smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N(CCCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000223566695 569916373 /nfs/dbraw/zinc/91/63/73/569916373.db2.gz XTSANGLQHMCJBG-UHFFFAOYSA-N 1 0 474.627 2.310 40 10 JECBRO CN(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000223894539 569926535 /nfs/dbraw/zinc/92/65/35/569926535.db2.gz JSIHZFWPOKHTMZ-UHFFFAOYSA-N 1 0 450.992 2.029 40 10 JECBRO CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000224566428 569948704 /nfs/dbraw/zinc/94/87/04/569948704.db2.gz UCGDXRDZPXPFRZ-UHFFFAOYSA-N 1 0 462.641 2.097 40 10 JECBRO C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1 ZINC000225474177 569998571 /nfs/dbraw/zinc/99/85/71/569998571.db2.gz LNNZENIJGKLDDI-UHFFFAOYSA-N 1 0 456.612 2.156 40 10 JECBRO C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1 ZINC000225492288 569999596 /nfs/dbraw/zinc/99/95/96/569999596.db2.gz BHZDNVYYXBMRAL-UHFFFAOYSA-N 1 0 474.602 2.295 40 10 JECBRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000225540773 570004031 /nfs/dbraw/zinc/00/40/31/570004031.db2.gz PIIIHASBIROARF-HXUWFJFHSA-N 1 0 474.602 2.295 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674764 195199464 /nfs/dbraw/zinc/19/94/64/195199464.db2.gz WABYOOLKUVCBPS-SFTDATJTSA-N 1 0 454.502 2.363 40 10 JECBRO CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)[N@@H+]3C)cc1 ZINC000022920942 555974652 /nfs/dbraw/zinc/97/46/52/555974652.db2.gz HRNAEOUEYGGOFQ-GSLIJJQTSA-N 1 0 463.626 2.222 40 10 biogenic,in-vitro JECBRO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 ZINC000225514230 570001495 /nfs/dbraw/zinc/00/14/95/570001495.db2.gz SQJWBKZSPTUIOO-NRFANRHFSA-N 1 0 456.612 2.156 40 10 JECBRO COc1ccccc1N(CCCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000222951840 569895296 /nfs/dbraw/zinc/89/52/96/569895296.db2.gz PDOKCLQXWWATPS-UHFFFAOYSA-N 1 0 474.627 2.310 40 10 JECBRO C[NH+]1CCN(c2ccc(CNC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)cc2)CC1 ZINC000223789761 569923415 /nfs/dbraw/zinc/92/34/15/569923415.db2.gz HMXOIEVJTZJHMU-UHFFFAOYSA-N 1 0 462.591 2.440 40 10 JECBRO C[NH+]1CCN(c2ccc(CNC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 ZINC000225096545 569974725 /nfs/dbraw/zinc/97/47/25/569974725.db2.gz AXDCIQALEHUIOQ-UHFFFAOYSA-N 1 0 465.019 2.170 40 10 JECBRO COc1cccc([C@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1O ZINC000100130644 569753425 /nfs/dbraw/zinc/75/34/25/569753425.db2.gz ZXWDWYSITBIUGA-RGKFVRLKSA-N 1 0 496.907 2.294 40 10 JECBRO CN(C)c1ccc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccc(F)cc4)N3C2)cc1 ZINC000022936760 522214223 /nfs/dbraw/zinc/21/42/23/522214223.db2.gz YPFZEOQBIGKEJQ-QTJGBDASSA-N 1 0 467.589 2.019 40 10 biogenic,in-vitro JECBRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000225501623 570000359 /nfs/dbraw/zinc/00/03/59/570000359.db2.gz YUAHGHNMFDZLPF-UHFFFAOYSA-N 1 0 486.638 2.164 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674758 195199348 /nfs/dbraw/zinc/19/93/48/195199348.db2.gz WABYOOLKUVCBPS-LEWJYISDSA-N 1 0 454.502 2.363 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(F)cc1 ZINC000020674755 195199487 /nfs/dbraw/zinc/19/94/87/195199487.db2.gz WABYOOLKUVCBPS-NHCUHLMSSA-N 1 0 454.502 2.363 40 10 JECBRO COc1cc(/C=C2\SC(=S)N(CCC(=O)OCC[NH+](C)C)C2=O)cc(OC)c1OC ZINC000013399972 555395519 /nfs/dbraw/zinc/39/55/19/555395519.db2.gz QVPQOQHFYJCXSN-VBKFSLOCSA-N 1 0 454.570 2.409 40 10 JECBRO COc1ccc(N(CCCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000224726411 569954874 /nfs/dbraw/zinc/95/48/74/569954874.db2.gz FDNQWKYWXGLYGI-UHFFFAOYSA-N 1 0 474.627 2.310 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817816 556384114 /nfs/dbraw/zinc/38/41/14/556384114.db2.gz PDRUQBVXNVMOOZ-XZOQPEGZSA-N 1 0 496.564 2.241 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000019817814 556384176 /nfs/dbraw/zinc/38/41/76/556384176.db2.gz PDRUQBVXNVMOOZ-DHIUTWEWSA-N 1 0 496.564 2.241 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817818 556384203 /nfs/dbraw/zinc/38/42/03/556384203.db2.gz PDRUQBVXNVMOOZ-PKTZIBPZSA-N 1 0 496.564 2.241 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674863 195199767 /nfs/dbraw/zinc/19/97/67/195199767.db2.gz NFWFGTKTMDDEAH-DHIUTWEWSA-N 1 0 496.564 2.328 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020674872 195199721 /nfs/dbraw/zinc/19/97/21/195199721.db2.gz NFWFGTKTMDDEAH-GOTSBHOMSA-N 1 0 496.564 2.328 40 10 JECBRO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000102999860 569831252 /nfs/dbraw/zinc/83/12/52/569831252.db2.gz MXGAIUNQEBMILM-LMMUWCHVSA-N 1 0 490.516 2.026 40 10 JECBRO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000225482896 569998917 /nfs/dbraw/zinc/99/89/17/569998917.db2.gz QNOAXUWPTXPIPR-UHFFFAOYSA-N 1 0 470.639 2.464 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020674869 195199711 /nfs/dbraw/zinc/19/97/11/195199711.db2.gz NFWFGTKTMDDEAH-PKTZIBPZSA-N 1 0 496.564 2.328 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000019817821 556384189 /nfs/dbraw/zinc/38/41/89/556384189.db2.gz PDRUQBVXNVMOOZ-GOTSBHOMSA-N 1 0 496.564 2.241 40 10 JECBRO Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)C2)cc1 ZINC000225527745 570002692 /nfs/dbraw/zinc/00/26/92/570002692.db2.gz WVCNSGZNFTZNJK-JOCHJYFZSA-N 1 0 470.639 2.464 40 10 JECBRO CN1CC2(CC[NH+](Cc3ccccn3)CC2)COc2ccc(N3CCOCC3)cc2S1(=O)=O ZINC000306130412 570178262 /nfs/dbraw/zinc/17/82/62/570178262.db2.gz JFKLQXZCMSOBTP-UHFFFAOYSA-N 1 0 472.611 2.214 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020674866 195199847 /nfs/dbraw/zinc/19/98/47/195199847.db2.gz NFWFGTKTMDDEAH-XZOQPEGZSA-N 1 0 496.564 2.328 40 10 JECBRO CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000223054537 569897928 /nfs/dbraw/zinc/89/79/28/569897928.db2.gz FZSLFLPVRUHWON-QHCPKHFHSA-N 1 0 474.627 2.308 40 10 JECBRO CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000223054482 569897942 /nfs/dbraw/zinc/89/79/42/569897942.db2.gz FZSLFLPVRUHWON-HSZRJFAPSA-N 1 0 474.627 2.308 40 10 JECBRO CC1=NN(c2ccccc2)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C ZINC000408532233 570188549 /nfs/dbraw/zinc/18/85/49/570188549.db2.gz QALAGQBOPUUZFF-MNDPQUGUSA-N 1 0 459.554 2.347 40 10 JECBRO Oc1ccccc1C[NH2+][C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O ZINC000514288416 560034807 /nfs/dbraw/zinc/03/48/07/560034807.db2.gz DKWLIICYZCUBNZ-ILWGZMRPSA-N 1 0 451.489 2.451 40 10 biogenic,in-vitro JECBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)cc2)CC1 ZINC000224025227 569931004 /nfs/dbraw/zinc/93/10/04/569931004.db2.gz DVXMNAGMPAMYFA-UHFFFAOYSA-N 1 0 454.596 2.216 40 10 JECBRO CN(Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2ccc(N(C)C)cc2)nn1)Cc1ccccc1 ZINC000005396385 554489656 /nfs/dbraw/zinc/48/96/56/554489656.db2.gz LDUOXRVGZHFFKW-QEGGNFSNSA-N 1 0 462.598 2.473 40 10 biogenic,in-vitro JECBRO C[C@@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000223345330 569908073 /nfs/dbraw/zinc/90/80/73/569908073.db2.gz HBTADEVKJYDCSN-INIZCTEOSA-N 1 0 466.554 2.188 40 10 JECBRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1 ZINC000225514197 570001468 /nfs/dbraw/zinc/00/14/68/570001468.db2.gz SQJWBKZSPTUIOO-OAQYLSRUSA-N 1 0 456.612 2.156 40 10 JECBRO Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)C2)cc1 ZINC000260910123 570163374 /nfs/dbraw/zinc/16/33/74/570163374.db2.gz WVCNSGZNFTZNJK-QFIPXVFZSA-N 1 0 470.639 2.464 40 10 JECBRO COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(N(C)C)cc3)[N@@H+]2C)cc1 ZINC000022920928 555974586 /nfs/dbraw/zinc/97/45/86/555974586.db2.gz WVWUZHHMPIMZQJ-RELGLDOUSA-N 1 0 493.652 2.231 40 10 biogenic,in-vitro JECBRO CN(C)c1ccc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCc5ccccc54)N3C2)cc1 ZINC000022936743 555989466 /nfs/dbraw/zinc/98/94/66/555989466.db2.gz FNFLSPXNUOWCAH-PWWKTKHKSA-N 1 0 461.610 2.153 40 10 biogenic,in-vitro JECBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)CC1 ZINC000225311174 569989674 /nfs/dbraw/zinc/98/96/74/569989674.db2.gz HRJVNAXOXYNVFH-UHFFFAOYSA-N 1 0 472.596 2.021 40 10 JECBRO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(F)cc1 ZINC000020674761 195199543 /nfs/dbraw/zinc/19/95/43/195199543.db2.gz WABYOOLKUVCBPS-RTWAWAEBSA-N 1 0 454.502 2.363 40 10 JECBRO CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCc4ccccc42)[N@@H+]3C)cc1 ZINC000022920894 555974702 /nfs/dbraw/zinc/97/47/02/555974702.db2.gz YOLGUBGGAMTWAT-RELGLDOUSA-N 1 0 475.637 2.495 40 10 biogenic,in-vitro JECBRO NC(=O)C1CC[NH+](CC(=O)N/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC1 ZINC000100431475 569760892 /nfs/dbraw/zinc/76/08/92/569760892.db2.gz IGDKJPUJYWHUIB-JXAWBTAJSA-N 1 0 488.573 2.245 40 10 JECBRO COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NCCN2CC[NH2+]CC2)cc1 ZINC000104191068 569842746 /nfs/dbraw/zinc/84/27/46/569842746.db2.gz REGLOUKRDNEBGW-XLNRJJMWSA-N 1 0 464.526 2.123 40 10 JECBRO C[C@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000223345371 569908077 /nfs/dbraw/zinc/90/80/77/569908077.db2.gz HBTADEVKJYDCSN-MRXNPFEDSA-N 1 0 466.554 2.188 40 10 JECBRO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000225540809 570004008 /nfs/dbraw/zinc/00/40/08/570004008.db2.gz PIIIHASBIROARF-FQEVSTJZSA-N 1 0 474.602 2.295 40 10 JECBRO