smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncc([C@H](C)NC2CC[NH+](CC3CCCC3)CC2)s1 ZINC000090406351 1032398576 /nfs/dbraw/zinc/39/85/76/1032398576.db2.gz BBHNEKSQBMRIIB-ZDUSSCGKSA-N 2 0 307.507 3.757 10 0 DHAERP CCc1cc(NC[C@@H]2C[C@@H](C)[N@H+](Cc3ccccc3)C2)nc(C)n1 ZINC000302102866 336348626 /nfs/dbraw/zinc/34/86/26/336348626.db2.gz QLTSDDLMAWCGRW-QAPCUYQASA-N 2 0 324.472 3.670 10 0 DHAERP CCc1nccn1[C@@H]1CCC[N@H+](Cc2ccc(F)c(C)c2)C1 ZINC000122887793 337028015 /nfs/dbraw/zinc/02/80/15/337028015.db2.gz BTCFTHIGWDBKHF-MRXNPFEDSA-N 2 0 301.409 3.730 10 0 DHAERP COc1ccc([C@H](C)[C@H](C)[NH2+][C@@H]2CN(C(C)C)C[C@@H]2C)cc1 ZINC000246959684 341359213 /nfs/dbraw/zinc/35/92/13/341359213.db2.gz HTSLGHBNWDUJFS-CYJAXWMASA-N 2 0 304.478 3.506 10 0 DHAERP c1ccc2c(C[N@@H+]3CCCC4(CC[NH2+]CC4)CC3)ccnc2c1 ZINC000067588811 563488069 /nfs/dbraw/zinc/48/80/69/563488069.db2.gz DRTIMFXDMRWMNL-UHFFFAOYSA-N 2 0 309.457 3.591 10 0 DHAERP C[NH+](C)CCC[N@@H+](Cc1cccs1)C[C@@H]1CCOC(C)(C)C1 ZINC000021151195 182267608 /nfs/dbraw/zinc/26/76/08/182267608.db2.gz FJNNNSTWMRFJTC-MRXNPFEDSA-N 2 0 324.534 3.707 10 0 DHAERP [NH3+]C[C@@H]1C[N@H+](Cc2cccc(Cl)c2)C[C@H]1c1ccccc1 ZINC000261804506 332392083 /nfs/dbraw/zinc/39/20/83/332392083.db2.gz RCAHURJHQJTZHV-AEFFLSMTSA-N 2 0 300.833 3.514 10 0 DHAERP Cc1cccc2c(N3CCC[C@H]([NH+]4CCCC4)CC3)cc[nH+]c12 ZINC000301659409 336321302 /nfs/dbraw/zinc/32/13/02/336321302.db2.gz IVWZQSXVZUTDFN-KRWDZBQOSA-N 2 0 309.457 3.998 10 0 DHAERP CCSc1cccc(C[N@@H+]2CCC[C@H]2Cn2ccnc2C)c1 ZINC000186256253 337254956 /nfs/dbraw/zinc/25/49/56/337254956.db2.gz FKVOQPHBXLONJC-KRWDZBQOSA-N 2 0 315.486 3.968 10 0 DHAERP C[C@@H]([NH2+]CCCCC[NH2+][C@H](C)c1ccccn1)c1ccccn1 ZINC000181797969 525432262 /nfs/dbraw/zinc/43/22/62/525432262.db2.gz PNCVUAUFPWKMFZ-IAGOWNOFSA-N 2 0 312.461 3.648 10 0 DHAERP CCc1cc(NC[C@H]2C[C@H](C)[N@H+](Cc3ccccc3)C2)nc(C)n1 ZINC000302102465 336348647 /nfs/dbraw/zinc/34/86/47/336348647.db2.gz QLTSDDLMAWCGRW-MAUKXSAKSA-N 2 0 324.472 3.670 10 0 DHAERP NC(=[NH2+])c1ccc(-c2csc(-c3ccc(C(N)=[NH2+])cc3)c2)cc1 ZINC000090584494 185305052 /nfs/dbraw/zinc/30/50/52/185305052.db2.gz UYPLKQKDGJVOME-UHFFFAOYSA-N 2 0 320.421 3.650 10 0 DHAERP C[C@@H](c1ccc(C(F)(F)F)cc1)[N@@H+]1CC[C@H]([NH3+])C(C)(C)C1 ZINC000261804346 332390035 /nfs/dbraw/zinc/39/00/35/332390035.db2.gz YZRVNTRRKLBULQ-FZMZJTMJSA-N 2 0 300.368 3.826 10 0 DHAERP C[C@H](c1ccc(C(F)(F)F)cc1)[N@@H+]1CC[C@@H]([NH3+])C(C)(C)C1 ZINC000261804342 332390076 /nfs/dbraw/zinc/39/00/76/332390076.db2.gz YZRVNTRRKLBULQ-BXUZGUMPSA-N 2 0 300.368 3.826 10 0 DHAERP c1ccc(COc2cccc(CC[NH2+][C@@H]3CCC[NH2+]CC3)c2)cc1 ZINC000261549859 341332190 /nfs/dbraw/zinc/33/21/90/341332190.db2.gz KUPBPCQQZQZZOV-HXUWFJFHSA-N 2 0 324.468 3.540 10 0 DHAERP Cc1ccc([C@H](C)[NH2+]CCOCC[NH2+][C@@H](C)c2ccc(C)o2)o1 ZINC000182602255 525920990 /nfs/dbraw/zinc/92/09/90/525920990.db2.gz SXHPQVZHOICYRL-HOTGVXAUSA-N 2 0 320.433 3.507 10 0 DHAERP C([C@@H]1CCCO1)[N@H+](CC1CC[NH+](C2CCCC2)CC1)C1CCC1 ZINC000012094340 563361708 /nfs/dbraw/zinc/36/17/08/563361708.db2.gz SSIXSTSZBZZJBA-FQEVSTJZSA-N 2 0 320.521 3.675 10 0 DHAERP CC[C@H]([NH2+][C@@H]1CCC[C@H]1C[NH3+])c1ccc(Br)cc1 ZINC000251124998 334883917 /nfs/dbraw/zinc/88/39/17/334883917.db2.gz WZDBEOOAIDEPCW-AEGPPILISA-N 2 0 311.267 3.617 10 0 DHAERP CCSc1cccc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2C)c1 ZINC000186256230 337254919 /nfs/dbraw/zinc/25/49/19/337254919.db2.gz FKVOQPHBXLONJC-QGZVFWFLSA-N 2 0 315.486 3.968 10 0 DHAERP Cc1ccc([C@H](C)[NH2+][C@H](C)c2cccc(OCC[NH+](C)C)c2)o1 ZINC000158121576 525942585 /nfs/dbraw/zinc/94/25/85/525942585.db2.gz RAXCYZLPXVFNKG-CVEARBPZSA-N 2 0 316.445 3.940 10 0 DHAERP Clc1ccc(Cl)c(C[NH+]2CCC([C@@H]3CCC[NH2+]3)CC2)c1 ZINC000087761808 331791634 /nfs/dbraw/zinc/79/16/34/331791634.db2.gz HKMQJCCFBDEHIF-INIZCTEOSA-N 2 0 313.272 3.957 10 0 DHAERP Cc1cccc2c(N3CCC[C@@H]([NH+]4CCCC4)CC3)cc[nH+]c12 ZINC000301659410 336321393 /nfs/dbraw/zinc/32/13/93/336321393.db2.gz IVWZQSXVZUTDFN-QGZVFWFLSA-N 2 0 309.457 3.998 10 0 DHAERP Cc1ccc([C@@H](C)[NH2+]CCOCC[NH2+][C@H](C)c2ccc(C)o2)o1 ZINC000182602271 525726131 /nfs/dbraw/zinc/72/61/31/525726131.db2.gz SXHPQVZHOICYRL-HZPDHXFCSA-N 2 0 320.433 3.507 10 0 DHAERP CCc1nccn1[C@H]1CCC[N@H+](Cc2ccc(F)c(C)c2)C1 ZINC000122888061 337028007 /nfs/dbraw/zinc/02/80/07/337028007.db2.gz BTCFTHIGWDBKHF-INIZCTEOSA-N 2 0 301.409 3.730 10 0 DHAERP CC(C)c1cnc(CN2CC[C@@H](CNc3ccccn3)C2)s1 ZINC000183035673 337191068 /nfs/dbraw/zinc/19/10/68/337191068.db2.gz YUHWCZPERSCGEU-AWEZNQCLSA-N 2 0 316.474 3.596 10 0 DHAERP NC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])cc3)s2)cc1 ZINC000006536369 181351834 /nfs/dbraw/zinc/35/18/34/181351834.db2.gz UHNLSPPEMSHVID-UHFFFAOYSA-N 2 0 320.421 3.650 10 0 DHAERP CC[NH+](CC)CCNc1cc(N2CCCC2)[nH+]c2ccccc12 ZINC000253495212 202894132 /nfs/dbraw/zinc/89/41/32/202894132.db2.gz KIDOSIMXCQHVRG-UHFFFAOYSA-N 2 0 312.461 3.589 10 0 DHAERP [NH3+][C@@H]1CC[C@H]2C[N@H+](Cc3sc4ccccc4c3Cl)C[C@H]12 ZINC000261774172 332276338 /nfs/dbraw/zinc/27/63/38/332276338.db2.gz PANYOAJGWISSJP-WCFLWFBJSA-N 2 0 306.862 3.724 10 0 DHAERP Cc1cc(C[NH+]2CCC(C[NH3+])CC2)c(C)n1C1CCCCC1 ZINC000584636875 337379383 /nfs/dbraw/zinc/37/93/83/337379383.db2.gz HTYLFOBELMPSSM-UHFFFAOYSA-N 2 0 303.494 3.781 10 0 DHAERP Clc1ccc(C[NH+]2CCC([C@@H]3CCC[NH2+]3)CC2)c(Cl)c1 ZINC000063197519 331487960 /nfs/dbraw/zinc/48/79/60/331487960.db2.gz HVPLARZCAWPXSO-INIZCTEOSA-N 2 0 313.272 3.957 10 0 DHAERP [NH3+][C@@H]1CC[C@H]2C[N@H+](Cc3sc4ccccc4c3Cl)C[C@@H]12 ZINC000261774164 332276275 /nfs/dbraw/zinc/27/62/75/332276275.db2.gz PANYOAJGWISSJP-CYZMBNFOSA-N 2 0 306.862 3.724 10 0 DHAERP COc1ccc([C@H](C)[NH2+][C@@H](C)C[C@@H]2CCCCC[NH2+]2)cc1OC ZINC000261840160 332489289 /nfs/dbraw/zinc/48/92/89/332489289.db2.gz YPRDCKBPMGNSIB-ZOBUZTSGSA-N 2 0 320.477 3.665 10 0 DHAERP CCc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@@H]3C2)c2ccccc2[nH+]1 ZINC000301806928 336331471 /nfs/dbraw/zinc/33/14/71/336331471.db2.gz VXGNQFHCBPOVNM-QKYXUNIQSA-N 2 0 321.468 3.718 10 0 DHAERP COc1ccccc1C[C@H]([NH2+]CCC1CC[NH+](C)CC1)C(C)C ZINC000125470902 332480100 /nfs/dbraw/zinc/48/01/00/332480100.db2.gz OWMQNZZKLGHYBK-IBGZPJMESA-N 2 0 318.505 3.584 10 0 DHAERP [NH3+]C1CCC([NH2+]CCc2cccc(OCc3ccccc3)c2)CC1 ZINC000261544639 341297964 /nfs/dbraw/zinc/29/79/64/341297964.db2.gz FBSPKSNUFUMCOQ-UHFFFAOYSA-N 2 0 324.468 3.668 10 0 DHAERP CC[NH+](CC)C[C@@H](C)n1c(N)[nH+]c2cc(Cl)c(Cl)cc21 ZINC000095025915 563618838 /nfs/dbraw/zinc/61/88/38/563618838.db2.gz VIYJYHKDYBHISU-SECBINFHSA-N 2 0 315.248 3.828 10 0 DHAERP Cc1cccc2c(N3CCC([N@H+]4CCC[C@@H]4C)CC3)cc[nH+]c12 ZINC000301803045 336331187 /nfs/dbraw/zinc/33/11/87/336331187.db2.gz WTTFKPWBHJZWTK-INIZCTEOSA-N 2 0 309.457 3.996 10 0 DHAERP Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1ccc(Cl)c(C)c1 ZINC000180468239 337174908 /nfs/dbraw/zinc/17/49/08/337174908.db2.gz MFQAHZZFZJJUAB-INIZCTEOSA-N 2 0 303.837 3.818 10 0 DHAERP Cc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc(OCC[NH+](C)C)cc2)o1 ZINC000158097738 525934711 /nfs/dbraw/zinc/93/47/11/525934711.db2.gz QILXDRXSJNNHJT-HOTGVXAUSA-N 2 0 316.445 3.940 10 0 DHAERP C[N@@H+]1CCC2(C1)CC[NH+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000063527745 184285049 /nfs/dbraw/zinc/28/50/49/184285049.db2.gz WERZHVVAFDJWFZ-UHFFFAOYSA-N 2 0 312.379 3.623 10 0 DHAERP Cc1cccc(C[N@@H+]2C[C@@H]3CCC[C@H](C[NH2+]C(C)(C)C)[C@@H]3C2)n1 ZINC000247876309 257115576 /nfs/dbraw/zinc/11/55/76/257115576.db2.gz OQAXPVDLIVVVPP-AOIWGVFYSA-N 2 0 315.505 3.626 10 0 DHAERP CCN1CCC[C@@H]([NH2+][C@@H](C)c2cccc(Br)c2)C1 ZINC000040502154 333353535 /nfs/dbraw/zinc/35/35/35/333353535.db2.gz JSEMKXJIFVYBHZ-SWLSCSKDSA-N 2 0 311.267 3.584 10 0 DHAERP CCc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@H]3C2)c2ccccc2[nH+]1 ZINC000301806929 336331433 /nfs/dbraw/zinc/33/14/33/336331433.db2.gz VXGNQFHCBPOVNM-QSFXBCCZSA-N 2 0 321.468 3.718 10 0 DHAERP CCc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@@H]3C2)c2ccccc2[nH+]1 ZINC000301806927 336331476 /nfs/dbraw/zinc/33/14/76/336331476.db2.gz VXGNQFHCBPOVNM-CVAIRZPRSA-N 2 0 321.468 3.718 10 0 DHAERP Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1ccc(Cl)c(C)c1 ZINC000180468217 337174814 /nfs/dbraw/zinc/17/48/14/337174814.db2.gz MFQAHZZFZJJUAB-MRXNPFEDSA-N 2 0 303.837 3.818 10 0 DHAERP C([C@H]1CCCO1)[N@H+](CC1CC[NH+](C2CCCC2)CC1)C1CCC1 ZINC000012094343 563361628 /nfs/dbraw/zinc/36/16/28/563361628.db2.gz SSIXSTSZBZZJBA-HXUWFJFHSA-N 2 0 320.521 3.675 10 0 DHAERP Cc1ccc([C@@H](C)[NH2+][C@H](C)c2ccc(OCC[NH+](C)C)cc2)o1 ZINC000158097884 525747820 /nfs/dbraw/zinc/74/78/20/525747820.db2.gz QILXDRXSJNNHJT-HZPDHXFCSA-N 2 0 316.445 3.940 10 0 DHAERP CCCOc1ccc2ccccc2c1C[NH2+]CC1CC[NH2+]CC1 ZINC000020967977 182256469 /nfs/dbraw/zinc/25/64/69/182256469.db2.gz QSOVJUVYISEJND-UHFFFAOYSA-N 2 0 312.457 3.718 10 0 DHAERP c1cn(CCC[NH2+]C2c3ccccc3CCc3ccccc32)cn1 ZINC000179964065 337172766 /nfs/dbraw/zinc/17/27/66/337172766.db2.gz OQCJTPMHUYMZMS-UHFFFAOYSA-N 2 0 317.436 3.751 10 0 DHAERP CCc1cc(NC[C@@H]2C[C@H](C)[N@H+](Cc3ccccc3)C2)nc(C)n1 ZINC000302102867 336348606 /nfs/dbraw/zinc/34/86/06/336348606.db2.gz QLTSDDLMAWCGRW-YJBOKZPZSA-N 2 0 324.472 3.670 10 0 DHAERP Cc1ccc([C@H](C)[NH2+][C@@H](C)c2cccc(OCC[NH+](C)C)c2)o1 ZINC000158121288 525935526 /nfs/dbraw/zinc/93/55/26/525935526.db2.gz RAXCYZLPXVFNKG-HOTGVXAUSA-N 2 0 316.445 3.940 10 0 DHAERP CC[NH+](CC)C[C@H](C)n1c(N)[nH+]c2cc(Cl)c(Cl)cc21 ZINC000095025916 563618592 /nfs/dbraw/zinc/61/85/92/563618592.db2.gz VIYJYHKDYBHISU-VIFPVBQESA-N 2 0 315.248 3.828 10 0 DHAERP Cc1cc(NCCC[NH+](C)C)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570950 183103619 /nfs/dbraw/zinc/10/36/19/183103619.db2.gz PPUQEVNFWSOCKN-UHFFFAOYSA-N 2 0 311.351 3.926 10 0 DHAERP Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2cccc(OCC[NH+](C)C)c2)o1 ZINC000158121140 525741928 /nfs/dbraw/zinc/74/19/28/525741928.db2.gz RAXCYZLPXVFNKG-JKSUJKDBSA-N 2 0 316.445 3.940 10 0 DHAERP CCc1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@H]3C2)c2ccccc2[nH+]1 ZINC000301806930 336331512 /nfs/dbraw/zinc/33/15/12/336331512.db2.gz VXGNQFHCBPOVNM-ZAAXVRCTSA-N 2 0 321.468 3.718 10 0 DHAERP CCC[N@@H+]1CC[C@H](C[NH2+][C@H](Cc2ccccc2OC)C(C)C)C1 ZINC000247137840 341361426 /nfs/dbraw/zinc/36/14/26/341361426.db2.gz SDOJEGGTERFXHV-IEBWSBKVSA-N 2 0 318.505 3.584 10 0 DHAERP CC[N@@H+]1CC[C@H](N[C@H]2CC(C)(C)Oc3ccccc32)[C@@H](C)C1 ZINC000247269450 341363045 /nfs/dbraw/zinc/36/30/45/341363045.db2.gz ZWAKPUPJDPABBH-XIRDDKMYSA-N 2 0 302.462 3.609 10 0 DHAERP C[N@H+](Cc1ccc(SC(F)(F)F)cc1)[C@@H]1CCC[NH2+]CC1 ZINC000226448281 523272380 /nfs/dbraw/zinc/27/23/80/523272380.db2.gz KYZRZEZESFIZNE-CYBMUJFWSA-N 2 0 318.408 3.872 10 0 DHAERP FC1(F)CC(C[NH2+]C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)C1 ZINC000390837002 333397896 /nfs/dbraw/zinc/39/78/96/333397896.db2.gz AMZYTUAEKGOHPP-AYHJJNSGSA-N 2 0 320.427 3.817 10 0 DHAERP CN(Cc1cc(Br)ccc1Cl)CC(C)(C)C[NH3+] ZINC000226429269 337199136 /nfs/dbraw/zinc/19/91/36/337199136.db2.gz SRXLKFZFCZGHFI-UHFFFAOYSA-N 2 0 319.674 3.519 10 0 DHAERP CC(C)n1ccnc1CSCC[N@H+](C)Cc1ccccc1 ZINC000193621867 333304814 /nfs/dbraw/zinc/30/48/14/333304814.db2.gz UIVLBMIPWCBASH-UHFFFAOYSA-N 2 0 303.475 3.829 10 0 DHAERP CCN1CCC[C@H]([NH2+][C@@H](C)c2cccc(Br)c2)C1 ZINC000040502153 333353593 /nfs/dbraw/zinc/35/35/93/333353593.db2.gz JSEMKXJIFVYBHZ-WFASDCNBSA-N 2 0 311.267 3.584 10 0 DHAERP [NH3+]C1CCC([NH2+]CCc2ccc(OCc3ccccc3)cc2)CC1 ZINC000261555208 341356234 /nfs/dbraw/zinc/35/62/34/341356234.db2.gz PLQKDZWSHNSJOG-UHFFFAOYSA-N 2 0 324.468 3.668 10 0 DHAERP Cc1ccc(C[N@@H+](C)CC[C@H]([NH3+])C(C)C)cc1Br ZINC000157108200 524389959 /nfs/dbraw/zinc/38/99/59/524389959.db2.gz ABBPJPODIOGDFB-HNNXBMFYSA-N 2 0 313.283 3.563 10 0 DHAERP CCN1CCC[C@@H]([NH2+][C@@H](C)c2ccc(Br)cc2)C1 ZINC000040502150 333353626 /nfs/dbraw/zinc/35/36/26/333353626.db2.gz COAGGHQAIMMQKZ-SWLSCSKDSA-N 2 0 311.267 3.584 10 0 DHAERP Cc1cccc2c(N3CC[C@H]4CC[C@@H](C3)[N@@H+]4C(C)C)cc[nH+]c12 ZINC000301652878 336321036 /nfs/dbraw/zinc/32/10/36/336321036.db2.gz GYSZGGWUEYJRKL-SJORKVTESA-N 2 0 309.457 3.995 10 0 DHAERP C[N@H+](Cc1ccc(Br)c(Cl)c1)CC(C)(C)C[NH3+] ZINC000234288221 337297997 /nfs/dbraw/zinc/29/79/97/337297997.db2.gz PBFFSCMQINNUDK-UHFFFAOYSA-N 2 0 319.674 3.519 10 0 DHAERP FC1(c2ccc(Cl)cc2)CC[NH+](C[C@H]2CCC[NH2+]C2)CC1 ZINC000261660075 337607727 /nfs/dbraw/zinc/60/77/27/337607727.db2.gz FPGLAERXUSIWLY-AWEZNQCLSA-N 2 0 310.844 3.600 10 0 DHAERP c1ccc(CN2CCC([NH2+][C@H]3CCc4ccccc43)CC2)cc1 ZINC000135955185 341248838 /nfs/dbraw/zinc/24/88/38/341248838.db2.gz QZLDWVPNMVIENB-NRFANRHFSA-N 2 0 306.453 3.928 10 0 DHAERP COCCC[NH+]1CCC([NH2+][C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1 ZINC000159242334 341692270 /nfs/dbraw/zinc/69/22/70/341692270.db2.gz WLJNGKOINDHKGT-QXAKKESOSA-N 2 0 310.526 3.538 10 0 DHAERP Cc1ccc([C@@H](C)[NH2+]CCOCC[NH2+][C@@H](C)c2ccc(C)o2)o1 ZINC000182602239 525724460 /nfs/dbraw/zinc/72/44/60/525724460.db2.gz SXHPQVZHOICYRL-IYBDPMFKSA-N 2 0 320.433 3.507 10 0 DHAERP C[NH+]1CCC(C[NH2+][C@H]2CC3(CCCC3)Oc3ccccc32)CC1 ZINC000126381322 337416569 /nfs/dbraw/zinc/41/65/69/337416569.db2.gz UUOJJFYSDAJBKF-SFHVURJKSA-N 2 0 314.473 3.754 10 0 DHAERP Clc1cccc(C[NH+]2CCC([C@@H]3CCC[NH2+]3)CC2)c1Cl ZINC000063197968 331488397 /nfs/dbraw/zinc/48/83/97/331488397.db2.gz KWIRGAAHJOCHPC-HNNXBMFYSA-N 2 0 313.272 3.957 10 0 DHAERP [NH3+][C@@H]1CC[C@@H]2C[N@H+](Cc3sc4ccccc4c3Cl)C[C@H]12 ZINC000261774166 332276432 /nfs/dbraw/zinc/27/64/32/332276432.db2.gz PANYOAJGWISSJP-KGYLQXTDSA-N 2 0 306.862 3.724 10 0 DHAERP C[C@@H](c1ccc(C(F)(F)F)cc1)[N@@H+]1CC[C@@H]([NH3+])C(C)(C)C1 ZINC000261804356 332389992 /nfs/dbraw/zinc/38/99/92/332389992.db2.gz YZRVNTRRKLBULQ-SMDDNHRTSA-N 2 0 300.368 3.826 10 0 DHAERP C[C@@H]([NH2+]CCCCC[NH2+][C@@H](C)c1ccccn1)c1ccccn1 ZINC000181797950 525432685 /nfs/dbraw/zinc/43/26/85/525432685.db2.gz PNCVUAUFPWKMFZ-CALCHBBNSA-N 2 0 312.461 3.648 10 0 DHAERP [NH3+][C@@H]1CC[C@@H]2C[N@H+](Cc3sc4ccccc4c3Cl)C[C@@H]12 ZINC000261774169 332276409 /nfs/dbraw/zinc/27/64/09/332276409.db2.gz PANYOAJGWISSJP-RAIGVLPGSA-N 2 0 306.862 3.724 10 0 DHAERP Cc1ccc(C[N@@H+](C)CC[C@@H]([NH3+])C(C)C)cc1Br ZINC000157108350 524391178 /nfs/dbraw/zinc/39/11/78/524391178.db2.gz ABBPJPODIOGDFB-OAHLLOKOSA-N 2 0 313.283 3.563 10 0 DHAERP Cc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccc(OCC[NH+](C)C)cc2)o1 ZINC000158097582 525741013 /nfs/dbraw/zinc/74/10/13/525741013.db2.gz QILXDRXSJNNHJT-JKSUJKDBSA-N 2 0 316.445 3.940 10 0 DHAERP Clc1cc(Cl)cc(C[NH+]2CCC([C@@H]3CCC[NH2+]3)CC2)c1 ZINC000063197499 331487907 /nfs/dbraw/zinc/48/79/07/331487907.db2.gz KIPJLMRSMGODCP-INIZCTEOSA-N 2 0 313.272 3.957 10 0 DHAERP C[C@H](c1ccc(C(F)(F)F)cc1)[N@@H+]1CC[C@H]([NH3+])C(C)(C)C1 ZINC000261804351 332390173 /nfs/dbraw/zinc/39/01/73/332390173.db2.gz YZRVNTRRKLBULQ-RISCZKNCSA-N 2 0 300.368 3.826 10 0 DHAERP COc1ccc([C@H](C)[NH2+][C@@H](C)C[C@H]2CCCCC[NH2+]2)cc1OC ZINC000261840157 332489350 /nfs/dbraw/zinc/48/93/50/332489350.db2.gz YPRDCKBPMGNSIB-YQQAZPJKSA-N 2 0 320.477 3.665 10 0 DHAERP [NH3+]C[C@@H]1C[N@H+](Cc2ccc(Cl)s2)C[C@H]1c1ccccc1 ZINC000261663769 336051425 /nfs/dbraw/zinc/05/14/25/336051425.db2.gz HCFNEYQXYQCJAS-HIFRSBDPSA-N 2 0 306.862 3.576 10 0 DHAERP CC[N@@H+]1CC[C@H](N[C@@H]2CC(C)(C)Oc3ccccc32)[C@@H](C)C1 ZINC000247269408 341362965 /nfs/dbraw/zinc/36/29/65/341362965.db2.gz ZWAKPUPJDPABBH-BHYGNILZSA-N 2 0 302.462 3.609 10 0 DHAERP C[NH+](C)CCC[N@@H+](Cc1cccs1)C[C@H]1CCOC(C)(C)C1 ZINC000021151198 182267216 /nfs/dbraw/zinc/26/72/16/182267216.db2.gz FJNNNSTWMRFJTC-INIZCTEOSA-N 2 0 324.534 3.707 10 0 DHAERP c1ccc2[nH]c(NCc3ccnc(N4CCCCCC4)c3)nc2c1 ZINC000301853401 336334237 /nfs/dbraw/zinc/33/42/37/336334237.db2.gz CDHONGSLFDGRLL-UHFFFAOYSA-N 2 0 321.428 3.950 10 0 DHAERP CCC[N@@H+]1CC[C@@H](C[NH2+][C@H](Cc2ccccc2OC)C(C)C)C1 ZINC000247137867 341361455 /nfs/dbraw/zinc/36/14/55/341361455.db2.gz SDOJEGGTERFXHV-PKOBYXMFSA-N 2 0 318.505 3.584 10 0 DHAERP C[C@H](c1ccccc1)[N@@H+]1CC[C@@H](CN(C)Cc2cccnc2)C1 ZINC000248641727 341382565 /nfs/dbraw/zinc/38/25/65/341382565.db2.gz CQZZNZDELZOYKP-MJGOQNOKSA-N 2 0 309.457 3.597 10 0 DHAERP Cc1ncc([C@@H](C)NC2CC[NH+](CC3CCCC3)CC2)s1 ZINC000090406350 1032399537 /nfs/dbraw/zinc/39/95/37/1032399537.db2.gz BBHNEKSQBMRIIB-CYBMUJFWSA-N 2 0 307.507 3.757 10 0 DHAERP CC[N@@H+]1CC[C@H](N[C@H]2CC(C)(C)Oc3ccccc32)[C@H](C)C1 ZINC000247269420 341362975 /nfs/dbraw/zinc/36/29/75/341362975.db2.gz ZWAKPUPJDPABBH-PVAVHDDUSA-N 2 0 302.462 3.609 10 0 DHAERP C[C@H]([NH2+][C@@H]1CC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21)c1ccncc1 ZINC000248411299 341377051 /nfs/dbraw/zinc/37/70/51/341377051.db2.gz IAGIPILRKZJYBB-VRXWPRPYSA-N 2 0 321.468 3.643 10 0 DHAERP C[C@@H](c1ccccc1)[N@@H+]1CC[C@@H](CN(C)Cc2cccnc2)C1 ZINC000248641724 341382541 /nfs/dbraw/zinc/38/25/41/341382541.db2.gz CQZZNZDELZOYKP-HKUYNNGSSA-N 2 0 309.457 3.597 10 0 DHAERP C[NH+](C)Cc1ccc(Sc2ccc(C[NH+](C)C)cc2)cc1 ZINC000006637765 181363864 /nfs/dbraw/zinc/36/38/64/181363864.db2.gz ZAOZFMFJYRHKDE-UHFFFAOYSA-N 2 0 300.471 3.961 10 0 DHAERP Cc1cccc2c(N3CCC([N@H+]4CCC[C@H]4C)CC3)cc[nH+]c12 ZINC000301803046 336331183 /nfs/dbraw/zinc/33/11/83/336331183.db2.gz WTTFKPWBHJZWTK-MRXNPFEDSA-N 2 0 309.457 3.996 10 0 DHAERP CC[C@H]([NH2+][C@H]1CCC[C@H]1C[NH3+])c1ccc(Br)cc1 ZINC000251125002 334883871 /nfs/dbraw/zinc/88/38/71/334883871.db2.gz WZDBEOOAIDEPCW-QEJZJMRPSA-N 2 0 311.267 3.617 10 0 DHAERP C[NH+]1CCC(C[NH2+][C@@H]2CC3(CCCC3)Oc3ccccc32)CC1 ZINC000126381095 337416517 /nfs/dbraw/zinc/41/65/17/337416517.db2.gz UUOJJFYSDAJBKF-GOSISDBHSA-N 2 0 314.473 3.754 10 0 DHAERP Cc1ccc([C@@H](C)[NH2+][C@H](C)c2cccc(OCC[NH+](C)C)c2)o1 ZINC000158121427 525746702 /nfs/dbraw/zinc/74/67/02/525746702.db2.gz RAXCYZLPXVFNKG-HZPDHXFCSA-N 2 0 316.445 3.940 10 0 DHAERP C[NH+](C)[C@H]1CCO[C@@]2(CC[N@H+](Cc3cccc4ccccc43)C2)C1 ZINC000247998179 257112123 /nfs/dbraw/zinc/11/21/23/257112123.db2.gz NEIWPXCNNIFREW-FPOVZHCZSA-N 2 0 324.468 3.525 10 0 DHAERP COc1ccc([C@H](C)[C@H](C)[NH2+][C@@H]2CN(C(C)C)C[C@H]2C)cc1 ZINC000246959696 341359226 /nfs/dbraw/zinc/35/92/26/341359226.db2.gz HTSLGHBNWDUJFS-OAFZBRQQSA-N 2 0 304.478 3.506 10 0 DHAERP CCN1CCC[C@H]([NH2+][C@@H](C)c2ccc(Br)cc2)C1 ZINC000040502149 333353560 /nfs/dbraw/zinc/35/35/60/333353560.db2.gz COAGGHQAIMMQKZ-WFASDCNBSA-N 2 0 311.267 3.584 10 0 DHAERP CCC[N@@H+]1CCCN(c2cc(C)[nH+]c3ccc(F)cc32)CC1 ZINC000301652282 336320876 /nfs/dbraw/zinc/32/08/76/336320876.db2.gz GRLCAHVVBVDFRS-UHFFFAOYSA-N 2 0 301.409 3.604 10 0 DHAERP CCc1cc(NC[C@H]2C[C@@H](C)[N@H+](Cc3ccccc3)C2)nc(C)n1 ZINC000302102464 336348560 /nfs/dbraw/zinc/34/85/60/336348560.db2.gz QLTSDDLMAWCGRW-CRAIPNDOSA-N 2 0 324.472 3.670 10 0 DHAERP CC(C)c1cnc(CN2CC[C@H](CNc3ccccn3)C2)s1 ZINC000183035652 337191118 /nfs/dbraw/zinc/19/11/18/337191118.db2.gz YUHWCZPERSCGEU-CQSZACIVSA-N 2 0 316.474 3.596 10 0 DHAERP C[C@H]([NH2+]CCCCC[NH2+][C@@H](C)c1ccccn1)c1ccccn1 ZINC000181797935 525333069 /nfs/dbraw/zinc/33/30/69/525333069.db2.gz PNCVUAUFPWKMFZ-IRXDYDNUSA-N 2 0 312.461 3.648 10 0 DHAERP [NH3+][C@@H]1CCCC[C@H]1C[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000021987909 182302331 /nfs/dbraw/zinc/30/23/31/182302331.db2.gz VMNVQAFUBOSJAI-JENIJYKNSA-N 2 0 304.453 3.598 10 0 DHAERP CC(C)(C)[C@@H]1CCCC[C@@H]1[NH2+]C1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000133027258 337444100 /nfs/dbraw/zinc/44/41/00/337444100.db2.gz BCCSROZLDKFATR-UHOSZYNNSA-N 2 0 322.537 3.682 10 0 DHAERP C[N@H+](Cc1ccc(SC(F)(F)F)cc1)[C@H]1CCC[NH2+]CC1 ZINC000226448287 523273512 /nfs/dbraw/zinc/27/35/12/523273512.db2.gz KYZRZEZESFIZNE-ZDUSSCGKSA-N 2 0 318.408 3.872 10 0 DHAERP c1ccc(COc2cccc(CC[NH2+][C@H]3CCC[NH2+]CC3)c2)cc1 ZINC000261549858 341332248 /nfs/dbraw/zinc/33/22/48/341332248.db2.gz KUPBPCQQZQZZOV-FQEVSTJZSA-N 2 0 324.468 3.540 10 0 DHAERP Cc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(OCC[NH+](C)C)cc2)o1 ZINC000158098016 525942767 /nfs/dbraw/zinc/94/27/67/525942767.db2.gz QILXDRXSJNNHJT-CVEARBPZSA-N 2 0 316.445 3.940 10 0 DHAERP