smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1N1CC[NH+](CCCC(=O)Nc2ccc(Cl)cc2Cl)CC1 ZINC000028647005 132227625 /nfs/dbraw/zinc/22/76/25/132227625.db2.gz ZCTIKWDKXFRMTQ-UHFFFAOYSA-N 1 0 422.356 4.543 1 0 HJAFRO C[C@@H]1[C@@H]2CC[C@H]3[C@H](C[C@H]4[C@H]3CC(=O)[C@H]3C[C@H](O)CC[C@]43C)[C@H]2C[N@@H+]2C[C@@H](C)CC[C@@H]12 ZINC000070454566 291278804 /nfs/dbraw/zinc/27/88/04/291278804.db2.gz MWBJDDYEYGDWCZ-ONJWLFNLSA-N 1 0 413.646 4.771 1 0 biogenic,in-vitro HJAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc([C@@H](O)c3ccccc3)c2)CC1 ZINC000011689521 132349129 /nfs/dbraw/zinc/34/91/29/132349129.db2.gz DXKPKHZYFJOYGC-MHZLTWQESA-N 1 0 416.565 4.878 1 0 HJAFRO COc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@@]3(O)C(F)(F)F)n2)cc1 ZINC000005274999 560625637 /nfs/dbraw/zinc/62/56/37/560625637.db2.gz NXFZJPXBYCSWAD-YRILPIOLSA-N 1 0 411.449 4.682 2 0 HJAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CCc1cccc2ccccc21 ZINC000003826081 581097040 /nfs/dbraw/zinc/09/70/40/581097040.db2.gz YDWDBHQIULJSHR-YGOYIFOWSA-N 1 0 412.618 4.819 1 0 HJAFRO Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH+]1CCCCC1)[C@@H]3c1cccc(O)c1 ZINC000045351704 581091988 /nfs/dbraw/zinc/09/19/88/581091988.db2.gz KAWLEOFRFLUVTP-AREMUKBSSA-N 1 0 417.553 4.532 1 0 HJAFRO CC(C)Oc1cccc(NC(=O)c2cc3ccc(C(N)=[NH2+])cc3c([C@H]3CCOC3)c2)c1 ZINC000026834764 581094011 /nfs/dbraw/zinc/09/40/11/581094011.db2.gz HLWKBMWAJJZWIT-SFHVURJKSA-N 1 0 417.509 4.667 1 0 HJAFRO C[C@H]([NH3+])C(=O)Nc1nc(-c2ccc(Br)cc2)c(-c2ccccc2)s1 ZINC000014951966 581095742 /nfs/dbraw/zinc/09/57/42/581095742.db2.gz LETBSEIOGAQYDW-NSHDSACASA-N 1 0 402.317 4.525 1 0 HJAFRO CC(C)CC[C@@H]1C[C@H]2CC[C@H]([C@@H]3C[C@H]([C@H](C)c4ccc(C=O)cc4)N4C[C@]34O)[NH2+][C@H]2C1 ZINC000085547812 291273773 /nfs/dbraw/zinc/27/37/73/291273773.db2.gz PNYWNZNMNZVBPJ-ZTOYWDKPSA-N 1 0 424.629 4.578 1 0 biogenic,in-vitro HJAFRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4C5=C(C[C@H]4[C@@H]3C[N@@H+]2C1)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@@H](O)C5 ZINC000085510814 291278344 /nfs/dbraw/zinc/27/83/44/291278344.db2.gz GPOVTJUXVPPEKR-GNQIZWBHSA-N 1 0 413.646 4.627 1 0 biogenic,in-vitro HJAFRO CC[N@H+](CCCC[C@H]1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC ZINC000003782787 581095479 /nfs/dbraw/zinc/09/54/79/581095479.db2.gz INXRDTYXVGUGFN-SFHVURJKSA-N 1 0 411.542 4.760 1 0 HJAFRO c1ccc(C[NH+]2CCC(CCc3noc4cc(N5CCOCC5)ccc34)CC2)cc1 ZINC000013745751 464186202 /nfs/dbraw/zinc/18/62/02/464186202.db2.gz JCWFCWIJNXZDKN-UHFFFAOYSA-N 1 0 405.542 4.509 1 0 HJAFRO CCOC(=O)C1(c2ccc3c(C)cc(Oc4ccc(C(N)=[NH2+])cc4)nc3c2)CCCC1 ZINC000013535199 581095687 /nfs/dbraw/zinc/09/56/87/581095687.db2.gz XCVKPLFBAXRCKB-UHFFFAOYSA-N 1 0 417.509 4.994 1 0 HJAFRO C[C@H]1[C@H]2CC[C@H](C)C[N@H+]2C[C@H]2[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]12 ZINC000070454877 291278758 /nfs/dbraw/zinc/27/87/58/291278758.db2.gz NEMWYOKGHGSVSC-XIPLRHLMSA-N 1 0 415.662 4.563 1 0 biogenic,in-vitro HJAFRO COc1cccc2cc(C)c([C@H]3C(OC)=CC4=C([C@@H](C)[N@H+](C)[C@@H](C)C4)[C@@H]3OC)c(O)c21 ZINC000095486020 291275767 /nfs/dbraw/zinc/27/57/67/291275767.db2.gz DUKVIMHGBJECIJ-MLDPQTPCSA-N 1 0 423.553 4.914 1 0 biogenic,in-vitro HJAFRO C[C@@H]1[C@@H]2CC[C@H]3[C@H](C[C@H]4[C@H]3C[C@@H](O)[C@H]3C[C@H](O)CC[C@]43C)[C@H]2C[N@@H+]2C[C@@H](C)CC[C@@H]12 ZINC000070454567 291278817 /nfs/dbraw/zinc/27/88/17/291278817.db2.gz NEMWYOKGHGSVSC-CSDQFWCFSA-N 1 0 415.662 4.563 1 0 biogenic,in-vitro HJAFRO CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\C[C@H](C)C[NH2+]C)[C@@]4(CC3)[C@@H]21 ZINC000085571249 291274763 /nfs/dbraw/zinc/27/47/63/291274763.db2.gz YUCZIRLWTHNMNY-DXSDYDPASA-N 1 0 423.553 4.573 1 0 biogenic,in-vitro HJAFRO C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H]4[C@@H]3C[N@@H+]2C1 ZINC000095919066 291278693 /nfs/dbraw/zinc/27/86/93/291278693.db2.gz NEMWYOKGHGSVSC-QAPPEQSLSA-N 1 0 415.662 4.563 1 0 biogenic,in-vitro HJAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC=C5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000095911535 291278776 /nfs/dbraw/zinc/27/87/76/291278776.db2.gz YRLBRLSLZIRTGX-HEXHTWKNSA-N 1 0 413.646 4.627 1 0 biogenic,in-vitro HJAFRO c1ccc(C[NH+]2CCC(CCNc3ccc(-c4ccc5c(c4)OCO5)nn3)CC2)cc1 ZINC000013863641 581091124 /nfs/dbraw/zinc/09/11/24/581091124.db2.gz ZVIMHANRZCIDGP-UHFFFAOYSA-N 1 0 416.525 4.587 1 0 HJAFRO O=C(NCCC[N@@H+]1CCc2ccccc2C1)C1=Cc2sc3c(c2CS1)CCCC3 ZINC000020557554 527674217 /nfs/dbraw/zinc/67/42/17/527674217.db2.gz MOKSOYQJIRHAJC-UHFFFAOYSA-N 1 0 424.635 4.779 1 0 HJAFRO Fc1ccc(-c2ncn(C3CC[NH2+]CC3)c2-c2ccnc(Nc3ccccc3)n2)cc1 ZINC000026719121 581098479 /nfs/dbraw/zinc/09/84/79/581098479.db2.gz GJYVFTWYPMHXKV-UHFFFAOYSA-N 1 0 414.488 4.814 1 0 HJAFRO C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@@H]5[C@H]4C[C@@H](O)[C@H]4CC(=O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000095911931 291278337 /nfs/dbraw/zinc/27/83/37/291278337.db2.gz ZCRRJRCFTGPOMI-RGSGJEPJSA-N 1 0 413.646 4.771 1 0 biogenic,in-vitro HJAFRO Cc1cc2c(ccc(Oc3ncnn4cc(OCCC[NH+]5CCCC5)c(C)c34)c2F)[nH]1 ZINC000013684248 581093051 /nfs/dbraw/zinc/09/30/51/581093051.db2.gz BOXUVZUCCJGJJB-UHFFFAOYSA-N 1 0 423.492 4.624 1 0 HJAFRO CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1C/C=C/c1cccc(N)c1 ZINC000028760465 581094628 /nfs/dbraw/zinc/09/46/28/581094628.db2.gz HBSLGUNANPXFOE-GDQKNDLDSA-N 1 0 417.557 4.735 1 0 HJAFRO COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)nc3)c2cc1OC ZINC000040393337 581097392 /nfs/dbraw/zinc/09/73/92/581097392.db2.gz DDJPNYBAIMMFRO-UHFFFAOYSA-N 1 0 415.449 4.621 1 0 HJAFRO CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cc[nH+]cc3)nc21 ZINC000003815350 581095135 /nfs/dbraw/zinc/09/51/35/581095135.db2.gz DAZNPHVDUSTLGK-UHFFFAOYSA-N 1 0 412.280 4.924 1 0 HJAFRO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCCC1)c1ccccc1 ZINC000028953438 581095795 /nfs/dbraw/zinc/09/57/95/581095795.db2.gz BXOAWISKNWMSMA-DEOSSOPVSA-N 1 0 411.496 4.544 1 0 HJAFRO C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000095911929 291278360 /nfs/dbraw/zinc/27/83/60/291278360.db2.gz MWBJDDYEYGDWCZ-VOEXGTDZSA-N 1 0 413.646 4.771 1 0 biogenic,in-vitro HJAFRO CC(C)Oc1cc(NC(=O)c2ccc3cc(C(N)=[NH2+])ccc3c2)cc(OC(C)C)c1 ZINC000013532810 581093908 /nfs/dbraw/zinc/09/39/08/581093908.db2.gz DXFJLEXWZBCHSJ-UHFFFAOYSA-N 1 0 405.498 4.951 1 0 HJAFRO Fc1ccc(-c2nc(C3CC[NH2+]CC3)cn2-c2ccnc(NC3CCCCC3)n2)cc1 ZINC000027107790 581098387 /nfs/dbraw/zinc/09/83/87/581098387.db2.gz MWSSBDJNSDXRDA-UHFFFAOYSA-N 1 0 420.536 4.680 1 0 HJAFRO CC[NH+](CC)[C@](C)(CCc1ncnc2cc(OC)c(OC)cc21)Cc1ccccc1 ZINC000028951223 581095215 /nfs/dbraw/zinc/09/52/15/581095215.db2.gz MDJYMMSITXOPCM-RUZDIDTESA-N 1 0 407.558 4.923 1 0 HJAFRO CC(C)[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000029214143 581097992 /nfs/dbraw/zinc/09/79/92/581097992.db2.gz OOVBKUSHJKIKBY-UKILVPOCSA-N 1 0 409.526 4.846 1 0 HJAFRO C[C@@H]1CC[C@H]2[C@H](C)C3=C(C[N@@H+]2C1)[C@@H]1C[C@@H]2[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]24C)[C@@H]1CC3 ZINC000095910846 291278383 /nfs/dbraw/zinc/27/83/83/291278383.db2.gz OEJGVNMSFPGDPP-VLBNVIFKSA-N 1 0 413.646 4.627 1 0 biogenic,in-vitro HJAFRO COC1CCC(OC(=O)[C@@H]2C[C@@H]3c4cccc5c4c(cn5C(C)C)C[C@@H]3[N@H+](C)C2)CC1 ZINC000013884582 560220796 /nfs/dbraw/zinc/22/07/96/560220796.db2.gz RJBJIKXTJIZONR-XCGYNBJFSA-N 1 0 424.585 4.683 1 0 in-vitro HJAFRO c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1 ZINC000003834197 581093000 /nfs/dbraw/zinc/09/30/00/581093000.db2.gz VOYMOBPSYVKQGF-UHFFFAOYSA-N 1 0 404.539 4.990 1 0 in-vivo HJAFRO CC(C)Oc1cccc(NC(=O)c2cc3ccc(C(N)=[NH2+])cc3c([C@@H]3CCOC3)c2)c1 ZINC000026834761 581093940 /nfs/dbraw/zinc/09/39/40/581093940.db2.gz HLWKBMWAJJZWIT-GOSISDBHSA-N 1 0 417.509 4.667 1 0 HJAFRO CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCC[NH+]1CCCC1)c1ccccc1 ZINC000028953440 581095853 /nfs/dbraw/zinc/09/58/53/581095853.db2.gz BXOAWISKNWMSMA-XMMPIXPASA-N 1 0 411.496 4.544 1 0 HJAFRO [NH3+]Cc1cccc(C2CCN(C(=O)c3cn(-c4cccnc4)c4ccccc34)CC2)c1 ZINC000028465612 581096624 /nfs/dbraw/zinc/09/66/24/581096624.db2.gz GDGRKBROPOHQAC-UHFFFAOYSA-N 1 0 410.521 4.504 1 0 HJAFRO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000253652171 581099541 /nfs/dbraw/zinc/09/95/41/581099541.db2.gz WHNWGLBSXQAFNX-UYAOXDASSA-N 1 0 420.561 4.710 1 0 HJAFRO C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000095910848 291278317 /nfs/dbraw/zinc/27/83/17/291278317.db2.gz NEMWYOKGHGSVSC-RJMALNNFSA-N 1 0 415.662 4.563 1 0 biogenic,in-vitro HJAFRO C[C@@H]1CC[C@H]2[C@H](C)C3=C(C[N@@H+]2C1)[C@@H]1C[C@@H]2[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]24C)[C@@H]1CC3 ZINC000095910849 291278331 /nfs/dbraw/zinc/27/83/31/291278331.db2.gz ICSCULPVAJQROK-DNGRTMOJSA-N 1 0 411.630 4.836 1 0 biogenic,in-vitro HJAFRO NC(=[NH2+])c1cc2c(cccc2O[C@H](C(=O)NCc2ccccc2)c2ccccc2)s1 ZINC000045367114 581096637 /nfs/dbraw/zinc/09/66/37/581096637.db2.gz RPMUVLQJQRPMOJ-QFIPXVFZSA-N 1 0 415.518 4.622 1 0 HJAFRO NC(=[NH2+])c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1 ZINC000013532833 581097298 /nfs/dbraw/zinc/09/72/98/581097298.db2.gz YWZCPTFDCKPYIP-UHFFFAOYSA-N 1 0 410.521 4.912 1 0 HJAFRO O=c1cc(-c2ccc3c(c2)ncn3-c2ccccc2)ccn1CCC[NH+]1CCCCC1 ZINC000003816601 581098110 /nfs/dbraw/zinc/09/81/10/581098110.db2.gz ODZABORZZQNLPW-UHFFFAOYSA-N 1 0 412.537 4.730 1 0 HJAFRO C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@H]3C[N@@H+]2C1 ZINC000095919489 291278308 /nfs/dbraw/zinc/27/83/08/291278308.db2.gz MWBJDDYEYGDWCZ-QJLPVLJRSA-N 1 0 413.646 4.771 1 0 biogenic,in-vitro HJAFRO C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@H]3C[N@@H+]2C1 ZINC000095914286 291278367 /nfs/dbraw/zinc/27/83/67/291278367.db2.gz NEMWYOKGHGSVSC-RDSFTFDRSA-N 1 0 415.662 4.563 1 0 biogenic,in-vitro HJAFRO C[C@@H]1[C@@H]2CC[C@@H]3[C@H](C[C@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O)CC[C@]43C)[C@@H]2C[N@@H+]2C[C@@H](C)CC[C@H]12 ZINC000070454886 291278768 /nfs/dbraw/zinc/27/87/68/291278768.db2.gz MWBJDDYEYGDWCZ-JDHJMEQMSA-N 1 0 413.646 4.771 1 0 biogenic,in-vitro HJAFRO Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3ccc[nH]3)cc12 ZINC000035933620 581091624 /nfs/dbraw/zinc/09/16/24/581091624.db2.gz AXVBNZXUWYSIES-FQEVSTJZSA-N 1 0 423.520 4.877 1 0 HJAFRO Cc1ccc(Nc2ncnn3cc(OCCC[NH+]4CCCCC4)c(C(C)C)c23)cc1O ZINC000028130015 581093142 /nfs/dbraw/zinc/09/31/42/581093142.db2.gz AMXNSLRKKKRQCE-UHFFFAOYSA-N 1 0 423.561 4.865 1 0 HJAFRO CCOc1ccccc1N1CC[NH+](CCCCc2cc(-c3cccs3)no2)CC1 ZINC000013441318 581095203 /nfs/dbraw/zinc/09/52/03/581095203.db2.gz YHQGUYGNJMOBOA-UHFFFAOYSA-N 1 0 411.571 4.947 1 0 HJAFRO O=C1CCCN1C1CC[NH+](CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000038346899 581098992 /nfs/dbraw/zinc/09/89/92/581098992.db2.gz GIYCUMSDCASBAI-UHFFFAOYSA-N 1 0 421.566 4.718 1 0 HJAFRO C[NH2+]C[C@H]1CC[C@H]2[C@H](c3ccccc3)Nc3c(F)cc(Br)cc3[C@H]2O1 ZINC000049109762 581097475 /nfs/dbraw/zinc/09/74/75/581097475.db2.gz FSANJPXDEDAPHN-QIJLZVCCSA-N 1 0 405.311 4.811 1 0 HJAFRO CCC[NH+](CCC)[C@H]1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1 ZINC000006013412 581094227 /nfs/dbraw/zinc/09/42/27/581094227.db2.gz HUXFXXWYIRBVJR-QFIPXVFZSA-N 1 0 415.599 4.648 1 0 in-vivo HJAFRO COc1cc2c(cc1NCC[NH+](C)C)nc(Nc1c(C)cccc1Cl)c1c[nH+]cn12 ZINC000013582009 581097484 /nfs/dbraw/zinc/09/74/84/581097484.db2.gz XZWDOPOZRGQDBO-UHFFFAOYSA-N 1 0 424.936 4.570 1 0 HJAFRO C[C@H]1[C@H]2CC[C@H](C)C[N@H+]2C[C@H]2[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]12 ZINC000070454876 291278840 /nfs/dbraw/zinc/27/88/40/291278840.db2.gz MWBJDDYEYGDWCZ-DEZDYDBTSA-N 1 0 413.646 4.771 1 0 biogenic,in-vitro HJAFRO COc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](C)CC4)[C@]3(O)C(F)(F)F)n2)cc1 ZINC000005275001 560625644 /nfs/dbraw/zinc/62/56/44/560625644.db2.gz NXFZJPXBYCSWAD-OMPKRAJASA-N 1 0 411.449 4.682 2 0 HJAFRO CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCCC1)c1ccccc1 ZINC000028827237 581096565 /nfs/dbraw/zinc/09/65/65/581096565.db2.gz SRZUBCVMTDFDRI-DEOSSOPVSA-N 1 0 411.496 4.693 1 0 HJAFRO O=c1cc(-c2ccn3c(-c4ccccc4)cnc3c2)ccn1CCC[NH+]1CCCCC1 ZINC000003819300 581098124 /nfs/dbraw/zinc/09/81/24/581098124.db2.gz JPWAQYSLKMIFOO-UHFFFAOYSA-N 1 0 412.537 4.706 1 0 HJAFRO COc1cccc(N2CC[NH+](CCCC(=O)Nc3ccc(Cl)cc3Cl)CC2)c1 ZINC000028647008 537123163 /nfs/dbraw/zinc/12/31/63/537123163.db2.gz NNXFXBWZSUTGEA-UHFFFAOYSA-N 1 0 422.356 4.543 1 0 HJAFRO CCOc1ccc2cc3[n+](cc2c1OCC)CCc1cc(OCC)c(OCC)cc1-3 ZINC000059587089 291275579 /nfs/dbraw/zinc/27/55/79/291275579.db2.gz VAOSTWNRSPNXGE-UHFFFAOYSA-N 1 0 408.518 4.945 1 0 biogenic,in-vitro HJAFRO C[C@@H]1CC[C@@H]2[C@H](C)C3=C(C[N@@H+]2C1)[C@@H]1C[C@H]2[C@@H](C[C@@H](O)[C@H]4C[C@H](O)CC[C@]24C)[C@@H]1CC3 ZINC000085542442 291278222 /nfs/dbraw/zinc/27/82/22/291278222.db2.gz OEJGVNMSFPGDPP-BDFZTFKFSA-N 1 0 413.646 4.627 1 0 biogenic,in-vitro HJAFRO Cc1cccc(Cl)c1Nc1nc2cc(N3C[C@@H](C)[NH2+][C@@H](C)C3)ccc2n2cncc12 ZINC000013860340 132459622 /nfs/dbraw/zinc/45/96/22/132459622.db2.gz RRMQEBPBEMVAOL-IYBDPMFKSA-N 1 0 420.948 4.775 1 0 HJAFRO CCC[N@H+](CCc1ccc(Br)cc1)C1Cc2cc(OC)c(OC)cc2C1 ZINC000013471428 581094170 /nfs/dbraw/zinc/09/41/70/581094170.db2.gz VDMXQMKKYAQTLW-UHFFFAOYSA-N 1 0 418.375 4.888 1 0 HJAFRO CC[NH+](CC)[C@@](C)(CCc1ncnc2cc(OC)c(OC)cc21)Cc1ccccc1 ZINC000028951221 581095111 /nfs/dbraw/zinc/09/51/11/581095111.db2.gz MDJYMMSITXOPCM-VWLOTQADSA-N 1 0 407.558 4.923 1 0 HJAFRO [NH3+]Cc1cccc(C2CCN(C(=O)c3cn(-c4nccs4)c4ccccc34)CC2)c1 ZINC000028471674 581096671 /nfs/dbraw/zinc/09/66/71/581096671.db2.gz QOAMEHLENWIYMH-UHFFFAOYSA-N 1 0 416.550 4.566 1 0 HJAFRO C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000095911526 291278828 /nfs/dbraw/zinc/27/88/28/291278828.db2.gz NEMWYOKGHGSVSC-ROVNOPEASA-N 1 0 415.662 4.563 1 0 biogenic,in-vitro HJAFRO CC[N@H+](CCCC[C@@H]1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC ZINC000001551807 581095442 /nfs/dbraw/zinc/09/54/42/581095442.db2.gz INXRDTYXVGUGFN-GOSISDBHSA-N 1 0 411.542 4.760 1 0 HJAFRO NC(=[NH2+])c1cc2c(cccc2O[C@@H](C(=O)NCc2ccccc2)c2ccccc2)s1 ZINC000045367110 581096700 /nfs/dbraw/zinc/09/67/00/581096700.db2.gz RPMUVLQJQRPMOJ-JOCHJYFZSA-N 1 0 415.518 4.622 1 0 HJAFRO C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000095911928 291278393 /nfs/dbraw/zinc/27/83/93/291278393.db2.gz NEMWYOKGHGSVSC-UQTPLYSFSA-N 1 0 415.662 4.563 1 0 biogenic,in-vitro HJAFRO CC[NH+]1CCN(c2ccc(Nc3ccnc4ccc(Br)cc43)cc2)CC1 ZINC000003056484 535748628 /nfs/dbraw/zinc/74/86/28/535748628.db2.gz PIAUSIUHHGHFFH-UHFFFAOYSA-N 1 0 411.347 4.883 1 0 HJAFRO CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]ccc3c2C1 ZINC000013741748 581094180 /nfs/dbraw/zinc/09/41/80/581094180.db2.gz GMWZSACWHHMURD-FQEVSTJZSA-N 1 0 423.601 4.693 1 0 HJAFRO CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]ccc3c2C1 ZINC000013741747 581094255 /nfs/dbraw/zinc/09/42/55/581094255.db2.gz GMWZSACWHHMURD-HXUWFJFHSA-N 1 0 423.601 4.693 1 0 HJAFRO CC(C)[C@@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000029216961 581094355 /nfs/dbraw/zinc/09/43/55/581094355.db2.gz OOVBKUSHJKIKBY-ILBGXUMGSA-N 1 0 409.526 4.846 1 0 HJAFRO O=C(c1ccccc1-c1ccccc1)N1CCN(Cc2c[nH]cn2)c2ccccc2C1 ZINC000013803045 581101747 /nfs/dbraw/zinc/10/17/47/581101747.db2.gz ZRBWETQWWWTCTE-UHFFFAOYSA-N 1 0 408.505 4.739 1 0 HJAFRO CC1(C)O[C@@]2([C@H]3CCC[C@H](Cc4ccc(O)cc4)C3)CC[C@@H]1[C@@]([NH3+])(CCCO)C2 ZINC000085543266 291273935 /nfs/dbraw/zinc/27/39/35/291273935.db2.gz BAHKPRCIMGABLL-AUGUEUGYSA-N 1 0 401.591 4.559 1 0 biogenic,in-vitro HJAFRO COc1ccc2c(c1O)N(c1ccccc1)[C@@H]1CC[C@]34CCO[C@@]35[N@H+](CC[C@@]215)CCC4 ZINC000069482271 291277787 /nfs/dbraw/zinc/27/77/87/291277787.db2.gz GWUGNKKPSKDRBY-MYCYEZBNSA-N 1 0 418.537 4.555 1 0 biogenic,in-vitro HJAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc([C@H](O)c3ccccc3)c2)CC1 ZINC000000598768 132229037 /nfs/dbraw/zinc/22/90/37/132229037.db2.gz DXKPKHZYFJOYGC-HHHXNRCGSA-N 1 0 416.565 4.878 1 0 HJAFRO Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CC[NH+]1CCCCC1)[C@H]3c1cccc(O)c1 ZINC000045351700 581092042 /nfs/dbraw/zinc/09/20/42/581092042.db2.gz KAWLEOFRFLUVTP-SANMLTNESA-N 1 0 417.553 4.532 1 0 HJAFRO O=c1[nH]c(C2=C[C@@H]([N@H+]3CC=C(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12 ZINC000028954707 581101191 /nfs/dbraw/zinc/10/11/91/581101191.db2.gz JEGFQXAJZIUNBP-IBGZPJMESA-N 1 0 403.913 4.912 1 0 HJAFRO