smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)NCC(=O)N2C[C@H]3CCC[C@@H](C2)[NH2+]3)cn1 ZINC000159489104 376985730 /nfs/dbraw/zinc/98/57/30/376985730.db2.gz MWKRHRIRNAYLOV-PHIMTYICSA-N 1 0 327.410 -0.949 20 70 EBIDRO Cc1nn(C)c2ncc(S(=O)(=O)NC[C@](C)(O)C[NH+](C)C)cc12 ZINC000161441876 377344172 /nfs/dbraw/zinc/34/41/72/377344172.db2.gz MTVWFXNPOCJCQQ-AWEZNQCLSA-N 1 0 341.437 -0.132 20 70 EBIDRO CC1CC[NH+](C[C@H](O)CNC(=O)N[C@H]2CCc3ncnn3C2)CC1 ZINC000161147973 379220409 /nfs/dbraw/zinc/22/04/09/379220409.db2.gz CYCAIPGPPIMNFG-UONOGXRCSA-N 1 0 336.440 -0.015 20 70 EBIDRO CC1CC[NH+](C[C@@H](O)CNC(=O)N[C@@H]2CCc3ncnn3C2)CC1 ZINC000161147898 379221514 /nfs/dbraw/zinc/22/15/14/379221514.db2.gz CYCAIPGPPIMNFG-KGLIPLIRSA-N 1 0 336.440 -0.015 20 70 EBIDRO CC1CC[NH+](C[C@H](O)CNC(=O)N[C@@H]2CCc3ncnn3C2)CC1 ZINC000161147806 379221867 /nfs/dbraw/zinc/22/18/67/379221867.db2.gz CYCAIPGPPIMNFG-ZIAGYGMSSA-N 1 0 336.440 -0.015 20 70 EBIDRO C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)NCC1([NH3+])CCCCC1 ZINC000159728828 420523743 /nfs/dbraw/zinc/52/37/43/420523743.db2.gz RLUPSQMFZKANCV-LLVKDONJSA-N 1 0 343.453 -0.135 20 70 EBIDRO C[NH2+]C[C@@H]1CCCN1C(=O)CNC1=NS(=O)(=O)c2ccccc21 ZINC000161213964 277276804 /nfs/dbraw/zinc/27/68/04/277276804.db2.gz YOFIGXXNPSKJPA-NSHDSACASA-N 1 0 336.417 -0.065 20 70 EBIDRO C[NH2+]C[C@H]1CCCN1C(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000161179863 277284852 /nfs/dbraw/zinc/28/48/52/277284852.db2.gz ZUPTUWCWHCIMNV-LLVKDONJSA-N 1 0 345.403 -0.235 20 70 EBIDRO O=C(Cn1nc2ccccn2c1=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000159972433 377315829 /nfs/dbraw/zinc/31/58/29/377315829.db2.gz QQVOSOYDMRKBCO-ZDUSSCGKSA-N 1 0 333.392 -0.541 20 70 EBIDRO Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N1CC[C@@H]([NH3+])C1 ZINC000160236762 377324085 /nfs/dbraw/zinc/32/40/85/377324085.db2.gz JZVLPKPVOGIEGA-GXSJLCMTSA-N 1 0 329.426 -0.737 20 70 EBIDRO C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1C[C@H]2CCC[C@@H](C1)[NH2+]2 ZINC000160435011 377980783 /nfs/dbraw/zinc/98/07/83/377980783.db2.gz DCWGMSWWVGOSIW-SDDRHHMPSA-N 1 0 341.437 -0.560 20 70 EBIDRO CCC[C@@H](C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)[NH+](C)C ZINC000161364859 380896524 /nfs/dbraw/zinc/89/65/24/380896524.db2.gz RZPGYMMZWQAIKD-HNNXBMFYSA-N 1 0 340.468 -0.280 20 70 EBIDRO CNC(=O)[C@H]1CN(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)CCO1 ZINC000160756359 419111701 /nfs/dbraw/zinc/11/17/01/419111701.db2.gz XYDFJJAVUPEGLA-JKSUJKDBSA-N 1 0 348.447 -0.148 20 70 EBIDRO O=C(CNC(=O)c1cccnc1)N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000160958060 378324001 /nfs/dbraw/zinc/32/40/01/378324001.db2.gz UMQFMUUAAZFHKQ-AWEZNQCLSA-N 1 0 332.404 -0.008 20 70 EBIDRO CCN(CC(=O)c1c(N)n(CC)c(=O)[nH]c1=O)Cc1cnn(C)c1 ZINC000161093742 378326251 /nfs/dbraw/zinc/32/62/51/378326251.db2.gz XJDIMKKIANMJMQ-UHFFFAOYSA-N 1 0 334.380 -0.423 20 70 EBIDRO C[NH2+][C@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2c(C)noc2C)C1 ZINC000160565707 420523648 /nfs/dbraw/zinc/52/36/48/420523648.db2.gz KLIXLDOCWVQEKC-KOLCDFICSA-N 1 0 330.410 -0.221 20 70 EBIDRO CC1CC[NH+](C[C@@H](O)CNC(=O)Cn2nc3ccccn3c2=O)CC1 ZINC000159588344 521015719 /nfs/dbraw/zinc/01/57/19/521015719.db2.gz NVOXFFUNFIZMFC-AWEZNQCLSA-N 1 0 347.419 -0.295 20 70 EBIDRO CN(C)C(=O)CN1CCN(C(=O)C[N@H+](C)C[C@H]2CCC[C@@H]2O)CC1 ZINC000159839851 377210115 /nfs/dbraw/zinc/21/01/15/377210115.db2.gz OHSNTNJDINSJQP-CABCVRRESA-N 1 0 340.468 -0.688 20 70 EBIDRO Cn1cnc2c1c(=O)n(CC(=O)NCC1([NH3+])CCCCC1)c(=O)n2C ZINC000159462042 377308548 /nfs/dbraw/zinc/30/85/48/377308548.db2.gz DLIRXDQALDYGIK-UHFFFAOYSA-N 1 0 348.407 -0.789 20 70 EBIDRO CN(C)S(=O)(=O)c1cc(C(=O)NCCN2CC[NH+](C)CC2)co1 ZINC000161145213 380892187 /nfs/dbraw/zinc/89/21/87/380892187.db2.gz MJBMXXAPKGZRGR-UHFFFAOYSA-N 1 0 344.437 -0.493 20 70 EBIDRO CCC(=O)N1CC[C@H](C(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)C1 ZINC000161424673 419087805 /nfs/dbraw/zinc/08/78/05/419087805.db2.gz WHUWIIMGPRQCQZ-KBPBESRZSA-N 1 0 338.452 -0.052 20 70 EBIDRO CCc1c(C(=O)N2CCN(C(=O)C[NH+](C)C)CC2)[nH]c(C)c1C(N)=O ZINC000161328735 419088928 /nfs/dbraw/zinc/08/89/28/419088928.db2.gz JLLJJTMRTIWDQJ-UHFFFAOYSA-N 1 0 349.435 -0.170 20 70 EBIDRO CCC(=O)N1CC[C@@H](C(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)C1 ZINC000161424781 419089453 /nfs/dbraw/zinc/08/94/53/419089453.db2.gz WHUWIIMGPRQCQZ-UONOGXRCSA-N 1 0 338.452 -0.052 20 70 EBIDRO C[NH2+][C@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)C1 ZINC000160565570 420523974 /nfs/dbraw/zinc/52/39/74/420523974.db2.gz KLIXLDOCWVQEKC-ONGXEEELSA-N 1 0 330.410 -0.221 20 70 EBIDRO CC(C)CC(=O)NCCC(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000160266407 377063617 /nfs/dbraw/zinc/06/36/17/377063617.db2.gz FSQWZQRRKIPIDX-UHFFFAOYSA-N 1 0 326.441 -0.229 20 70 EBIDRO CCOCC[NH+]1CCN(CCc2cn(CC(=O)OC)nn2)CC1 ZINC000159917852 377223379 /nfs/dbraw/zinc/22/33/79/377223379.db2.gz RLSCCZLBVYBPGL-UHFFFAOYSA-N 1 0 325.413 -0.352 20 70 EBIDRO CC[N@H+](C)CCNC(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000160150292 377320604 /nfs/dbraw/zinc/32/06/04/377320604.db2.gz ZXDMHSRESPUMLG-UHFFFAOYSA-N 1 0 333.392 -0.378 20 70 EBIDRO [NH3+][C@H]1CCC[C@H](NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)C1 ZINC000160897814 545965677 /nfs/dbraw/zinc/96/56/77/545965677.db2.gz MXYNSKSGWDVZHB-YUMQZZPRSA-N 1 0 345.197 -0.315 20 70 EBIDRO CN(C)S(=O)(=O)CCCN1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000159371564 546006254 /nfs/dbraw/zinc/00/62/54/546006254.db2.gz BMRNMZBXSDNDIA-AWEZNQCLSA-N 1 0 346.497 -0.318 20 70 EBIDRO CC1CC[NH+](C[C@@H](O)CNC(=O)N[C@H]2CCc3ncnn3C2)CC1 ZINC000161148082 379221100 /nfs/dbraw/zinc/22/11/00/379221100.db2.gz CYCAIPGPPIMNFG-KBPBESRZSA-N 1 0 336.440 -0.015 20 70 EBIDRO CCC([NH3+])(CC)CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000160413778 380886751 /nfs/dbraw/zinc/88/67/51/380886751.db2.gz PAAQYFOGUQZIMZ-UHFFFAOYSA-N 1 0 336.396 -0.933 20 70 EBIDRO CCC([NH3+])(CC)CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000160504965 380887068 /nfs/dbraw/zinc/88/70/68/380887068.db2.gz MYOJGHVLQNLWTF-UHFFFAOYSA-N 1 0 336.396 -0.933 20 70 EBIDRO C[NH2+]C[C@@H]1CCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000161186921 277028438 /nfs/dbraw/zinc/02/84/38/277028438.db2.gz XSZDISBCARPRIQ-NSHDSACASA-N 1 0 331.376 -0.544 20 70 EBIDRO Cn1c2nc(C(=O)N[C@@H]3CCC[C@@H]([NH3+])C3)ccc2c(=O)n(C)c1=O ZINC000161421035 545966280 /nfs/dbraw/zinc/96/62/80/545966280.db2.gz IVGGEVWAMOUQGW-NXEZZACHSA-N 1 0 331.376 -0.368 20 70 EBIDRO [NH3+][C@H]1CCC[C@@H](NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)C1 ZINC000160897666 545965944 /nfs/dbraw/zinc/96/59/44/545965944.db2.gz MXYNSKSGWDVZHB-JGVFFNPUSA-N 1 0 345.197 -0.315 20 70 EBIDRO CC(=O)N1CCN(C(=O)CN2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000161309033 546173124 /nfs/dbraw/zinc/17/31/24/546173124.db2.gz XNLZMQBSKASYOP-UHFFFAOYSA-N 1 0 331.420 -0.106 20 70 EBIDRO CNS(=O)(=O)c1cc(C(=O)NCCCN2CC[NH+](C)CC2)co1 ZINC000160193608 377320741 /nfs/dbraw/zinc/32/07/41/377320741.db2.gz VCDLLKKHLLEENM-UHFFFAOYSA-N 1 0 344.437 -0.445 20 70 EBIDRO COC(=O)Cn1cc(CCN2CCC([N@H+](C)CCCO)CC2)nn1 ZINC000161030172 419062105 /nfs/dbraw/zinc/06/21/05/419062105.db2.gz KRCMQOLBWPRGSI-UHFFFAOYSA-N 1 0 339.440 -0.228 20 70 EBIDRO Cn1c2nc(C(=O)N[C@@H]3CCC[C@H]([NH3+])C3)ccc2c(=O)n(C)c1=O ZINC000161420783 545966458 /nfs/dbraw/zinc/96/64/58/545966458.db2.gz IVGGEVWAMOUQGW-VHSXEESVSA-N 1 0 331.376 -0.368 20 70 EBIDRO C[NH2+][C@@H]1CCN(C(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)C1 ZINC000160602918 377328734 /nfs/dbraw/zinc/32/87/34/377328734.db2.gz KJYJOCUJQQEHTK-WDEREUQCSA-N 1 0 336.417 -0.066 20 70 EBIDRO O=C(NCCN1C(=O)c2ccccc2C1=O)NCCN1CC[NH2+]CC1 ZINC000217282174 381107353 /nfs/dbraw/zinc/10/73/53/381107353.db2.gz XEQGXOKBBYJLGN-UHFFFAOYSA-N 1 0 345.403 -0.513 20 70 EBIDRO Cc1nc(S(=O)(=O)NCCC(=O)N[C@@H]2CCC[C@@H]([NH3+])C2)cn1C ZINC000161491160 545966778 /nfs/dbraw/zinc/96/67/78/545966778.db2.gz GPFXRUCRRPYUCT-VXGBXAGGSA-N 1 0 343.453 -0.217 20 70 EBIDRO Cc1nc(S(=O)(=O)NCCC(=O)N[C@H]2CCC[C@H]([NH3+])C2)cn1C ZINC000161491041 545966823 /nfs/dbraw/zinc/96/68/23/545966823.db2.gz GPFXRUCRRPYUCT-RYUDHWBXSA-N 1 0 343.453 -0.217 20 70 EBIDRO Cn1c2[nH]c(CN(C[C@H]3CCOC3)C3CC3)nc2c(=O)n(C)c1=O ZINC000161410272 377344501 /nfs/dbraw/zinc/34/45/01/377344501.db2.gz UVXKGWVFFRYOAB-SNVBAGLBSA-N 1 0 333.392 -0.039 20 70 EBIDRO C[NH2+][C@@H]1CCN(C(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)C1 ZINC000160603058 154092723 /nfs/dbraw/zinc/09/27/23/154092723.db2.gz KJYJOCUJQQEHTK-GHMZBOCLSA-N 1 0 336.417 -0.066 20 70 EBIDRO CN(C)S(=O)(=O)CCCN1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000159371428 545763640 /nfs/dbraw/zinc/76/36/40/545763640.db2.gz BMRNMZBXSDNDIA-CQSZACIVSA-N 1 0 346.497 -0.318 20 70 EBIDRO C[NH2+][C@H]1CCN(C(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)C1 ZINC000160602791 377328540 /nfs/dbraw/zinc/32/85/40/377328540.db2.gz KJYJOCUJQQEHTK-MNOVXSKESA-N 1 0 336.417 -0.066 20 70 EBIDRO C[NH+](C)C[C@@](C)(O)CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000161477493 377342888 /nfs/dbraw/zinc/34/28/88/377342888.db2.gz CVBVZFIYMCAFMH-ZDUSSCGKSA-N 1 0 328.394 -0.553 20 70 EBIDRO C[NH2+]C[C@H]1CCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000161187043 277285187 /nfs/dbraw/zinc/28/51/87/277285187.db2.gz XSZDISBCARPRIQ-LLVKDONJSA-N 1 0 331.376 -0.544 20 70 EBIDRO CN(CC(=O)NC[C@H](O)C[NH+]1CCCCC1)c1ncnc2nc[nH]c21 ZINC000160667994 377330635 /nfs/dbraw/zinc/33/06/35/377330635.db2.gz UMQIXPWPIIQRCC-LBPRGKRZSA-N 1 0 347.423 -0.248 20 70 EBIDRO CCC[C@H](C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)[NH+](C)C ZINC000161364976 380895773 /nfs/dbraw/zinc/89/57/73/380895773.db2.gz RZPGYMMZWQAIKD-OAHLLOKOSA-N 1 0 340.468 -0.280 20 70 EBIDRO C[NH+](C)CCn1cc(NC(=O)NCCNC(=O)c2ccn[nH]2)cn1 ZINC000161495350 546183774 /nfs/dbraw/zinc/18/37/74/546183774.db2.gz MQWSFOAKMGDWOV-UHFFFAOYSA-N 1 0 334.384 -0.281 20 70 EBIDRO C[NH2+]C[C@H]1CCCN1C(=O)CNC1=NS(=O)(=O)c2ccccc21 ZINC000161214087 290724831 /nfs/dbraw/zinc/72/48/31/290724831.db2.gz YOFIGXXNPSKJPA-LLVKDONJSA-N 1 0 336.417 -0.065 20 70 EBIDRO O=C(Cn1nc2ccccn2c1=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000159972575 377315627 /nfs/dbraw/zinc/31/56/27/377315627.db2.gz QQVOSOYDMRKBCO-CYBMUJFWSA-N 1 0 333.392 -0.541 20 70 EBIDRO O=C(Cn1nnc2ccccc2c1=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000160309842 420524034 /nfs/dbraw/zinc/52/40/34/420524034.db2.gz RFHMDNFFDWNMFD-CYBMUJFWSA-N 1 0 345.403 -0.246 20 70 EBIDRO Cc1nc(S(=O)(=O)NCCC(=O)N[C@H]2CCC[C@@H]([NH3+])C2)cn1C ZINC000161491291 545966852 /nfs/dbraw/zinc/96/68/52/545966852.db2.gz GPFXRUCRRPYUCT-NEPJUHHUSA-N 1 0 343.453 -0.217 20 70 EBIDRO C[NH2+][C@H]1CCN(C(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)C1 ZINC000160602656 154092460 /nfs/dbraw/zinc/09/24/60/154092460.db2.gz KJYJOCUJQQEHTK-QWRGUYRKSA-N 1 0 336.417 -0.066 20 70 EBIDRO O=C(CCn1nc2ccccn2c1=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000160540298 420524126 /nfs/dbraw/zinc/52/41/26/420524126.db2.gz KSHMXLHIVKAODD-CQSZACIVSA-N 1 0 347.419 -0.151 20 70 EBIDRO COCCCNC(=O)[C@@H](C)N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000159407129 523346214 /nfs/dbraw/zinc/34/62/14/523346214.db2.gz ZYQFNUBWEZJESZ-UKRRQHHQSA-N 1 0 340.468 -0.058 20 70 EBIDRO COCCCN(C(=O)[C@@H]1CC(=O)NC(=O)N1)C1CC[NH+](C)CC1 ZINC000216869391 584650868 /nfs/dbraw/zinc/65/08/68/584650868.db2.gz HQBUSNVDNTUZPX-LBPRGKRZSA-N 1 0 326.397 -0.456 20 70 EBIDRO Cn1c2[nH]c(CN(C[C@@H]3CCOC3)C3CC3)nc2c(=O)n(C)c1=O ZINC000161410149 377343811 /nfs/dbraw/zinc/34/38/11/377343811.db2.gz UVXKGWVFFRYOAB-JTQLQIEISA-N 1 0 333.392 -0.039 20 70 EBIDRO C[NH2+]C[C@@H]1CCCN1C(=O)CCNS(=O)(=O)c1cccnc1 ZINC000161310647 379208240 /nfs/dbraw/zinc/20/82/40/379208240.db2.gz BACTXLIZRYXUNT-LBPRGKRZSA-N 1 0 326.422 -0.040 20 70 EBIDRO C[NH2+][C@@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2c(C)noc2C)C1 ZINC000160565962 420524233 /nfs/dbraw/zinc/52/42/33/420524233.db2.gz KLIXLDOCWVQEKC-MWLCHTKSSA-N 1 0 330.410 -0.221 20 70 EBIDRO C[NH2+][C@@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)C1 ZINC000160565849 264587159 /nfs/dbraw/zinc/58/71/59/264587159.db2.gz KLIXLDOCWVQEKC-GXSJLCMTSA-N 1 0 330.410 -0.221 20 70 EBIDRO CC[NH+]1CCC(N(C)Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000161351784 521564724 /nfs/dbraw/zinc/56/47/24/521564724.db2.gz ZWYHQEUKWUTVJM-UHFFFAOYSA-N 1 0 334.424 -0.124 20 70 EBIDRO C[NH+](C)CCn1ccc(NC(=O)NCCNC(=O)c2ccn[nH]2)n1 ZINC000161096334 378326433 /nfs/dbraw/zinc/32/64/33/378326433.db2.gz MJQJPKOUBNLHBL-UHFFFAOYSA-N 1 0 334.384 -0.281 20 70 EBIDRO CN([C@H](C[NH3+])C1CC1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000159938796 382184705 /nfs/dbraw/zinc/18/47/05/382184705.db2.gz WUEAFFHTHJGMSE-GFCCVEGCSA-N 1 0 333.435 -0.308 20 70 EBIDRO C[NH2+]C[C@@H]1CCCN1C(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000161180003 277028125 /nfs/dbraw/zinc/02/81/25/277028125.db2.gz ZUPTUWCWHCIMNV-NSHDSACASA-N 1 0 345.403 -0.235 20 70 EBIDRO O=C(CCn1nc2ccccn2c1=O)NCC1CC[NH+](CCO)CC1 ZINC000160568013 378259927 /nfs/dbraw/zinc/25/99/27/378259927.db2.gz VATYABKRIYJOBU-UHFFFAOYSA-N 1 0 347.419 -0.293 20 70 EBIDRO O=C(Cn1nnc2ccccc2c1=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000160309707 264586379 /nfs/dbraw/zinc/58/63/79/264586379.db2.gz RFHMDNFFDWNMFD-ZDUSSCGKSA-N 1 0 345.403 -0.246 20 70 EBIDRO Cn1c2nc(C(=O)N[C@H]3CCC[C@@H]([NH3+])C3)ccc2c(=O)n(C)c1=O ZINC000161421159 545966466 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