smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)[C@H]3[C@@H](C)[NH2+][C@@]4(c5ccccc5N(CC(=O)N5CCOCC5)C4=O)[C@@H]3C2=O)cc1 ZINC000012417291 553365252 /nfs/dbraw/zinc/36/52/52/553365252.db2.gz JTDJJSRSQXJBQW-IUGKFOFLSA-N 1 1 504.543 0.893 40 0 KCABMO COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3C)c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000012417293 553365274 /nfs/dbraw/zinc/36/52/74/553365274.db2.gz JTDJJSRSQXJBQW-NBWROZBJSA-N 1 1 504.543 0.893 40 0 KCABMO COc1ccccc1N1C(=O)[C@H]2[C@@H](C)[NH2+][C@@]3(c4ccccc4N(CC(=O)N4CCOCC4)C3=O)[C@@H]2C1=O ZINC000012417435 553365241 /nfs/dbraw/zinc/36/52/41/553365241.db2.gz BEXWSJJXSRIEFS-IUGKFOFLSA-N 1 1 504.543 0.893 40 0 KCABMO COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2C)c2ccccc2N(CC(=O)N2CCOCC2)C1=O ZINC000012417436 553365296 /nfs/dbraw/zinc/36/52/96/553365296.db2.gz BEXWSJJXSRIEFS-NBWROZBJSA-N 1 1 504.543 0.893 40 0 KCABMO CC[NH+]1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1 ZINC000019856650 553627710 /nfs/dbraw/zinc/62/77/10/553627710.db2.gz WGDXZCFVNGLCKM-QFIPXVFZSA-N 1 1 506.650 0.915 40 0 KCABMO CC[NH+]1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1 ZINC000019856651 553627748 /nfs/dbraw/zinc/62/77/48/553627748.db2.gz WGDXZCFVNGLCKM-JOCHJYFZSA-N 1 1 506.650 0.915 40 0 KCABMO CCOC(=O)Cn1nnnc1CN(CCC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000020109430 553692894 /nfs/dbraw/zinc/69/28/94/553692894.db2.gz AAOUQQJQWVMHPF-UHFFFAOYSA-N 1 1 513.555 0.531 40 0 KCABMO COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(S(C)(=O)=O)cc2)[N@H+]1C ZINC000035442562 554054990 /nfs/dbraw/zinc/05/49/90/554054990.db2.gz DPOACDIIBRBNCK-IKJKNFHUSA-N 1 1 506.669 0.881 40 0 biogenic,in-vitro KCABMO COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(S(C)(=O)=O)cc2)[N@@H+]1C ZINC000035442562 554054987 /nfs/dbraw/zinc/05/49/87/554054987.db2.gz DPOACDIIBRBNCK-IKJKNFHUSA-N 1 1 506.669 0.881 40 0 biogenic,in-vitro KCABMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000084714147 553677882 /nfs/dbraw/zinc/67/78/82/553677882.db2.gz DHJXZSFKLJCHLH-BMTFSNIDSA-N 1 1 603.709 0.077 40 0 biogenic,in-vitro KCABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H]([NH2+][C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848779 553713852 /nfs/dbraw/zinc/71/38/52/553713852.db2.gz ACIAPWKOTHFOAA-HHWDHERKSA-N 1 1 535.615 0.838 40 0 KCABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+][C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848780 553713901 /nfs/dbraw/zinc/71/39/01/553713901.db2.gz ACIAPWKOTHFOAA-SJEUVDGTSA-N 1 1 535.615 0.838 40 0 KCABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H]([NH2+][C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848782 553713961 /nfs/dbraw/zinc/71/39/61/553713961.db2.gz ACIAPWKOTHFOAA-SOJUNVNHSA-N 1 1 535.615 0.838 40 0 KCABMO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+][C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2 ZINC000095848783 553713894 /nfs/dbraw/zinc/71/38/94/553713894.db2.gz ACIAPWKOTHFOAA-NPKBDFKHSA-N 1 1 535.615 0.838 40 0 KCABMO COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](O)([C@@H]([C@H](OC)[C@@H]31)[C@H]4[N@@H+](C)C2)[C@@H](O)[C@@H]6OC ZINC000095859740 553714074 /nfs/dbraw/zinc/71/40/74/553714074.db2.gz MDFCJNFOINXVSU-ZEDVMUKVSA-N 1 1 573.683 0.716 40 0 biogenic,in-vitro KCABMO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](C1CCCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976499 553970735 /nfs/dbraw/zinc/97/07/35/553970735.db2.gz JWMZBCRKKDRSJI-OZYXSZRVSA-N 1 1 564.724 0.263 40 0 KCABMO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](CC1CCCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976500 553970660 /nfs/dbraw/zinc/97/06/60/553970660.db2.gz ZRPQYPCAMRMFRK-VTMLMQFPSA-N 1 1 578.751 0.511 40 0 KCABMO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](C1CCC(F)(F)CC1)C3)[C@H](O)[C@@H]2O ZINC000097976503 553970685 /nfs/dbraw/zinc/97/06/85/553970685.db2.gz JFNVPFJWPOTYNR-KWGQPBLMSA-N 1 1 600.704 0.509 40 0 KCABMO CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](C1Cc4ccccc4C1)C3)[C@H](O)[C@@H]2O ZINC000097976504 553970599 /nfs/dbraw/zinc/97/05/99/553970599.db2.gz VGQPOTREUTYBMR-DUAOJADBSA-N 1 1 598.741 0.098 40 0 KCABMO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](C2CCCCC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976659 553972247 /nfs/dbraw/zinc/97/22/47/553972247.db2.gz LIJXIFJHKMTWHM-FDWDIRLSSA-N 1 1 600.713 0.150 40 0 KCABMO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](CC2CCCCC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976666 553972213 /nfs/dbraw/zinc/97/22/13/553972213.db2.gz LPDIADMQTWUAKM-FUUVIJHQSA-N 1 1 614.740 0.397 40 0 KCABMO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2ccccc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976668 553972262 /nfs/dbraw/zinc/97/22/62/553972262.db2.gz OGKIBARGPLHKKV-FUUVIJHQSA-N 1 1 608.692 0.017 40 0 KCABMO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2ccccc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976668 553972261 /nfs/dbraw/zinc/97/22/61/553972261.db2.gz OGKIBARGPLHKKV-FUUVIJHQSA-N 1 1 608.692 0.017 40 0 KCABMO CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](C)[NH2+][C@@]4(c5ccccc5N(CC(=O)N5CCOCC5)C4=O)[C@@H]3C2=O)cc1 ZINC000098007355 554063519 /nfs/dbraw/zinc/06/35/19/554063519.db2.gz VCFNTXOAIMUYOC-CQKMVRIZSA-N 1 1 531.569 0.843 40 0 KCABMO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3C)c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000098007356 554063590 /nfs/dbraw/zinc/06/35/90/554063590.db2.gz VCFNTXOAIMUYOC-DEQDFGQZSA-N 1 1 531.569 0.843 40 0 KCABMO COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C)[NH2+][C@@]21c2ccccc2N(CC(=O)N2CCOCC2)C1=O ZINC000100162546 554235543 /nfs/dbraw/zinc/23/55/43/554235543.db2.gz BEXWSJJXSRIEFS-GTKFZFAQSA-N 1 1 504.543 0.893 40 0 KCABMO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C)[NH2+][C@@]32c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000100181483 554242074 /nfs/dbraw/zinc/24/20/74/554242074.db2.gz VCFNTXOAIMUYOC-ALKLHORSSA-N 1 1 531.569 0.843 40 0 KCABMO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C)[NH2+][C@@]32c3ccccc3N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000100185097 554242546 /nfs/dbraw/zinc/24/25/46/554242546.db2.gz JTDJJSRSQXJBQW-GTKFZFAQSA-N 1 1 504.543 0.893 40 0 KCABMO COc1cccc(C[N@H+]2C[C@@H](O)CNS(=O)(=O)c3ccc(N4CCOCC4)cc3OC[C@]3(C[C@@H](O)[C@@H](O)C3)C2)c1 ZINC000108318097 1066293532 /nfs/dbraw/zinc/29/35/32/1066293532.db2.gz BNZDFNSZZCWUPO-WFCWEMFUSA-N 1 1 577.700 0.568 40 0 KCABMO COc1cccc(C[N@@H+]2C[C@@H](O)CNS(=O)(=O)c3ccc(N4CCOCC4)cc3OC[C@]3(C[C@@H](O)[C@@H](O)C3)C2)c1 ZINC000108318097 1066293522 /nfs/dbraw/zinc/29/35/22/1066293522.db2.gz BNZDFNSZZCWUPO-WFCWEMFUSA-N 1 1 577.700 0.568 40 0 KCABMO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccccc2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21 ZINC000108318234 1066206555 /nfs/dbraw/zinc/20/65/55/1066206555.db2.gz GULYLJMQQLQWIU-QRXMYIDTSA-N 1 1 547.674 0.559 40 0 KCABMO O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccccc2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21 ZINC000108318234 1066206543 /nfs/dbraw/zinc/20/65/43/1066206543.db2.gz GULYLJMQQLQWIU-QRXMYIDTSA-N 1 1 547.674 0.559 40 0 KCABMO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1cc(I)c(O)c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO ZINC000150340160 571457710 /nfs/dbraw/zinc/45/77/10/571457710.db2.gz HVAFERGAOGMJBF-NQERJWCQSA-N 1 1 765.387 0.270 40 0 KCABMO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1cc(I)c(O)c(I)c1)C(N)=O ZINC000150350681 571461970 /nfs/dbraw/zinc/46/19/70/571461970.db2.gz HDQZVBXNIJOSOJ-VUVCYMEASA-N 1 1 838.507 0.543 40 0 KCABMO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000150372279 571466014 /nfs/dbraw/zinc/46/60/14/571466014.db2.gz XIGYVHAASVGIGA-XDIGFQIYSA-N 1 1 761.950 0.188 40 0 KCABMO O=C1C[C@@H]2O[C@H](CN(C(=O)c3ccc(F)cc3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000150655786 571526832 /nfs/dbraw/zinc/52/68/32/571526832.db2.gz UNJFHSJDGWNTHG-GWJJQTSLSA-N 1 1 624.657 0.525 40 0 KCABMO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](C2CCC(F)(F)CC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000150655862 571526820 /nfs/dbraw/zinc/52/68/20/571526820.db2.gz WGIAIZGIXWMUQI-GEXLVCKNSA-N 1 1 636.693 0.395 40 0 KCABMO Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(CCCn3c(N4CC[NH+](Cc5ccccc5)CC4)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000157199752 571529492 /nfs/dbraw/zinc/52/94/92/571529492.db2.gz TZWDJJGDBREYLB-UHFFFAOYSA-N 1 1 720.839 0.895 40 0 KCABMO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225435448 571802891 /nfs/dbraw/zinc/80/28/91/571802891.db2.gz HHKISYBQWJZVBZ-GBBUGFHMSA-N 1 1 641.663 0.124 40 0 KCABMO O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225435831 571803381 /nfs/dbraw/zinc/80/33/81/571803381.db2.gz RVMNCDCERCHRIF-FDWDIRLSSA-N 1 1 619.710 0.126 40 0 KCABMO O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225441227 571811622 /nfs/dbraw/zinc/81/16/22/571811622.db2.gz UQQYSIUFEIDGTP-LICAMIPISA-N 1 1 638.759 0.076 40 0 KCABMO O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CCCC3)N1)[C@@H](O)[C@H]2O ZINC000225443995 1066285164 /nfs/dbraw/zinc/28/51/64/1066285164.db2.gz ZEEZKFDOMXGKPZ-NRTHNPGXSA-N 1 1 578.657 0.389 40 0 KCABMO CC(C)(C)C[N@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](CN(Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1 ZINC000225444623 571815976 /nfs/dbraw/zinc/81/59/76/571815976.db2.gz SKJOEDIGQPVBER-ISQLPFHUSA-N 1 1 580.673 0.492 40 0 KCABMO O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccccc3)N1)[C@@H](O)[C@H]2O ZINC000225444914 571816246 /nfs/dbraw/zinc/81/62/46/571816246.db2.gz IGMOEQHQPLCVDA-HDWXRUPBSA-N 1 1 600.663 0.646 40 0 KCABMO O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccccc3)N1)[C@@H](O)[C@H]2O ZINC000225444914 571816242 /nfs/dbraw/zinc/81/62/42/571816242.db2.gz IGMOEQHQPLCVDA-HDWXRUPBSA-N 1 1 600.663 0.646 40 0 KCABMO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](C4CCOCC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253394226 572283788 /nfs/dbraw/zinc/28/37/88/572283788.db2.gz AXBASBJMBRVYSP-FEVSWUGISA-N 1 1 544.649 0.570 40 0 KCABMO 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1066288587 /nfs/dbraw/zinc/28/85/87/1066288587.db2.gz QQWFLLJAUUJRNA-ZDXQCDESSA-N 1 1 501.653 0.859 40 0 KCABMO CN1CCC([N@H+]2C[C@@H]3[C@H](C2)Oc2cc(-c4cccnc4)ccc2S(=O)(=O)NC[C@H](O)CN3C)CC1 ZINC001534613249 1066288581 /nfs/dbraw/zinc/28/85/81/1066288581.db2.gz QQWFLLJAUUJRNA-ZDXQCDESSA-N 1 1 501.653 0.859 40 0 KCABMO COc1ncccc1C[NH+]1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888948 1066289170 /nfs/dbraw/zinc/28/91/70/1066289170.db2.gz CZOMUNVSBOSQIC-RPWUZVMVSA-N 1 1 601.726 0.984 40 0 KCABMO Cn1cc(-c2ccc3c(c2)OCCC2(CC[NH+](Cc4cncnc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889418 1066289550 /nfs/dbraw/zinc/28/95/50/1066289550.db2.gz GPIGPZPKQRFHKJ-PKTZIBPZSA-N 1 1 567.672 0.935 40 0 KCABMO O=C1NC2(CC[NH+](Cc3cncnc3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891068 1066289683 /nfs/dbraw/zinc/28/96/83/1066289683.db2.gz WATCPDVYZXJCJB-PKTZIBPZSA-N 1 1 572.688 0.371 40 0 KCABMO COc1ncccc1C[NH+]1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891197 1066290206 /nfs/dbraw/zinc/29/02/06/1066290206.db2.gz YMJJTHDUCNWLPX-YADHBBJMSA-N 1 1 597.698 0.943 40 0 KCABMO Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3cncnc3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891326 1066290272 /nfs/dbraw/zinc/29/02/72/1066290272.db2.gz ZQHPTABQINNTAC-RTWAWAEBSA-N 1 1 568.660 0.330 40 0 KCABMO