smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)N2CCCCC2)cc1 ZINC000002242448 556759709 /nfs/dbraw/zinc/75/97/09/556759709.db2.gz QMTLNFNTCKJVJE-RNXOBYDBSA-N 1 1 427.633 4.213 40 10 IICBMO CCN1CCc2cc(C[N@H+]3CCC[C@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc21 ZINC000257253979 568690493 /nfs/dbraw/zinc/69/04/93/568690493.db2.gz KBBDGLCXAVVBLB-QFIPXVFZSA-N 1 1 435.616 4.188 40 10 IICBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2cc3c(cc2Cl)OCO3)cc1 ZINC000013991175 557400203 /nfs/dbraw/zinc/40/02/03/557400203.db2.gz OKOHHHDQQHQWRR-UHFFFAOYSA-N 1 1 426.948 4.424 40 10 IICBMO O=C1CCCC[C@]2(C[N@@H+](Cc3ccc(N4CCCCC4)cc3F)C[C@H]2c2ccccn2)N1 ZINC000019402270 556753919 /nfs/dbraw/zinc/75/39/19/556753919.db2.gz KLLFWGNBMISBAG-BKMJKUGQSA-N 1 1 436.575 4.239 40 10 IICBMO Cc1cccnc1Nc1cccc([C@@H]2CCC[N@H+](Cc3ccc(N(C)CCO)cc3)C2)n1 ZINC000072376059 556953749 /nfs/dbraw/zinc/95/37/49/556953749.db2.gz RFXWSLSPTAFBQY-JOCHJYFZSA-N 1 1 431.584 4.337 40 10 IICBMO COc1cccc(-c2nc3c(s2)C[N@H+](Cc2ccc(N4CCOCC4)c(F)c2)CC3)c1 ZINC000072392029 556963028 /nfs/dbraw/zinc/96/30/28/556963028.db2.gz UBPSSTKBNPITKH-UHFFFAOYSA-N 1 1 439.556 4.353 40 10 IICBMO COc1cccc(-c2nc3c(s2)C[N@@H+](Cc2ccc(N4CCOCC4)c(F)c2)CC3)c1 ZINC000072392029 556963031 /nfs/dbraw/zinc/96/30/31/556963031.db2.gz UBPSSTKBNPITKH-UHFFFAOYSA-N 1 1 439.556 4.353 40 10 IICBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc1 ZINC000016009688 557468968 /nfs/dbraw/zinc/46/89/68/557468968.db2.gz FYROFDDOQGUHHL-DMTNHVFBSA-N 1 1 439.600 4.110 40 10 IICBMO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000015674150 560230905 /nfs/dbraw/zinc/23/09/05/560230905.db2.gz XBZOHASLKVUNOC-MOPGFXCFSA-N 1 1 432.446 4.129 40 10 biogenic,in-vitro IICBMO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000015674150 560230906 /nfs/dbraw/zinc/23/09/06/560230906.db2.gz XBZOHASLKVUNOC-MOPGFXCFSA-N 1 1 432.446 4.129 40 10 biogenic,in-vitro IICBMO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015674246 560230938 /nfs/dbraw/zinc/23/09/38/560230938.db2.gz SPEZHHAOXASHMC-MJGOQNOKSA-N 1 1 448.445 4.009 40 10 biogenic,in-vitro IICBMO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015674246 560230939 /nfs/dbraw/zinc/23/09/39/560230939.db2.gz SPEZHHAOXASHMC-MJGOQNOKSA-N 1 1 448.445 4.009 40 10 biogenic,in-vitro IICBMO CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2C[N@H+](Cc3ccccc3O)C[C@H]21 ZINC000514289167 556625447 /nfs/dbraw/zinc/62/54/47/556625447.db2.gz FQMQTMUPTNHBPF-QPPBQGQZSA-N 1 1 436.458 4.055 40 10 biogenic,in-vitro IICBMO CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)N2CCCCC2)cc1 ZINC000004301895 557534796 /nfs/dbraw/zinc/53/47/96/557534796.db2.gz QMTLNFNTCKJVJE-AFESJLNVSA-N 1 1 427.633 4.213 40 10 IICBMO COc1ccc(C[N@H+](Cc2ccncc2)Cc2ccc(N3CCOCC3)cc2)c(OC)c1 ZINC000013989842 132355742 /nfs/dbraw/zinc/35/57/42/132355742.db2.gz IGZMFKZYQVVWLE-UHFFFAOYSA-N 1 1 433.552 4.138 40 10 IICBMO COc1ccc(C[N@@H+](Cc2ccncc2)Cc2ccc(N3CCOCC3)cc2)c(OC)c1 ZINC000013989842 132355743 /nfs/dbraw/zinc/35/57/43/132355743.db2.gz IGZMFKZYQVVWLE-UHFFFAOYSA-N 1 1 433.552 4.138 40 10 IICBMO C[C@@]1(O)CC[N@@H+](Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000604383108 557237407 /nfs/dbraw/zinc/23/74/07/557237407.db2.gz JGEWTHYRNNQJIV-KYPHJKQUSA-N 1 1 434.511 4.028 40 10 biogenic,in-vitro IICBMO CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc(O)c(C[NH+]3CCCCC3)c2)CC1 ZINC000019021084 556693621 /nfs/dbraw/zinc/69/36/21/556693621.db2.gz VHLXPWOUVDJXBC-UHFFFAOYSA-N 1 1 439.575 4.145 40 10 IICBMO Cc1c(C[N@H+]2C[C@@H](c3ccccn3)[C@]3(C2)CCCCC(=O)N3)ccc(N2CCCC2)c1C ZINC000019577408 556815515 /nfs/dbraw/zinc/81/55/15/556815515.db2.gz FBLLDCPFIOCFPH-WNCULLNHSA-N 1 1 432.612 4.327 40 10 IICBMO O=C(c1coc2ccc(O)c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c12)c1ccccc1 ZINC000257199116 568921887 /nfs/dbraw/zinc/92/18/87/568921887.db2.gz TUYDETQIFLBEGM-PKOBYXMFSA-N 1 1 440.499 4.150 40 10 IICBMO O=C(c1coc2ccc(O)c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c12)c1ccccc1 ZINC000257199116 568921888 /nfs/dbraw/zinc/92/18/88/568921888.db2.gz TUYDETQIFLBEGM-PKOBYXMFSA-N 1 1 440.499 4.150 40 10 IICBMO CNC(=O)CCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000000608277 557656158 /nfs/dbraw/zinc/65/61/58/557656158.db2.gz WXFFTUKVTRHPLQ-SWNXQHNESA-N 1 1 442.028 4.380 40 10 in-man IICBMO COc1ccc(C[N@H+](Cc2ccncc2)Cc2ccc(N3CCOCC3)cc2OC)cc1 ZINC000013570273 132350653 /nfs/dbraw/zinc/35/06/53/132350653.db2.gz LWECKJYBGOTYAC-UHFFFAOYSA-N 1 1 433.552 4.138 40 10 IICBMO COc1ccc(C[N@@H+](Cc2ccncc2)Cc2ccc(N3CCOCC3)cc2OC)cc1 ZINC000013570273 132350654 /nfs/dbraw/zinc/35/06/54/132350654.db2.gz LWECKJYBGOTYAC-UHFFFAOYSA-N 1 1 433.552 4.138 40 10 IICBMO Cc1cccnc1Nc1cccc([C@H]2CCC[N@H+](Cc3ccc(N(C)CCO)cc3)C2)n1 ZINC000072376060 556953833 /nfs/dbraw/zinc/95/38/33/556953833.db2.gz RFXWSLSPTAFBQY-QFIPXVFZSA-N 1 1 431.584 4.337 40 10 IICBMO CCCN1CC[N@@H+](Cc2ccccc2O)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000585183657 557139685 /nfs/dbraw/zinc/13/96/85/557139685.db2.gz ZWSUKDPLAYFJBY-DEOSSOPVSA-N 1 1 429.564 4.367 40 10 IICBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/C(=O)NN(c4ccccc4)C3=O)c2C)cc1 ZINC000107554514 569260537 /nfs/dbraw/zinc/26/05/37/569260537.db2.gz VUJMNCIGWCQWQT-ULJHMMPZSA-N 1 1 428.536 4.402 40 10 IICBMO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4c(F)cccc4Cl)CC3)CC2)cc1 ZINC000009063683 569219922 /nfs/dbraw/zinc/21/99/22/569219922.db2.gz FNIWKIVEFWLILJ-UHFFFAOYSA-N 1 1 445.966 4.049 40 10 IICBMO Cc1ccc2occ(C[N@H+](CCCn3ccnc3)Cc3ccc(N(C)C)cc3)c(=O)c2c1 ZINC000013991162 557400232 /nfs/dbraw/zinc/40/02/32/557400232.db2.gz MSALVUZBOPMDTG-UHFFFAOYSA-N 1 1 430.552 4.456 40 10 IICBMO CCCN1CC[N@@H+](Cc2ccccc2O)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000585183658 557139643 /nfs/dbraw/zinc/13/96/43/557139643.db2.gz ZWSUKDPLAYFJBY-XMMPIXPASA-N 1 1 429.564 4.367 40 10 IICBMO CCCN1CC[N@@H+](Cc2ccccc2O)C[C@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000257275893 568700290 /nfs/dbraw/zinc/70/02/90/568700290.db2.gz NRKMUNHGWBMWAL-DEOSSOPVSA-N 1 1 429.564 4.367 40 10 IICBMO CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)NCc2ccco2)cc1 ZINC000016009686 557469019 /nfs/dbraw/zinc/46/90/19/557469019.db2.gz FYROFDDOQGUHHL-AYRHNUGRSA-N 1 1 439.600 4.110 40 10 IICBMO Cc1cc(C[N@@H+](CCCN2CCOCC2)Cc2cccnc2)c(C)n1-c1ccccc1F ZINC000019567574 556807859 /nfs/dbraw/zinc/80/78/59/556807859.db2.gz JRPKXAQGBUTLSV-UHFFFAOYSA-N 1 1 436.575 4.353 40 10 IICBMO C[C@@]1(O)CC[N@@H+](Cc2ccccc2O)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000604383084 557237448 /nfs/dbraw/zinc/23/74/48/557237448.db2.gz GYIONMZTLLZEIS-WPFOTENUSA-N 1 1 440.540 4.089 40 10 biogenic,in-vitro IICBMO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)CC2)cc1 ZINC000225578134 557746132 /nfs/dbraw/zinc/74/61/32/557746132.db2.gz MZKGVQPIKUAAMX-UHFFFAOYSA-N 1 1 445.966 4.049 40 10 IICBMO CCCN1CC[N@@H+](Cc2ccccc2O)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000257275894 568700355 /nfs/dbraw/zinc/70/03/55/568700355.db2.gz NRKMUNHGWBMWAL-XMMPIXPASA-N 1 1 429.564 4.367 40 10 IICBMO O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000013672554 132352993 /nfs/dbraw/zinc/35/29/93/132352993.db2.gz VPDOSFSGLQYKGI-UHFFFAOYSA-N 1 1 441.575 4.012 40 10 IICBMO CNC(=O)CCN1CC[NH+](CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000031623387 568614840 /nfs/dbraw/zinc/61/48/40/568614840.db2.gz WXFFTUKVTRHPLQ-KPSZGOFPSA-N 1 1 442.028 4.380 40 10 IICBMO CCN1CCc2cc(C[N@H+]3CCC[C@@H](c4n[nH]cc4C(=O)N4CCCCCC4)C3)ccc21 ZINC000257253978 568690391 /nfs/dbraw/zinc/69/03/91/568690391.db2.gz KBBDGLCXAVVBLB-JOCHJYFZSA-N 1 1 435.616 4.188 40 10 IICBMO