smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1OC[C@H](O)C[N@@H+]1CCO[C@@H](CO)C1 ZINC000221115786 352239661 /nfs/dbraw/zinc/23/96/61/352239661.db2.gz PODYWDZUXAPZES-ZIAGYGMSSA-N 1 2 292.335 -0.009 10 30 CBEELO N#Cc1ccccc1OC[C@H](O)C[N@H+]1CCO[C@@H](CO)C1 ZINC000221115786 352239665 /nfs/dbraw/zinc/23/96/65/352239665.db2.gz PODYWDZUXAPZES-ZIAGYGMSSA-N 1 2 292.335 -0.009 10 30 CBEELO C[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2cncc(C#N)c2)C1 ZINC000289962939 352670490 /nfs/dbraw/zinc/67/04/90/352670490.db2.gz WQFBQUXBDMUGJA-NSHDSACASA-N 1 2 296.352 -0.438 10 30 CBEELO C[N@H+]1CCO[C@@H](CNS(=O)(=O)c2cncc(C#N)c2)C1 ZINC000289962939 352670493 /nfs/dbraw/zinc/67/04/93/352670493.db2.gz WQFBQUXBDMUGJA-NSHDSACASA-N 1 2 296.352 -0.438 10 30 CBEELO C#CCNC(=O)CNc1[nH+]cnc(-n2cccn2)c1N ZINC000302745843 220325553 /nfs/dbraw/zinc/32/55/53/220325553.db2.gz SBUYXYXGBUBEKX-UHFFFAOYSA-N 1 2 271.284 -0.594 10 30 CBEELO [O-]C(=[NH+]CCn1cncn1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000329720610 220342028 /nfs/dbraw/zinc/34/20/28/220342028.db2.gz DQKNGSPPQKLHBF-LBPRGKRZSA-N 1 2 294.359 -0.401 10 30 CBEELO O=C(NCCn1cncn1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000329720610 220342031 /nfs/dbraw/zinc/34/20/31/220342031.db2.gz DQKNGSPPQKLHBF-LBPRGKRZSA-N 1 2 294.359 -0.401 10 30 CBEELO CNC(=O)C1CN(C(=O)[C@@H](C)[NH+]2CCOCC2)C1 ZINC000329817462 220343666 /nfs/dbraw/zinc/34/36/66/220343666.db2.gz FIUIKQFZQJEPHO-SECBINFHSA-N 1 2 255.318 -0.248 10 30 CBEELO C#CCC(C)(C)C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000184345381 656093819 /nfs/dbraw/zinc/09/38/19/656093819.db2.gz KLGFSAMJKRZAIZ-LBPRGKRZSA-N 1 2 268.357 -0.155 10 30 CBEELO Cn1cc(C#N)cc1C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000175907629 352059763 /nfs/dbraw/zinc/05/97/63/352059763.db2.gz BYSNWHZAZUTJRC-LLVKDONJSA-N 1 2 262.313 -0.043 10 30 CBEELO Cn1cc(C#N)cc1C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000175907629 352059765 /nfs/dbraw/zinc/05/97/65/352059765.db2.gz BYSNWHZAZUTJRC-LLVKDONJSA-N 1 2 262.313 -0.043 10 30 CBEELO C#CCCCS(=O)(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000375255846 353756962 /nfs/dbraw/zinc/75/69/62/353756962.db2.gz JPFMRBIYUZBOHS-NSHDSACASA-N 1 2 260.359 -0.350 10 30 CBEELO C#CCCCS(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000375255846 353756965 /nfs/dbraw/zinc/75/69/65/353756965.db2.gz JPFMRBIYUZBOHS-NSHDSACASA-N 1 2 260.359 -0.350 10 30 CBEELO C#CCCS(=O)(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000377341307 353778709 /nfs/dbraw/zinc/77/87/09/353778709.db2.gz CWNSUUHYENNDFY-GFCCVEGCSA-N 1 2 272.370 -0.254 10 30 CBEELO C[C@H](C#N)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000109451915 220203458 /nfs/dbraw/zinc/20/34/58/220203458.db2.gz UJDJGBOPPQJBAM-OLZOCXBDSA-N 1 2 280.372 -0.237 10 30 CBEELO C=CCN(CCO)c1cc(N2CCN(C)C(=O)C2)nc[nH+]1 ZINC000302579404 220325238 /nfs/dbraw/zinc/32/52/38/220325238.db2.gz SAHBSNYPMDNNET-UHFFFAOYSA-N 1 2 291.355 -0.260 10 30 CBEELO C=CCN(CCO)c1cc(N2CCN(C)C(=O)C2)[nH+]cn1 ZINC000302579404 220325244 /nfs/dbraw/zinc/32/52/44/220325244.db2.gz SAHBSNYPMDNNET-UHFFFAOYSA-N 1 2 291.355 -0.260 10 30 CBEELO CC(=O)NC1CN(C(=O)[C@@H](C)[NH+]2CCOCC2)C1 ZINC000329902152 220344812 /nfs/dbraw/zinc/34/48/12/220344812.db2.gz HLUQREBCYXCICU-SECBINFHSA-N 1 2 255.318 -0.106 10 30 CBEELO C[NH+]1CCN(C[C@@]2(C#N)C[C@H]2S(C)(=O)=O)CC1 ZINC000725263736 545083721 /nfs/dbraw/zinc/08/37/21/545083721.db2.gz FEPALDZBUKNZPN-MNOVXSKESA-N 1 2 257.359 -0.439 10 30 CBEELO C#CCCCC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000191922124 656100812 /nfs/dbraw/zinc/10/08/12/656100812.db2.gz ALBSADUUESJSTC-GFCCVEGCSA-N 1 2 254.330 -0.401 10 30 CBEELO N#Cc1cccc([C@H]2CN(S(N)(=O)=O)CC[NH2+]2)c1 ZINC000616655727 356106635 /nfs/dbraw/zinc/10/66/35/356106635.db2.gz ZNGZRVOWFYAPIL-LLVKDONJSA-N 1 2 266.326 -0.292 10 30 CBEELO N#Cc1ccc([C@@H]2CN(S(N)(=O)=O)CC[NH2+]2)cc1 ZINC000616634903 356103630 /nfs/dbraw/zinc/10/36/30/356103630.db2.gz CPTARFZPRIZJFO-NSHDSACASA-N 1 2 266.326 -0.292 10 30 CBEELO N#Cc1cccc(NC(=O)C[N@H+]2C[C@@H](O)C[C@@H]2CO)c1 ZINC000179169438 189174569 /nfs/dbraw/zinc/17/45/69/189174569.db2.gz PWILFCYOYIKGRU-OLZOCXBDSA-N 1 2 275.308 -0.076 10 30 CBEELO N#Cc1cccc(NC(=O)C[N@@H+]2C[C@@H](O)C[C@@H]2CO)c1 ZINC000179169438 189174570 /nfs/dbraw/zinc/17/45/70/189174570.db2.gz PWILFCYOYIKGRU-OLZOCXBDSA-N 1 2 275.308 -0.076 10 30 CBEELO Cn1cc(CN2CCC[N@H+](CC(=O)NCC#N)CC2)cn1 ZINC000108867706 220202722 /nfs/dbraw/zinc/20/27/22/220202722.db2.gz WBYLOUCMOMMHHD-UHFFFAOYSA-N 1 2 290.371 -0.432 10 30 CBEELO Cn1cc(CN2CCC[N@@H+](CC(=O)NCC#N)CC2)cn1 ZINC000108867706 220202728 /nfs/dbraw/zinc/20/27/28/220202728.db2.gz WBYLOUCMOMMHHD-UHFFFAOYSA-N 1 2 290.371 -0.432 10 30 CBEELO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000247083277 220238748 /nfs/dbraw/zinc/23/87/48/220238748.db2.gz HCZYUUXULUTRLS-QWHCGFSZSA-N 1 2 276.340 -0.278 10 30 CBEELO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000247083277 220238751 /nfs/dbraw/zinc/23/87/51/220238751.db2.gz HCZYUUXULUTRLS-QWHCGFSZSA-N 1 2 276.340 -0.278 10 30 CBEELO O=C(NC[C@H](O)C[NH+]1CCOCC1)N1CCSCC1 ZINC000329098240 220332213 /nfs/dbraw/zinc/33/22/13/220332213.db2.gz YTOSZBJJBUXYPY-NSHDSACASA-N 1 2 289.401 -0.358 10 30 CBEELO [O-]C(=[NH+]CCn1cncn1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000329720609 220342234 /nfs/dbraw/zinc/34/22/34/220342234.db2.gz DQKNGSPPQKLHBF-GFCCVEGCSA-N 1 2 294.359 -0.401 10 30 CBEELO O=C(NCCn1cncn1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000329720609 220342236 /nfs/dbraw/zinc/34/22/36/220342236.db2.gz DQKNGSPPQKLHBF-GFCCVEGCSA-N 1 2 294.359 -0.401 10 30 CBEELO C[NH+](C)C1(C#N)CCN(S(=O)(=O)C2COC2)CC1 ZINC000330203686 220350889 /nfs/dbraw/zinc/35/08/89/220350889.db2.gz CDEAGJVAQCBSKK-UHFFFAOYSA-N 1 2 273.358 -0.365 10 30 CBEELO CC[NH+]1CCN(C[C@]2(C#N)C[C@H]2S(C)(=O)=O)CC1 ZINC000725263727 545083790 /nfs/dbraw/zinc/08/37/90/545083790.db2.gz DALGHSKFRKHIOM-VXGBXAGGSA-N 1 2 271.386 -0.049 10 30 CBEELO C[N@@H+]1CCO[C@H](CNS(=O)(=O)CCCCC#N)C1 ZINC000170888379 329069468 /nfs/dbraw/zinc/06/94/68/329069468.db2.gz RGZOTMYCJWOCMC-LLVKDONJSA-N 1 2 275.374 -0.070 10 30 CBEELO C[N@H+]1CCO[C@H](CNS(=O)(=O)CCCCC#N)C1 ZINC000170888379 329069469 /nfs/dbraw/zinc/06/94/69/329069469.db2.gz RGZOTMYCJWOCMC-LLVKDONJSA-N 1 2 275.374 -0.070 10 30 CBEELO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@H](CO)C2)cc1 ZINC000094268385 351763198 /nfs/dbraw/zinc/76/31/98/351763198.db2.gz BMEYMIHROVZWJB-HIFRSBDPSA-N 1 2 292.335 -0.009 10 30 CBEELO N#Cc1ccc(OC[C@H](O)C[N@H+]2CCO[C@H](CO)C2)cc1 ZINC000094268385 351763200 /nfs/dbraw/zinc/76/32/00/351763200.db2.gz BMEYMIHROVZWJB-HIFRSBDPSA-N 1 2 292.335 -0.009 10 30 CBEELO N#Cc1ccc(OC[C@@H](O)C[N@H+]2CCOC[C@@H]2CO)cc1 ZINC000168130364 351992686 /nfs/dbraw/zinc/99/26/86/351992686.db2.gz MHLNJYPTJHRULR-KBPBESRZSA-N 1 2 292.335 -0.009 10 30 CBEELO N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCOC[C@@H]2CO)cc1 ZINC000168130364 351992688 /nfs/dbraw/zinc/99/26/88/351992688.db2.gz MHLNJYPTJHRULR-KBPBESRZSA-N 1 2 292.335 -0.009 10 30 CBEELO C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000367164047 353680616 /nfs/dbraw/zinc/68/06/16/353680616.db2.gz FXCZOMCAHOIIKS-WDEREUQCSA-N 1 2 290.389 -0.615 10 30 CBEELO C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000367164047 353680618 /nfs/dbraw/zinc/68/06/18/353680618.db2.gz FXCZOMCAHOIIKS-WDEREUQCSA-N 1 2 290.389 -0.615 10 30 CBEELO C=C[C@](C)(O)CC(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000356942454 373165644 /nfs/dbraw/zinc/16/56/44/373165644.db2.gz YCXQQXNRYQEKQG-MDZLAQPJSA-N 1 2 254.330 -0.145 10 30 CBEELO C=C[C@](C)(O)CC(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000356942454 373165650 /nfs/dbraw/zinc/16/56/50/373165650.db2.gz YCXQQXNRYQEKQG-MDZLAQPJSA-N 1 2 254.330 -0.145 10 30 CBEELO O=C(C#Cc1ccccc1)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000128122190 220209751 /nfs/dbraw/zinc/20/97/51/220209751.db2.gz AVUVLAHKCAGELA-OAHLLOKOSA-N 1 2 288.347 -0.153 10 30 CBEELO C=CCOCCCC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000128054400 333641043 /nfs/dbraw/zinc/64/10/43/333641043.db2.gz 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/nfs/dbraw/zinc/11/66/12/352116612.db2.gz QVMLEYNGURNBLH-CHWSQXEVSA-N 1 2 275.308 -0.076 10 30 CBEELO C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000367164046 353680861 /nfs/dbraw/zinc/68/08/61/353680861.db2.gz FXCZOMCAHOIIKS-QWRGUYRKSA-N 1 2 290.389 -0.615 10 30 CBEELO C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000367164046 353680864 /nfs/dbraw/zinc/68/08/64/353680864.db2.gz FXCZOMCAHOIIKS-QWRGUYRKSA-N 1 2 290.389 -0.615 10 30 CBEELO C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000369115826 353687558 /nfs/dbraw/zinc/68/75/58/353687558.db2.gz JUMPLTZRYMAEEJ-GHMZBOCLSA-N 1 2 290.389 -0.757 10 30 CBEELO C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000369115826 353687562 /nfs/dbraw/zinc/68/75/62/353687562.db2.gz JUMPLTZRYMAEEJ-GHMZBOCLSA-N 1 2 290.389 -0.757 10 30 CBEELO C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000369115834 353688100 /nfs/dbraw/zinc/68/81/00/353688100.db2.gz JUMPLTZRYMAEEJ-WDEREUQCSA-N 1 2 290.389 -0.757 10 30 CBEELO C[C@@H](C#N)CN(C)S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000369115834 353688105 /nfs/dbraw/zinc/68/81/05/353688105.db2.gz JUMPLTZRYMAEEJ-WDEREUQCSA-N 1 2 290.389 -0.757 10 30 CBEELO C=C[C@](C)(O)CC(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000356942453 373166393 /nfs/dbraw/zinc/16/63/93/373166393.db2.gz YCXQQXNRYQEKQG-LOWVWBTDSA-N 1 2 254.330 -0.145 10 30 CBEELO C=C[C@](C)(O)CC(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000356942453 373166405 /nfs/dbraw/zinc/16/64/05/373166405.db2.gz YCXQQXNRYQEKQG-LOWVWBTDSA-N 1 2 254.330 -0.145 10 30 CBEELO C#CCOCCC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000153740740 220213197 /nfs/dbraw/zinc/21/31/97/220213197.db2.gz UUDISIBXCTUONW-ZDUSSCGKSA-N 1 2 266.341 -0.041 10 30 CBEELO CN(CCC#N)S(=O)(=O)c1ccc(NN)[nH+]c1 ZINC000021505971 171307596 /nfs/dbraw/zinc/30/75/96/171307596.db2.gz XNMZKGITGYHKEM-UHFFFAOYSA-N 1 2 255.303 -0.099 10 30 CBEELO C=CC[C@@H](CO)NC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000182936403 544483098 /nfs/dbraw/zinc/48/30/98/544483098.db2.gz HJKCTQUEEABUMT-NEPJUHHUSA-N 1 2 271.361 -0.057 10 30 CBEELO C=CC[C@H](CO)NC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000182936425 544483381 /nfs/dbraw/zinc/48/33/81/544483381.db2.gz HJKCTQUEEABUMT-NWDGAFQWSA-N 1 2 271.361 -0.057 10 30 CBEELO C=CC[C@H](CO)NC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000182936443 544483535 /nfs/dbraw/zinc/48/35/35/544483535.db2.gz HJKCTQUEEABUMT-VXGBXAGGSA-N 1 2 271.361 -0.057 10 30 CBEELO C[NH+]1CCN(C[C@]2(C#N)C[C@H]2S(C)(=O)=O)CC1 ZINC000725263735 545083675 /nfs/dbraw/zinc/08/36/75/545083675.db2.gz FEPALDZBUKNZPN-GHMZBOCLSA-N 1 2 257.359 -0.439 10 30 CBEELO C#CCOCCC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000119040970 582117260 /nfs/dbraw/zinc/11/72/60/582117260.db2.gz HPHLTJJDHWZNKX-GFCCVEGCSA-N 1 2 254.330 -0.137 10 30 CBEELO C#CCCCCC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000179731011 656090424 /nfs/dbraw/zinc/09/04/24/656090424.db2.gz GQOVATGCGLVDRZ-ZDUSSCGKSA-N 1 2 268.357 -0.011 10 30 CBEELO C#CCC(C)(C)C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000184345392 656093876 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