smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[C@@H]([NH+]2CCOCC2)CN1C(=O)NCc1ncn(C)n1 ZINC000329243674 416157694 /nfs/dbraw/zinc/15/76/94/416157694.db2.gz TVISLKJMMAMZMA-VXGBXAGGSA-N 1 2 308.386 0.024 40 30 DCEBLO O=C1O[C@@H](C[NH+]2CCOCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000031261645 395706148 /nfs/dbraw/zinc/70/61/48/395706148.db2.gz YVQVOQKFMFRVGR-ODYDIQAQSA-N 1 2 324.293 0.675 40 30 in-man DCEBLO C#CCC(C)(C)OC[C@H](O)C[NH+]1CCN(C(=O)OCC)CC1 ZINC000028295209 518247425 /nfs/dbraw/zinc/24/74/25/518247425.db2.gz WJWOTRSGLRPQGJ-CQSZACIVSA-N 1 2 312.410 0.940 40 30 DCEBLO C=CCN1CC[N@@H+](C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O ZINC000096230082 415578649 /nfs/dbraw/zinc/57/86/49/415578649.db2.gz SAUWSMUZUQOJQJ-UHFFFAOYSA-N 1 2 317.437 0.715 40 30 DCEBLO C=CCN1CC[N@H+](C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O ZINC000096230082 415578666 /nfs/dbraw/zinc/57/86/66/415578666.db2.gz SAUWSMUZUQOJQJ-UHFFFAOYSA-N 1 2 317.437 0.715 40 30 DCEBLO NC(=S)N/[NH+]=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004596805 283396430 /nfs/dbraw/zinc/39/64/30/283396430.db2.gz IJVZMWNRTNZAJE-RIYZIHGNSA-N 1 2 309.351 0.599 40 30 DCEBLO N#CC1C(=O)NC(N2CCN(C=O)CC2)=[NH+]C12CCCCC2 ZINC000014163003 395689281 /nfs/dbraw/zinc/68/92/81/395689281.db2.gz MVNJWDBAAMSOQH-LBPRGKRZSA-N 1 2 303.366 0.089 40 30 DCEBLO C[NH+]1CCN(c2nn(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 ZINC000256048844 396033513 /nfs/dbraw/zinc/03/35/13/396033513.db2.gz WOXDJWWGQYXMQV-UHFFFAOYSA-N 1 2 313.321 0.799 40 30 DCEBLO CCc1nnc(N[NH+]=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)n1N ZINC000408720713 417167279 /nfs/dbraw/zinc/16/72/79/417167279.db2.gz XKWBQUQYCLQBQU-OVCLIPMQSA-N 1 2 318.341 0.975 40 30 DCEBLO NS(=O)(=O)c1ccc(N[NH2+]C=C2Cn3cccc3C2=O)cc1 ZINC000072414130 191155126 /nfs/dbraw/zinc/15/51/26/191155126.db2.gz DBARSHSHRIMWSO-NTMALXAHSA-N 1 2 318.358 0.832 40 30 DCEBLO COc1ccc(C=[NH+][N-]n2cncn2)cc1C[NH+]1CCOCC1 ZINC000020258542 523449009 /nfs/dbraw/zinc/44/90/09/523449009.db2.gz VQNMPGUBEOWMOT-RQZCQDPDSA-N 1 2 316.365 0.697 40 30 DCEBLO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O ZINC000146104219 395964329 /nfs/dbraw/zinc/96/43/29/395964329.db2.gz AGTKNFGJZOCVMS-NSHDSACASA-N 1 2 301.302 0.645 40 30 DCEBLO N#CC1C(=O)NC(N2CCN(C=O)CC2)=[NH+]C12CCCCCC2 ZINC000010385594 395686050 /nfs/dbraw/zinc/68/60/50/395686050.db2.gz XUKYCDPWBKTXMW-ZDUSSCGKSA-N 1 2 317.393 0.479 40 30 DCEBLO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)cc1 ZINC000025183616 395693201 /nfs/dbraw/zinc/69/32/01/395693201.db2.gz ZBELVKZMGZHWGN-UHFFFAOYSA-N 1 2 312.377 0.562 40 30 DCEBLO Cc1ccccc1-n1nc(C#N)c(N2CC[NH+](CCO)CC2)n1 ZINC000256045967 396033528 /nfs/dbraw/zinc/03/35/28/396033528.db2.gz BZTWYFSIVMNWOM-UHFFFAOYSA-N 1 2 312.377 0.562 40 30 DCEBLO C[NH+]1CCN(c2oc(CCN3CCOCC3)nc2C#N)CC1 ZINC000036625727 395723876 /nfs/dbraw/zinc/72/38/76/395723876.db2.gz ZLXPMJJUJSLTOV-UHFFFAOYSA-N 1 2 305.382 0.173 40 30 DCEBLO O=[N+]1C2CCC/C(=N/O)[C@@]2(O)[C@@H]2CCCC[C@]21N1CCOCC1 ZINC000019325424 182115904 /nfs/dbraw/zinc/11/59/04/182115904.db2.gz RVDDMZVJRQNLED-GOSCYGPLSA-N 1 2 323.393 0.915 40 30 DCEBLO Oc1ccc(/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000020786202 182247454 /nfs/dbraw/zinc/24/74/54/182247454.db2.gz SUIFKXSPNQWBHR-LFIBNONCSA-N 1 2 308.407 0.522 40 30 DCEBLO N#Cc1nn(-c2ccccc2F)nc1N1CC[NH+](CCO)CC1 ZINC000256048684 396033617 /nfs/dbraw/zinc/03/36/17/396033617.db2.gz VMPLKRCVBGMDGY-UHFFFAOYSA-N 1 2 316.340 0.392 40 30 DCEBLO C[NH+]1CCN(c2nn(-c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 ZINC000256047994 396033684 /nfs/dbraw/zinc/03/36/84/396033684.db2.gz PYFSBFHVYXLWRP-UHFFFAOYSA-N 1 2 313.321 0.799 40 30 DCEBLO C[N@@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccc[nH]1)CC2 ZINC000096077163 290038558 /nfs/dbraw/zinc/03/85/58/290038558.db2.gz ZSLIPJHVJGEPKL-UHFFFAOYSA-N 1 2 315.377 0.287 40 30 DCEBLO C[N@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccc[nH]1)CC2 ZINC000096077163 290038561 /nfs/dbraw/zinc/03/85/61/290038561.db2.gz ZSLIPJHVJGEPKL-UHFFFAOYSA-N 1 2 315.377 0.287 40 30 DCEBLO N#CC1C(=O)NC(N2CCN(C=O)CC2)=[NH+]C12CCCCC2 ZINC000014163000 395689279 /nfs/dbraw/zinc/68/92/79/395689279.db2.gz MVNJWDBAAMSOQH-GFCCVEGCSA-N 1 2 303.366 0.089 40 30 DCEBLO O=C1O[C@H](C[NH+]2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 ZINC000254518542 416334760 /nfs/dbraw/zinc/33/47/60/416334760.db2.gz YVQVOQKFMFRVGR-LLVKDONJSA-N 1 2 324.293 0.675 40 30 DCEBLO Cc1c(C#N)c(=O)n(CCO)c(O)c1C[N@H+]1CCC[C@@H](C)C1 ZINC000004559474 181124522 /nfs/dbraw/zinc/12/45/22/181124522.db2.gz ILHJYAGLGNWFIG-LLVKDONJSA-N 1 2 305.378 0.958 40 30 DCEBLO Cc1c(C#N)c(=O)n(CCO)c(O)c1C[N@@H+]1CCC[C@@H](C)C1 ZINC000004559474 181124524 /nfs/dbraw/zinc/12/45/24/181124524.db2.gz ILHJYAGLGNWFIG-LLVKDONJSA-N 1 2 305.378 0.958 40 30 DCEBLO Cc1cccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)c1 ZINC000256048923 396033582 /nfs/dbraw/zinc/03/35/82/396033582.db2.gz XBJPOXGZRJDTML-UHFFFAOYSA-N 1 2 312.377 0.562 40 30 DCEBLO CN(C)c1ccc(C=[NH+]NC(=N)c2nonc2N)cc1[N+](=O)[O-] ZINC000008424544 415144822 /nfs/dbraw/zinc/14/48/22/415144822.db2.gz NFQVTPKTRPIAOX-GIDUJCDVSA-N 1 2 318.297 0.365 40 30 DCEBLO O=[N+]1C2CCC/C(=N\O)[C@@]2(O)[C@@H]2CCCC[C@]21N1CCOCC1 ZINC000100342321 415592312 /nfs/dbraw/zinc/59/23/12/415592312.db2.gz RVDDMZVJRQNLED-XMSIQLNJSA-N 1 2 323.393 0.915 40 30 DCEBLO C[N@@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccco1)CC2 ZINC000096230117 395750317 /nfs/dbraw/zinc/75/03/17/395750317.db2.gz GWHHENALRYWOKX-UHFFFAOYSA-N 1 2 316.361 0.552 40 30 DCEBLO C[N@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccco1)CC2 ZINC000096230117 395750319 /nfs/dbraw/zinc/75/03/19/395750319.db2.gz GWHHENALRYWOKX-UHFFFAOYSA-N 1 2 316.361 0.552 40 30 DCEBLO C#CC[NH+]1CCN(C(=S)N/N=C(/C)c2ccccn2)CC1 ZINC000033488826 395716962 /nfs/dbraw/zinc/71/69/62/395716962.db2.gz OGHLKBYOYCGJPR-LGMDPLHJSA-N 1 2 301.419 0.931 40 30 DCEBLO O=C(NCc1cn2ccccc2[nH+]1)N[C@@H]1CCCS(=O)(=O)C1 ZINC000329773495 416191257 /nfs/dbraw/zinc/19/12/57/416191257.db2.gz IAUOGDHXYIEVLM-LLVKDONJSA-N 1 2 322.390 0.915 40 30 DCEBLO C[N@@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccoc1)CC2 ZINC000096050089 290038743 /nfs/dbraw/zinc/03/87/43/290038743.db2.gz ZLKDNVVVPPCWEW-UHFFFAOYSA-N 1 2 316.361 0.552 40 30 DCEBLO C[N@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccoc1)CC2 ZINC000096050089 290038745 /nfs/dbraw/zinc/03/87/45/290038745.db2.gz ZLKDNVVVPPCWEW-UHFFFAOYSA-N 1 2 316.361 0.552 40 30 DCEBLO CCc1nnc(N[NH+]=Cc2ccc(N3CCOCC3)cc2)n1N ZINC000015228192 545642161 /nfs/dbraw/zinc/64/21/61/545642161.db2.gz SFZFRASXFWVXQD-GZTJUZNOSA-N 1 2 315.381 0.837 40 30 DCEBLO C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCN(C(=O)OCC)CC1 ZINC000028295211 518246739 /nfs/dbraw/zinc/24/67/39/518246739.db2.gz WJWOTRSGLRPQGJ-AWEZNQCLSA-N 1 2 312.410 0.940 40 30 DCEBLO Cc1c(C#N)c(=O)n(CCO)c(O)c1C[N@H+]1CCC[C@H](C)C1 ZINC000004559473 181124727 /nfs/dbraw/zinc/12/47/27/181124727.db2.gz ILHJYAGLGNWFIG-NSHDSACASA-N 1 2 305.378 0.958 40 30 DCEBLO Cc1c(C#N)c(=O)n(CCO)c(O)c1C[N@@H+]1CCC[C@H](C)C1 ZINC000004559473 181124728 /nfs/dbraw/zinc/12/47/28/181124728.db2.gz ILHJYAGLGNWFIG-NSHDSACASA-N 1 2 305.378 0.958 40 30 DCEBLO C=CCNC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022586494 518890847 /nfs/dbraw/zinc/89/08/47/518890847.db2.gz NFAFGEOEIHLLRN-UHFFFAOYSA-N 1 2 317.389 0.835 40 30 DCEBLO C=CCNC(=O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022586494 518890851 /nfs/dbraw/zinc/89/08/51/518890851.db2.gz NFAFGEOEIHLLRN-UHFFFAOYSA-N 1 2 317.389 0.835 40 30 DCEBLO Cc1nnc(N[NH+]=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)n1N ZINC000408720766 417166700 /nfs/dbraw/zinc/16/67/00/417166700.db2.gz ZCHUBTZODLALOR-VGOFMYFVSA-N 1 2 304.314 0.721 40 30 DCEBLO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3ccno3)CC2)C1=O ZINC000096077148 415576358 /nfs/dbraw/zinc/57/63/58/415576358.db2.gz UAJMZKADXXTITN-UHFFFAOYSA-N 1 2 318.377 0.609 40 30 DCEBLO C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3ccno3)CC2)C1=O ZINC000096077148 415576365 /nfs/dbraw/zinc/57/63/65/415576365.db2.gz UAJMZKADXXTITN-UHFFFAOYSA-N 1 2 318.377 0.609 40 30 DCEBLO O=[N+]1C2CCC/C(=N\O)[C@@]2(O)[C@H]2CCCC[C@@]21N1CCOCC1 ZINC000019324332 182115733 /nfs/dbraw/zinc/11/57/33/182115733.db2.gz RVDDMZVJRQNLED-SKVXQBRASA-N 1 2 323.393 0.915 40 30 DCEBLO C=CCN1CC2(CC[NH+](Cc3nccn3C)CC2)OCC1=O ZINC000096201364 415575765 /nfs/dbraw/zinc/57/57/65/415575765.db2.gz HPDFOJYHKTXXAD-UHFFFAOYSA-N 1 2 304.394 0.800 40 30 DCEBLO O=[N+]1C2CCC/C(=N\O)[C@@]2(O)[C@H]2CCCC[C@]21N1CCOCC1 ZINC000100342331 415591996 /nfs/dbraw/zinc/59/19/96/415591996.db2.gz RVDDMZVJRQNLED-KVWUKTOTSA-N 1 2 323.393 0.915 40 30 DCEBLO N#Cc1nn(-c2ccc(F)cc2)nc1N1CC[NH+](CCO)CC1 ZINC000256048596 396033662 /nfs/dbraw/zinc/03/36/62/396033662.db2.gz USHDHCZOLVVRGQ-UHFFFAOYSA-N 1 2 316.340 0.392 40 30 DCEBLO Cc1nnc(N[NH+]=Cc2ccc(N3CCOCC3)cc2)n1N ZINC000408719949 417165658 /nfs/dbraw/zinc/16/56/58/417165658.db2.gz HUGAWIAMYQTVJP-MHWRWJLKSA-N 1 2 301.354 0.583 40 30 DCEBLO N#CC1C(=O)NC(N2CCN(C=O)CC2)=[NH+]C12CCCCCC2 ZINC000010385591 395686110 /nfs/dbraw/zinc/68/61/10/395686110.db2.gz XUKYCDPWBKTXMW-CYBMUJFWSA-N 1 2 317.393 0.479 40 30 DCEBLO O=C(NCc1cn2ccccc2[nH+]1)N[C@H]1CCCS(=O)(=O)C1 ZINC000329773497 416190313 /nfs/dbraw/zinc/19/03/13/416190313.db2.gz IAUOGDHXYIEVLM-NSHDSACASA-N 1 2 322.390 0.915 40 30 DCEBLO O=[N+]1C2CCC/C(=N/O)[C@@]2(O)[C@@H]2CCCC[C@@]21N1CCOCC1 ZINC000019324338 182115605 /nfs/dbraw/zinc/11/56/05/182115605.db2.gz RVDDMZVJRQNLED-OGSULWAOSA-N 1 2 323.393 0.915 40 30 DCEBLO O=C1O[C@H](C[NH+]2CCOCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000031261650 395706173 /nfs/dbraw/zinc/70/61/73/395706173.db2.gz YVQVOQKFMFRVGR-DKTFCQPKSA-N 1 2 324.293 0.675 40 30 in-man DCEBLO C=CC[N@H+]1CCN(C)C(=O)[C@@]12CCN(c1ncc(C)cn1)C2 ZINC000096076914 415576730 /nfs/dbraw/zinc/57/67/30/415576730.db2.gz ZHODJRGEXIWOBN-INIZCTEOSA-N 1 2 301.394 0.694 40 30 DCEBLO C=CC[N@@H+]1CCN(C)C(=O)[C@@]12CCN(c1ncc(C)cn1)C2 ZINC000096076914 415576737 /nfs/dbraw/zinc/57/67/37/415576737.db2.gz ZHODJRGEXIWOBN-INIZCTEOSA-N 1 2 301.394 0.694 40 30 DCEBLO C=CC[N@H+]1CCN(C)C(=O)[C@]12CCN(c1ncc(C)cn1)C2 ZINC000096076913 415576855 /nfs/dbraw/zinc/57/68/55/415576855.db2.gz ZHODJRGEXIWOBN-MRXNPFEDSA-N 1 2 301.394 0.694 40 30 DCEBLO C=CC[N@@H+]1CCN(C)C(=O)[C@]12CCN(c1ncc(C)cn1)C2 ZINC000096076913 415576857 /nfs/dbraw/zinc/57/68/57/415576857.db2.gz ZHODJRGEXIWOBN-MRXNPFEDSA-N 1 2 301.394 0.694 40 30 DCEBLO C[C@@H]1C[C@H]([NH+]2CCOCC2)CN1C(=O)NCc1ncn(C)n1 ZINC000329243673 288710593 /nfs/dbraw/zinc/71/05/93/288710593.db2.gz TVISLKJMMAMZMA-NEPJUHHUSA-N 1 2 308.386 0.024 40 30 DCEBLO O=[N+]1C2CCC/C(=N\O)[C@@]2(O)[C@@H]2CCCC[C@@]21N1CCOCC1 ZINC000100342325 415592327 /nfs/dbraw/zinc/59/23/27/415592327.db2.gz RVDDMZVJRQNLED-JCVCYMSGSA-N 1 2 323.393 0.915 40 30 DCEBLO C=CCOC[C@@H]1Cn2cc[nH+]c2CN(C(=O)N2CCOCC2)C1 ZINC000096187866 193568620 /nfs/dbraw/zinc/56/86/20/193568620.db2.gz CGVKSLXEUQMZAF-CQSZACIVSA-N 1 2 320.393 0.970 40 30 DCEBLO C#CC[NH+]1CCN(C(=S)N/N=C(\C)c2ccccn2)CC1 ZINC000016942072 182065022 /nfs/dbraw/zinc/06/50/22/182065022.db2.gz OGHLKBYOYCGJPR-GHRIWEEISA-N 1 2 301.419 0.931 40 30 DCEBLO C=CCn1c(O)c(CN2CC[NH+](C)CC2)c(C)c(C#N)c1=O ZINC000019681497 182136855 /nfs/dbraw/zinc/13/68/55/182136855.db2.gz KYRVISBGDLZPDG-UHFFFAOYSA-N 1 2 302.378 0.667 40 30 DCEBLO C=CCOC[C@H]1Cn2cc[nH+]c2CN(C(=O)N2CCOCC2)C1 ZINC000096187867 395747832 /nfs/dbraw/zinc/74/78/32/395747832.db2.gz CGVKSLXEUQMZAF-AWEZNQCLSA-N 1 2 320.393 0.970 40 30 DCEBLO O=C1O[C@@H](C[NH+]2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 ZINC000254518549 416334825 /nfs/dbraw/zinc/33/48/25/416334825.db2.gz YVQVOQKFMFRVGR-NSHDSACASA-N 1 2 324.293 0.675 40 30 DCEBLO CCCn1c(O)c(CN2CC[NH+](C)CC2)c(C)c(C#N)c1=O ZINC000019690866 182136865 /nfs/dbraw/zinc/13/68/65/182136865.db2.gz MNABSHHTHSCTJV-UHFFFAOYSA-N 1 2 304.394 0.891 40 30 DCEBLO C=CCN1CC[N@@H+](C)C2(CCN(S(=O)(=O)CC)CC2)C1=O ZINC000096050073 415578024 /nfs/dbraw/zinc/57/80/24/415578024.db2.gz BMXGIBHKQOYBCX-UHFFFAOYSA-N 1 2 315.439 0.131 40 30 DCEBLO C=CCN1CC[N@H+](C)C2(CCN(S(=O)(=O)CC)CC2)C1=O ZINC000096050073 415578030 /nfs/dbraw/zinc/57/80/30/415578030.db2.gz BMXGIBHKQOYBCX-UHFFFAOYSA-N 1 2 315.439 0.131 40 30 DCEBLO C[NH+]1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1 ZINC000256048374 396033506 /nfs/dbraw/zinc/03/35/06/396033506.db2.gz SNXBYRFHYJEVTQ-UHFFFAOYSA-N 1 2 313.321 0.799 40 30 DCEBLO [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)ON1C(=O)CCC1=O ZINC000329788114 336081862 /nfs/dbraw/zinc/08/18/62/336081862.db2.gz OFTZQKVFCWJWHL-NSHDSACASA-N 1 2 317.301 0.351 40 30 DCEBLO