cc(OC)c(OC)c([O-])c3c(=O)c2O)c(O)c1OC ZINC000033833444 291122077 /nfs/dbraw/zinc/12/20/77/291122077.db2.gz RYFBIULDSMCKSI-UHFFFAOYSA-N -1 1 390.344 2.611 1 0 biogenic,in-vitro GFAFMM Cc1cc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)c([S-])cc1Cl ZINC000001645174 209334878 /nfs/dbraw/zinc/33/48/78/209334878.db2.gz VSKAITXBYUPJDI-UHFFFAOYSA-N -1 1 395.897 2.901 1 0 GFAFMM CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)NC3CCCCCC3)[n-]c12 ZINC000095586149 211280388 /nfs/dbraw/zinc/28/03/88/211280388.db2.gz JGSSBMLRVYBMEM-UHFFFAOYSA-N -1 1 377.466 2.765 1 0 GFAFMM Cc1ccccc1[C@H]1CC(=O)C[C@@H](c2ccccc2C)C12C(=O)[N-]C(=O)NC2=O ZINC000001860529 212259228 /nfs/dbraw/zinc/25/92/28/212259228.db2.gz LIOTUXHAZLUHQQ-KDURUIRLSA-N -1 1 390.439 2.886 1 0 GFAFMM O=C1c2c(c3n(c(=O)c2[O-])CCCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000071330151 222181326 /nfs/dbraw/zinc/18/13/26/222181326.db2.gz UDOUOAWJZIGNLL-UHFFFAOYSA-N -1 1 390.798 2.869 1 0 GFAFMM Cc1c2c(OCc3nccs3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000096911660 136187774 /nfs/dbraw/zinc/18/77/74/136187774.db2.gz MKBPJYXIMGRWJR-UHFFFAOYSA-N -1 1 387.461 2.594 1 0 GFAFMM COc1c2c(ccc1[C@]1(O)COc3cc([O-])cc(O)c3C1=O)OC(C)(C)C=C2 ZINC000014711793 221314477 /nfs/dbraw/zinc/31/44/77/221314477.db2.gz SYJLLCMGTNPNAB-OAQYLSRUSA-N -1 1 384.384 2.754 1 0 GFAFMM NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(Cl)c([O-])c3)c2c1N ZINC000073240602 222268476 /nfs/dbraw/zinc/26/84/76/222268476.db2.gz MXIYRKZKZZAVHV-UHFFFAOYSA-N -1 1 375.841 2.973 1 0 GFAFMM Cc1[nH]nc(C(=O)Nc2nn[n-]n2)c1Cc1cccc(-c2ccc(F)cc2)c1 ZINC000095553391 222354437 /nfs/dbraw/zinc/35/44/37/222354437.db2.gz FUYIFFDZNKCNQC-UHFFFAOYSA-N -1 1 377.383 2.880 1 0 GFAFMM