smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(CC#N)C(=O)C12CCN(Cc1ccoc1)CC2 ZINC000096230109 395750449 /nfs/dbraw/zinc/75/04/49/395750449.db2.gz HVHPUZYILLJZAB-UHFFFAOYSA-N 0 1 302.378 0.912 40 30 DCEBMN CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2CCN(C3CC3)C2)C1 ZINC000328651618 546037961 /nfs/dbraw/zinc/03/79/61/546037961.db2.gz BNTIGZXKJLKHBW-DGCLKSJQSA-N 0 1 315.439 0.504 40 30 DCEBMN C=CCN1CCN(C)C(=O)[C@@]12CCN(Cc1cnn(C)c1)C2 ZINC000096229569 395750237 /nfs/dbraw/zinc/75/02/37/395750237.db2.gz YNGVPMVBPZDMGH-INIZCTEOSA-N 0 1 303.410 0.325 40 30 DCEBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC#N ZINC000408921258 533717697 /nfs/dbraw/zinc/71/76/97/533717697.db2.gz BMQZXHIBMQGPBW-UHFFFAOYSA-N 0 1 301.258 0.347 40 30 DCEBMN C=CCN1CCN(C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O ZINC000096230082 415578640 /nfs/dbraw/zinc/57/86/40/415578640.db2.gz SAUWSMUZUQOJQJ-UHFFFAOYSA-N 0 1 317.437 0.715 40 30 DCEBMN COc1cc(C=NNc2n[nH]c(=S)n2N)ccc1OCCO ZINC000006641937 415134553 /nfs/dbraw/zinc/13/45/53/415134553.db2.gz ULISZMWLOCXWMG-VGOFMYFVSA-N 0 1 324.366 0.106 40 30 DCEBMN O=C([O-])[C@H](CS)[NH2+][C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000104227764 415623011 /nfs/dbraw/zinc/62/30/11/415623011.db2.gz DHQBCVKVMSAIOG-QWRGUYRKSA-N 0 1 308.359 0.287 40 30 DCEBMN CC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C#N)C(=O)N[C@@]1(C)O ZINC000004860770 181164501 /nfs/dbraw/zinc/16/45/01/181164501.db2.gz HSELHAZEJJZANH-ABHRYQDASA-N 0 1 317.301 0.862 40 30 DCEBMN Cn1c2[nH]c(N=NCc3ccc(F)cc3)nc2c(=O)n(C)c1=O ZINC000031647434 395707786 /nfs/dbraw/zinc/70/77/86/395707786.db2.gz BEWQYGLCMMWWGG-APSNUPSMSA-N 0 1 316.296 0.545 40 30 DCEBMN C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1cc(C)[nH]n1)C2 ZINC000096229578 395750216 /nfs/dbraw/zinc/75/02/16/395750216.db2.gz LAGFJQOQJWVSDC-MRXNPFEDSA-N 0 1 317.393 0.263 40 30 DCEBMN C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1cc(C)[nH]n1)C2 ZINC000096229579 395750607 /nfs/dbraw/zinc/75/06/07/395750607.db2.gz LAGFJQOQJWVSDC-INIZCTEOSA-N 0 1 317.393 0.263 40 30 DCEBMN C#CCCN1CCN(Cc2cnc(N3CCOCC3)nc2)CC1 ZINC000022026612 182304706 /nfs/dbraw/zinc/30/47/06/182304706.db2.gz AHOHTVPXYSLESC-UHFFFAOYSA-N 0 1 315.421 0.454 40 30 DCEBMN CN1CCN(CC#N)C(=O)C12CCN(Cc1ccncc1)CC2 ZINC000096077160 395743234 /nfs/dbraw/zinc/74/32/34/395743234.db2.gz HNBWLFIBMJEQFT-UHFFFAOYSA-N 0 1 313.405 0.714 40 30 DCEBMN C=CCN1CCOC[C@]2(CN(C(=O)c3ccnnc3)CCO2)C1 ZINC000096076835 395743083 /nfs/dbraw/zinc/74/30/83/395743083.db2.gz NUSBMKQBUUTASX-MRXNPFEDSA-N 0 1 318.377 0.206 40 30 DCEBMN N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)c1 ZINC000077263995 396216471 /nfs/dbraw/zinc/21/64/71/396216471.db2.gz AWBDLTFKHNESNR-OAGGEKHMSA-N 0 1 315.373 0.302 40 30 biogenic,in-vitro DCEBMN Cn1cnc(C(=O)NC2CCN([C@@H]3CCN(C)C3=O)CC2)c1 ZINC000329151412 282765878 /nfs/dbraw/zinc/76/58/78/282765878.db2.gz AXBHKYMEMVIYSZ-CYBMUJFWSA-N 0 1 305.382 0.420 40 30 DCEBMN C=CCN1CCOC[C@@]2(CN(C(=O)c3ccnnc3)CCO2)C1 ZINC000096076836 395743189 /nfs/dbraw/zinc/74/31/89/395743189.db2.gz NUSBMKQBUUTASX-INIZCTEOSA-N 0 1 318.377 0.206 40 30 DCEBMN C=CCOCc1nnc2n1CCN(Cc1cnn(C)c1)CC2 ZINC000096084569 395744007 /nfs/dbraw/zinc/74/40/07/395744007.db2.gz NQTZYLCYTWGPMG-UHFFFAOYSA-N 0 1 302.382 0.773 40 30 DCEBMN Cc1ccc(C=NNc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)cc1 ZINC000017002416 182067825 /nfs/dbraw/zinc/06/78/25/182067825.db2.gz ZARYHVFUECWKIY-LZYBPNLTSA-N 0 1 312.333 0.715 40 30 DCEBMN C=CCO[C@@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096069867 395742446 /nfs/dbraw/zinc/74/24/46/395742446.db2.gz IQJVNLNZAPHAIC-LSDHHAIUSA-N 0 1 306.410 0.696 40 30 DCEBMN CC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C#N)C(=O)N[C@@]1(C)O ZINC000004860769 278232400 /nfs/dbraw/zinc/23/24/00/278232400.db2.gz HSELHAZEJJZANH-XPCVCDNBSA-N 0 1 317.301 0.862 40 30 DCEBMN CCNC1N=N[C@](C)(c2c(O)c3ccccc3n(CC)c2=O)N1 ZINC000005414789 181240581 /nfs/dbraw/zinc/24/05/81/181240581.db2.gz YAYOILHZMJESOU-MRXNPFEDSA-N 0 1 315.377 0.973 40 30 DCEBMN CN1CCN(CC#N)C(=O)C12CCN(Cc1ccco1)CC2 ZINC000096230110 395750375 /nfs/dbraw/zinc/75/03/75/395750375.db2.gz AULGQXUGVMKEMW-UHFFFAOYSA-N 0 1 302.378 0.912 40 30 DCEBMN O=c1nncc(NCCN=Cc2ccc([N+](=O)[O-])cc2O)[nH]1 ZINC000028629430 1171416125 /nfs/dbraw/zinc/41/61/25/1171416125.db2.gz BGGMEUSWTCAVCD-MLPAPPSSSA-N 0 1 304.266 0.310 40 30 DCEBMN N=C(NCC(F)(F)F)Nc1ccn(CCCCC(N)=O)n1 ZINC000003995724 181060440 /nfs/dbraw/zinc/06/04/40/181060440.db2.gz ALCSGJCIESECFD-UHFFFAOYSA-N 0 1 306.292 0.637 40 30 in-vitro DCEBMN Cc1c(C#N)c(=O)n(CCO)c([O-])c1C[N@@H+]1CCC[C@@H](C)C1 ZINC000004559474 181124518 /nfs/dbraw/zinc/12/45/18/181124518.db2.gz ILHJYAGLGNWFIG-LLVKDONJSA-N 0 1 305.378 0.958 40 30 DCEBMN C=CCO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096200681 395748858 /nfs/dbraw/zinc/74/88/58/395748858.db2.gz IQJVNLNZAPHAIC-GJZGRUSLSA-N 0 1 306.410 0.696 40 30 DCEBMN C=CCN1CC2(CCN(Cc3cnn(C)c3)CC2)OCC1=O ZINC000096201363 395748895 /nfs/dbraw/zinc/74/88/95/395748895.db2.gz AJGLCPIZDSKXIV-UHFFFAOYSA-N 0 1 304.394 0.800 40 30 DCEBMN C#CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000113852978 415720559 /nfs/dbraw/zinc/72/05/59/415720559.db2.gz GAEDAHUIDIHTLD-UHFFFAOYSA-N 0 1 300.270 0.457 40 30 DCEBMN C=CCN1CCOC[C@]2(CN(Cc3cnn(C)c3)CCO2)C1 ZINC000096049785 395741432 /nfs/dbraw/zinc/74/14/32/395741432.db2.gz VMJDMKMAHPSIME-MRXNPFEDSA-N 0 1 306.410 0.509 40 30 DCEBMN COc1cc(CN=Nc2nc3c(nc[nH]c3=O)[nH]2)ccc1O ZINC000006693991 181370676 /nfs/dbraw/zinc/37/06/76/181370676.db2.gz JTUNIYDQZQSRSO-FZSIALSZSA-N 0 1 300.278 0.806 40 30 DCEBMN N#Cc1ccccc1NC(=O)C[C@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000022592976 182327469 /nfs/dbraw/zinc/32/74/69/182327469.db2.gz KTMFXZWKWHNSNH-CYBMUJFWSA-N 0 1 302.334 0.245 40 30 DCEBMN O=C([O-])[C@H](CS)[NH2+][C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000005485886 181248495 /nfs/dbraw/zinc/24/84/95/181248495.db2.gz DHQBCVKVMSAIOG-MNOVXSKESA-N 0 1 308.359 0.287 40 30 DCEBMN C=CCN1CCOC[C@@]2(CN(Cc3cnn(C)c3)CCO2)C1 ZINC000096049786 395741517 /nfs/dbraw/zinc/74/15/17/395741517.db2.gz VMJDMKMAHPSIME-INIZCTEOSA-N 0 1 306.410 0.509 40 30 DCEBMN C=CCN1CCOC[C@@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1 ZINC000107237404 415659560 /nfs/dbraw/zinc/65/95/60/415659560.db2.gz UHVUQPKSNCPJRX-HOCLYGCPSA-N 0 1 310.394 0.139 40 30 DCEBMN Cc1c(C#N)c(=O)n(CCO)c([O-])c1C[N@@H+]1CCC[C@H](C)C1 ZINC000004559473 181124724 /nfs/dbraw/zinc/12/47/24/181124724.db2.gz ILHJYAGLGNWFIG-NSHDSACASA-N 0 1 305.378 0.958 40 30 DCEBMN CN(C)c1ccc(/C=N/c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000017104323 182075293 /nfs/dbraw/zinc/07/52/93/182075293.db2.gz PFUYLUZKAKZSRF-RQZCQDPDSA-N 0 1 301.350 0.483 40 30 DCEBMN N#Cc1ccccc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000022592971 182327272 /nfs/dbraw/zinc/32/72/72/182327272.db2.gz KTMFXZWKWHNSNH-ZDUSSCGKSA-N 0 1 302.334 0.245 40 30 DCEBMN C=CCN1CCN(C)C(=O)[C@]12CCN(Cc1cncn1C)C2 ZINC000096229570 415577895 /nfs/dbraw/zinc/57/78/95/415577895.db2.gz PIXRHMNLKQZAMS-MRXNPFEDSA-N 0 1 303.410 0.325 40 30 DCEBMN C=CCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225313238 416327761 /nfs/dbraw/zinc/32/77/61/416327761.db2.gz SBFSMCOAPDSUGF-UHFFFAOYSA-N 0 1 304.397 0.987 40 30 DCEBMN N#CCCN(CCC#N)C(=O)CSc1nc(N)cc(N)n1 ZINC000020428852 526454837 /nfs/dbraw/zinc/45/48/37/526454837.db2.gz NYNGENPSTMBUQN-UHFFFAOYSA-N 0 1 305.367 0.389 40 30 DCEBMN C#CCOc1cc(OC)ccc1C=C1C(=O)NC(=O)NC1=O ZINC000408801697 527090950 /nfs/dbraw/zinc/09/09/50/527090950.db2.gz BBSPDUBBWZDYHK-UHFFFAOYSA-N 0 1 300.270 0.457 40 30 DCEBMN O=C([O-])[C@@H](CS)[NH2+][C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000005485889 181248389 /nfs/dbraw/zinc/24/83/89/181248389.db2.gz DHQBCVKVMSAIOG-GHMZBOCLSA-N 0 1 308.359 0.287 40 30 DCEBMN C=CCN1CCOC[C@@]2(CN(C(=O)c3cc[nH]n3)CCO2)C1 ZINC000096229415 395750602 /nfs/dbraw/zinc/75/06/02/395750602.db2.gz VGLJIKAEIOWBBP-HNNXBMFYSA-N 0 1 306.366 0.139 40 30 DCEBMN C=CCN1CCOC[C@@]2(CN(C(=O)c3ccn[nH]3)CCO2)C1 ZINC000096229415 395750603 /nfs/dbraw/zinc/75/06/03/395750603.db2.gz VGLJIKAEIOWBBP-HNNXBMFYSA-N 0 1 306.366 0.139 40 30 DCEBMN COc1cc(CN=Nc2nc3c(nc[nH]c3=O)[nH]2)ccc1O ZINC000035188428 522008017 /nfs/dbraw/zinc/00/80/17/522008017.db2.gz JTUNIYDQZQSRSO-BNCCVWRVSA-N 0 1 300.278 0.806 40 30 DCEBMN CCc1nnc(N=NCc2ccc(O)c(OC)c2[N+](=O)[O-])n1N ZINC000408720543 417165334 /nfs/dbraw/zinc/16/53/34/417165334.db2.gz UBQHHBHFLQZWIF-MKMNVTDBSA-N 0 1 321.297 0.623 40 30 DCEBMN Cn1c2[nH]c(N=NCc3ccc(F)cc3)nc2c(=O)n(C)c1=O ZINC000008616103 395684782 /nfs/dbraw/zinc/68/47/82/395684782.db2.gz BEWQYGLCMMWWGG-FRKPEAEDSA-N 0 1 316.296 0.545 40 30 DCEBMN CN(C)c1ccc(/C=N\c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000104194440 415624103 /nfs/dbraw/zinc/62/41/03/415624103.db2.gz PFUYLUZKAKZSRF-MFOYZWKCSA-N 0 1 301.350 0.483 40 30 DCEBMN CCOC1(OCC)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C1[N+](=O)[O-] ZINC000104081755 286009307 /nfs/dbraw/zinc/00/93/07/286009307.db2.gz FOCLSSCHHKUTBQ-UHFFFAOYSA-N 0 1 303.227 0.431 40 30 DCEBMN C#CCN(C)C(=O)[C@@H]1CCCN1C1(C(=O)NC)CCCCC1 ZINC000225403474 395859518 /nfs/dbraw/zinc/85/95/18/395859518.db2.gz ZYKZQPVKERIRQR-AWEZNQCLSA-N 0 1 305.422 0.991 40 30 biogenic,in-vitro DCEBMN CCN1CCN(c2c(N)cc(C#N)n2Cc2nccn2C)CC1 ZINC000225869745 395864575 /nfs/dbraw/zinc/86/45/75/395864575.db2.gz BDZXFRMQYOAXKG-UHFFFAOYSA-N 0 1 313.409 0.866 40 30 DCEBMN Cn1cnc(C(=O)NC2CCN([C@H]3CCN(C)C3=O)CC2)c1 ZINC000329151414 416153682 /nfs/dbraw/zinc/15/36/82/416153682.db2.gz AXBHKYMEMVIYSZ-ZDUSSCGKSA-N 0 1 305.382 0.420 40 30 DCEBMN C=CCN1CCOC[C@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1 ZINC000107237408 415661385 /nfs/dbraw/zinc/66/13/85/415661385.db2.gz UHVUQPKSNCPJRX-GOEBONIOSA-N 0 1 310.394 0.139 40 30 DCEBMN O=c1nncc(NCCN=Cc2ccc([N+](=O)[O-])cc2O)[nH]1 ZINC000138558303 1178796430 /nfs/dbraw/zinc/79/64/30/1178796430.db2.gz BGGMEUSWTCAVCD-AWNIVKPZSA-N 0 1 304.266 0.310 40 30 DCEBMN O=C1c2nc[nH]c2C(=O)C(SCCO)=C1SCCO ZINC000001668072 395681167 /nfs/dbraw/zinc/68/11/67/395681167.db2.gz CJVWPQABKJLKAK-UHFFFAOYSA-N 0 1 300.361 0.451 40 30 in-vitro DCEBMN C=CCN1CCN(C)C(=O)[C@]12CCN(Cc1cnn(C)c1)C2 ZINC000096229568 415577257 /nfs/dbraw/zinc/57/72/57/415577257.db2.gz YNGVPMVBPZDMGH-MRXNPFEDSA-N 0 1 303.410 0.325 40 30 DCEBMN O=C([O-])[C@@H](CS)[NH2+][C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000104227769 236893137 /nfs/dbraw/zinc/89/31/37/236893137.db2.gz DHQBCVKVMSAIOG-WDEREUQCSA-N 0 1 308.359 0.287 40 30 DCEBMN CN1CCN(CC#N)C(=O)C12CCN(Cc1cccnc1)CC2 ZINC000096230113 395750641 /nfs/dbraw/zinc/75/06/41/395750641.db2.gz QTVQGGDLJCIMOD-UHFFFAOYSA-N 0 1 313.405 0.714 40 30 DCEBMN C=CCN1CCOC[C@]2(CN(C(=O)c3cc[nH]n3)CCO2)C1 ZINC000096229414 395750613 /nfs/dbraw/zinc/75/06/13/395750613.db2.gz VGLJIKAEIOWBBP-OAHLLOKOSA-N 0 1 306.366 0.139 40 30 DCEBMN C=CCN1CCOC[C@]2(CN(C(=O)c3ccn[nH]3)CCO2)C1 ZINC000096229414 395750614 /nfs/dbraw/zinc/75/06/14/395750614.db2.gz VGLJIKAEIOWBBP-OAHLLOKOSA-N 0 1 306.366 0.139 40 30 DCEBMN CCc1nnc(N=NCc2cc([N+](=O)[O-])ccc2Cl)n1N ZINC000408720508 417166551 /nfs/dbraw/zinc/16/65/51/417166551.db2.gz RZIDKYNGDRPFDG-MKMNVTDBSA-N 0 1 309.717 1.562 40 30 DCEBMN CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@@H]2CCN(C3CC3)C2)C1 ZINC000328651619 546037926 /nfs/dbraw/zinc/03/79/26/546037926.db2.gz BNTIGZXKJLKHBW-WCQYABFASA-N 0 1 315.439 0.504 40 30 DCEBMN C=CCN1CCOC[C@]2(CN(C(=O)[C@@H]3CCOC3)CCO2)C1 ZINC000096229410 415574771 /nfs/dbraw/zinc/57/47/71/415574771.db2.gz UHVUQPKSNCPJRX-GDBMZVCRSA-N 0 1 310.394 0.139 40 30 DCEBMN CCOC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000000368988 395680287 /nfs/dbraw/zinc/68/02/87/395680287.db2.gz DKVVHIKJWVKDHP-RVDMUPIBSA-N 0 1 313.335 0.254 40 30 DCEBMN CC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C#N)C(=O)N[C@@]1(C)O ZINC000004860768 181164319 /nfs/dbraw/zinc/16/43/19/181164319.db2.gz HSELHAZEJJZANH-XFMPKHEZSA-N 0 1 317.301 0.862 40 30 DCEBMN COC(=O)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 ZINC000005817856 395682885 /nfs/dbraw/zinc/68/28/85/395682885.db2.gz DBVOCXYTDXDQFW-UHFFFAOYSA-N 0 1 306.303 0.612 40 30 DCEBMN C=CCN1CCN(C)C(=O)[C@@]12CCN(Cc1cncn1C)C2 ZINC000096229571 395750592 /nfs/dbraw/zinc/75/05/92/395750592.db2.gz PIXRHMNLKQZAMS-INIZCTEOSA-N 0 1 303.410 0.325 40 30 DCEBMN CCNC1N=N[C@@](C)(c2c(O)c3ccccc3n(CC)c2=O)N1 ZINC000005414793 181240652 /nfs/dbraw/zinc/24/06/52/181240652.db2.gz YAYOILHZMJESOU-INIZCTEOSA-N 0 1 315.377 0.973 40 30 DCEBMN Cn1cc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)cn1 ZINC000096050084 282634491 /nfs/dbraw/zinc/63/44/91/282634491.db2.gz DDPQCTYSHULNLF-UHFFFAOYSA-N 0 1 316.409 0.052 40 30 DCEBMN Cn1c2c([nH]c1=NN=Cc1ccco1)n(C)c(=O)n(C)c2=O ZINC000004894860 415131408 /nfs/dbraw/zinc/13/14/08/415131408.db2.gz XAFNRWWAYMGCJQ-AUWJEWJLSA-N 0 1 302.294 0.010 40 30 DCEBMN C=CCN1CCOC[C@@]2(CN(C(=O)[C@@H]3CCOC3)CCO2)C1 ZINC000096229411 415577274 /nfs/dbraw/zinc/57/72/74/415577274.db2.gz UHVUQPKSNCPJRX-ZBFHGGJFSA-N 0 1 310.394 0.139 40 30 DCEBMN