smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NN=Cc1ccnc(C(N)=[NH2+])c1 ZINC000000012896 181188235 /nfs/dbraw/zinc/18/82/35/181188235.db2.gz DYJLAVXMPYIMOT-LNKIKWGQSA-N 2 0 205.225 -0.817 10 30 BBEERP CC(=[NH2+])NCCCC[C@H]([NH3+])[C@H](O)CO ZINC000001543250 187472888 /nfs/dbraw/zinc/47/28/88/187472888.db2.gz SWFGZPKOOOLHNM-DTWKUNHWSA-N 2 0 203.286 -0.786 10 30 BBEERP N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000013529557 181058656 /nfs/dbraw/zinc/05/86/56/181058656.db2.gz BEXSRKUIBIGLOG-UWVGGRQHSA-N 2 0 224.308 -0.043 10 30 BBEERP [NH3+]CCC[NH2+]CCCCCC(=O)NO ZINC000013725116 181382000 /nfs/dbraw/zinc/38/20/00/181382000.db2.gz BREASWSBOVLQOH-UHFFFAOYSA-N 2 0 203.286 -0.009 10 30 in-vitro BBEERP NC(=[NH2+])NCCCC[NH2+]CCCC[NH3+] ZINC000013742476 181377770 /nfs/dbraw/zinc/37/77/70/181377770.db2.gz UWMSMUFMGYNQGW-UHFFFAOYSA-N 3 0 201.318 -0.632 10 30 BBEERP N#C[C@@H]1CCCN1C(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000035931804 181058878 /nfs/dbraw/zinc/05/88/78/181058878.db2.gz BEXSRKUIBIGLOG-VHSXEESVSA-N 2 0 224.308 -0.043 10 30 BBEERP C#CCC[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031396 166135044 /nfs/dbraw/zinc/13/50/44/166135044.db2.gz DNPMGVQMHNWTNO-UHFFFAOYSA-N 2 0 209.293 -0.627 10 30 BBEERP C=C(C)C[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031400 187317846 /nfs/dbraw/zinc/31/78/46/187317846.db2.gz GBINCBKDPXKTQB-UHFFFAOYSA-N 2 0 211.309 -0.074 10 30 BBEERP N#CC1(N2CCC[NH2+]CC2)CC[NH2+]CC1 ZINC000040695175 181029356 /nfs/dbraw/zinc/02/93/56/181029356.db2.gz HFKWTBDPGYJZSJ-UHFFFAOYSA-N 2 0 208.309 -0.073 10 30 BBEERP C=CC[NH+](CC=C)C[C@H](O)CN1CC[NH2+]CC1 ZINC000045919717 166335125 /nfs/dbraw/zinc/33/51/25/166335125.db2.gz NZUNYXSEENWSKY-ZDUSSCGKSA-N 2 0 239.363 -0.074 10 30 BBEERP C=CC[NH+](CC=C)C[C@@H](O)CN1CC[NH2+]CC1 ZINC000045919719 166334254 /nfs/dbraw/zinc/33/42/54/166334254.db2.gz NZUNYXSEENWSKY-CYBMUJFWSA-N 2 0 239.363 -0.074 10 30 BBEERP [NH3+]CC#Cc1ccccc1C[NH+](CCO)CCO ZINC000049609497 181346649 /nfs/dbraw/zinc/34/66/49/181346649.db2.gz ATRQVEQPPDBLRX-UHFFFAOYSA-N 2 0 248.326 -0.217 10 30 BBEERP [NH3+]CC#Cc1ccc(C[NH+](CCO)CCO)cc1 ZINC000049609499 181346619 /nfs/dbraw/zinc/34/66/19/181346619.db2.gz ZPSKHHWFKMJFOT-UHFFFAOYSA-N 2 0 248.326 -0.217 10 30 BBEERP [NH3+]CC#Cc1cccc(C[NH+](CCO)CCO)c1 ZINC000049609504 181346876 /nfs/dbraw/zinc/34/68/76/181346876.db2.gz JEQBNVGGDRYZTB-UHFFFAOYSA-N 2 0 248.326 -0.217 10 30 BBEERP NC(=[NH2+])NN=Cc1cccc(C(N)=[NH2+])c1 ZINC000049908135 181196559 /nfs/dbraw/zinc/19/65/59/181196559.db2.gz SFXSADFJEYLJLW-LHHJGKSTSA-N 2 0 204.237 -0.422 10 30 BBEERP C=C[C@H](C)[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000052143831 188332953 /nfs/dbraw/zinc/33/29/53/188332953.db2.gz MZVFWLVNRVZBAR-JTQLQIEISA-N 2 0 211.309 -0.076 10 30 BBEERP CC(C)C[NH+]1CCN(/C(N)=[NH+]/O)CC1 ZINC000055085528 346626582 /nfs/dbraw/zinc/62/65/82/346626582.db2.gz WXLIUOUITFYDCZ-UHFFFAOYSA-N 2 0 200.286 -0.036 10 30 BBEERP C=CCN1CC[NH+](C[C@H](O)CC[NH3+])CC1 ZINC000071518873 166355265 /nfs/dbraw/zinc/35/52/65/166355265.db2.gz DVJOMGMZANQLOQ-LLVKDONJSA-N 2 0 213.325 -0.500 10 30 BBEERP C=CCN1CC[NH+](C[C@@H](O)CC[NH3+])CC1 ZINC000071518874 166355982 /nfs/dbraw/zinc/35/59/82/166355982.db2.gz DVJOMGMZANQLOQ-NSHDSACASA-N 2 0 213.325 -0.500 10 30 BBEERP C#CC[C@H]([NH3+])C(=O)NCC[NH+](CC)CC ZINC000083346709 166206450 /nfs/dbraw/zinc/20/64/50/166206450.db2.gz AOJWJIDMURYELD-JTQLQIEISA-N 2 0 211.309 -0.205 10 30 BBEERP C#CC[C@H]([NH3+])C(=O)NC[C@H]1CCC[N@H+]1CC ZINC000083352872 166206825 /nfs/dbraw/zinc/20/68/25/166206825.db2.gz LUXVRKKFFYURHL-MNOVXSKESA-N 2 0 223.320 -0.063 10 30 BBEERP C=C(Br)CNC(=[NH2+])NC(N)=[NH2+] ZINC000168326446 351377737 /nfs/dbraw/zinc/37/77/37/351377737.db2.gz JGIITKWRAUHKRH-UHFFFAOYSA-N 2 0 220.074 -0.098 10 30 BBEERP CN1CCN(C)C1=N[NH+]=C1N(C)CCN1C ZINC000169593958 346766338 /nfs/dbraw/zinc/76/63/38/346766338.db2.gz WYIGQEYIGGVIJO-UHFFFAOYSA-N 2 0 224.312 -0.632 10 30 BBEERP CN1CCN(c2cccc(NC(N)=[NH2+])c2)C(=O)C1 ZINC000201336573 369386386 /nfs/dbraw/zinc/38/63/86/369386386.db2.gz AKDQOLAUFGKILT-UHFFFAOYSA-N 2 0 247.302 -0.130 10 30 BBEERP CN(C(=[NH2+])NC(N)=[NH2+])[C@@H]1CCSC1 ZINC000215531925 342733123 /nfs/dbraw/zinc/73/31/23/342733123.db2.gz YSWUMJGPGOBUEJ-RXMQYKEDSA-N 2 0 201.299 -0.368 10 30 BBEERP CN(C(=[NH2+])NC(N)=[NH2+])[C@H]1CCSC1 ZINC000215531970 349891922 /nfs/dbraw/zinc/89/19/22/349891922.db2.gz YSWUMJGPGOBUEJ-YFKPBYRVSA-N 2 0 201.299 -0.368 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])N1CCCSCC1 ZINC000215543132 343414275 /nfs/dbraw/zinc/41/42/75/343414275.db2.gz WZGHSOPWMPQAFL-UHFFFAOYSA-N 2 0 201.299 -0.367 10 30 BBEERP CN(Cc1cscn1)C(=[NH2+])NC(N)=[NH2+] ZINC000215545156 371576484 /nfs/dbraw/zinc/57/64/84/371576484.db2.gz UZZWIBQBPHAWRC-UHFFFAOYSA-N 2 0 212.282 -0.217 10 30 BBEERP C[C@H]1CSCCN1C(=[NH2+])NC(N)=[NH2+] ZINC000215768860 359587768 /nfs/dbraw/zinc/58/77/68/359587768.db2.gz HMYWNMIJGVYZJD-YFKPBYRVSA-N 2 0 201.299 -0.368 10 30 BBEERP C[C@@H]1CSCCN1C(=[NH2+])NC(N)=[NH2+] ZINC000215768900 359587511 /nfs/dbraw/zinc/58/75/11/359587511.db2.gz HMYWNMIJGVYZJD-RXMQYKEDSA-N 2 0 201.299 -0.368 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])S[C@@H]1CCC[C@@H]1O ZINC000215769838 371627147 /nfs/dbraw/zinc/62/71/47/371627147.db2.gz XVSBSVMKUXNWMA-CRCLSJGQSA-N 2 0 202.283 -0.159 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])S[C@H]1CCC[C@@H]1O ZINC000215769881 371627518 /nfs/dbraw/zinc/62/75/18/371627518.db2.gz XVSBSVMKUXNWMA-WHFBIAKZSA-N 2 0 202.283 -0.159 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])S[C@@H]1CCC[C@H]1O ZINC000215769923 349922318 /nfs/dbraw/zinc/92/23/18/349922318.db2.gz XVSBSVMKUXNWMA-RFZPGFLSSA-N 2 0 202.283 -0.159 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])S[C@H]1CCC[C@H]1O ZINC000215769973 371626497 /nfs/dbraw/zinc/62/64/97/371626497.db2.gz XVSBSVMKUXNWMA-UHNVWZDZSA-N 2 0 202.283 -0.159 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])NC[C@H]1CCCS1 ZINC000215791413 359693588 /nfs/dbraw/zinc/69/35/88/359693588.db2.gz RNZBLSHDUPVUMU-RXMQYKEDSA-N 2 0 201.299 -0.530 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCCS1 ZINC000215791455 359693423 /nfs/dbraw/zinc/69/34/23/359693423.db2.gz RNZBLSHDUPVUMU-YFKPBYRVSA-N 2 0 201.299 -0.530 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCCCS1 ZINC000215815173 360440004 /nfs/dbraw/zinc/44/00/04/360440004.db2.gz NYWSZUVMGZXYSK-LURJTMIESA-N 2 0 215.326 -0.140 10 30 BBEERP NC(=[NH2+])NC(=[NH2+])NC[C@H]1CCCCS1 ZINC000215815215 360439804 /nfs/dbraw/zinc/43/98/04/360439804.db2.gz NYWSZUVMGZXYSK-ZCFIWIBFSA-N 2 0 215.326 -0.140 10 30 BBEERP C[C@]1(CNC(=[NH2+])NC(N)=[NH2+])CCCS1 ZINC000215861378 371647222 /nfs/dbraw/zinc/64/72/22/371647222.db2.gz MNOBCZZZVWQCMF-MRVPVSSYSA-N 2 0 215.326 -0.140 10 30 BBEERP C[C@@]1(CNC(=[NH2+])NC(N)=[NH2+])CCCS1 ZINC000215861424 371646792 /nfs/dbraw/zinc/64/67/92/371646792.db2.gz MNOBCZZZVWQCMF-QMMMGPOBSA-N 2 0 215.326 -0.140 10 30 BBEERP Cc1ncsc1CNC(=[NH2+])NC(N)=[NH2+] ZINC000215880977 371649971 /nfs/dbraw/zinc/64/99/71/371649971.db2.gz KDCJQNHTAWJYFO-UHFFFAOYSA-N 2 0 212.282 -0.460 10 30 BBEERP C=CCN1CC[NH+](CC2(O)CC[NH2+]CC2)CC1 ZINC000229012571 518866230 /nfs/dbraw/zinc/86/62/30/518866230.db2.gz JBXWTYITFBNYTJ-UHFFFAOYSA-N 2 0 239.363 -0.096 10 30 BBEERP C=CCNC(=O)CN1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000261598447 135237220 /nfs/dbraw/zinc/23/72/20/135237220.db2.gz ZNSWJMKEBSRTFW-AXFHLTTASA-N 2 0 223.320 -0.042 10 30 BBEERP C=CCNC(=O)CN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000261598450 135236620 /nfs/dbraw/zinc/23/66/20/135236620.db2.gz ZNSWJMKEBSRTFW-DCAQKATOSA-N 2 0 223.320 -0.042 10 30 BBEERP C=CCNC(=O)CN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000261598453 135237213 /nfs/dbraw/zinc/23/72/13/135237213.db2.gz ZNSWJMKEBSRTFW-GARJFASQSA-N 2 0 223.320 -0.042 10 30 BBEERP C=CCNC(=O)CN1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261598455 135237172 /nfs/dbraw/zinc/23/71/72/135237172.db2.gz ZNSWJMKEBSRTFW-HBNTYKKESA-N 2 0 223.320 -0.042 10 30 BBEERP C=CC[NH+]1CCC(NC(=O)[C@H]([NH3+])COC)CC1 ZINC000262306867 135292524 /nfs/dbraw/zinc/29/25/24/135292524.db2.gz OMCHJFVYYFZWPA-LLVKDONJSA-N 2 0 241.335 -0.273 10 30 BBEERP C=CC[NH+]1CCC(NC(=O)[C@@H]([NH3+])COC)CC1 ZINC000262306868 135292077 /nfs/dbraw/zinc/29/20/77/135292077.db2.gz OMCHJFVYYFZWPA-NSHDSACASA-N 2 0 241.335 -0.273 10 30 BBEERP C[C@H]1C[NH+]=C(NC[C@@H]2CN(C3CC3)CCO2)N1 ZINC000262683110 135313325 /nfs/dbraw/zinc/31/33/25/135313325.db2.gz BVHXOXKRPLXBKZ-GXSJLCMTSA-N 2 0 238.335 -0.213 10 30 BBEERP C[C@@H]1C[NH+]=C(NC[C@H]2CN(C3CC3)CCO2)N1 ZINC000262683111 135313034 /nfs/dbraw/zinc/31/30/34/135313034.db2.gz BVHXOXKRPLXBKZ-KOLCDFICSA-N 2 0 238.335 -0.213 10 30 BBEERP C[C@@H]1C[NH+]=C(NC[C@@H]2CN(C3CC3)CCO2)N1 ZINC000262683112 135312875 /nfs/dbraw/zinc/31/28/75/135312875.db2.gz BVHXOXKRPLXBKZ-MWLCHTKSSA-N 2 0 238.335 -0.213 10 30 BBEERP C[C@H]1C[NH+]=C(NC[C@H]2CN(C3CC3)CCO2)N1 ZINC000262683113 135313060 /nfs/dbraw/zinc/31/30/60/135313060.db2.gz BVHXOXKRPLXBKZ-ONGXEEELSA-N 2 0 238.335 -0.213 10 30 BBEERP C=CC[NH+]1CCC(NC(=O)C2C[NH2+]C2)CC1 ZINC000263257987 135343011 /nfs/dbraw/zinc/34/30/11/135343011.db2.gz FVMZXCVLCXUTSZ-UHFFFAOYSA-N 2 0 223.320 -0.028 10 30 BBEERP N[NH+]=C(N)N[C@@H]1[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000307365108 352451089 /nfs/dbraw/zinc/45/10/89/352451089.db2.gz KXKDTLFOSJCVGD-GDNZZTSVSA-N 2 0 245.330 -0.105 10 30 BBEERP CCC[C@H]([NH3+])C(=O)N[C@H]1C[NH2+]C[C@@H]1C#N ZINC000381243738 710611898 /nfs/dbraw/zinc/61/18/98/710611898.db2.gz NTTHIDQURAWYQN-CIUDSAMLSA-N 2 0 210.281 -0.658 10 30 BBEERP CCC[C@H]([NH3+])C(=O)N[C@@H]1C[NH2+]C[C@H]1C#N ZINC000381243743 710611890 /nfs/dbraw/zinc/61/18/90/710611890.db2.gz NTTHIDQURAWYQN-HRDYMLBCSA-N 2 0 210.281 -0.658 10 30 BBEERP CCC[C@H]([NH3+])C(=O)N[C@H]1C[NH2+]C[C@H]1C#N ZINC000381243744 710611610 /nfs/dbraw/zinc/61/16/10/710611610.db2.gz NTTHIDQURAWYQN-VGMNWLOBSA-N 2 0 210.281 -0.658 10 30 BBEERP CCC[C@H]([NH3+])C(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N ZINC000381243745 710611779 /nfs/dbraw/zinc/61/17/79/710611779.db2.gz NTTHIDQURAWYQN-XHNCKOQMSA-N 2 0 210.281 -0.658 10 30 BBEERP C=CC[NH2+]CC(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258103 631725806 /nfs/dbraw/zinc/72/58/06/631725806.db2.gz GQNQESKIIHFQCB-UHFFFAOYSA-N 2 0 235.291 -0.259 10 30 BBEERP C#CC[C@@H]([NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258193 538071731 /nfs/dbraw/zinc/07/17/31/538071731.db2.gz KBRXOJOEBUNAKY-SECBINFHSA-N 2 0 233.275 -0.684 10 30 BBEERP C#CC[C@H]([NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258194 538071875 /nfs/dbraw/zinc/07/18/75/538071875.db2.gz KBRXOJOEBUNAKY-VIFPVBQESA-N 2 0 233.275 -0.684 10 30 BBEERP C=CC[C@@H]([NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258494 538075076 /nfs/dbraw/zinc/07/50/76/538075076.db2.gz QNYIHVNYIRIMIV-SECBINFHSA-N 2 0 235.291 -0.131 10 30 BBEERP C=CC[C@H]([NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258495 538074933 /nfs/dbraw/zinc/07/49/33/538074933.db2.gz QNYIHVNYIRIMIV-VIFPVBQESA-N 2 0 235.291 -0.131 10 30 BBEERP C#CC[NH2+]CCNc1ccnn1C1C[NH2+]C1 ZINC000725258597 538076659 /nfs/dbraw/zinc/07/66/59/538076659.db2.gz UNIVOKWEGNYIIR-UHFFFAOYSA-N 2 0 219.292 -0.338 10 30 BBEERP [NH3+]CC#CCNc1ccnn1C1C[NH2+]C1 ZINC000725259413 566306250 /nfs/dbraw/zinc/30/62/50/566306250.db2.gz ATIOQYPHPCDZAU-UHFFFAOYSA-N 2 0 205.265 -0.599 10 30 BBEERP