smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H](O)C[N+](=O)Cc2ncc([N+](=O)[O-])n2C)cc1 ZINC000001560982 533135248 /nfs/dbraw/zinc/13/52/48/533135248.db2.gz UVKTZPHYKYEYSW-UWONZBIMSA-N 1 0 320.305 1.000 40 30 DCEBRO C#CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000012219308 395687182 /nfs/dbraw/zinc/68/71/82/395687182.db2.gz NKVARRRSAYBFBZ-CXAGYDPISA-N 1 0 317.389 0.840 40 30 DCEBRO CN1CCN(CC#N)C(=O)C12CC[NH+](Cc1ccoc1)CC2 ZINC000096230109 395750448 /nfs/dbraw/zinc/75/04/48/395750448.db2.gz HVHPUZYILLJZAB-UHFFFAOYSA-N 1 0 302.378 0.912 40 30 DCEBRO N#Cc1ccnc(N2CCC[C@@H](C(=O)NCC[NH3+])C2)c1Cl ZINC000236239686 395893415 /nfs/dbraw/zinc/89/34/15/395893415.db2.gz JBDHTYBHNNVKTI-LLVKDONJSA-N 1 0 307.785 0.898 40 30 DCEBRO CS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)C1 ZINC000328651618 546037953 /nfs/dbraw/zinc/03/79/53/546037953.db2.gz BNTIGZXKJLKHBW-DGCLKSJQSA-N 1 0 315.439 0.504 40 30 DCEBRO C=CCN1CCN(C)C(=O)[C@@]12CC[N@@H+](Cc1cnn(C)c1)C2 ZINC000096229569 395750232 /nfs/dbraw/zinc/75/02/32/395750232.db2.gz YNGVPMVBPZDMGH-INIZCTEOSA-N 1 0 303.410 0.325 40 30 DCEBRO C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCC[NH+](C)C ZINC000408708172 526661064 /nfs/dbraw/zinc/66/10/64/526661064.db2.gz HGHBLQSMTLHUEG-UHFFFAOYSA-N 1 0 318.377 0.219 40 30 DCEBRO C#CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000012219311 181740742 /nfs/dbraw/zinc/74/07/42/181740742.db2.gz NKVARRRSAYBFBZ-GUYCJALGSA-N 1 0 317.389 0.840 40 30 DCEBRO COc1ccc([C@H](O)C[N+](=O)Cc2ncc([N+](=O)[O-])n2C)cc1 ZINC000013216814 525375221 /nfs/dbraw/zinc/37/52/21/525375221.db2.gz UVKTZPHYKYEYSW-AXIYWZQUSA-N 1 0 320.305 1.000 40 30 DCEBRO C=CCN1CCN(C)C2(CC[NH+](Cc3cnn(C)c3)CC2)C1=O ZINC000096230082 415578630 /nfs/dbraw/zinc/57/86/30/415578630.db2.gz SAUWSMUZUQOJQJ-UHFFFAOYSA-N 1 0 317.437 0.715 40 30 DCEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccc1F ZINC000019972733 519369054 /nfs/dbraw/zinc/36/90/54/519369054.db2.gz NZJUUBSQSMDDSE-AWEZNQCLSA-N 1 0 322.336 0.692 40 30 DCEBRO N#C[C@@H]1CCC[C@@H]1NC(=O)Nc1cnc(N2CC[NH2+]CC2)nc1 ZINC000333262133 283057131 /nfs/dbraw/zinc/05/71/31/283057131.db2.gz FBICMHMGBSWBQK-AAEUAGOBSA-N 1 0 315.381 0.700 40 30 DCEBRO COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000014447051 395689461 /nfs/dbraw/zinc/68/94/61/395689461.db2.gz YYCRAERBSFHMPL-XFKAJCMBSA-N 1 0 313.353 0.824 40 30 biogenic,in-vitro DCEBRO C#CCC[NH+]1CCN(Cc2cnc(N3CCOCC3)nc2)CC1 ZINC000022026612 182304705 /nfs/dbraw/zinc/30/47/05/182304705.db2.gz AHOHTVPXYSLESC-UHFFFAOYSA-N 1 0 315.421 0.454 40 30 DCEBRO CN1CCN(CC#N)C(=O)C12CC[NH+](Cc1ccncc1)CC2 ZINC000096077160 395743233 /nfs/dbraw/zinc/74/32/33/395743233.db2.gz HNBWLFIBMJEQFT-UHFFFAOYSA-N 1 0 313.405 0.714 40 30 DCEBRO C#CCOC[C@H](O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000504603017 1190699203 /nfs/dbraw/zinc/69/92/03/1190699203.db2.gz FGWYSSQLUOTENV-QLFBSQMISA-N 1 0 302.374 0.278 40 30 DCEBRO C#CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000012219309 395687211 /nfs/dbraw/zinc/68/72/11/395687211.db2.gz NKVARRRSAYBFBZ-DYVFJYSZSA-N 1 0 317.389 0.840 40 30 DCEBRO C=CC[N@@H+]1C[C@@H]2CN(C(=O)COC)CCC[C@]2(C(=O)OCC)C1 ZINC000096055988 395741741 /nfs/dbraw/zinc/74/17/41/395741741.db2.gz NAXJVQVRSQNGLO-PBHICJAKSA-N 1 0 324.421 0.923 40 30 DCEBRO C=CC[N@@H+]1CCOC[C@]2(CN(C(=O)c3ccnnc3)CCO2)C1 ZINC000096076835 395743079 /nfs/dbraw/zinc/74/30/79/395743079.db2.gz NUSBMKQBUUTASX-MRXNPFEDSA-N 1 0 318.377 0.206 40 30 DCEBRO N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)c1 ZINC000077263995 396216465 /nfs/dbraw/zinc/21/64/65/396216465.db2.gz AWBDLTFKHNESNR-OAGGEKHMSA-N 1 0 315.373 0.302 40 30 biogenic,in-vitro DCEBRO C=CCN1CCN(C)C(=O)[C@]12CC[N@H+](Cc1ccccn1)C2 ZINC000096229567 415578131 /nfs/dbraw/zinc/57/81/31/415578131.db2.gz HBUJRAMCHCFUNB-QGZVFWFLSA-N 1 0 300.406 0.986 40 30 DCEBRO Cn1cnc(C(=O)NC2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)c1 ZINC000329151412 282765872 /nfs/dbraw/zinc/76/58/72/282765872.db2.gz AXBHKYMEMVIYSZ-CYBMUJFWSA-N 1 0 305.382 0.420 40 30 DCEBRO C#CCNC(=O)C1(Cc2cc([C@@H]3CCOC3)no2)CC[NH2+]CC1 ZINC000072394741 526958736 /nfs/dbraw/zinc/95/87/36/526958736.db2.gz VNVCVEGJSTUGAL-CYBMUJFWSA-N 1 0 317.389 0.840 40 30 DCEBRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O ZINC000514289351 257216774 /nfs/dbraw/zinc/21/67/74/257216774.db2.gz RAFNBCSIJSRGQA-OWCLPIDISA-N 1 0 317.389 0.758 40 30 biogenic,in-vitro DCEBRO COCCN1C(=O)CO[C@H]2CN(Cc3cccc(C#N)c3)C[C@H]21 ZINC000067897275 415389377 /nfs/dbraw/zinc/38/93/77/415389377.db2.gz BGWAUGZRKFEHBY-CVEARBPZSA-N 1 0 315.373 0.616 40 30 biogenic,in-vitro DCEBRO N#C[C@H]1CCC[C@@H]1NC(=O)Nc1cnc(N2CC[NH2+]CC2)nc1 ZINC000333262136 546075314 /nfs/dbraw/zinc/07/53/14/546075314.db2.gz FBICMHMGBSWBQK-YPMHNXCESA-N 1 0 315.381 0.700 40 30 DCEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(C(=O)c3ccnnc3)CCO2)C1 ZINC000096076836 395743187 /nfs/dbraw/zinc/74/31/87/395743187.db2.gz NUSBMKQBUUTASX-INIZCTEOSA-N 1 0 318.377 0.206 40 30 DCEBRO C=CCOCc1nnc2n1CC[N@@H+](Cc1cnn(C)c1)CC2 ZINC000096084569 395744003 /nfs/dbraw/zinc/74/40/03/395744003.db2.gz NQTZYLCYTWGPMG-UHFFFAOYSA-N 1 0 302.382 0.773 40 30 DCEBRO COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(O)[C@H](C2)[N@H+](C)CC[C@@]314 ZINC000035780661 415190461 /nfs/dbraw/zinc/19/04/61/415190461.db2.gz YYCRAERBSFHMPL-LIRZEXBASA-N 1 0 313.353 0.824 40 30 biogenic,in-vitro DCEBRO C=CCO[C@@H]1CC[N@@H+](CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096069867 395742441 /nfs/dbraw/zinc/74/24/41/395742441.db2.gz IQJVNLNZAPHAIC-LSDHHAIUSA-N 1 0 306.410 0.696 40 30 DCEBRO CC(C)(CC(=O)N1CCCC1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N ZINC000043207516 275547082 /nfs/dbraw/zinc/54/70/82/275547082.db2.gz VQKSCYBKUIDZEI-STQMWFEESA-N 1 0 324.400 0.830 40 30 DCEBRO CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1cccnc1 ZINC000020026952 182180461 /nfs/dbraw/zinc/18/04/61/182180461.db2.gz ZXDYQUXRYGZKFI-AWEZNQCLSA-N 1 0 319.361 0.338 40 30 DCEBRO CN1CCN(CC#N)C(=O)C12CC[NH+](Cc1ccco1)CC2 ZINC000096230110 395750372 /nfs/dbraw/zinc/75/03/72/395750372.db2.gz AULGQXUGVMKEMW-UHFFFAOYSA-N 1 0 302.378 0.912 40 30 DCEBRO COc1ccc(C(=O)C[n+]2cc([N+](=O)[O-])n(CCO)c2C)cc1 ZINC000011566400 395686722 /nfs/dbraw/zinc/68/67/22/395686722.db2.gz KSUDNPLPDBJTQD-UHFFFAOYSA-N 1 0 320.325 0.876 40 30 DCEBRO C[n+]1cc(C(=O)NCCCCC[N+](C)(C)C)ccc1/C=N/[O-] ZINC000005018111 181190950 /nfs/dbraw/zinc/19/09/50/181190950.db2.gz IMORNGWAKYFODX-UHFFFAOYSA-P 1 0 308.426 0.926 40 30 DCEBRO NC(=O)CCCCn1ccc(NC(=[NH2+])NCC(F)(F)F)n1 ZINC000003995724 181060438 /nfs/dbraw/zinc/06/04/38/181060438.db2.gz ALCSGJCIESECFD-UHFFFAOYSA-N 1 0 306.292 0.637 40 30 in-vitro DCEBRO COc1ccc2c3c1O[C@H]1C(=O)C=C[C@]4(O)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000002040402 395681260 /nfs/dbraw/zinc/68/12/60/395681260.db2.gz YYCRAERBSFHMPL-QCSYZSNVSA-N 1 0 313.353 0.824 40 30 biogenic,in-vitro DCEBRO C=CCO[C@H]1CC[N@@H+](CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096200681 395748854 /nfs/dbraw/zinc/74/88/54/395748854.db2.gz IQJVNLNZAPHAIC-GJZGRUSLSA-N 1 0 306.410 0.696 40 30 DCEBRO N#C[C@H]1CCC[C@H]1NC(=O)Nc1cnc(N2CC[NH2+]CC2)nc1 ZINC000333262134 546075010 /nfs/dbraw/zinc/07/50/10/546075010.db2.gz FBICMHMGBSWBQK-DGCLKSJQSA-N 1 0 315.381 0.700 40 30 DCEBRO CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccccc1 ZINC000019798483 182150655 /nfs/dbraw/zinc/15/06/55/182150655.db2.gz AKIHMXJLIYUOEU-OAHLLOKOSA-N 1 0 318.373 0.943 40 30 DCEBRO C=CCN1CC2(CC[NH+](Cc3cnn(C)c3)CC2)OCC1=O ZINC000096201363 395748893 /nfs/dbraw/zinc/74/88/93/395748893.db2.gz AJGLCPIZDSKXIV-UHFFFAOYSA-N 1 0 304.394 0.800 40 30 DCEBRO C=CCN1CCN(C)C(=O)[C@@]12CC[N@H+](Cc1ccccn1)C2 ZINC000096229566 395750219 /nfs/dbraw/zinc/75/02/19/395750219.db2.gz HBUJRAMCHCFUNB-KRWDZBQOSA-N 1 0 300.406 0.986 40 30 DCEBRO C#CCNC(=O)C1(Cc2cc([C@H]3CCOC3)no2)CC[NH2+]CC1 ZINC000072394742 415416546 /nfs/dbraw/zinc/41/65/46/415416546.db2.gz VNVCVEGJSTUGAL-ZDUSSCGKSA-N 1 0 317.389 0.840 40 30 DCEBRO C=CC[N@H+]1CCOC[C@]2(CN(Cc3cnn(C)c3)CCO2)C1 ZINC000096049785 395741426 /nfs/dbraw/zinc/74/14/26/395741426.db2.gz VMJDMKMAHPSIME-MRXNPFEDSA-N 1 0 306.410 0.509 40 30 DCEBRO C=CCOC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000005631270 415134384 /nfs/dbraw/zinc/13/43/84/415134384.db2.gz HETZRKDPACLXIP-RRFJBIMHSA-N 1 0 304.390 0.831 40 30 DCEBRO C=CCN1CCN(C)C2(CCN(CC[NH+]3CCCC3)CC2)C1=O ZINC000096230074 415574801 /nfs/dbraw/zinc/57/48/01/415574801.db2.gz CMQQKOXGLARHQN-UHFFFAOYSA-N 1 0 320.481 0.877 40 30 DCEBRO O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(F)cc1 ZINC000003130952 395682324 /nfs/dbraw/zinc/68/23/24/395682324.db2.gz JUJAVVTWBUZRCG-UHFFFAOYSA-O 1 0 303.313 0.718 40 30 DCEBRO COc1ccccc1C(=O)C[n+]1cc([N+](=O)[O-])n(CCO)c1C ZINC000054362859 395899389 /nfs/dbraw/zinc/89/93/89/395899389.db2.gz PSYNTPVNKXTFMX-UHFFFAOYSA-N 1 0 320.325 0.876 40 30 DCEBRO C=CC[N@H+]1CCOC[C@@]2(CN(Cc3cnn(C)c3)CCO2)C1 ZINC000096049786 395741512 /nfs/dbraw/zinc/74/15/12/395741512.db2.gz VMJDMKMAHPSIME-INIZCTEOSA-N 1 0 306.410 0.509 40 30 DCEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1 ZINC000107237404 415659542 /nfs/dbraw/zinc/65/95/42/415659542.db2.gz UHVUQPKSNCPJRX-HOCLYGCPSA-N 1 0 310.394 0.139 40 30 DCEBRO CN(C)c1ccc(/C=[NH+]/c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000017104323 182075289 /nfs/dbraw/zinc/07/52/89/182075289.db2.gz PFUYLUZKAKZSRF-RQZCQDPDSA-N 1 0 301.350 0.483 40 30 DCEBRO C=CCN1CCN(C)C(=O)[C@]12CC[N@@H+](Cc1cncn1C)C2 ZINC000096229570 415577882 /nfs/dbraw/zinc/57/78/82/415577882.db2.gz PIXRHMNLKQZAMS-MRXNPFEDSA-N 1 0 303.410 0.325 40 30 DCEBRO C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C ZINC000020503937 415155917 /nfs/dbraw/zinc/15/59/17/415155917.db2.gz CPBQVTFLENIRBR-HRCADAONSA-N 1 0 306.454 0.969 40 30 biogenic,in-vitro DCEBRO N#CCCN(CCC#N)C(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000020428852 526454831 /nfs/dbraw/zinc/45/48/31/526454831.db2.gz NYNGENPSTMBUQN-UHFFFAOYSA-N 1 0 305.367 0.389 40 30 DCEBRO C[n+]1cc(C(=O)NCC[N+]2(C)CCCCC2)ccc1/C=N/[O-] ZINC000000306973 395680232 /nfs/dbraw/zinc/68/02/32/395680232.db2.gz BSJNNZPAMBTIOM-UHFFFAOYSA-P 1 0 306.410 0.680 40 30 DCEBRO C=CC[N@@H+]1CCOC[C@@]2(CN(C(=O)c3cc[nH]n3)CCO2)C1 ZINC000096229415 395750598 /nfs/dbraw/zinc/75/05/98/395750598.db2.gz VGLJIKAEIOWBBP-HNNXBMFYSA-N 1 0 306.366 0.139 40 30 DCEBRO C[NH+]1CCC(N=Nc2ncc(F)c(N3CCOCC3)n2)CC1 ZINC000008091681 415146339 /nfs/dbraw/zinc/14/63/39/415146339.db2.gz LTUMBKDMLLQQKO-UHFFFAOYSA-N 1 0 308.361 0.946 40 30 DCEBRO CN(C)c1ccc(/C=[NH+]\c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000104194440 415624099 /nfs/dbraw/zinc/62/40/99/415624099.db2.gz PFUYLUZKAKZSRF-MFOYZWKCSA-N 1 0 301.350 0.483 40 30 DCEBRO C#CCOC[C@@H](O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000504603003 1190698820 /nfs/dbraw/zinc/69/88/20/1190698820.db2.gz FGWYSSQLUOTENV-ILXRZTDVSA-N 1 0 302.374 0.278 40 30 DCEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccc1F ZINC000019972732 182172551 /nfs/dbraw/zinc/17/25/51/182172551.db2.gz NZJUUBSQSMDDSE-CQSZACIVSA-N 1 0 322.336 0.692 40 30 DCEBRO CC[NH+]1CCN(c2c(N)cc(C#N)n2Cc2nccn2C)CC1 ZINC000225869745 395864570 /nfs/dbraw/zinc/86/45/70/395864570.db2.gz BDZXFRMQYOAXKG-UHFFFAOYSA-N 1 0 313.409 0.866 40 30 DCEBRO Cn1cnc(C(=O)NC2CC[NH+]([C@H]3CCN(C)C3=O)CC2)c1 ZINC000329151414 416153677 /nfs/dbraw/zinc/15/36/77/416153677.db2.gz AXBHKYMEMVIYSZ-ZDUSSCGKSA-N 1 0 305.382 0.420 40 30 DCEBRO C=CC[N@@H+]1CCOC[C@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1 ZINC000107237408 415661374 /nfs/dbraw/zinc/66/13/74/415661374.db2.gz UHVUQPKSNCPJRX-GOEBONIOSA-N 1 0 310.394 0.139 40 30 DCEBRO COc1ccc([C@H](O)C[N+](=O)Cc2ncc([N+](=O)[O-])n2C)cc1 ZINC000001560984 415126669 /nfs/dbraw/zinc/12/66/69/415126669.db2.gz UVKTZPHYKYEYSW-UDPFGDFPSA-N 1 0 320.305 1.000 40 30 DCEBRO C=CCN1CCN(C)C(=O)[C@]12CC[N@@H+](Cc1cnn(C)c1)C2 ZINC000096229568 415577238 /nfs/dbraw/zinc/57/72/38/415577238.db2.gz YNGVPMVBPZDMGH-MRXNPFEDSA-N 1 0 303.410 0.325 40 30 DCEBRO CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1cccnc1 ZINC000008564767 181564499 /nfs/dbraw/zinc/56/44/99/181564499.db2.gz ZXDYQUXRYGZKFI-CQSZACIVSA-N 1 0 319.361 0.338 40 30 DCEBRO CC[N+](CC)(CC)CC(=O)Nc1nnc(S(N)(=O)=O)s1 ZINC000005469411 181247396 /nfs/dbraw/zinc/24/73/96/181247396.db2.gz SYINEMYVWVQWGY-UHFFFAOYSA-O 1 0 322.436 0.001 40 30 DCEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(C)cc1 ZINC000019972725 182172480 /nfs/dbraw/zinc/17/24/80/182172480.db2.gz ROIBJLSJXCGQAO-HNNXBMFYSA-N 1 0 318.373 0.861 40 30 DCEBRO C=CCOC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000005631271 415132808 /nfs/dbraw/zinc/13/28/08/415132808.db2.gz HETZRKDPACLXIP-ZNMIVQPWSA-N 1 0 304.390 0.831 40 30 DCEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1cccc(F)c1 ZINC000022078597 182308575 /nfs/dbraw/zinc/30/85/75/182308575.db2.gz QDZYQAAKURBFSV-CQSZACIVSA-N 1 0 322.336 0.692 40 30 DCEBRO CN1CCCCC1=[NH+]CCCn1cnc2c1c(=O)[nH]c(=O)n2C ZINC000004094841 395682566 /nfs/dbraw/zinc/68/25/66/395682566.db2.gz ATRJXBLRXXWFMH-WJDWOHSUSA-N 1 0 318.381 0.328 40 30 DCEBRO 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