smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CC[NH+](C)CC4)cc3n21 ZINC000003777766 132385650 /nfs/dbraw/zinc/38/56/50/132385650.db2.gz XQUDASONXZVNEJ-VIFPVBQESA-N 0 2 363.414 2.215 1 0 FEAFLN CCOC(=O)n1c2ccccc2c2c1c1c(c(OC)c2O)C(=O)NC1=O ZINC000001654590 204016648 /nfs/dbraw/zinc/01/66/48/204016648.db2.gz DXBICQVGDKQDDS-UHFFFAOYSA-N 0 2 354.318 2.397 1 0 FEAFLN Cc1c(N2CCC[C@H](CO)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000100918089 132233491 /nfs/dbraw/zinc/23/34/91/132233491.db2.gz YCGOWGAAIASIBF-LBPRGKRZSA-N 0 2 371.437 2.134 1 0 FEAFLN O=c1cnn(-c2ccc([C@H](O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 ZINC000005117204 204193157 /nfs/dbraw/zinc/19/31/57/204193157.db2.gz PDYOESYMTUGYJT-OAHLLOKOSA-N 0 2 364.188 2.309 1 0 FEAFLN Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2cccnc21 ZINC000001485031 204010174 /nfs/dbraw/zinc/01/01/74/204010174.db2.gz VJRCELWLZGOZTR-CQSZACIVSA-N 0 2 368.418 2.441 1 0 FEAFLN CC(C)(O)[C@@H](O)Cc1c(O)cc2occ(-c3ccc(O)cc3)c(O)c-2c1=O ZINC000014819509 560226701 /nfs/dbraw/zinc/22/67/01/560226701.db2.gz ZTEAOMCBLMDBDX-INIZCTEOSA-N 0 2 372.373 2.251 1 0 biogenic,in-vitro FEAFLN CC(C)(O)[C@@H](O)Cc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O ZINC000014819509 560226703 /nfs/dbraw/zinc/22/67/03/560226703.db2.gz ZTEAOMCBLMDBDX-INIZCTEOSA-N 0 2 372.373 2.251 1 0 biogenic,in-vitro FEAFLN O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@H]2CCOC[C@H]12 ZINC000028525005 581100794 /nfs/dbraw/zinc/10/07/94/581100794.db2.gz RCVWWPSJYZKVFU-OALUTQOASA-N 0 2 353.466 2.489 1 0 FEAFLN C[N@@H+]1C[C@H]2CC[C@@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000021983544 539690311 /nfs/dbraw/zinc/69/03/11/539690311.db2.gz WBAZKXNBWFVTFI-CHWSQXEVSA-N 0 2 371.412 2.457 2 0 FEAFLN C[N@H+]1C[C@H]2CC[C@@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000021983544 539690316 /nfs/dbraw/zinc/69/03/16/539690316.db2.gz WBAZKXNBWFVTFI-CHWSQXEVSA-N 0 2 371.412 2.457 2 0 FEAFLN c1cn(-c2ccc(N3CCC(OC4=CC=C[C@@H]5[NH2+]C=C[C@@H]45)CC3)nn2)c[nH+]1 ZINC000101310874 209224407 /nfs/dbraw/zinc/22/44/07/209224407.db2.gz UJIMAOCGCGNVGP-SJORKVTESA-N 0 2 362.437 2.203 1 0 FEAFLN Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CC[C@@H](c4ccccn4)C3)cc21 ZINC000040861915 208272110 /nfs/dbraw/zinc/27/21/10/208272110.db2.gz UVAPNZZVCCISIM-GFCCVEGCSA-N 0 2 364.405 2.208 1 0 FEAFLN COc1nccc2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn21 ZINC000103195580 209248136 /nfs/dbraw/zinc/24/81/36/209248136.db2.gz UWQILJCIXQGFHV-UHFFFAOYSA-N 0 2 374.209 2.241 1 0 FEAFLN CN1C(=O)[C@@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccccc3)[C@H]2C1=O ZINC000101789493 209230792 /nfs/dbraw/zinc/23/07/92/209230792.db2.gz DIJLPIGOFMVRRF-VQIMIIECSA-N 0 2 372.384 2.257 1 0 FEAFLN CCOC(=O)CCCn1c(C)c(C)c2c1N=C(SC)N1CC(=O)N=C21 ZINC000103006378 209246059 /nfs/dbraw/zinc/24/60/59/209246059.db2.gz ULVAAXSEECZDRK-UHFFFAOYSA-N 0 2 362.455 2.401 1 0 FEAFLN CCOC(=O)c1cnc2c(cnn2CC)c1NS(=O)(=O)c1ccccc1 ZINC000040891894 208273844 /nfs/dbraw/zinc/27/38/44/208273844.db2.gz HDCKODMRMWYHKK-UHFFFAOYSA-N 0 2 374.422 2.429 1 0 FEAFLN NC(=O)c1nccc2c3cc(S(=O)(=O)Nc4nccs4)ccc3[nH]c21 ZINC000084668617 208960187 /nfs/dbraw/zinc/96/01/87/208960187.db2.gz BNGYTNLZEGJRDT-UHFFFAOYSA-N 0 2 373.419 2.072 1 0 FEAFLN O=C1NC(=O)C(=C(/C=C/c2ccccc2)c2nc3ccccc3[nH]2)C(=O)N1 ZINC000103183806 222323216 /nfs/dbraw/zinc/32/32/16/222323216.db2.gz YGGUILYVXUWAAW-ZHACJKMWSA-N 0 2 358.357 2.396 1 0 FEAFLN CCCc1nn2c(nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c2=O)[nH]1 ZINC000015973621 220173303 /nfs/dbraw/zinc/17/33/03/220173303.db2.gz XEVOHUVLLWMJRS-UHFFFAOYSA-N 0 2 365.390 2.031 1 0 FEAFLN CC(C)(O)[C@@H](O)Cc1c(O)cc(=O)c2c(O)c(-c3ccc(O)cc3)coc1-2 ZINC000014819532 211102846 /nfs/dbraw/zinc/10/28/46/211102846.db2.gz ZPPVCMASJXQQMG-INIZCTEOSA-N 0 2 372.373 2.251 1 0 biogenic,in-vitro FEAFLN CC(C)(O)[C@@H](O)Cc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12 ZINC000014819532 211102851 /nfs/dbraw/zinc/10/28/51/211102851.db2.gz ZPPVCMASJXQQMG-INIZCTEOSA-N 0 2 372.373 2.251 1 0 biogenic,in-vitro FEAFLN O=C(NCc1ccc(F)cc1)c1nc2c3ccccc3on2c(=O)c1O ZINC000064548740 212039246 /nfs/dbraw/zinc/03/92/46/212039246.db2.gz JQGGJVMHMXIAHH-UHFFFAOYSA-N 0 2 353.309 2.215 1 0 FEAFLN O=C([O-])[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013130908 220059001 /nfs/dbraw/zinc/05/90/01/220059001.db2.gz UMRYQUBZRNBMRO-ZGBXMTLHSA-N 0 2 366.461 2.367 1 0 FEAFLN COC(=O)c1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O ZINC000013383465 211032337 /nfs/dbraw/zinc/03/23/37/211032337.db2.gz OLRFQFIJODVBCC-UHFFFAOYSA-N 0 2 358.302 2.372 1 0 biogenic,in-vitro FEAFLN COC(=O)c1cc(=O)c2c(O)c(O)c(-c3ccc(OC)c(O)c3)oc-2c1 ZINC000013383465 211032340 /nfs/dbraw/zinc/03/23/40/211032340.db2.gz OLRFQFIJODVBCC-UHFFFAOYSA-N 0 2 358.302 2.372 1 0 biogenic,in-vitro FEAFLN COc1c(I)c2oc(C)cc(O)c-2c(=O)c1OC ZINC000066074051 221239248 /nfs/dbraw/zinc/23/92/48/221239248.db2.gz GWBUEBVNCXISFW-UHFFFAOYSA-N 0 2 362.119 2.429 1 0 FEAFLN O=C([O-])c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c(c1)CCCC2 ZINC000013861925 211064451 /nfs/dbraw/zinc/06/44/51/211064451.db2.gz QYLCLEVVCQXKFN-MRXNPFEDSA-N 0 2 354.410 2.190 1 0 FEAFLN O=C([O-])c1cn(Cc2ccc(-n3cc[nH+]c3)cc2)c2c(c1=O)[C@@H](O)CCC2 ZINC000049071257 221019763 /nfs/dbraw/zinc/01/97/63/221019763.db2.gz MEJNGKCNDXJOBP-KRWDZBQOSA-N 0 2 365.389 2.150 1 0 FEAFLN O=C(O)c1cn(Cc2ccc3c(c2)CC(=O)N3)c2cccc(F)c2c1=O ZINC000068204775 221314105 /nfs/dbraw/zinc/31/41/05/221314105.db2.gz LOGHPHAPMZWOCA-UHFFFAOYSA-N 0 2 352.321 2.382 1 0 FEAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](C4CC4)CC3)c(F)cc2c1=O ZINC000026939795 136153359 /nfs/dbraw/zinc/15/33/59/136153359.db2.gz QZVSAKBNYDQTJU-UHFFFAOYSA-N 0 2 371.412 2.458 1 0 FEAFLN CN1C(=O)[C@@H]2C(c3cn(-c4ccccc4)nc3-c3ccccc3)=NO[C@@H]2C1=O ZINC000101789482 222284175 /nfs/dbraw/zinc/28/41/75/222284175.db2.gz DIJLPIGOFMVRRF-APWZRJJASA-N 0 2 372.384 2.257 1 0 FEAFLN CCCCCc1ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)c(F)c1 ZINC000049088851 221019599 /nfs/dbraw/zinc/01/95/99/221019599.db2.gz SMCAMLBVPBWGKN-MRXNPFEDSA-N 0 2 363.366 2.290 1 0 FEAFLN CCCCCc1ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)c(F)c1 ZINC000049088851 221019600 /nfs/dbraw/zinc/01/96/00/221019600.db2.gz SMCAMLBVPBWGKN-MRXNPFEDSA-N 0 2 363.366 2.290 1 0 FEAFLN O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCOC[C@H]12 ZINC000028525004 581100783 /nfs/dbraw/zinc/10/07/83/581100783.db2.gz RCVWWPSJYZKVFU-RBUKOAKNSA-N 0 2 353.466 2.489 1 0 FEAFLN CCCCN1C(=O)NC(=O)C(=C(O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000101492394 222276054 /nfs/dbraw/zinc/27/60/54/222276054.db2.gz KQDDWXNOHKMGJJ-QXRPCXSHSA-N 0 2 358.350 2.119 3 0 FEAFLN O=C([O-])[C@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1ccccc1 ZINC000013807269 220095455 /nfs/dbraw/zinc/09/54/55/220095455.db2.gz KENABUKLZKAHBP-CVEARBPZSA-N 0 2 356.426 2.484 1 0 FEAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 ZINC000066251930 136136768 /nfs/dbraw/zinc/13/67/68/136136768.db2.gz QNGDHYLAXURQET-UHFFFAOYSA-N 0 2 366.364 2.207 1 0 FEAFLN O=c1[nH]nc(CN2CCN(c3nc4cc(F)ccc4n4cccc34)CC2)o1 ZINC000040877564 136120520 /nfs/dbraw/zinc/12/05/20/136120520.db2.gz NHECXIKSXNVVSJ-UHFFFAOYSA-N 0 2 368.372 2.037 1 0 FEAFLN CC(C)(C)N1C(=O)c2ccccc2NC(=O)C1C(=O)NCc1ccco1 ZINC000169305123 206249287 /nfs/dbraw/zinc/24/92/87/206249287.db2.gz XEQYREPEFSTTRW-OAHLLOKOSA-N 0 2 355.394 2.157 3 0 FEAFLN CCN1C[C@H](C)n2c3cnn(Cc4ccc(F)cc4)c(=O)c3c(O)c2C1=O ZINC000040848657 205083060 /nfs/dbraw/zinc/08/30/60/205083060.db2.gz NOTKQRIPSRTPNZ-NSHDSACASA-N 0 2 370.384 2.128 1 0 FEAFLN O=c1cnn(-c2ccc([C@@H](O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 ZINC000005117202 207081625 /nfs/dbraw/zinc/08/16/25/207081625.db2.gz PDYOESYMTUGYJT-HNNXBMFYSA-N 0 2 364.188 2.309 1 0 FEAFLN COc1ccccc1-c1csc(NC(=O)C[C@H]2SC(=O)NC2=O)n1 ZINC000096916372 209162045 /nfs/dbraw/zinc/16/20/45/209162045.db2.gz LJUNXWUKOZVSOQ-LLVKDONJSA-N 0 2 363.420 2.499 1 0 FEAFLN O=C(O)c1cn(Cc2ccc(-n3cccn3)nc2)c2c(F)cccc2c1=O ZINC000045366862 208331707 /nfs/dbraw/zinc/33/17/07/208331707.db2.gz IJPUYBQPNUKIJG-UHFFFAOYSA-N 0 2 364.336 2.468 1 0 FEAFLN Cc1c(N2CCC[C@@H](CO)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000100918093 132233415 /nfs/dbraw/zinc/23/34/15/132233415.db2.gz YCGOWGAAIASIBF-GFCCVEGCSA-N 0 2 371.437 2.134 1 0 FEAFLN O=C([O-])[C@@H]1Cc2cn(c[nH+]2)CCCCOc2ccc(Cl)c(c2)C(=O)N1 ZINC000103260935 209251255 /nfs/dbraw/zinc/25/12/55/209251255.db2.gz CNVZYIOAIFJZCD-HNNXBMFYSA-N 0 2 363.801 2.135 1 0 FEAFLN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1n[nH]c(=S)o1 ZINC000095593864 209083625 /nfs/dbraw/zinc/08/36/25/209083625.db2.gz UNEOPHOCJOVLGI-UHFFFAOYSA-N 0 2 366.402 2.354 1 0 FEAFLN Cc1sc2nc3[nH]c(CC(=O)Nc4ccccc4)nn3c(=O)c2c1C ZINC000103096284 222321329 /nfs/dbraw/zinc/32/13/29/222321329.db2.gz CHCQWVLTJNODEB-UHFFFAOYSA-N 0 2 353.407 2.430 1 0 FEAFLN CCOC(=O)c1c[nH]c(=NN2C(=O)C=C(C)C2=O)nc1-c1ccc(C)s1 ZINC000013818159 211061618 /nfs/dbraw/zinc/06/16/18/211061618.db2.gz BWEQFSUYJKESNJ-UHFFFAOYSA-N 0 2 372.406 2.332 1 0 FEAFLN COc1cccc2nc(C(F)(F)F)nc(NN3C(=O)C=C(C)C3=O)c21 ZINC000013587558 211040815 /nfs/dbraw/zinc/04/08/15/211040815.db2.gz QUNDTWAVFFGEKW-UHFFFAOYSA-N 0 2 352.272 2.299 1 0 FEAFLN O=C1NC(=O)C(=C(/C=C/c2ccccc2O)c2nc3ccccc3[nH]2)C(=O)N1 ZINC000103183804 222323029 /nfs/dbraw/zinc/32/30/29/222323029.db2.gz WSIOJYDAYUFSEM-MDZDMXLPSA-N 0 2 374.356 2.102 1 0 FEAFLN CCOC(=O)c1c[nH]c(=NN2C(=O)C=C(C)C2=O)nc1-c1ccsc1 ZINC000013818156 211061700 /nfs/dbraw/zinc/06/17/00/211061700.db2.gz AZUKCBCPTRCFKD-UHFFFAOYSA-N 0 2 358.379 2.024 1 0 FEAFLN Cc1c(N2CC[NH+](C)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000003781904 132385757 /nfs/dbraw/zinc/38/57/57/132385757.db2.gz TWZOTKDYRJQDLD-UHFFFAOYSA-N 0 2 359.401 2.234 1 0 FEAFLN O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@@H]2CCOC[C@@H]12 ZINC000169352147 581100845 /nfs/dbraw/zinc/10/08/45/581100845.db2.gz RCVWWPSJYZKVFU-RTBURBONSA-N 0 2 353.466 2.489 1 0 FEAFLN O=C(O)c1cn(Cc2ccc3[nH]c(=O)[nH]c3c2)c2cccc(F)c2c1=O ZINC000071341472 221343920 /nfs/dbraw/zinc/34/39/20/221343920.db2.gz UULWIWYGCABLGS-UHFFFAOYSA-N 0 2 353.309 2.057 1 0 FEAFLN CN1C(=O)[C@@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2C1=O ZINC000101789488 222284606 /nfs/dbraw/zinc/28/46/06/222284606.db2.gz DIJLPIGOFMVRRF-QFBILLFUSA-N 0 2 372.384 2.257 1 0 FEAFLN O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=[NH+][C@H]2CCOC[C@@H]12 ZINC000169352149 581100960 /nfs/dbraw/zinc/10/09/60/581100960.db2.gz RCVWWPSJYZKVFU-MOPGFXCFSA-N 0 2 353.466 2.489 1 0 FEAFLN O=C([O-])C1(CCCCn2c[nH+]c3c2NC=NC[C@H]3O)Cc2ccccc2C1 ZINC000013807384 220096152 /nfs/dbraw/zinc/09/61/52/220096152.db2.gz OKELXQCITSLUFC-MRXNPFEDSA-N 0 2 368.437 2.410 1 0 FEAFLN O=C([O-])[C@H]1Cc2cn(c[nH+]2)CCCCOc2ccc(Cl)c(c2)C(=O)N1 ZINC000103260942 222329190 /nfs/dbraw/zinc/32/91/90/222329190.db2.gz CNVZYIOAIFJZCD-OAHLLOKOSA-N 0 2 363.801 2.135 1 0 FEAFLN COc1cc(OC)c(S(=O)(=O)Nc2ccc(C)cn2)cc1NC(C)=O ZINC000004239969 219557080 /nfs/dbraw/zinc/55/70/80/219557080.db2.gz AYODEPXYFQQAQQ-UHFFFAOYSA-N 0 2 365.411 2.166 3 0 FEAFLN O=C([O-])C1(CCCCn2c[nH+]c3c2NC=NC[C@@H]3O)Cc2ccccc2C1 ZINC000013807387 220095422 /nfs/dbraw/zinc/09/54/22/220095422.db2.gz OKELXQCITSLUFC-INIZCTEOSA-N 0 2 368.437 2.410 1 0 FEAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3CCOCC3)c(F)cc2c1=O ZINC000013651568 132869562 /nfs/dbraw/zinc/86/95/62/132869562.db2.gz FHJKCFNPRSJSNU-UHFFFAOYSA-N 0 2 350.321 2.149 1 0 FEAFLN O=C([O-])Cc1nn(Cc2cn3ccc(Cl)cc3[nH+]2)c(=O)c2ccccc12 ZINC000013449085 220068364 /nfs/dbraw/zinc/06/83/64/220068364.db2.gz AVNGSRVYRUTXJU-UHFFFAOYSA-N 0 2 368.780 2.373 1 0 FEAFLN O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(-c2ccc(F)cc2)s1 ZINC000103284967 222331751 /nfs/dbraw/zinc/33/17/51/222331751.db2.gz JYSKDJBOUWJDHP-QMMMGPOBSA-N 0 2 352.372 2.024 1 0 FEAFLN Cc1c(N2CCSCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000150561838 132252520 /nfs/dbraw/zinc/25/25/20/132252520.db2.gz ZEYLGJDBRLOIDR-UHFFFAOYSA-N 0 2 359.451 2.478 1 0 FEAFLN O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(-c2ccc(F)cc2)s1 ZINC000103284963 222332575 /nfs/dbraw/zinc/33/25/75/222332575.db2.gz JYSKDJBOUWJDHP-MRVPVSSYSA-N 0 2 352.372 2.024 1 0 FEAFLN