smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)nc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2[N+](=O)[O-])n1 ZINC000169351037 205829648 /nfs/dbraw/zinc/82/96/48/205829648.db2.gz RXAUZJMBWHCEQV-CQSZACIVSA-N 0 0 396.812 2.834 1 5 GFBFRN O=c1[nH]c(-c2cccc(O)c2)nc2c1cnn2-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000045298802 205093700 /nfs/dbraw/zinc/09/37/00/205093700.db2.gz IBKNNNAJJNUDDW-UHFFFAOYSA-N 0 0 394.303 2.710 1 5 GFBFRN O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@@H](O)C[NH+]3CCCCC3)c12 ZINC000043024494 205082579 /nfs/dbraw/zinc/08/25/79/205082579.db2.gz IZWZRYRZWLTQJM-HNNXBMFYSA-N 0 0 380.444 2.700 1 5 GFBFRN Cc1cccc(NC(=O)c2cn(CCO)c3c4cccnc4c(O)cc3c2=O)c1 ZINC000103288357 205644924 /nfs/dbraw/zinc/64/49/24/205644924.db2.gz UWCIOEUHSUJXAP-UHFFFAOYSA-N 0 0 389.411 2.808 1 5 GFBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(CO)cc3)cc1)C2 ZINC000045256847 205093548 /nfs/dbraw/zinc/09/35/48/205093548.db2.gz RLBQWTVCCLMHIU-SFHVURJKSA-N 0 0 381.388 2.928 1 5 GFBFRN COc1cc(OC)nc(N2C(=O)CS[C@H]2c2c(Cl)cccc2[N+](=O)[O-])n1 ZINC000169351038 205829901 /nfs/dbraw/zinc/82/99/01/205829901.db2.gz RXAUZJMBWHCEQV-AWEZNQCLSA-N 0 0 396.812 2.834 1 5 GFBFRN O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2ccc(Br)cn21 ZINC000096939364 208331058 /nfs/dbraw/zinc/33/10/58/208331058.db2.gz BLSSKXJKINWGFQ-UHFFFAOYSA-N 0 0 396.222 2.979 1 5 GFBFRN COC(=O)N1C(=S)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101684412 208396655 /nfs/dbraw/zinc/39/66/55/208396655.db2.gz GGASCTFNVPPRQG-AWEZNQCLSA-N 0 0 393.421 2.818 1 5 GFBFRN Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nn12 ZINC000103248875 136191051 /nfs/dbraw/zinc/19/10/51/136191051.db2.gz UXURDGOXWKPPBH-UHFFFAOYSA-N 0 0 390.403 2.998 1 5 GFBFRN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)N(C)C)C(=O)N1 ZINC000013820401 207000343 /nfs/dbraw/zinc/00/03/43/207000343.db2.gz MYCQCVOMONBCIS-OAHLLOKOSA-N 0 0 390.396 2.568 1 5 GFBFRN Cc1nn(C(=O)c2ccncc2)c2c1[C@@H](c1ccccc1[N+](=O)[O-])SC(=N)N2 ZINC000017222160 207088714 /nfs/dbraw/zinc/08/87/14/207088714.db2.gz XPPNIJVCIHKXLU-OAHLLOKOSA-N 0 0 394.416 2.966 1 5 GFBFRN O=c1[nH]c(-c2ccccc2O)nc2c1cnn2-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000045291028 207652101 /nfs/dbraw/zinc/65/21/01/207652101.db2.gz LNAMSNSSJILEAG-UHFFFAOYSA-N 0 0 394.303 2.710 1 5 GFBFRN C/C=C1/C[N+]2([O-])[C@H]3C[C@]45c6c(cc7c(c6OC)OCO7)N=C4OC[C@H]3[C@H]1C[C@@H]52 ZINC000071281022 207931898 /nfs/dbraw/zinc/93/18/98/207931898.db2.gz DQZDTIUNCHBKJR-NBSCQXKLSA-N 0 0 382.416 2.787 1 5 GFBFRN CCn1c2cc(N3CCN(C)CC3)c(N)cc2c(=O)c2c(OC)cc(OC)cc21 ZINC000026258438 207311156 /nfs/dbraw/zinc/31/11/56/207311156.db2.gz TVVHCLVNOBHRKX-UHFFFAOYSA-N 0 0 396.491 2.526 1 5 GFBFRN O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@](O)(CO)C3 ZINC000028819499 207348126 /nfs/dbraw/zinc/34/81/26/207348126.db2.gz VOOBOSCJBDQVBW-DEOSSOPVSA-N 0 0 397.434 2.883 1 5 GFBFRN CN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2n1[C@@H]1CCOC1=O ZINC000040564913 207601429 /nfs/dbraw/zinc/60/14/29/207601429.db2.gz GGVOBBYJQUSRQH-MRXNPFEDSA-N 0 0 380.360 2.709 1 5 GFBFRN C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O ZINC000084633878 208094426 /nfs/dbraw/zinc/09/44/26/208094426.db2.gz HVZDCAIKDVGWCI-QDTBLXIISA-N 0 0 394.449 2.602 1 5 GFBFRN CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2ccccc2[N+](=O)[O-])ON1C ZINC000095589643 208235771 /nfs/dbraw/zinc/23/57/71/208235771.db2.gz IUEONMNLPZALJY-KGLIPLIRSA-N 0 0 387.329 2.761 1 5 GFBFRN COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)C(=O)c2cc(F)ccc21 ZINC000096930099 208330249 /nfs/dbraw/zinc/33/02/49/208330249.db2.gz XDFDLRLKSVYWOR-XYOKQWHBSA-N 0 0 384.319 2.520 1 5 GFBFRN COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001629417 206386633 /nfs/dbraw/zinc/38/66/33/206386633.db2.gz WWVMFIGRYVIVEG-UHFFFAOYSA-N 0 0 378.392 2.591 1 5 GFBFRN CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027422559 207325942 /nfs/dbraw/zinc/32/59/42/207325942.db2.gz GGAGSOVTLZUMLM-UHFFFAOYSA-O 0 0 392.426 2.598 1 5 GFBFRN COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC[C@H](CO)C3)c21 ZINC000013478412 206976470 /nfs/dbraw/zinc/97/64/70/206976470.db2.gz MQLFYKBUKMKFOK-VWLVURMCSA-N 0 0 398.419 2.633 1 5 GFBFRN CN1CCN(c2ccnc3cc4c(cc32)OCO4)C(=O)c2cc([N+](=O)[O-])ccc21 ZINC000026293106 207311881 /nfs/dbraw/zinc/31/18/81/207311881.db2.gz PIUZAOVTEPYPFE-UHFFFAOYSA-N 0 0 392.371 2.968 1 5 GFBFRN COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)O2 ZINC000027524862 207325918 /nfs/dbraw/zinc/32/59/18/207325918.db2.gz VLMZEIREZSCZQU-NHCUHLMSSA-N 0 0 397.427 2.836 1 5 GFBFRN CC1(C)Oc2cc([N+](=O)[O-])sc2[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O ZINC000028769908 207348066 /nfs/dbraw/zinc/34/80/66/207348066.db2.gz OUWSRDNTIGETAU-OCCSQVGLSA-N 0 0 393.377 2.568 1 5 GFBFRN COC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000096272081 208300940 /nfs/dbraw/zinc/30/09/40/208300940.db2.gz KYAYYORCSGKDDP-CQSZACIVSA-N 0 0 377.353 2.653 1 5 GFBFRN CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006665906 206661844 /nfs/dbraw/zinc/66/18/44/206661844.db2.gz HPTXPZUMVHDFCW-CQSZACIVSA-N 0 0 377.353 2.655 1 5 GFBFRN Cn1cc(-c2cnc3ccc4ccc(NS(C)(=O)=O)cc4c(=O)c3c2)cn1 ZINC000034842441 207476072 /nfs/dbraw/zinc/47/60/72/207476072.db2.gz HPFFXKLJHGEJTO-UHFFFAOYSA-N 0 0 380.429 2.520 1 5 GFBFRN COC(=O)C1C(C)=NC(=S)N(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101684368 208395054 /nfs/dbraw/zinc/39/50/54/208395054.db2.gz IPPPADHTNWDRJH-AWEZNQCLSA-N 0 0 393.421 2.818 1 5 GFBFRN COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000013472842 210063489 /nfs/dbraw/zinc/06/34/89/210063489.db2.gz ALTGCRXHZKWXNI-UHFFFAOYSA-N 0 0 388.401 2.788 1 5 GFBFRN CC1(C)[C@@H]([N+](=O)[O-])[C@H](c2ccc(O)cc2)N[C@@H](c2ccc(O)cc2)[C@@H]1[N+](=O)[O-] ZINC000013154608 210053144 /nfs/dbraw/zinc/05/31/44/210053144.db2.gz ONVZBPNGXVPCMU-XSLAGTTESA-N 0 0 387.392 2.800 1 5 GFBFRN COC(=O)c1ccc(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])s3)O2)cc1 ZINC000073156683 211123905 /nfs/dbraw/zinc/12/39/05/211123905.db2.gz SYISQEFNOLEZGC-HNNXBMFYSA-N 0 0 375.362 2.682 1 5 GFBFRN COc1cc(OC[C@H](O)CO)cc2c1c(=O)c1cc3ccccc3cc1n2C ZINC000045299965 210823675 /nfs/dbraw/zinc/82/36/75/210823675.db2.gz CWESVGJWFHUOTE-OAHLLOKOSA-N 0 0 379.412 2.586 1 5 GFBFRN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)N(C)C)C(=O)N1 ZINC000013820403 210092702 /nfs/dbraw/zinc/09/27/02/210092702.db2.gz MYCQCVOMONBCIS-HNNXBMFYSA-N 0 0 390.396 2.568 1 5 GFBFRN COc1ccc2[nH]c(CCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2c1 ZINC000001662835 209336031 /nfs/dbraw/zinc/33/60/31/209336031.db2.gz HVMXMKUOWKBJKD-UHFFFAOYSA-N 0 0 384.348 2.965 1 5 GFBFRN CC[C@@H]1C[N@+]2([O-])CC[C@]34c5ccccc5-n5c3c(cc(C(=O)OC)c5=O)[C@H]1C[C@@H]42 ZINC000253779034 717168146 /nfs/dbraw/zinc/16/81/46/717168146.db2.gz LSJSPFHZCPVBCN-MYSSXBSUSA-N 0 0 392.455 2.838 1 5 GFBFRN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)CN[C@@H](C(F)F)C3)cc1 ZINC000013687054 210078971 /nfs/dbraw/zinc/07/89/71/210078971.db2.gz WIGSIWARHLYNEU-OAHLLOKOSA-N 0 0 383.376 2.675 1 5 GFBFRN COC(=O)COc1ccc2c3ccc4cc5c(cc4c3n(C)cc-2c1=O)OCO5 ZINC000100824103 211391730 /nfs/dbraw/zinc/39/17/30/211391730.db2.gz QWVLWNMOLBNCNI-UHFFFAOYSA-O 0 0 392.387 2.957 1 5 GFBFRN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000084512080 211168424 /nfs/dbraw/zinc/16/84/24/211168424.db2.gz WVMQWYPHKKRCKA-UHFFFAOYSA-N 0 0 384.392 2.504 1 5 GFBFRN COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1OC ZINC000013685547 210079479 /nfs/dbraw/zinc/07/94/79/210079479.db2.gz HFPZDEHIDKJZSN-UHFFFAOYSA-N 0 0 383.360 2.592 1 5 GFBFRN CCOC(=O)[C@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC ZINC000001628688 209334113 /nfs/dbraw/zinc/33/41/13/209334113.db2.gz HPXHVYAJDITCRU-KGLIPLIRSA-N 0 0 375.314 2.826 1 5 GFBFRN COC(=O)c1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])s3)O2)cc1 ZINC000073156691 211123748 /nfs/dbraw/zinc/12/37/48/211123748.db2.gz SYISQEFNOLEZGC-OAHLLOKOSA-N 0 0 375.362 2.682 1 5 GFBFRN COc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)cn1 ZINC000066263491 211002841 /nfs/dbraw/zinc/00/28/41/211002841.db2.gz VZIVZSQHESWNSR-INIZCTEOSA-N 0 0 382.376 2.840 1 5 GFBFRN CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2)cc1 ZINC000095564489 717139329 /nfs/dbraw/zinc/13/93/29/717139329.db2.gz SEIXNUIESNTONX-UHFFFAOYSA-O 0 0 397.561 2.781 1 5 GFBFRN COC(=O)C1=C(C(C)C)NC(=O)N(C(=O)C(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000096272054 211328030 /nfs/dbraw/zinc/32/80/30/211328030.db2.gz VZKTUIHVVJVDPO-INIZCTEOSA-N 0 0 389.408 2.927 1 5 GFBFRN Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000095603179 211282247 /nfs/dbraw/zinc/28/22/47/211282247.db2.gz JKUFNQDAOQAESB-UHFFFAOYSA-N 0 0 376.354 2.850 1 5 GFBFRN Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1 ZINC000169312490 136197074 /nfs/dbraw/zinc/19/70/74/136197074.db2.gz PTNJQVVLYMGNAG-UHFFFAOYSA-N 0 0 396.411 2.740 1 5 GFBFRN COc1ccc(C[C@H]2c3cc(OC)c(O)cc3[C@@H](O)C[N+]2(C)[O-])cc1OC ZINC000014687769 717110610 /nfs/dbraw/zinc/11/06/10/717110610.db2.gz WXNZNGWYACTDLY-PHIGLHEMSA-N 0 0 375.421 2.693 1 5 GFBFRN O=C(CN1CCN(c2ccccc2)CC1)Nc1nc2cc([N+](=O)[O-])ccc2s1 ZINC000073224511 136171453 /nfs/dbraw/zinc/17/14/53/136171453.db2.gz HKNZRHPHCKDTDI-UHFFFAOYSA-N 0 0 397.460 2.965 1 5 GFBFRN COc1ccc(Cc2nnc3n2N[C@H](c2ccc([N+](=O)[O-])o2)S3)cc1OC ZINC000028712917 221682760 /nfs/dbraw/zinc/68/27/60/221682760.db2.gz UNPCKCGEKMLRLI-HNNXBMFYSA-N 0 0 389.393 2.735 1 5 GFBFRN CCOC(=O)[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC ZINC000001628687 212251825 /nfs/dbraw/zinc/25/18/25/212251825.db2.gz HPXHVYAJDITCRU-ZIAGYGMSSA-N 0 0 375.314 2.826 1 5 GFBFRN COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC[C@@H](CO)C3)c21 ZINC000013478410 221268699 /nfs/dbraw/zinc/26/86/99/221268699.db2.gz MQLFYKBUKMKFOK-FNWMBBJUSA-N 0 0 398.419 2.633 1 5 GFBFRN CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)ON1C ZINC000095592426 222357858 /nfs/dbraw/zinc/35/78/58/222357858.db2.gz BYYFIQCHBLAGRT-ZIAGYGMSSA-N 0 0 387.329 2.761 1 5 GFBFRN COC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(C)C ZINC000013534704 221271323 /nfs/dbraw/zinc/27/13/23/221271323.db2.gz ZVKUBEYOUKLQCV-KRWDZBQOSA-N 0 0 392.433 2.738 1 5 GFBFRN CCNC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000013820409 221290945 /nfs/dbraw/zinc/29/09/45/221290945.db2.gz DZEHOACOQBAKNP-HNNXBMFYSA-N 0 0 390.396 2.616 1 5 GFBFRN O=C1COCCN1c1ccc([C@H]2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1F ZINC000095560429 136181779 /nfs/dbraw/zinc/18/17/79/136181779.db2.gz ABCFHKNEUWTNBT-OAHLLOKOSA-N 0 0 375.312 2.556 1 5 GFBFRN O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCS(=O)CC4)cc3)C2)o1 ZINC000095558361 136181898 /nfs/dbraw/zinc/18/18/98/136181898.db2.gz AGTCABIWAHNKEA-INIZCTEOSA-N 0 0 375.406 2.622 1 5 GFBFRN CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)ON1C ZINC000095592752 222358018 /nfs/dbraw/zinc/35/80/18/222358018.db2.gz BYYFIQCHBLAGRT-KGLIPLIRSA-N 0 0 387.329 2.761 1 5 GFBFRN C[N+]1(CCO[P@](=O)([O-])OCCOc2ccc3ccccc3c2)CCOCC1 ZINC000027863123 717115155 /nfs/dbraw/zinc/11/51/55/717115155.db2.gz ITCYXTOPAIXLSC-UHFFFAOYSA-O 0 0 396.400 2.829 1 5 GFBFRN COc1ccc2nc(Nc3nc4cc([N+](=O)[O-])ccc4c(=O)[nH]3)nc(C)c2c1 ZINC000034506758 221798731 /nfs/dbraw/zinc/79/87/31/221798731.db2.gz KGERVPCDISOKNI-UHFFFAOYSA-N 0 0 378.348 2.835 1 5 GFBFRN CCOC(=O)c1cc(-c2cc(OC)c(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])n1C ZINC000001638638 517694114 /nfs/dbraw/zinc/69/41/14/517694114.db2.gz CFXQCBMINKCWRC-UHFFFAOYSA-N 0 0 379.325 2.702 1 5 GFBFRN O=c1c2cnc3ccccc3c2ncn1CCN1CCN(c2ccccc2)CC1 ZINC000072104660 205302899 /nfs/dbraw/zinc/30/28/99/205302899.db2.gz GQJSVQIDKVDKRC-UHFFFAOYSA-N 0 0 385.471 2.767 1 5 GFBFRN O=C(OCc1ccccc1)N1c2cc([N+](=O)[O-])ccc2C(=O)N2CCC[C@H]2[C@@H]1O ZINC000005848944 204154776 /nfs/dbraw/zinc/15/47/76/204154776.db2.gz NGVOOCVAZCEYHR-LPHOPBHVSA-N 0 0 397.387 2.675 1 5 GFBFRN O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@H](O)C[NH+]3CCCCC3)c12 ZINC000043024491 205081857 /nfs/dbraw/zinc/08/18/57/205081857.db2.gz IZWZRYRZWLTQJM-OAHLLOKOSA-N 0 0 380.444 2.700 1 5 GFBFRN COc1ccc(-c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)cn1 ZINC000066252564 205241264 /nfs/dbraw/zinc/24/12/64/205241264.db2.gz QIJDQLRGHKKXCN-INIZCTEOSA-N 0 0 382.376 2.840 1 5 GFBFRN O=C(CCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(c2ccccc2)CC1 ZINC000096932829 136187966 /nfs/dbraw/zinc/18/79/66/136187966.db2.gz HOOFQQZTIDZKCH-UHFFFAOYSA-N 0 0 383.404 2.605 1 5 GFBFRN C/C=C1/C[N+]2([O-])CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC ZINC000238781503 717163456 /nfs/dbraw/zinc/16/34/56/717163456.db2.gz LCSNCVKQHQUJQO-JDVQFISDSA-N 0 0 398.459 2.633 1 5 GFBFRN Nc1ncc(I)c(-c2c[nH]c3cccc([N+](=O)[O-])c32)n1 ZINC000072109907 205304303 /nfs/dbraw/zinc/30/43/03/205304303.db2.gz ROBXRDUFZLGKKE-UHFFFAOYSA-N 0 0 381.133 2.720 1 5 GFBFRN 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