smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccccc3O)C2)n1 ZINC000011881572 555849982 /nfs/dbraw/zinc/84/99/82/555849982.db2.gz FNCHSYAWOLRCHC-RTWAWAEBSA-N 0 3 455.628 2.698 50 10 JFCAHN COc1cccc(C[C@@]2(C3CC[NH+](Cc4cccc(OC)c4[O-])CC3)NC(=O)N(C)C2=O)c1 ZINC000011995344 555878227 /nfs/dbraw/zinc/87/82/27/555878227.db2.gz LMLNLTQFZBIOAI-VWLOTQADSA-N 0 3 453.539 2.785 50 10 JFCAHN COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(N4CCCC4)cc2)CC3)o1 ZINC000011790795 555826904 /nfs/dbraw/zinc/82/69/04/555826904.db2.gz ZTWFQDGNHHQTLP-UHFFFAOYSA-N 0 3 464.570 2.606 50 10 JFCAHN CCOc1cccc(CN2CCc3nnc(CNC(=O)c4c(F)cccc4F)n3CC2)c1O ZINC000019837107 555507086 /nfs/dbraw/zinc/50/70/86/555507086.db2.gz NSCYSLWYNXFUCF-UHFFFAOYSA-N 0 3 457.481 2.649 50 10 JFCAHN CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C(=O)NCc3ccc4c(c3)CCCN4C)c(=O)[nH]2)C1 ZINC000011912658 555861657 /nfs/dbraw/zinc/86/16/57/555861657.db2.gz MNLVLKRFEWTLTH-JOCHJYFZSA-N 0 3 493.652 2.768 50 10 JFCAHN COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc4c(c2)CCCN4C)CC3)cc1 ZINC000299769640 570175639 /nfs/dbraw/zinc/17/56/39/570175639.db2.gz SSNTXLDVMCHXFW-UHFFFAOYSA-N 0 3 474.609 2.700 50 10 JFCAHN CCCOc1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000009763815 555489401 /nfs/dbraw/zinc/48/94/01/555489401.db2.gz BSOHGMVTARHCHA-RUZDIDTESA-N 0 3 480.609 2.918 50 10 JFCAHN COc1cccc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O ZINC000012190245 555937150 /nfs/dbraw/zinc/93/71/50/555937150.db2.gz RFHAFSYRXRUACW-FQEVSTJZSA-N 0 3 464.570 2.963 50 10 JFCAHN O=C1c2ccccc2C(=O)C2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)C(Cl)=C12 ZINC000101349129 569794005 /nfs/dbraw/zinc/79/40/05/569794005.db2.gz XCYXJSNBCYENDD-RHSMWYFYSA-N 0 3 469.862 2.965 50 10 JFCAHN CCOc1cccc(CN2CCc3nnc([C@@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1O ZINC000015003017 555848313 /nfs/dbraw/zinc/84/83/13/555848313.db2.gz OTRLYJDHJSHVCN-QFIPXVFZSA-N 0 3 464.570 2.963 50 10 JFCAHN CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(C(=O)NCc3ccc4c(c3)CCCN4C)c(=O)[nH]2)C1 ZINC000011912659 555861759 /nfs/dbraw/zinc/86/17/59/555861759.db2.gz MNLVLKRFEWTLTH-QFIPXVFZSA-N 0 3 493.652 2.768 50 10 JFCAHN O=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011786299 555819315 /nfs/dbraw/zinc/81/93/15/555819315.db2.gz YHBUMEQQYACSFY-UHFFFAOYSA-N 0 3 474.609 2.674 50 10 JFCAHN COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(N4CCCC4)cc2)CC3)cc1 ZINC000012247942 523703376 /nfs/dbraw/zinc/70/33/76/523703376.db2.gz ARDZQBIRGITTDB-UHFFFAOYSA-N 0 3 474.609 2.918 50 10 JFCAHN C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012248088 524914754 /nfs/dbraw/zinc/91/47/54/524914754.db2.gz NLOVSNWSKXRESJ-IBGZPJMESA-N 0 3 452.603 2.540 50 10 JFCAHN C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012248087 525071409 /nfs/dbraw/zinc/07/14/09/525071409.db2.gz NLOVSNWSKXRESJ-LJQANCHMSA-N 0 3 452.603 2.540 50 10 JFCAHN COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1cccc(OC)c1[O-])CC2 ZINC000014534821 555823709 /nfs/dbraw/zinc/82/37/09/555823709.db2.gz MUYSRYSGMHTEPX-UHFFFAOYSA-N 0 3 483.565 2.855 50 10 JFCAHN O=C1c2ccccc2C(=O)C2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)C(Cl)=C12 ZINC000101349131 569794026 /nfs/dbraw/zinc/79/40/26/569794026.db2.gz XCYXJSNBCYENDD-WMLDXEAASA-N 0 3 469.862 2.965 50 10 JFCAHN COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(OC)ccc3O)CC2)C1=O ZINC000014532120 555819581 /nfs/dbraw/zinc/81/95/81/555819581.db2.gz WHFCIPKJKYGJNR-UHFFFAOYSA-N 0 3 453.539 2.846 50 10 JFCAHN COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3cc(OC)ccc3[O-])CC2)C1=O ZINC000014532120 555819583 /nfs/dbraw/zinc/81/95/83/555819583.db2.gz WHFCIPKJKYGJNR-UHFFFAOYSA-N 0 3 453.539 2.846 50 10 JFCAHN COC(=O)c1cc2ccccc2c(CN2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1O ZINC000040061173 569815295 /nfs/dbraw/zinc/81/52/95/569815295.db2.gz GKDUDXGFHOKVHE-UHFFFAOYSA-N 0 3 458.518 2.658 50 10 JFCAHN COC(=O)c1cc2ccccc2c(C[NH+]2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1[O-] ZINC000040061173 569815297 /nfs/dbraw/zinc/81/52/97/569815297.db2.gz GKDUDXGFHOKVHE-UHFFFAOYSA-N 0 3 458.518 2.658 50 10 JFCAHN CCOc1cccc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c1O ZINC000020598483 555840567 /nfs/dbraw/zinc/84/05/67/555840567.db2.gz XPHGGMAWIPWHEI-GOSISDBHSA-N 0 3 465.554 2.697 50 10 JFCAHN CCN(CC)c1ccc(CN2CCc3nnc(CNC(=O)c4ccc(COC)o4)n3CC2)cc1 ZINC000023339436 556047714 /nfs/dbraw/zinc/04/77/14/556047714.db2.gz HARKBTOAAMKZAF-UHFFFAOYSA-N 0 3 466.586 2.852 50 10 JFCAHN O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012218726 527230410 /nfs/dbraw/zinc/23/04/10/527230410.db2.gz ZZJHMZXMOVRSHU-UHFFFAOYSA-N 0 3 476.600 2.977 50 10 JFCAHN CCCOc1ccc(N2C(=O)C[C@H](NCCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000095241504 569722206 /nfs/dbraw/zinc/72/22/06/569722206.db2.gz BSOHGMVTARHCHA-VWLOTQADSA-N 0 3 480.609 2.918 50 10 JFCAHN O=C1c2ccccc2C(=O)C2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)C(Cl)=C12 ZINC000101349133 569794018 /nfs/dbraw/zinc/79/40/18/569794018.db2.gz XCYXJSNBCYENDD-PBHICJAKSA-N 0 3 469.862 2.965 50 10 JFCAHN COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CC[NH+](Cc3ccccc3[O-])CC2)C1=O ZINC000014982743 523805251 /nfs/dbraw/zinc/80/52/51/523805251.db2.gz ZFDSKYPPYFITMC-RUZDIDTESA-N 0 3 455.530 2.923 50 10 JFCAHN CCN1CCN(c2ccc(NC(=O)CN(C)Cc3ccc(N4CCOCC4)cc3)cc2)CC1 ZINC000008779737 554677063 /nfs/dbraw/zinc/67/70/63/554677063.db2.gz AYCKMVLHFSKCBM-UHFFFAOYSA-N 0 3 451.615 2.736 50 10 JFCAHN COc1cccc(C[NH+]2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1[O-] ZINC000009763559 555489190 /nfs/dbraw/zinc/48/91/90/555489190.db2.gz WLXASAPCAXOIMP-UHFFFAOYSA-N 0 3 467.566 2.686 50 10 JFCAHN COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cccc(OC)c1[O-])CC2 ZINC000014535348 555824314 /nfs/dbraw/zinc/82/43/14/555824314.db2.gz HIDYGZWNLWBLDG-UHFFFAOYSA-N 0 3 479.577 2.813 50 10 JFCAHN CCOc1cccc(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)c1O ZINC000015003020 555848259 /nfs/dbraw/zinc/84/82/59/555848259.db2.gz OTRLYJDHJSHVCN-JOCHJYFZSA-N 0 3 464.570 2.963 50 10 JFCAHN COc1ccc(O)c(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1 ZINC000014981428 524745485 /nfs/dbraw/zinc/74/54/85/524745485.db2.gz VXLWCSBGZLYENO-NRFANRHFSA-N 0 3 464.570 2.963 50 10 JFCAHN COc1ccc(O)c(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1 ZINC000014981426 524745960 /nfs/dbraw/zinc/74/59/60/524745960.db2.gz VXLWCSBGZLYENO-OAQYLSRUSA-N 0 3 464.570 2.963 50 10 JFCAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCN2C ZINC000008963930 554838217 /nfs/dbraw/zinc/83/82/17/554838217.db2.gz MXEUKPFIEOQOJM-IBGZPJMESA-N 0 3 450.461 2.935 50 10 JFCAHN COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CC[NH+](Cc3ccccc3[O-])CC2)C1=O ZINC000014982741 523804027 /nfs/dbraw/zinc/80/40/27/523804027.db2.gz ZFDSKYPPYFITMC-VWLOTQADSA-N 0 3 455.530 2.923 50 10 JFCAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCN2C ZINC000008963929 554838235 /nfs/dbraw/zinc/83/82/35/554838235.db2.gz MXEUKPFIEOQOJM-LJQANCHMSA-N 0 3 450.461 2.935 50 10 JFCAHN NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(N4CCCC4)cc3)CC2)C1=O ZINC000014538555 555827958 /nfs/dbraw/zinc/82/79/58/555827958.db2.gz FFIMSBDLUMDCAI-UHFFFAOYSA-N 0 3 489.620 2.614 50 10 JFCAHN O=C1c2ccccc2C(=O)C2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)C(Cl)=C12 ZINC000101349136 569793975 /nfs/dbraw/zinc/79/39/75/569793975.db2.gz XCYXJSNBCYENDD-YOEHRIQHSA-N 0 3 469.862 2.965 50 10 JFCAHN CN(C)c1ccc(/C=C/CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1 ZINC000014536083 555825049 /nfs/dbraw/zinc/82/50/49/555825049.db2.gz WBSVRZTXWIOYEU-RMKNXTFCSA-N 0 3 489.620 2.593 50 10 JFCAHN CCOc1cccc(CN2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c1O ZINC000020598484 555840532 /nfs/dbraw/zinc/84/05/32/555840532.db2.gz XPHGGMAWIPWHEI-SFHVURJKSA-N 0 3 465.554 2.697 50 10 JFCAHN COc1cccc(C[C@]2(C3CC[NH+](Cc4cccc(OC)c4[O-])CC3)NC(=O)N(C)C2=O)c1 ZINC000011995345 555878156 /nfs/dbraw/zinc/87/81/56/555878156.db2.gz LMLNLTQFZBIOAI-RUZDIDTESA-N 0 3 453.539 2.785 50 10 JFCAHN COc1cccc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4cccnc4)n3CC2)c1O ZINC000012190244 555937041 /nfs/dbraw/zinc/93/70/41/555937041.db2.gz RFHAFSYRXRUACW-HXUWFJFHSA-N 0 3 464.570 2.963 50 10 JFCAHN CCCN1CCCc2cc(CN3CCc4nnc(CCNC(=O)C5CCOCC5)n4CC3)ccc21 ZINC000023338894 556047751 /nfs/dbraw/zinc/04/77/51/556047751.db2.gz KXLPPKFWECMZAS-UHFFFAOYSA-N 0 3 480.657 2.584 50 10 JFCAHN