smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@H]1COC[C@H]1[N@@H+]1CCC[NH2+]CC1 206036318 582513633 /nfs/dbraw/zinc/51/36/33/582513633.db2.gz OMLCKZIESCBVHS-BDAKNGLRSA-N 2 2 186.255 -0.959 40 0 ABABLP O[C@H]1COC[C@H]1[N@H+]1CCC[NH2+]CC1 206036318 582513635 /nfs/dbraw/zinc/51/36/35/582513635.db2.gz OMLCKZIESCBVHS-BDAKNGLRSA-N 2 2 186.255 -0.959 40 0 ABABLP CNC(=O)[C@@H]1CC[NH2+]C[C@@H]1[NH+](C)C 217682958 490068364 /nfs/dbraw/zinc/06/83/64/490068364.db2.gz ZSSHUSDJMLHHEQ-SFYZADRCSA-N 2 2 185.271 -0.728 40 0 ABABLP CNC(=O)[C@H]1CC[NH2+]C[C@@H]1[NH+](C)C 217683040 490068597 /nfs/dbraw/zinc/06/85/97/490068597.db2.gz ZSSHUSDJMLHHEQ-YUMQZZPRSA-N 2 2 185.271 -0.728 40 0 ABABLP Cc1c(C[NH2+]CC[NH3+])cnn1C 19957628 343064904 /nfs/dbraw/zinc/06/49/04/343064904.db2.gz VZULEKIYLBCQDJ-UHFFFAOYSA-N 2 2 168.244 -0.223 40 0 ABABLP C[NH+](C)C[C@@H]1C[NH2+]CCN1 34338887 343117200 /nfs/dbraw/zinc/11/72/00/343117200.db2.gz ZDTZPDVSTZEURY-ZETCQYMHSA-N 2 2 143.234 -0.891 40 0 ABABLP C[N@@H+]1CCC[C@@H]1C[NH2+]CCO 38415898 343188316 /nfs/dbraw/zinc/18/83/16/343188316.db2.gz JYXRUWBKRHYFJT-MRVPVSSYSA-N 2 2 158.245 -0.338 40 0 ABABLP C[N@@H+]1CCc2nc(NN)[nH+]cc2C1 49474157 343275769 /nfs/dbraw/zinc/27/57/69/343275769.db2.gz NXHKMMPGBVHXAA-UHFFFAOYSA-N 2 2 179.227 -0.250 40 0 ABABLP C[N@H+]1CCc2nc(NN)[nH+]cc2C1 49474157 343275770 /nfs/dbraw/zinc/27/57/70/343275770.db2.gz NXHKMMPGBVHXAA-UHFFFAOYSA-N 2 2 179.227 -0.250 40 0 ABABLP CN(C)C(=O)[C@@H]1C[NH2+]CC[N@@H+](C)C1 72344422 343569879 /nfs/dbraw/zinc/56/98/79/343569879.db2.gz BDOQZWQSLYJBLE-MRVPVSSYSA-N 2 2 185.271 -0.774 40 0 ABABLP C1CC[NH2+]C[NH2+]C1 34085440 166092603 /nfs/dbraw/zinc/09/26/03/166092603.db2.gz ZBOWKDHBOFMERX-UHFFFAOYSA-N 2 2 100.165 -0.083 40 0 ABABLP C1C[NH2+][C@H]2COC[C@@H]2[NH2+]C1 24513500 166096683 /nfs/dbraw/zinc/09/66/83/166096683.db2.gz RUTIBKBPTBHYAE-BQBZGAKWSA-N 2 2 142.202 -0.663 40 0 ABABLP C1C[NH2+][C@@H]2COC[C@H]2[NH2+]C1 24513503 166097251 /nfs/dbraw/zinc/09/72/51/166097251.db2.gz RUTIBKBPTBHYAE-RNFRBKRXSA-N 2 2 142.202 -0.663 40 0 ABABLP C1C[NH2+][C@@H]2COC[C@@H]2[NH2+]C1 24513498 166097998 /nfs/dbraw/zinc/09/79/98/166097998.db2.gz RUTIBKBPTBHYAE-KNVOCYPGSA-N 2 2 142.202 -0.663 40 0 ABABLP C1COC[C@@H](C[C@@H]2COCC[NH2+]2)[NH2+]1 1675425 166100285 /nfs/dbraw/zinc/10/02/85/166100285.db2.gz FFAOISBQWFSNBA-RKDXNWHRSA-N 2 2 186.255 -0.647 40 0 ABABLP C1COC[C@H](C[C@H]2COCC[NH2+]2)[NH2+]1 1675424 166100416 /nfs/dbraw/zinc/10/04/16/166100416.db2.gz FFAOISBQWFSNBA-IUCAKERBSA-N 2 2 186.255 -0.647 40 0 ABABLP C1COC[C@H](C[C@@H]2COCC[NH2+]2)[NH2+]1 1675423 166101986 /nfs/dbraw/zinc/10/19/86/166101986.db2.gz FFAOISBQWFSNBA-DTORHVGOSA-N 2 2 186.255 -0.647 40 0 ABABLP CC(=O)C[NH+]1CCC([NH3+])CC1 50878222 166244292 /nfs/dbraw/zinc/24/42/92/166244292.db2.gz ZZNQZKTXCLJFQR-UHFFFAOYSA-N 2 2 156.229 -0.002 40 0 ABABLP CC(=O)N(C)[C@H]1CC[N@H+](CC[NH3+])C1 79416673 166251451 /nfs/dbraw/zinc/25/14/51/166251451.db2.gz CXNJQWUYSLZOAI-VIFPVBQESA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)N(C)[C@H]1CC[N@@H+](CC[NH3+])C1 79416673 166251452 /nfs/dbraw/zinc/25/14/52/166251452.db2.gz CXNJQWUYSLZOAI-VIFPVBQESA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)N(C)C[C@@H]1CC[N@H+](CC[NH3+])C1 79416685 166251547 /nfs/dbraw/zinc/25/15/47/166251547.db2.gz FJCWKWMIBKFEPL-JTQLQIEISA-N 2 2 199.298 -0.255 40 0 ABABLP CC(=O)N(C)C[C@@H]1CC[N@@H+](CC[NH3+])C1 79416685 166251548 /nfs/dbraw/zinc/25/15/48/166251548.db2.gz FJCWKWMIBKFEPL-JTQLQIEISA-N 2 2 199.298 -0.255 40 0 ABABLP CC(=O)N(C)[C@@H]1CCC[N@H+](CC[NH3+])C1 79416696 166251795 /nfs/dbraw/zinc/25/17/95/166251795.db2.gz GWKCMQWQIGOBOD-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)[C@@H]1CCC[N@@H+](CC[NH3+])C1 79416696 166251799 /nfs/dbraw/zinc/25/17/99/166251799.db2.gz GWKCMQWQIGOBOD-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)C1CC[NH+](CC[NH3+])CC1 79416704 166252496 /nfs/dbraw/zinc/25/24/96/166252496.db2.gz IKFJJQKMWUDPHT-UHFFFAOYSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)C[C@H]1CCC[N@@H+]1CC[NH3+] 79416682 166252516 /nfs/dbraw/zinc/25/25/16/166252516.db2.gz OHAFSOVRPPKXHV-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)C[C@H]1CCC[N@H+]1CC[NH3+] 79416682 166252517 /nfs/dbraw/zinc/25/25/17/166252517.db2.gz OHAFSOVRPPKXHV-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)C[C@H]1CC[N@H+](CC[NH3+])C1 79416689 166252543 /nfs/dbraw/zinc/25/25/43/166252543.db2.gz FJCWKWMIBKFEPL-SNVBAGLBSA-N 2 2 199.298 -0.255 40 0 ABABLP CC(=O)N(C)C[C@H]1CC[N@@H+](CC[NH3+])C1 79416689 166252544 /nfs/dbraw/zinc/25/25/44/166252544.db2.gz FJCWKWMIBKFEPL-SNVBAGLBSA-N 2 2 199.298 -0.255 40 0 ABABLP CC(=O)N(C)[C@H]1CCC[N@H+](CC[NH3+])C1 79416700 166252600 /nfs/dbraw/zinc/25/26/00/166252600.db2.gz GWKCMQWQIGOBOD-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)[C@H]1CCC[N@@H+](CC[NH3+])C1 79416700 166252601 /nfs/dbraw/zinc/25/26/01/166252601.db2.gz GWKCMQWQIGOBOD-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)C[C@@H]1CCC[N@@H+]1CC[NH3+] 79416678 166252909 /nfs/dbraw/zinc/25/29/09/166252909.db2.gz OHAFSOVRPPKXHV-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)C[C@@H]1CCC[N@H+]1CC[NH3+] 79416678 166252913 /nfs/dbraw/zinc/25/29/13/166252913.db2.gz OHAFSOVRPPKXHV-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N(C)[C@@H]1CC[N@H+](CC[NH3+])C1 79416670 166253027 /nfs/dbraw/zinc/25/30/27/166253027.db2.gz CXNJQWUYSLZOAI-SECBINFHSA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)N(C)[C@@H]1CC[N@@H+](CC[NH3+])C1 79416670 166253030 /nfs/dbraw/zinc/25/30/30/166253030.db2.gz CXNJQWUYSLZOAI-SECBINFHSA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)N1CCC[C@H]([N@H+](C)CC[NH3+])C1 79405571 166260885 /nfs/dbraw/zinc/26/08/85/166260885.db2.gz GGTNWKZULZQEOT-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CCC[C@H]([N@@H+](C)CC[NH3+])C1 79405571 166260887 /nfs/dbraw/zinc/26/08/87/166260887.db2.gz GGTNWKZULZQEOT-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CCC[C@@H]1C[N@H+](C)CC[NH3+] 79405552 166261507 /nfs/dbraw/zinc/26/15/07/166261507.db2.gz IOFOORQUINDVGD-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CCC[C@@H]1C[N@@H+](C)CC[NH3+] 79405552 166261509 /nfs/dbraw/zinc/26/15/09/166261509.db2.gz IOFOORQUINDVGD-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CCC[C@H]1C[N@H+](C)CC[NH3+] 79405554 166261693 /nfs/dbraw/zinc/26/16/93/166261693.db2.gz IOFOORQUINDVGD-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CCC[C@H]1C[N@@H+](C)CC[NH3+] 79405554 166261697 /nfs/dbraw/zinc/26/16/97/166261697.db2.gz IOFOORQUINDVGD-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CCC[C@@H]([N@H+](C)CC[NH3+])C1 79405578 166261890 /nfs/dbraw/zinc/26/18/90/166261890.db2.gz GGTNWKZULZQEOT-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CCC[C@@H]([N@@H+](C)CC[NH3+])C1 79405578 166261892 /nfs/dbraw/zinc/26/18/92/166261892.db2.gz GGTNWKZULZQEOT-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC(=O)N1CC[C@@H]([N@H+](C)CC[NH3+])C1 79405549 166264277 /nfs/dbraw/zinc/26/42/77/166264277.db2.gz IVRQOVBYQKYOPV-SECBINFHSA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)N1CC[C@@H]([N@@H+](C)CC[NH3+])C1 79405549 166264279 /nfs/dbraw/zinc/26/42/79/166264279.db2.gz IVRQOVBYQKYOPV-SECBINFHSA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)N1CC[C@H]([N@H+](C)CC[NH3+])C1 79405546 166265397 /nfs/dbraw/zinc/26/53/97/166265397.db2.gz IVRQOVBYQKYOPV-VIFPVBQESA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)N1CC[C@H]([N@@H+](C)CC[NH3+])C1 79405546 166265399 /nfs/dbraw/zinc/26/53/99/166265399.db2.gz IVRQOVBYQKYOPV-VIFPVBQESA-N 2 2 185.271 -0.502 40 0 ABABLP CC(=O)NC1CC[NH+](CC[NH3+])CC1 79416647 166269124 /nfs/dbraw/zinc/26/91/24/166269124.db2.gz LOZCRFJDASFODH-UHFFFAOYSA-N 2 2 185.271 -0.454 40 0 ABABLP CC(=O)NCC1CC[NH+](CC[NH3+])CC1 83320861 166271109 /nfs/dbraw/zinc/27/11/09/166271109.db2.gz XGNWLRIEBUADEO-UHFFFAOYSA-N 2 2 199.298 -0.207 40 0 ABABLP CC(=O)NC[C@H]1CCC[N@H+](CC[NH3+])C1 79416667 166274721 /nfs/dbraw/zinc/27/47/21/166274721.db2.gz BFYIZKWIPVFJGF-SNVBAGLBSA-N 2 2 199.298 -0.207 40 0 ABABLP CC(=O)NC[C@H]1CCC[N@@H+](CC[NH3+])C1 79416667 166274725 /nfs/dbraw/zinc/27/47/25/166274725.db2.gz BFYIZKWIPVFJGF-SNVBAGLBSA-N 2 2 199.298 -0.207 40 0 ABABLP CC(=O)NC[C@@H]1CCC[N@@H+]1CC[NH3+] 79416628 166275353 /nfs/dbraw/zinc/27/53/53/166275353.db2.gz UQPMNOFBDALPDW-VIFPVBQESA-N 2 2 185.271 -0.454 40 0 ABABLP CC(=O)NC[C@@H]1CCC[N@H+]1CC[NH3+] 79416628 166275357 /nfs/dbraw/zinc/27/53/57/166275357.db2.gz UQPMNOFBDALPDW-VIFPVBQESA-N 2 2 185.271 -0.454 40 0 ABABLP CC(=O)NC[C@@H]1CCCC[N@@H+]1CC[NH3+] 79416650 166275435 /nfs/dbraw/zinc/27/54/35/166275435.db2.gz DYUGLJOBHZWUPH-JTQLQIEISA-N 2 2 199.298 -0.064 40 0 ABABLP CC(=O)NC[C@@H]1CCCC[N@H+]1CC[NH3+] 79416650 166275437 /nfs/dbraw/zinc/27/54/37/166275437.db2.gz DYUGLJOBHZWUPH-JTQLQIEISA-N 2 2 199.298 -0.064 40 0 ABABLP CC(=O)NC[C@@H]1CCC[N@H+](CC[NH3+])C1 79416663 166275502 /nfs/dbraw/zinc/27/55/02/166275502.db2.gz BFYIZKWIPVFJGF-JTQLQIEISA-N 2 2 199.298 -0.207 40 0 ABABLP CC(=O)NC[C@@H]1CCC[N@@H+](CC[NH3+])C1 79416663 166275503 /nfs/dbraw/zinc/27/55/03/166275503.db2.gz BFYIZKWIPVFJGF-JTQLQIEISA-N 2 2 199.298 -0.207 40 0 ABABLP CC(=O)NC[C@@H]1CC[N@H+](CC[NH3+])C1 79416635 166275599 /nfs/dbraw/zinc/27/55/99/166275599.db2.gz URXAWQWOROVUMU-VIFPVBQESA-N 2 2 185.271 -0.597 40 0 ABABLP CC(=O)NC[C@@H]1CC[N@@H+](CC[NH3+])C1 79416635 166275600 /nfs/dbraw/zinc/27/56/00/166275600.db2.gz URXAWQWOROVUMU-VIFPVBQESA-N 2 2 185.271 -0.597 40 0 ABABLP CC(=O)NC[C@H]1CCCC[N@@H+]1CC[NH3+] 79416659 166275606 /nfs/dbraw/zinc/27/56/06/166275606.db2.gz DYUGLJOBHZWUPH-SNVBAGLBSA-N 2 2 199.298 -0.064 40 0 ABABLP CC(=O)NC[C@H]1CCCC[N@H+]1CC[NH3+] 79416659 166275607 /nfs/dbraw/zinc/27/56/07/166275607.db2.gz DYUGLJOBHZWUPH-SNVBAGLBSA-N 2 2 199.298 -0.064 40 0 ABABLP CC(=O)NC[C@H]1CC[N@H+](CC[NH3+])C1 79416637 166275946 /nfs/dbraw/zinc/27/59/46/166275946.db2.gz URXAWQWOROVUMU-SECBINFHSA-N 2 2 185.271 -0.597 40 0 ABABLP CC(=O)NC[C@H]1CC[N@@H+](CC[NH3+])C1 79416637 166275948 /nfs/dbraw/zinc/27/59/48/166275948.db2.gz URXAWQWOROVUMU-SECBINFHSA-N 2 2 185.271 -0.597 40 0 ABABLP CC(=O)NC[C@H]1CCC[N@@H+]1CC[NH3+] 79416631 166275988 /nfs/dbraw/zinc/27/59/88/166275988.db2.gz UQPMNOFBDALPDW-SECBINFHSA-N 2 2 185.271 -0.454 40 0 ABABLP CC(=O)NC[C@H]1CCC[N@H+]1CC[NH3+] 79416631 166275991 /nfs/dbraw/zinc/27/59/91/166275991.db2.gz UQPMNOFBDALPDW-SECBINFHSA-N 2 2 185.271 -0.454 40 0 ABABLP CC(=O)N[C@@H]1CC[N@H+](CC[NH3+])C1 79416621 166279938 /nfs/dbraw/zinc/27/99/38/166279938.db2.gz NKNKAXVZBNGAAZ-MRVPVSSYSA-N 2 2 171.244 -0.845 40 0 ABABLP CC(=O)N[C@@H]1CC[N@@H+](CC[NH3+])C1 79416621 166279939 /nfs/dbraw/zinc/27/99/39/166279939.db2.gz NKNKAXVZBNGAAZ-MRVPVSSYSA-N 2 2 171.244 -0.845 40 0 ABABLP CC(=O)N[C@H]1CC[N@H+](CC[NH3+])C1 79416624 166283101 /nfs/dbraw/zinc/28/31/01/166283101.db2.gz NKNKAXVZBNGAAZ-QMMMGPOBSA-N 2 2 171.244 -0.845 40 0 ABABLP CC(=O)N[C@H]1CC[N@@H+](CC[NH3+])C1 79416624 166283102 /nfs/dbraw/zinc/28/31/02/166283102.db2.gz NKNKAXVZBNGAAZ-QMMMGPOBSA-N 2 2 171.244 -0.845 40 0 ABABLP CCN(C(C)=O)[C@@H]1CC[N@H+](CC[NH3+])C1 79416726 167129301 /nfs/dbraw/zinc/12/93/01/167129301.db2.gz QTAOLUJHSTVPFN-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CCN(C(C)=O)[C@@H]1CC[N@@H+](CC[NH3+])C1 79416726 167129305 /nfs/dbraw/zinc/12/93/05/167129305.db2.gz QTAOLUJHSTVPFN-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CCN(C(C)=O)[C@H]1CC[N@H+](CC[NH3+])C1 79416733 167131630 /nfs/dbraw/zinc/13/16/30/167131630.db2.gz QTAOLUJHSTVPFN-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CCN(C(C)=O)[C@H]1CC[N@@H+](CC[NH3+])C1 79416733 167131634 /nfs/dbraw/zinc/13/16/34/167131634.db2.gz QTAOLUJHSTVPFN-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC[NH+](CC)CC[C@H]([NH3+])C(N)=O 62440190 167166175 /nfs/dbraw/zinc/16/61/75/167166175.db2.gz UCFLJQCRPNLLRI-ZETCQYMHSA-N 2 2 173.260 -0.469 40 0 ABABLP CC[NH+](CC)CC[C@@H]([NH3+])C(N)=O 62440192 167166212 /nfs/dbraw/zinc/16/62/12/167166212.db2.gz UCFLJQCRPNLLRI-SSDOTTSWSA-N 2 2 173.260 -0.469 40 0 ABABLP CC[NH+](CC)[C@](C)(O)C[NH3+] 22468833 167173235 /nfs/dbraw/zinc/17/32/35/167173235.db2.gz QZZKDGZZTSNTHY-SSDOTTSWSA-N 2 2 146.234 -0.005 40 0 ABABLP CC[NH+](CC)[C@@](C)(O)C[NH3+] 22859801 167174997 /nfs/dbraw/zinc/17/49/97/167174997.db2.gz QZZKDGZZTSNTHY-ZETCQYMHSA-N 2 2 146.234 -0.005 40 0 ABABLP CC[N@H+](CC[NH3+])[C@H]1CCN(C(C)=O)C1 79422673 167182820 /nfs/dbraw/zinc/18/28/20/167182820.db2.gz DXMFQCPKTDLYLR-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC[N@@H+](CC[NH3+])[C@H]1CCN(C(C)=O)C1 79422673 167182822 /nfs/dbraw/zinc/18/28/22/167182822.db2.gz DXMFQCPKTDLYLR-JTQLQIEISA-N 2 2 199.298 -0.112 40 0 ABABLP CC[N@H+](CC[NH3+])[C@@H]1CCN(C(C)=O)C1 79422670 167183801 /nfs/dbraw/zinc/18/38/01/167183801.db2.gz DXMFQCPKTDLYLR-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC[N@@H+](CC[NH3+])[C@@H]1CCN(C(C)=O)C1 79422670 167183803 /nfs/dbraw/zinc/18/38/03/167183803.db2.gz DXMFQCPKTDLYLR-SNVBAGLBSA-N 2 2 199.298 -0.112 40 0 ABABLP CC[N@@H+]1CCC[C@](N)(C[NH3+])C1 242620215 167207534 /nfs/dbraw/zinc/20/75/34/167207534.db2.gz PYFODKDWIOMBJH-QMMMGPOBSA-N 2 2 157.261 -0.242 40 0 ABABLP CC[N@H+]1CCC[C@](N)(C[NH3+])C1 242620215 167207536 /nfs/dbraw/zinc/20/75/36/167207536.db2.gz PYFODKDWIOMBJH-QMMMGPOBSA-N 2 2 157.261 -0.242 40 0 ABABLP CCNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 64876033 167250333 /nfs/dbraw/zinc/25/03/33/167250333.db2.gz YKUCRBNQGPNTPI-ZETCQYMHSA-N 2 2 182.227 -0.584 40 0 ABABLP CC[N@@H+]1CCC[C@@](N)(C[NH3+])C1 242620214 167209103 /nfs/dbraw/zinc/20/91/03/167209103.db2.gz PYFODKDWIOMBJH-MRVPVSSYSA-N 2 2 157.261 -0.242 40 0 ABABLP CC[N@H+]1CCC[C@@](N)(C[NH3+])C1 242620214 167209108 /nfs/dbraw/zinc/20/91/08/167209108.db2.gz PYFODKDWIOMBJH-MRVPVSSYSA-N 2 2 157.261 -0.242 40 0 ABABLP CCOC(=O)[C@@H]([NH3+])CC[NH3+] 5857424 167349494 /nfs/dbraw/zinc/34/94/94/167349494.db2.gz KKTHQDOMUYGOAS-YFKPBYRVSA-N 2 2 146.190 -0.774 40 0 ABABLP CCOC(=O)[C@H]([NH3+])CC[NH3+] 5856741 167358611 /nfs/dbraw/zinc/35/86/11/167358611.db2.gz KKTHQDOMUYGOAS-RXMQYKEDSA-N 2 2 146.190 -0.774 40 0 ABABLP C[NH2+]Cc1nc(C[NH3+])no1 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