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](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)N1CCCC1 ZINC000005603717 204217669 /nfs/dbraw/zinc/21/76/69/204217669.db2.gz NQILPIQPLYPTRC-DYVFJYSZSA-N 0 3 374.466 4.003 50 5 FIBAHN Cc1c(NC(=O)CCN2CCC[C@H]2c2cccs2)cccc1[N+](=O)[O-] ZINC000026231546 571160212 /nfs/dbraw/zinc/16/02/12/571160212.db2.gz VOYKQRSFHICTSU-INIZCTEOSA-N 0 3 359.451 4.130 50 5 FIBAHN O=[N+]([O-])c1ccc(NC[C@@H](c2ccco2)N2CCCCC2)c2ncccc12 ZINC000029873808 571343661 /nfs/dbraw/zinc/34/36/61/571343661.db2.gz REOXSPKDDZPZOR-SFHVURJKSA-N 0 3 366.421 4.375 50 5 FIBAHN C[C@@H](N[C@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673287 571043362 /nfs/dbraw/zinc/04/33/62/571043362.db2.gz JWTIOSNMPJDLQD-KZULUSFZSA-N 0 3 373.840 4.316 50 5 FIBAHN Cc1c(CN2CCC[C@@H](c3nc4ccccc4o3)C2)cccc1[N+](=O)[O-] ZINC000048374895 205162513 /nfs/dbraw/zinc/16/25/13/205162513.db2.gz HDFFOWLVDBVSTC-MRXNPFEDSA-N 0 3 351.406 4.424 50 5 FIBAHN C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)N1CCCC1 ZINC000005603716 204216866 /nfs/dbraw/zinc/21/68/66/204216866.db2.gz NQILPIQPLYPTRC-GUYCJALGSA-N 0 3 374.466 4.003 50 5 FIBAHN Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000001111484 219371293 /nfs/dbraw/zinc/37/12/93/219371293.db2.gz BNYKBELGYWXMSJ-UHFFFAOYSA-N 0 3 353.422 4.141 50 5 FIBAHN Cc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000004832860 204167490 /nfs/dbraw/zinc/16/74/90/204167490.db2.gz FMBVMBZAESFWFX-UHFFFAOYSA-N 0 3 354.450 4.237 50 5 FIBAHN C[C@@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCCC1 ZINC000005603720 204217325 /nfs/dbraw/zinc/21/73/25/204217325.db2.gz NQILPIQPLYPTRC-CXAGYDPISA-N 0 3 374.466 4.003 50 5 FIBAHN CCC[C@H](C)N[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780408 204306642 /nfs/dbraw/zinc/30/66/42/204306642.db2.gz LFPFIMWZTKGTKF-HNAYVOBHSA-N 0 3 355.438 4.361 50 5 FIBAHN C[C@H](N[C@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673279 571043193 /nfs/dbraw/zinc/04/31/93/571043193.db2.gz JWTIOSNMPJDLQD-KPZWWZAWSA-N 0 3 373.840 4.316 50 5 FIBAHN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(CN2CCCCC2)cc1 ZINC000004815469 204165135 /nfs/dbraw/zinc/16/51/35/204165135.db2.gz IVVWQRWRPRYYEM-FMIVXFBMSA-N 0 3 365.433 4.233 50 5 FIBAHN Cc1c(NC(=O)CCN2CCC[C@@H]2c2cccs2)cccc1[N+](=O)[O-] ZINC000026231541 204848261 /nfs/dbraw/zinc/84/82/61/204848261.db2.gz VOYKQRSFHICTSU-MRXNPFEDSA-N 0 3 359.451 4.130 50 5 FIBAHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccccc3F)o2)cc1 ZINC000007365262 204295937 /nfs/dbraw/zinc/29/59/37/204295937.db2.gz PZVVVWYXCMSZPM-UHFFFAOYSA-N 0 3 355.369 4.196 50 5 FIBAHN CCN(CC)Cc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000036748403 208172432 /nfs/dbraw/zinc/17/24/32/208172432.db2.gz OSRDQXOUOCXOHS-UHFFFAOYSA-N 0 3 361.829 4.342 50 5 FIBAHN CC[C@H](C)N[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280667 571178692 /nfs/dbraw/zinc/17/86/92/571178692.db2.gz BPZGPBZJIOIAGD-YVEFUNNKSA-N 0 3 361.829 4.316 50 5 FIBAHN C[C@@H](NCc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000057347281 571342542 /nfs/dbraw/zinc/34/25/42/571342542.db2.gz IDIRTSFNUQERHA-CYBMUJFWSA-N 0 3 356.813 4.285 50 5 FIBAHN CN(CCOc1cccc([N+](=O)[O-])c1)Cc1ccccc1C(F)(F)F ZINC000058933135 571204321 /nfs/dbraw/zinc/20/43/21/571204321.db2.gz MBIQCGRFKJROAS-UHFFFAOYSA-N 0 3 354.328 4.124 50 5 FIBAHN CCCCN[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003281930 571346638 /nfs/dbraw/zinc/34/66/38/571346638.db2.gz RFDWYAKVNUVIPZ-QGZVFWFLSA-N 0 3 361.829 4.318 50 5 FIBAHN CC[C@H](C)N[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280664 206965171 /nfs/dbraw/zinc/96/51/71/206965171.db2.gz BPZGPBZJIOIAGD-SJCJKPOMSA-N 0 3 361.829 4.316 50 5 FIBAHN CN(C)[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000006247447 207134120 /nfs/dbraw/zinc/13/41/20/207134120.db2.gz UFLFXZFPLGJCGH-MRXNPFEDSA-N 0 3 353.344 4.328 50 5 FIBAHN O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]3C3CCCCC3)n2)c1 ZINC000040153655 208238463 /nfs/dbraw/zinc/23/84/63/208238463.db2.gz QUDCHYULYUIWEH-QGZVFWFLSA-N 0 3 356.426 4.190 50 5 FIBAHN O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]3C3CCCCC3)n2)c1 ZINC000040153656 208238669 /nfs/dbraw/zinc/23/86/69/208238669.db2.gz QUDCHYULYUIWEH-KRWDZBQOSA-N 0 3 356.426 4.190 50 5 FIBAHN O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CN3CCCCC3)cc2)c1 ZINC000001118489 219373403 /nfs/dbraw/zinc/37/34/03/219373403.db2.gz DVVMKTFVPCZPAQ-UHFFFAOYSA-N 0 3 370.478 4.390 50 5 FIBAHN C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CCCC1 ZINC000005603719 207108113 /nfs/dbraw/zinc/10/81/13/207108113.db2.gz NQILPIQPLYPTRC-SUMWQHHRSA-N 0 3 374.466 4.003 50 5 FIBAHN CN(C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000006247446 207134274 /nfs/dbraw/zinc/13/42/74/207134274.db2.gz UFLFXZFPLGJCGH-INIZCTEOSA-N 0 3 353.344 4.328 50 5 FIBAHN CCCCN[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003281929 571346625 /nfs/dbraw/zinc/34/66/25/571346625.db2.gz RFDWYAKVNUVIPZ-KRWDZBQOSA-N 0 3 361.829 4.318 50 5 FIBAHN O=C(CNCc1cccc2ccccc21)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000052537464 571146213 /nfs/dbraw/zinc/14/62/13/571146213.db2.gz HYDVYFQKWXUCGJ-UHFFFAOYSA-N 0 3 369.808 4.130 50 5 FIBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC[C@H]1c1cccs1 ZINC000026231501 571160363 /nfs/dbraw/zinc/16/03/63/571160363.db2.gz KUCHGTSJBKKLCJ-INIZCTEOSA-N 0 3 359.451 4.130 50 5 FIBAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000003178625 571345247 /nfs/dbraw/zinc/34/52/47/571345247.db2.gz PWZDIKWSVYKPKO-RDJZCZTQSA-N 0 3 355.463 4.218 50 5 FIBAHN O=[N+]([O-])c1ccc(N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1 ZINC000004007874 132386192 /nfs/dbraw/zinc/38/61/92/132386192.db2.gz HGHZOEBXPAATOC-UHFFFAOYSA-N 0 3 365.477 4.443 50 5 FIBAHN N=C1Nc2nc3ccccc3n2[C@H](c2c3ccccc3cc3ccccc32)N1 ZINC000013282082 570775915 /nfs/dbraw/zinc/77/59/15/570775915.db2.gz PGTUCPMBTWOZGA-OAQYLSRUSA-N 0 3 363.424 4.439 50 5 FIBAHN C[C@H](N[C@@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673263 571043172 /nfs/dbraw/zinc/04/31/72/571043172.db2.gz JWTIOSNMPJDLQD-SGTLLEGYSA-N 0 3 373.840 4.316 50 5 FIBAHN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000012773616 220028016 /nfs/dbraw/zinc/02/80/16/220028016.db2.gz LIWGNHCKFQIHGI-OAHLLOKOSA-N 0 3 365.355 4.300 50 5 FIBAHN O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000005041891 570578681 /nfs/dbraw/zinc/57/86/81/570578681.db2.gz YGHMEYVRNVUWHM-UHFFFAOYSA-N 0 3 354.410 4.225 50 5 FIBAHN CCC[C@@H](C)N[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780407 571288722 /nfs/dbraw/zinc/28/87/22/571288722.db2.gz LFPFIMWZTKGTKF-DNVCBOLYSA-N 0 3 355.438 4.361 50 5 FIBAHN O=[N+]([O-])c1ccc(NC[C@H](c2ccco2)N2CCCCC2)c2ncccc12 ZINC000029873806 571343699 /nfs/dbraw/zinc/34/36/99/571343699.db2.gz REOXSPKDDZPZOR-GOSISDBHSA-N 0 3 366.421 4.375 50 5 FIBAHN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[C@H]1CCN(Cc2ccccc2)C1 ZINC000012773621 220028326 /nfs/dbraw/zinc/02/83/26/220028326.db2.gz LIWGNHCKFQIHGI-HNNXBMFYSA-N 0 3 365.355 4.300 50 5 FIBAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000013136375 211026694 /nfs/dbraw/zinc/02/66/94/211026694.db2.gz PWZDIKWSVYKPKO-DOTOQJQBSA-N 0 3 355.463 4.218 50 5 FIBAHN O=[N+]([O-])c1ccc(NC[C@@H](c2ccco2)N2CCCCC2)c2ccncc21 ZINC000005688657 570815119 /nfs/dbraw/zinc/81/51/19/570815119.db2.gz WLYOAEVPGHSDDB-IBGZPJMESA-N 0 3 366.421 4.375 50 5 FIBAHN CCC[C@H](C)N[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780406 571288671 /nfs/dbraw/zinc/28/86/71/571288671.db2.gz LFPFIMWZTKGTKF-KXBFYZLASA-N 0 3 355.438 4.361 50 5 FIBAHN CCC[C@@H](C)N[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 ZINC000007780405 571288689 /nfs/dbraw/zinc/28/86/89/571288689.db2.gz LFPFIMWZTKGTKF-BEFAXECRSA-N 0 3 355.438 4.361 50 5 FIBAHN C[C@@H](N[C@@H](c1ccccc1)C1CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000012673272 571043160 /nfs/dbraw/zinc/04/31/60/571043160.db2.gz JWTIOSNMPJDLQD-XIKOKIGWSA-N 0 3 373.840 4.316 50 5 FIBAHN NC(=O)c1ccc(CN(Cc2ccccc2)C2CCCCC2)c([N+](=O)[O-])c1 ZINC000040151477 571086392 /nfs/dbraw/zinc/08/63/92/571086392.db2.gz HDAAXBYHYICQPK-UHFFFAOYSA-N 0 3 367.449 4.029 50 5 FIBAHN O=[N+]([O-])c1ccc(NC2CCN(Cc3ccccc3)CC2)c2ccncc21 ZINC000006510819 571206425 /nfs/dbraw/zinc/20/64/25/571206425.db2.gz QEQCUOVYKQPRRZ-UHFFFAOYSA-N 0 3 362.433 4.220 50 5 FIBAHN O=[N+]([O-])c1cccc(OCCCCN2CCCC[C@@H]2c2cccnc2)c1 ZINC000006719192 571243465 /nfs/dbraw/zinc/24/34/65/571243465.db2.gz XAGQTFBAYYCYRO-HXUWFJFHSA-N 0 3 355.438 4.376 50 5 FIBAHN C[C@H](NCc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000057347275 571342535 /nfs/dbraw/zinc/34/25/35/571342535.db2.gz IDIRTSFNUQERHA-ZDUSSCGKSA-N 0 3 356.813 4.285 50 5 FIBAHN Cc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)ccc1[N+](=O)[O-] ZINC000002841572 571341310 /nfs/dbraw/zinc/34/13/10/571341310.db2.gz DLMDDUYANFTUIJ-UHFFFAOYSA-N 0 3 353.422 4.141 50 5 FIBAHN N=C1Nc2nc3ccccc3n2[C@@H](c2c3ccccc3cc3ccccc32)N1 ZINC000013282083 211029222 /nfs/dbraw/zinc/02/92/22/211029222.db2.gz PGTUCPMBTWOZGA-NRFANRHFSA-N 0 3 363.424 4.439 50 5 FIBAHN CCOc1cc(NC2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000072270470 571012979 /nfs/dbraw/zinc/01/29/79/571012979.db2.gz TYGDRGOHSLGZQU-UHFFFAOYSA-N 0 3 355.438 4.070 50 5 FIBAHN O=[N+]([O-])c1cccc(OCCCCN2CCCC[C@H]2c2cccnc2)c1 ZINC000006719193 571243468 /nfs/dbraw/zinc/24/34/68/571243468.db2.gz XAGQTFBAYYCYRO-FQEVSTJZSA-N 0 3 355.438 4.376 50 5 biogenic FIBAHN CC[C@@H](C)N[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280662 571346535 /nfs/dbraw/zinc/34/65/35/571346535.db2.gz BPZGPBZJIOIAGD-PXAZEXFGSA-N 0 3 361.829 4.316 50 5 FIBAHN O=[N+]([O-])c1ccc(CN2CCN(Cc3cccc4ccccc43)CC2)cc1 ZINC000001189281 219387162 /nfs/dbraw/zinc/38/71/62/219387162.db2.gz QXCXMTLODQAZPC-UHFFFAOYSA-N 0 3 361.445 4.066 50 5 FIBAHN Cc1c(C(=O)Nc2ccc(CN3CCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000016250158 220180939 /nfs/dbraw/zinc/18/09/39/220180939.db2.gz WBHXVFCVVDJWIU-UHFFFAOYSA-N 0 3 353.422 4.141 50 5 FIBAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000104087492 222349698 /nfs/dbraw/zinc/34/96/98/222349698.db2.gz PWZDIKWSVYKPKO-NVXWUHKLSA-N 0 3 355.463 4.218 50 5 FIBAHN CN(C)[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1 ZINC000036226941 571245363 /nfs/dbraw/zinc/24/53/63/571245363.db2.gz GPVMVWQRLJNYOU-ZDUSSCGKSA-N 0 3 359.373 4.390 50 5 FIBAHN CN(C)Cc1ccc(-c2ccccc2CNc2ncccc2[N+](=O)[O-])cc1 ZINC000024208797 570624508 /nfs/dbraw/zinc/62/45/08/570624508.db2.gz MCGICRLRLGJFRZ-UHFFFAOYSA-N 0 3 362.433 4.331 50 5 FIBAHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(F)cc3)o2)cc1 ZINC000007365264 571264804 /nfs/dbraw/zinc/26/48/04/571264804.db2.gz WTQRFNXQIWJMBS-UHFFFAOYSA-N 0 3 355.369 4.196 50 5 FIBAHN O=[N+]([O-])c1cc(Cl)ccc1N1CCCN(Cc2cccs2)CC1 ZINC000089800010 571273366 /nfs/dbraw/zinc/27/33/66/571273366.db2.gz WBNBKVRFBPQQSV-UHFFFAOYSA-N 0 3 351.859 4.022 50 5 FIBAHN CC[C@@H](C)N[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003280666 571346554 /nfs/dbraw/zinc/34/65/54/571346554.db2.gz BPZGPBZJIOIAGD-SJKOYZFVSA-N 0 3 361.829 4.316 50 5 FIBAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2Sc1ccccc1[N+](=O)[O-] ZINC000005524690 570666807 /nfs/dbraw/zinc/66/68/07/570666807.db2.gz PWZDIKWSVYKPKO-WBVHZDCISA-N 0 3 355.463 4.218 50 5 FIBAHN c1cnc(N2CCN(Cc3c4ccccc4cc4ccccc43)CC2)nc1 ZINC000019632697 570896187 /nfs/dbraw/zinc/89/61/87/570896187.db2.gz HZMOZANCXCVXPK-UHFFFAOYSA-N 0 3 354.457 4.105 50 5 FIBAHN CN(C)[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccs1 ZINC000036226943 571245415 /nfs/dbraw/zinc/24/54/15/571245415.db2.gz GPVMVWQRLJNYOU-CYBMUJFWSA-N 0 3 359.373 4.390 50 5 FIBAHN CN(C)CCCn1c2c(c(=S)nc1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000000957056 219348184 /nfs/dbraw/zinc/34/81/84/219348184.db2.gz NODHLPLWXXSQKX-UHFFFAOYSA-N 0 3 372.494 4.018 50 5 FIBAHN Cc1c(CN2CCC[C@H](c3nc4ccccc4o3)C2)cccc1[N+](=O)[O-] ZINC000048374894 221012431 /nfs/dbraw/zinc/01/24/31/221012431.db2.gz HDFFOWLVDBVSTC-INIZCTEOSA-N 0 3 351.406 4.424 50 5 FIBAHN Cc1ccc([N+](=O)[O-])c(OCCN2CCC(Cc3ccccc3)CC2)c1 ZINC000001064733 219362639 /nfs/dbraw/zinc/36/26/39/219362639.db2.gz FXBLCNQDCJPYSD-UHFFFAOYSA-N 0 3 354.450 4.237 50 5 FIBAHN CN(CCOc1ccccc1[N+](=O)[O-])Cc1ccccc1C(F)(F)F ZINC000059375187 221126213 /nfs/dbraw/zinc/12/62/13/221126213.db2.gz BMPVRFJRHAXIIB-UHFFFAOYSA-N 0 3 354.328 4.124 50 5 FIBAHN O=[N+]([O-])c1ccc(NC[C@H](c2ccco2)N2CCCCC2)c2ccncc21 ZINC000005688652 570815077 /nfs/dbraw/zinc/81/50/77/570815077.db2.gz WLYOAEVPGHSDDB-LJQANCHMSA-N 0 3 366.421 4.375 50 5 FIBAHN Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCC[C@@H]1c1cccs1 ZINC000026231498 571160164 /nfs/dbraw/zinc/16/01/64/571160164.db2.gz KUCHGTSJBKKLCJ-MRXNPFEDSA-N 0 3 359.451 4.130 50 5 FIBAHN