smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccco5)c43)C2)CC1 ZINC000008300409 291202614 /nfs/dbraw/zinc/20/26/14/291202614.db2.gz JCWZBLPRULQXSM-DLBZAZTESA-N 1 0 424.501 2.124 10 0 biogenic HEAERO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]CCCCCO)cc3)cc2n(C)c1=O ZINC000013727219 558584755 /nfs/dbraw/zinc/58/47/55/558584755.db2.gz ARGGMTINASMCKH-JOCHJYFZSA-N 1 0 413.518 2.242 10 0 HEAERO COc1ccccc1OC[C@H]1CN(C[C@@H](O)COCC(F)(F)C(F)F)CCO1 ZINC000169681286 560765403 /nfs/dbraw/zinc/76/54/03/560765403.db2.gz OFQKOIRVSROBTQ-ZIAGYGMSSA-N 1 0 411.392 2.053 10 0 HEAERO COCCN(C)c1cnn([C@@H]2CCC[N@H+](CCOc3cccc(OC)c3)C2)c(=O)c1 ZINC000328608101 569419298 /nfs/dbraw/zinc/41/92/98/569419298.db2.gz XYXSDOISHDSHAJ-GOSISDBHSA-N 1 0 416.522 2.050 10 0 HEAERO COC(=O)[C@@]1(O)CCN(C)C[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960716 571314167 /nfs/dbraw/zinc/31/41/67/571314167.db2.gz AKCSAKQTHHCXIW-NZQKXSOJSA-N 1 0 410.470 2.133 10 0 HEAERO Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)[nH+]1 ZINC000011027538 132347213 /nfs/dbraw/zinc/34/72/13/132347213.db2.gz PAYYDPXUDMZJOE-UHFFFAOYSA-N 1 0 403.552 2.287 10 0 HEAERO COc1ccc(C[N@H+](CCN2CCOCC2)C[C@@H](O)COc2ccccc2)cc1 ZINC000036032111 569081101 /nfs/dbraw/zinc/08/11/01/569081101.db2.gz DLKJYQDWMINWRF-OAQYLSRUSA-N 1 0 400.519 2.269 10 0 HEAERO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000015727692 571262045 /nfs/dbraw/zinc/26/20/45/571262045.db2.gz WQPLDGSNAZVPTF-IYBDPMFKSA-N 1 0 415.538 2.466 10 0 HEAERO COC(=O)[C@]1(O)CCN(C)C[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960718 571314177 /nfs/dbraw/zinc/31/41/77/571314177.db2.gz AKCSAKQTHHCXIW-REWPJTCUSA-N 1 0 410.470 2.133 10 0 HEAERO CCOc1c(C[NH2+]CCSc2nnnn2C)cc(Br)cc1OC ZINC000010475033 558258276 /nfs/dbraw/zinc/25/82/76/558258276.db2.gz SPVNIKMEGBZTDO-UHFFFAOYSA-N 1 0 402.318 2.262 10 0 HEAERO COC1(c2nc(-c3ccccn3)no2)CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000570348331 560645677 /nfs/dbraw/zinc/64/56/77/560645677.db2.gz XVPQVJBEAKHXBM-UHFFFAOYSA-N 1 0 418.457 2.277 10 0 HEAERO O=C(c1cnn2c1C[C@H](C[NH2+]Cc1cnc(C3CC3)s1)CC2)N1CCOCC1 ZINC000328603110 569416738 /nfs/dbraw/zinc/41/67/38/569416738.db2.gz DTWPSCPRIABDMN-CQSZACIVSA-N 1 0 401.536 2.042 10 0 HEAERO CC[NH+]1CCN([C@H](c2ccccc2F)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000021097827 571314883 /nfs/dbraw/zinc/31/48/83/571314883.db2.gz TXYVEKNLPDTNLT-OAQYLSRUSA-N 1 0 403.498 2.375 10 0 HEAERO CCN(CC[NH+]1CCCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000020539443 521044324 /nfs/dbraw/zinc/04/43/24/521044324.db2.gz XOHQGMLABRTBID-HXUWFJFHSA-N 1 0 424.611 2.164 10 0 HEAERO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000015727693 571262012 /nfs/dbraw/zinc/26/20/12/571262012.db2.gz WQPLDGSNAZVPTF-HOTGVXAUSA-N 1 0 415.538 2.466 10 0 HEAERO Cc1cc(C)cc(C(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)c1 ZINC000009620769 132341746 /nfs/dbraw/zinc/34/17/46/132341746.db2.gz WUKHVCPPKAKOFY-UHFFFAOYSA-N 1 0 408.550 2.116 10 0 HEAERO COc1ccccc1OC[C@H]1CN(C[C@H](O)COCC(F)(F)C(F)F)CCO1 ZINC000034686972 558782954 /nfs/dbraw/zinc/78/29/54/558782954.db2.gz OFQKOIRVSROBTQ-UONOGXRCSA-N 1 0 411.392 2.053 10 0 HEAERO CC[N@@H+]1CCC[C@H]1CNC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O ZINC000005109197 568979041 /nfs/dbraw/zinc/97/90/41/568979041.db2.gz AWKRZAGVTRCSMV-HNNXBMFYSA-N 1 0 401.536 2.400 10 0 HEAERO COc1ccc(-c2nc3cnccn3c2NCCC(=O)NC2CC[NH+](C)CC2)cc1 ZINC000064759113 569090446 /nfs/dbraw/zinc/09/04/46/569090446.db2.gz WAUPYNHQJNARIK-UHFFFAOYSA-N 1 0 408.506 2.417 10 0 HEAERO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccc(F)cc2)c(C)c1 ZINC000015864246 571277717 /nfs/dbraw/zinc/27/77/17/571277717.db2.gz OKYAJGOTGPBVGH-UHFFFAOYSA-N 1 0 419.522 2.065 10 0 HEAERO c1ccc(CCC[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccccc2)cc1 ZINC000015709226 291213931 /nfs/dbraw/zinc/21/39/31/291213931.db2.gz WUMWDFBEDPCOIA-UWHLTILDSA-N 1 0 407.474 2.395 10 0 biogenic HEAERO Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C2CCCCCC2)cc1C ZINC000045974206 525503947 /nfs/dbraw/zinc/50/39/47/525503947.db2.gz LUFVFKHTQYLABA-UHFFFAOYSA-N 1 0 407.580 2.449 10 0 HEAERO O=C(NCCC[NH+]1CCCCC1)[C@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000004129038 557517680 /nfs/dbraw/zinc/51/76/80/557517680.db2.gz RDVFSDAPXVNJDO-VQQMMKBISA-N 1 0 415.559 2.022 10 0 HEAERO CN(C(=O)c1ccc(Cn2cnnn2)cc1)[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012002710 558308736 /nfs/dbraw/zinc/30/87/36/558308736.db2.gz DHEBWMGFWLORSL-JOCHJYFZSA-N 1 0 416.529 2.425 10 0 HEAERO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3ccco3)c4=O)C2)CC1 ZINC000004260322 291202696 /nfs/dbraw/zinc/20/26/96/291202696.db2.gz FTPKWONYYPZYRT-DLBZAZTESA-N 1 0 424.501 2.124 10 0 biogenic HEAERO CC[C@H](C)[N@@H+]1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1 ZINC000014740395 560756775 /nfs/dbraw/zinc/75/67/75/560756775.db2.gz PXSBJJKEEJRTMC-SFHVURJKSA-N 1 0 423.561 2.245 10 0 HEAERO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000103581351 559156395 /nfs/dbraw/zinc/15/63/95/559156395.db2.gz SUTKUKCHSDEOJS-SBUREZEXSA-N 1 0 424.501 2.493 10 0 HEAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000103581346 559156432 /nfs/dbraw/zinc/15/64/32/559156432.db2.gz SUTKUKCHSDEOJS-HXOBKFHXSA-N 1 0 424.501 2.493 10 0 HEAERO Cc1cccc(N2CC[N@H+](CCCNC(=O)c3nc(-c4cncnc4)no3)[C@H](C)C2)c1 ZINC000029043100 568815622 /nfs/dbraw/zinc/81/56/22/568815622.db2.gz ZPDYUPGYNGOZNZ-QGZVFWFLSA-N 1 0 421.505 2.166 10 0 HEAERO COCCN(C)c1cnn([C@H]2CCC[N@H+](CCOc3cccc(OC)c3)C2)c(=O)c1 ZINC000328608102 569419302 /nfs/dbraw/zinc/41/93/02/569419302.db2.gz XYXSDOISHDSHAJ-SFHVURJKSA-N 1 0 416.522 2.050 10 0 HEAERO COC(=O)N1c2ccccc2[C@@]23[C@@H]4C[N@@H+]5CCC[C@@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53 ZINC000096023666 559089704 /nfs/dbraw/zinc/08/97/04/559089704.db2.gz WLIDZKOEMWHMRI-UYUNAAPYSA-N 1 0 410.470 2.270 10 0 biogenic HEAERO CC(C)CC(=O)Nc1ccc(N2CCN(C[C@H](O)C[NH+]3CCCCC3)CC2)nc1 ZINC000096280567 568718094 /nfs/dbraw/zinc/71/80/94/568718094.db2.gz LQSVKQMVJRUPQD-HXUWFJFHSA-N 1 0 403.571 2.035 10 0 HEAERO Cc1cccc(N2CC[N@H+](CCCNC(=O)c3nc(-c4cncnc4)no3)[C@@H](C)C2)c1 ZINC000029043102 568815700 /nfs/dbraw/zinc/81/57/00/568815700.db2.gz ZPDYUPGYNGOZNZ-KRWDZBQOSA-N 1 0 421.505 2.166 10 0 HEAERO CCOC(=O)c1c(NNC(=O)C[N+](C)(C)C)coc1Nc1cccc2ccccc21 ZINC000048552323 569358851 /nfs/dbraw/zinc/35/88/51/569358851.db2.gz HTKGNHQQUPIGRS-UHFFFAOYSA-O 1 0 411.482 2.235 10 0 HEAERO CCN(CC[NH+]1CCCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000020539440 521046012 /nfs/dbraw/zinc/04/60/12/521046012.db2.gz XOHQGMLABRTBID-FQEVSTJZSA-N 1 0 424.611 2.164 10 0 HEAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670163 535566570 /nfs/dbraw/zinc/56/65/70/535566570.db2.gz SUTKUKCHSDEOJS-UZUQRXQVSA-N 1 0 424.501 2.493 10 0 HEAERO O=C(Cc1ccncc1)N1CCC([NH+]2CCC(C(=O)NCc3cccnc3)CC2)CC1 ZINC000011668266 558270021 /nfs/dbraw/zinc/27/00/21/558270021.db2.gz QIHBQBOUVRDACQ-UHFFFAOYSA-N 1 0 421.545 2.039 10 0 HEAERO COc1ccc2nccc([C@H](OC(C)=O)[C@H]3C[C@@H]4CC[N@@H+]3C[C@]4(O)[C@H](C)O)c2c1 ZINC000077270103 559000184 /nfs/dbraw/zinc/00/01/84/559000184.db2.gz DGPBLFZAYXMSRB-CGLHLZILSA-N 1 0 400.475 2.054 10 0 in-vitro HEAERO COc1ccc(C[N@H+](CCN2CCOCC2)C[C@H](O)COc2ccccc2)cc1 ZINC000036032109 569081008 /nfs/dbraw/zinc/08/10/08/569081008.db2.gz DLKJYQDWMINWRF-NRFANRHFSA-N 1 0 400.519 2.269 10 0 HEAERO CC(C)(C)c1ncc(C[NH2+]C[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)s1 ZINC000328604718 569417686 /nfs/dbraw/zinc/41/76/86/569417686.db2.gz LACJYLKLXJLYAK-OAHLLOKOSA-N 1 0 417.579 2.462 10 0 HEAERO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](CCOc2cccc(F)c2)C1 ZINC000328608103 569419221 /nfs/dbraw/zinc/41/92/21/569419221.db2.gz XYXXYGKGRQCFTP-GOSISDBHSA-N 1 0 416.497 2.059 10 0 HEAERO COc1ccc(C[NH2+][C@@H]2CCC[C@@H](C(=O)NC3CCOCC3)CC(=O)N(C)C2)cc1 ZINC000096113497 291208473 /nfs/dbraw/zinc/20/84/73/291208473.db2.gz JKRXJRXJUHMEHP-UYAOXDASSA-N 1 0 417.550 2.097 10 0 HEAERO O=C(c1c[nH]nc1[C@@H]1CCC[N@H+](CCc2ccc3c(c2)CCO3)C1)N1CCOCC1 ZINC000328602698 569416605 /nfs/dbraw/zinc/41/66/05/569416605.db2.gz CGJIEBDBCOYJLK-LJQANCHMSA-N 1 0 410.518 2.239 10 0 HEAERO Cc1ccc2oc(=O)n(Cc3noc(C(=O)NCCC[NH+]4CCCCCC4)n3)c2c1 ZINC000065111754 558615268 /nfs/dbraw/zinc/61/52/68/558615268.db2.gz WNJINEMPCTVCHG-UHFFFAOYSA-N 1 0 413.478 2.330 10 0 HEAERO CC[C@@H](C)[N@@H+]1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1 ZINC000014740394 560756809 /nfs/dbraw/zinc/75/68/09/560756809.db2.gz PXSBJJKEEJRTMC-GOSISDBHSA-N 1 0 423.561 2.245 10 0 HEAERO COC(=O)[C@@]1(O)CCN(C)C[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960715 571314193 /nfs/dbraw/zinc/31/41/93/571314193.db2.gz AKCSAKQTHHCXIW-NFBKMPQASA-N 1 0 410.470 2.133 10 0 HEAERO CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)[N@@H+]1C ZINC000035442523 291203996 /nfs/dbraw/zinc/20/39/96/291203996.db2.gz XZILMXAXOBURBI-ZVDOUQERSA-N 1 0 420.985 2.362 10 0 biogenic HEAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1)NC1CCCCC1 ZINC000015673785 291211457 /nfs/dbraw/zinc/21/14/57/291211457.db2.gz LHCRUMPUIDCAOX-ROUUACIJSA-N 1 0 404.555 2.114 10 0 biogenic HEAERO Cn1nnnc1SCCC[NH2+]Cc1cccc(Oc2nnnn2-c2ccccc2)c1 ZINC000013729562 558585845 /nfs/dbraw/zinc/58/58/45/558585845.db2.gz NZMRCXDSORVWEN-UHFFFAOYSA-N 1 0 423.506 2.250 10 0 HEAERO C[NH+]1CCN(CCCNC(=O)[C@H]2Cc3ccccc3N2C(=O)c2ccccc2)CC1 ZINC000022937713 558725915 /nfs/dbraw/zinc/72/59/15/558725915.db2.gz ICYJWBPVXSSIQB-JOCHJYFZSA-N 1 0 406.530 2.012 10 0 HEAERO Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCC[NH+]=C2NCc1ccccc1 ZINC000065074737 569169111 /nfs/dbraw/zinc/16/91/11/569169111.db2.gz LRGULVPHCYIPMQ-UHFFFAOYSA-N 1 0 412.559 2.310 10 0 HEAERO CCCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1cccc(OC)c1OC)CC2 ZINC000072122215 558502177 /nfs/dbraw/zinc/50/21/77/558502177.db2.gz STYJQNOMCYIPDW-QGZVFWFLSA-N 1 0 420.506 2.402 10 0 HEAERO COc1ccccc1CN(CC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Cl)cc1 ZINC000033032374 558856840 /nfs/dbraw/zinc/85/68/40/558856840.db2.gz UQJBXKAXUKYTOP-UHFFFAOYSA-N 1 0 401.894 2.423 10 0 HEAERO O=C(c1c[nH]nc1[C@H]1CCC[N@H+](CCc2ccc3c(c2)CCO3)C1)N1CCOCC1 ZINC000328602697 569416554 /nfs/dbraw/zinc/41/65/54/569416554.db2.gz CGJIEBDBCOYJLK-IBGZPJMESA-N 1 0 410.518 2.239 10 0 HEAERO CCc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(CNC(=O)c4ccc(F)cc4F)C3)c12 ZINC000053298420 571314602 /nfs/dbraw/zinc/31/46/02/571314602.db2.gz MOZRQQTUYAYCQT-HXUWFJFHSA-N 1 0 400.433 2.136 10 0 HEAERO CN(C(=O)c1ccc(Cn2cnnn2)cc1)[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012002720 558308643 /nfs/dbraw/zinc/30/86/43/558308643.db2.gz DHEBWMGFWLORSL-QFIPXVFZSA-N 1 0 416.529 2.425 10 0 HEAERO CCN(CC)C(=O)[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O ZINC000003830280 568736864 /nfs/dbraw/zinc/73/68/64/568736864.db2.gz JSZILQVIPPROJI-FHWLQOOXSA-N 1 0 404.507 2.423 10 0 world HEAERO CC(=O)N(CC[NH+](C)C)Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1 ZINC000036312209 569132763 /nfs/dbraw/zinc/13/27/63/569132763.db2.gz JRUDFLHIOFEDCQ-UHFFFAOYSA-N 1 0 403.502 2.143 10 0 HEAERO O=c1cc(N2CC[C@H](O)C2)cnn1[C@H]1CCC[N@H+](Cc2cccc3cnccc32)C1 ZINC000328604220 569417362 /nfs/dbraw/zinc/41/73/62/569417362.db2.gz IZYABHHCFHMPLF-FPOVZHCZSA-N 1 0 405.502 2.200 10 0 HEAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2cn(C(C)(C)C)nn2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328606769 569418613 /nfs/dbraw/zinc/41/86/13/569418613.db2.gz SYDABSPPKNYKQQ-OXJNMPFZSA-N 1 0 417.558 2.136 10 0 HEAERO Cn1c(C[NH2+][C@@H]2[C@@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@H]2O)nc2ccccc21 ZINC000077261972 291211044 /nfs/dbraw/zinc/21/10/44/291211044.db2.gz HWWYVRSNQLTWEJ-GWMUQRIZSA-N 1 0 406.408 2.355 10 0 biogenic HEAERO CCOC[C@H](O)C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cn2)CC1 ZINC000034668021 557361345 /nfs/dbraw/zinc/36/13/45/557361345.db2.gz RAPYXRVRVBUCLL-OGECGYFKSA-N 1 0 410.518 2.253 10 0 HEAERO O=C(NCCC[NH+]1CCCCC1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000020113450 558336495 /nfs/dbraw/zinc/33/64/95/558336495.db2.gz RDVFSDAPXVNJDO-JPAWQOSXSA-N 1 0 415.559 2.022 10 0 HEAERO COc1cc(OC)cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C2CCCCC2)c1 ZINC000065314954 558970947 /nfs/dbraw/zinc/97/09/47/558970947.db2.gz DMDJNSQUOUIOJY-UHFFFAOYSA-N 1 0 403.523 2.301 10 0 HEAERO CC(C)CC(=O)Nc1ccc(N2CCN(C[C@@H](O)C[NH+]3CCCCC3)CC2)nc1 ZINC000096280568 568717966 /nfs/dbraw/zinc/71/79/66/568717966.db2.gz LQSVKQMVJRUPQD-FQEVSTJZSA-N 1 0 403.571 2.035 10 0 HEAERO Cc1cccc2ncnc(N3CCC[C@@H](n4ncc(N5CC[NH+](C)CC5)cc4=O)C3)c12 ZINC000328606449 569418409 /nfs/dbraw/zinc/41/84/09/569418409.db2.gz RPFWGLZZIGCYJD-GOSISDBHSA-N 1 0 419.533 2.088 10 0 HEAERO O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020116647 571314738 /nfs/dbraw/zinc/31/47/38/571314738.db2.gz HKHPGYGVCHLYOP-UHFFFAOYSA-N 1 0 404.536 2.008 10 0 HEAERO COCCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000072128402 558503514 /nfs/dbraw/zinc/50/35/14/558503514.db2.gz ZBZPWBXYTGAZMV-GOSISDBHSA-N 1 0 416.474 2.367 10 0 HEAERO CN(Cc1ccccc1)S(=O)(=O)NCCC1(O)CC[NH+](Cc2ccccc2)CC1 ZINC000718009753 558865479 /nfs/dbraw/zinc/86/54/79/558865479.db2.gz CRVNAWZKWWAFDV-UHFFFAOYSA-N 1 0 417.575 2.370 10 0 HEAERO COc1ccccc1OC[C@@H]1CN(C[C@@H](O)COCC(F)(F)C(F)F)CCO1 ZINC000169681285 560765412 /nfs/dbraw/zinc/76/54/12/560765412.db2.gz OFQKOIRVSROBTQ-KGLIPLIRSA-N 1 0 411.392 2.053 10 0 HEAERO COc1ccc(OC[C@@H](O)C[N@H+](CCN2CCOCC2)Cc2ccc(F)cc2)cc1 ZINC000036102460 569091933 /nfs/dbraw/zinc/09/19/33/569091933.db2.gz KEIQMPAJNALFRX-NRFANRHFSA-N 1 0 418.509 2.408 10 0 HEAERO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCN1CC[NH+](C)CC1 ZINC000064820232 569102492 /nfs/dbraw/zinc/10/24/92/569102492.db2.gz VPKUJOJMGACULX-UHFFFAOYSA-N 1 0 413.341 2.451 10 0 HEAERO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](CCOc2cccc(F)c2)C1 ZINC000328608104 569419317 /nfs/dbraw/zinc/41/93/17/569419317.db2.gz XYXXYGKGRQCFTP-SFHVURJKSA-N 1 0 416.497 2.059 10 0 HEAERO NC(=[NH2+])N1CCc2ccc(OCC3(C(=O)[O-])CCN(c4cc[nH+]cc4)CC3)cc2C1 ZINC000003981896 132269519 /nfs/dbraw/zinc/26/95/19/132269519.db2.gz MISBTXJXWSXZBF-UHFFFAOYSA-N 1 0 409.490 2.083 10 0 HEAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)ccc1OCC(=O)NC(C)(C)C ZINC000013727688 558585210 /nfs/dbraw/zinc/58/52/10/558585210.db2.gz MKKOXSNZMHRRKY-UHFFFAOYSA-N 1 0 405.539 2.481 10 0 HEAERO Cc1cc(C[N@@H+]2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F ZINC000328602759 569416666 /nfs/dbraw/zinc/41/66/66/569416666.db2.gz CVEWIFQNIOGJGN-SFHVURJKSA-N 1 0 400.498 2.489 10 0 HEAERO O=C(CCc1ccccc1)N1CCC([NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1 ZINC000034912239 557486804 /nfs/dbraw/zinc/48/68/04/557486804.db2.gz MWRZMSOQTMUVCA-UHFFFAOYSA-N 1 0 413.562 2.181 10 0 HEAERO COCCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1cc3ccccc3o1)CC2 ZINC000072128403 558503401 /nfs/dbraw/zinc/50/34/01/558503401.db2.gz ZBZPWBXYTGAZMV-SFHVURJKSA-N 1 0 416.474 2.367 10 0 HEAERO O[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1C[NH2+]C1CCOCC1 ZINC000077263010 291213919 /nfs/dbraw/zinc/21/39/19/291213919.db2.gz LQLITWLSOBIMQT-ILWGZMRPSA-N 1 0 402.491 2.473 10 0 biogenic HEAERO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000015727690 132462300 /nfs/dbraw/zinc/46/23/00/132462300.db2.gz WQPLDGSNAZVPTF-HZPDHXFCSA-N 1 0 415.538 2.466 10 0 HEAERO Cc1nc(-c2ccc(C(F)(F)F)cc2)ncc1C(=O)NCCN1CC[NH+](C)CC1 ZINC000085651539 569005776 /nfs/dbraw/zinc/00/57/76/569005776.db2.gz FPALDMUNFALIHO-UHFFFAOYSA-N 1 0 407.440 2.448 10 0 HEAERO O=C(Nc1ccccc1)[C@H]1O[C@H](CC[NH+]2CCN(c3ccccn3)CC2)CC[C@@H]1O ZINC000030879037 560090011 /nfs/dbraw/zinc/09/00/11/560090011.db2.gz RPZLOMRSLBFWGU-ONTIZHBOSA-N 1 0 410.518 2.141 10 0 biogenic HEAERO COc1ccc(OC[C@H](O)C[N@H+](CCN2CCOCC2)Cc2ccc(F)cc2)cc1 ZINC000036102458 569091989 /nfs/dbraw/zinc/09/19/89/569091989.db2.gz KEIQMPAJNALFRX-OAQYLSRUSA-N 1 0 418.509 2.408 10 0 HEAERO O=c1c2cc(Cl)c(Br)cc2ncn1C[C@]1(O)C[C@H]2[NH2+]CCC[C@H]2O1 ZINC000077293236 569391315 /nfs/dbraw/zinc/39/13/15/569391315.db2.gz BNXGPVDFDDSICC-FMKPAKJESA-N 1 0 414.687 2.042 10 0 in-vitro HEAERO COC(=O)[C@]1(O)CCN(C)C[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960717 571314185 /nfs/dbraw/zinc/31/41/85/571314185.db2.gz AKCSAKQTHHCXIW-OFNKIYASSA-N 1 0 410.470 2.133 10 0 HEAERO CC1CCN(c2nnc(C(=O)N3CCN(CC[NH+](C)C)CC3)c3ccccc32)CC1 ZINC000034838011 557468323 /nfs/dbraw/zinc/46/83/23/557468323.db2.gz VULMVWCQTAAQLN-UHFFFAOYSA-N 1 0 410.566 2.186 10 0 HEAERO COc1ccccc1OC[C@@H]1CN(C[C@H](O)COCC(F)(F)C(F)F)CCO1 ZINC000034686971 558783004 /nfs/dbraw/zinc/78/30/04/558783004.db2.gz OFQKOIRVSROBTQ-KBPBESRZSA-N 1 0 411.392 2.053 10 0 HEAERO Cc1cc(C[N@@H+]2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)ccc1F ZINC000328602758 569416578 /nfs/dbraw/zinc/41/65/78/569416578.db2.gz CVEWIFQNIOGJGN-GOSISDBHSA-N 1 0 400.498 2.489 10 0 HEAERO Cc1cc(C(=O)N2CCC[C@@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)sc1C ZINC000328603361 569416881 /nfs/dbraw/zinc/41/68/81/569416881.db2.gz FWLKJIQAQHUOAK-QGZVFWFLSA-N 1 0 415.563 2.151 10 0 HEAERO CC[NH+]1CCN([C@@H](c2ccccc2F)c2c(O)cc(C)n(CCOC)c2=O)CC1 ZINC000021097821 571314847 /nfs/dbraw/zinc/31/48/47/571314847.db2.gz TXYVEKNLPDTNLT-NRFANRHFSA-N 1 0 403.498 2.375 10 0 HEAERO CCc1nc(C)c(CN2CC[C@@H]([NH+]3CCN(c4ccccc4F)CC3)[C@H](O)C2)[nH]1 ZINC000011663253 132348725 /nfs/dbraw/zinc/34/87/25/132348725.db2.gz ONJULAIJJVILDN-NHCUHLMSSA-N 1 0 401.530 2.177 10 0 HEAERO COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1C1CC[NH+](C)CC1 ZINC000020149383 523789286 /nfs/dbraw/zinc/78/92/86/523789286.db2.gz SAFGUYARXJRRCL-RDJZCZTQSA-N 1 0 413.440 2.145 10 0 HEAERO COC(=O)CC[C@H]1C[N@H+](Cc2coc3ccccc3c2=O)CC[C@H]1N1CCOCC1 ZINC000020776535 558412190 /nfs/dbraw/zinc/41/21/90/558412190.db2.gz PGIHJEZSTBCQSF-FXAWDEMLSA-N 1 0 414.502 2.269 10 0 HEAERO COC(=O)CC[C@H](C)N1CCC([NH+]2CCC(C(=O)NCc3cccnc3)CC2)CC1 ZINC000015073569 558714533 /nfs/dbraw/zinc/71/45/33/558714533.db2.gz AMBPJIRUHGUWLA-SFHVURJKSA-N 1 0 416.566 2.216 10 0 HEAERO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O ZINC000005109192 568979425 /nfs/dbraw/zinc/97/94/25/568979425.db2.gz AWKRZAGVTRCSMV-OAHLLOKOSA-N 1 0 401.536 2.400 10 0 HEAERO CC(C)(C)c1ncc(C[NH2+]C[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)s1 ZINC000328604717 569417644 /nfs/dbraw/zinc/41/76/44/569417644.db2.gz LACJYLKLXJLYAK-HNNXBMFYSA-N 1 0 417.579 2.462 10 0 HEAERO COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1[N@H+](C3)CCc1c3cc(OC)c(OC)cc3[nH]c12 ZINC000238779888 291205857 /nfs/dbraw/zinc/20/58/57/291205857.db2.gz RCDVEJINCXVEQG-UNJQAPKOSA-N 1 0 414.502 2.243 10 0 biogenic HEAERO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1cccc(OC)c1 ZINC000004575593 132279095 /nfs/dbraw/zinc/27/90/95/132279095.db2.gz SUTKUKCHSDEOJS-GAJHUEQPSA-N 1 0 424.501 2.493 10 0 HEAERO COc1ccc2nccc([C@H](OC(C)=O)[C@H]3C[C@@H]4CC[N@@H+]3C[C@]4(O)[C@@H](C)O)c2c1 ZINC000038262132 558811273 /nfs/dbraw/zinc/81/12/73/558811273.db2.gz DGPBLFZAYXMSRB-BXVRPLBZSA-N 1 0 400.475 2.054 10 0 in-vitro HEAERO CC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1cccn1Cc1cccc(OC)c1 ZINC000022468949 568768655 /nfs/dbraw/zinc/76/86/55/568768655.db2.gz LWOUOSDEDJXHJY-JOCHJYFZSA-N 1 0 401.551 2.450 10 0 HEAERO Cc1cccc2ncnc(N3CCC[C@H](n4ncc(N5CC[NH+](C)CC5)cc4=O)C3)c12 ZINC000328606454 569418442 /nfs/dbraw/zinc/41/84/42/569418442.db2.gz RPFWGLZZIGCYJD-SFHVURJKSA-N 1 0 419.533 2.088 10 0 HEAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccc(F)cc2F)CN1Cc1ccccc1 ZINC000032537159 523912976 /nfs/dbraw/zinc/91/29/76/523912976.db2.gz ZJCORRQISSIKKT-CTNGQTDRSA-N 1 0 403.473 2.460 10 0 HEAERO Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)C2CCCCC2)cc1C ZINC000045944690 525510658 /nfs/dbraw/zinc/51/06/58/525510658.db2.gz JJKUZGNWFANGMO-UHFFFAOYSA-N 1 0 407.580 2.449 10 0 HEAERO COc1cc(C[NH2+]CCN2CCOCC2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000022937296 558527507 /nfs/dbraw/zinc/52/75/07/558527507.db2.gz NTYZSASJXDESJP-UHFFFAOYSA-N 1 0 413.518 2.443 10 0 HEAERO C[NH+]1CCN(CCCNC(=O)[C@@H]2Cc3ccccc3N2C(=O)c2ccccc2)CC1 ZINC000022937711 558725763 /nfs/dbraw/zinc/72/57/63/558725763.db2.gz ICYJWBPVXSSIQB-QFIPXVFZSA-N 1 0 406.530 2.012 10 0 HEAERO O=C(Cc1ccncc1)N1CCC([NH+]2CCC(C(=O)NCc3ccccn3)CC2)CC1 ZINC000012434928 568722399 /nfs/dbraw/zinc/72/23/99/568722399.db2.gz SEEILCBSISAKLI-UHFFFAOYSA-N 1 0 421.545 2.039 10 0 HEAERO CCOC[C@@H](O)C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cn2)CC1 ZINC000034668022 557361429 /nfs/dbraw/zinc/36/14/29/557361429.db2.gz RAPYXRVRVBUCLL-MAIVGLDJSA-N 1 0 410.518 2.253 10 0 HEAERO CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3o1)CC2 ZINC000023337341 558549736 /nfs/dbraw/zinc/54/97/36/558549736.db2.gz RAAMJKHKZPZUSO-LJQANCHMSA-N 1 0 417.535 2.329 10 0 HEAERO COC(=O)CC[C@@H](C)N1CCC([NH+]2CCC(C(=O)NCc3cccnc3)CC2)CC1 ZINC000015073568 558714113 /nfs/dbraw/zinc/71/41/13/558714113.db2.gz AMBPJIRUHGUWLA-GOSISDBHSA-N 1 0 416.566 2.216 10 0 HEAERO CNc1nn2c(nc(C)cc2NCCC[NH+](C)C)c1S(=O)(=O)c1ccccc1 ZINC000073196712 559259650 /nfs/dbraw/zinc/25/96/50/559259650.db2.gz DTCZEHDYOWMQLH-UHFFFAOYSA-N 1 0 402.524 2.276 10 0 HEAERO COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CC[N@@H+](C1CCOCC1)CC2 ZINC000014974839 568502840 /nfs/dbraw/zinc/50/28/40/568502840.db2.gz LYOVUDANHYKJCG-UHFFFAOYSA-N 1 0 412.486 2.251 10 0 HEAERO CC[C@H](O)C[N@H+](CCN1CCOCC1)Cc1cccn1Cc1cccc(OC)c1 ZINC000022468943 568768813 /nfs/dbraw/zinc/76/88/13/568768813.db2.gz LWOUOSDEDJXHJY-QFIPXVFZSA-N 1 0 401.551 2.450 10 0 HEAERO CN1CC[NH+](CC2CCN(C(=O)[C@H]3C[C@@]34CCOc3ccc(F)cc34)CC2)CC1 ZINC000328603153 569416887 /nfs/dbraw/zinc/41/68/87/569416887.db2.gz FENHTMDXVMQKBJ-NFBKMPQASA-N 1 0 401.526 2.352 10 0 HEAERO Cc1cc(C(=O)N2CCC[C@H](n3ncc(N4CC[NH+](C)CC4)cc3=O)C2)sc1C ZINC000328603360 569416896 /nfs/dbraw/zinc/41/68/96/569416896.db2.gz FWLKJIQAQHUOAK-KRWDZBQOSA-N 1 0 415.563 2.151 10 0 HEAERO O=c1cc(N2CC[C@H](O)C2)cnn1[C@@H]1CCC[N@H+](Cc2cccc3cnccc32)C1 ZINC000328604219 569417371 /nfs/dbraw/zinc/41/73/71/569417371.db2.gz IZYABHHCFHMPLF-CTNGQTDRSA-N 1 0 405.502 2.200 10 0 HEAERO CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1cc3ccccc3o1)CC2 ZINC000023337343 558549762 /nfs/dbraw/zinc/54/97/62/558549762.db2.gz RAAMJKHKZPZUSO-IBGZPJMESA-N 1 0 417.535 2.329 10 0 HEAERO CC(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000072180724 558930611 /nfs/dbraw/zinc/93/06/11/558930611.db2.gz HULCZJLVCAMAJD-QOFIPBISSA-N 1 0 411.498 2.381 10 0 in-vitro HEAERO O=C(c1cnn2c1C[C@@H](C[NH2+]Cc1cnc(C3CC3)s1)CC2)N1CCOCC1 ZINC000328603109 569416820 /nfs/dbraw/zinc/41/68/20/569416820.db2.gz DTWPSCPRIABDMN-AWEZNQCLSA-N 1 0 401.536 2.042 10 0 HEAERO CCCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1cccc(OC)c1OC)CC2 ZINC000072122216 558502286 /nfs/dbraw/zinc/50/22/86/558502286.db2.gz STYJQNOMCYIPDW-KRWDZBQOSA-N 1 0 420.506 2.402 10 0 HEAERO CCn1c2ccccc2nc(N2CCC(C(=O)NCC[NH+]3CCCCC3)CC2)c1=O ZINC000035401238 569035477 /nfs/dbraw/zinc/03/54/77/569035477.db2.gz CEASUEODWUOQTN-UHFFFAOYSA-N 1 0 411.550 2.235 10 0 HEAERO O=c1c2cc(Cl)c(Br)cc2ncn1C[C@@]1(O)C[C@H]2[NH2+]CCC[C@H]2O1 ZINC000077293238 569391265 /nfs/dbraw/zinc/39/12/65/569391265.db2.gz BNXGPVDFDDSICC-IIAWOOMASA-N 1 0 414.687 2.042 10 0 in-vitro HEAERO CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccccc2)c1 ZINC000067899007 291205347 /nfs/dbraw/zinc/20/53/47/291205347.db2.gz ZUTLQEYXGCGNOY-UWHLTILDSA-N 1 0 422.489 2.029 10 0 biogenic HEAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1)NCc1cccs1 ZINC000015673812 291211860 /nfs/dbraw/zinc/21/18/60/291211860.db2.gz LXELUQTYPOVVRK-IRXDYDNUSA-N 1 0 418.563 2.043 10 0 HEAERO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]CCCCCO)cc3)cc2n(C)c1=O ZINC000013727216 558584748 /nfs/dbraw/zinc/58/47/48/558584748.db2.gz ARGGMTINASMCKH-QFIPXVFZSA-N 1 0 413.518 2.242 10 0 HEAERO Cn1cc2c(n1)nc(C(=O)NC1CC[NH+](Cc3ccccc3)CC1)nc2N1CCCC1 ZINC000065284286 558822917 /nfs/dbraw/zinc/82/29/17/558822917.db2.gz PFUKMOOBGOVWJL-UHFFFAOYSA-N 1 0 419.533 2.358 10 0 HEAERO