smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CCN(Cc2cn(CCN3CC[NH+](C)CC3)nc2C)CC1 ZINC000065455548 258011971 /nfs/dbraw/zinc/01/19/71/258011971.db2.gz JXUPBCGXJNWSIY-UHFFFAOYSA-N 2 2 346.523 0.743 50 30 ECEALP CNC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000257191165 436860102 /nfs/dbraw/zinc/86/01/02/436860102.db2.gz PEVKUTFZCYDGGO-MSOLQXFVSA-N 2 2 342.443 0.704 50 30 ECEALP CNC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000257191165 436860105 /nfs/dbraw/zinc/86/01/05/436860105.db2.gz PEVKUTFZCYDGGO-MSOLQXFVSA-N 2 2 342.443 0.704 50 30 ECEALP CC(C)[N@H+](C)CCNC(NCCC[NH+]1CCOCC1)=[NH+]C1CC1 ZINC000069778405 435966518 /nfs/dbraw/zinc/96/65/18/435966518.db2.gz YVSZWGVJGHWFTN-UHFFFAOYSA-N 3 2 325.501 0.747 50 30 ECEALP CC(C)[N@@H+](C)CCNC(NCCC[NH+]1CCOCC1)=[NH+]C1CC1 ZINC000069778405 435966523 /nfs/dbraw/zinc/96/65/23/435966523.db2.gz YVSZWGVJGHWFTN-UHFFFAOYSA-N 3 2 325.501 0.747 50 30 ECEALP CNC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000257189644 436857097 /nfs/dbraw/zinc/85/70/97/436857097.db2.gz JKNGEGNTNYMHKN-MSOLQXFVSA-N 2 2 342.443 0.704 50 30 ECEALP CNC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000257189644 436857100 /nfs/dbraw/zinc/85/71/00/436857100.db2.gz JKNGEGNTNYMHKN-MSOLQXFVSA-N 2 2 342.443 0.704 50 30 ECEALP N#Cc1cccc(C[N@H+]2CCN(C(=O)Cn3cc[nH+]c3)C[C@@H](O)C2)c1 ZINC000097528875 545733421 /nfs/dbraw/zinc/73/34/21/545733421.db2.gz YPDOGZSTHSLPSA-KRWDZBQOSA-N 2 2 339.399 0.460 50 30 ECEALP N#Cc1cccc(C[N@@H+]2CCN(C(=O)Cn3cc[nH+]c3)C[C@@H](O)C2)c1 ZINC000097528875 545733427 /nfs/dbraw/zinc/73/34/27/545733427.db2.gz YPDOGZSTHSLPSA-KRWDZBQOSA-N 2 2 339.399 0.460 50 30 ECEALP C=CCN1C[C@H](C(=O)N2CCC[N@H+](C)C3(CC[NH+](C)CC3)C2)CC1=O ZINC000067947652 215255991 /nfs/dbraw/zinc/25/59/91/215255991.db2.gz RPCLOCCQTMYFRI-MRXNPFEDSA-N 2 2 348.491 0.649 50 30 ECEALP C=CCN1C[C@H](C(=O)N2CCC[N@@H+](C)C3(CC[NH+](C)CC3)C2)CC1=O ZINC000067947652 215255994 /nfs/dbraw/zinc/25/59/94/215255994.db2.gz RPCLOCCQTMYFRI-MRXNPFEDSA-N 2 2 348.491 0.649 50 30 ECEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1 ZINC000075138071 436151484 /nfs/dbraw/zinc/15/14/84/436151484.db2.gz QDWNDXCLVNCKMW-QZTJIDSGSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1 ZINC000075138071 436151492 /nfs/dbraw/zinc/15/14/92/436151492.db2.gz QDWNDXCLVNCKMW-QZTJIDSGSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000075138071 436151498 /nfs/dbraw/zinc/15/14/98/436151498.db2.gz QDWNDXCLVNCKMW-QZTJIDSGSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000075138071 436151503 /nfs/dbraw/zinc/15/15/03/436151503.db2.gz QDWNDXCLVNCKMW-QZTJIDSGSA-N 2 2 334.508 0.862 50 30 ECEALP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](C2CC2)[NH+]2CCCC2)CC1 ZINC000097376282 545730757 /nfs/dbraw/zinc/73/07/57/545730757.db2.gz WDGPWKIIWKVOLE-SFHVURJKSA-N 2 2 346.475 0.145 50 30 ECEALP C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](C2CC2)[NH+]2CCCC2)CC1 ZINC000097376282 545730762 /nfs/dbraw/zinc/73/07/62/545730762.db2.gz WDGPWKIIWKVOLE-SFHVURJKSA-N 2 2 346.475 0.145 50 30 ECEALP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](C2CC2)[NH+]2CCCC2)CC1 ZINC000097376281 545731521 /nfs/dbraw/zinc/73/15/21/545731521.db2.gz WDGPWKIIWKVOLE-GOSISDBHSA-N 2 2 346.475 0.145 50 30 ECEALP C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](C2CC2)[NH+]2CCCC2)CC1 ZINC000097376281 545731530 /nfs/dbraw/zinc/73/15/30/545731530.db2.gz WDGPWKIIWKVOLE-GOSISDBHSA-N 2 2 346.475 0.145 50 30 ECEALP C=C(C)C[NH+]1CCC(NC(=O)N[C@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000072270221 436040328 /nfs/dbraw/zinc/04/03/28/436040328.db2.gz ZZMRGRUUTJLPMG-MRXNPFEDSA-N 2 2 337.512 0.962 50 30 ECEALP CCNC(NCCC(=O)N1CCN(c2cccc[nH+]2)CC1)=[NH+]CC ZINC000195529793 436693852 /nfs/dbraw/zinc/69/38/52/436693852.db2.gz VNWWBFPTHYDLBX-UHFFFAOYSA-N 2 2 332.452 0.695 50 30 ECEALP C#CC[NH+]1CCC([N@@H+]2CCC[C@@H](CNC(=O)c3cnon3)C2)CC1 ZINC000067673669 215179464 /nfs/dbraw/zinc/17/94/64/215179464.db2.gz XVQSSGRUQSMPFF-AWEZNQCLSA-N 2 2 331.420 0.609 50 30 ECEALP C#CC[NH+]1CCC([N@H+]2CCC[C@@H](CNC(=O)c3cnon3)C2)CC1 ZINC000067673669 215179468 /nfs/dbraw/zinc/17/94/68/215179468.db2.gz XVQSSGRUQSMPFF-AWEZNQCLSA-N 2 2 331.420 0.609 50 30 ECEALP C=C(C)C[NH+]1CCN(C(=S)NCCC[NH+]2CCOCC2)CC1 ZINC000013692079 436065255 /nfs/dbraw/zinc/06/52/55/436065255.db2.gz IGDNAAUEHDQVFY-UHFFFAOYSA-N 2 2 326.510 0.777 50 30 ECEALP C=CC[C@]1(CO)CCCN(c2cc(N3CC[NH+](C)CC3)nc(N)[nH+]2)C1 ZINC000091943091 436465187 /nfs/dbraw/zinc/46/51/87/436465187.db2.gz OZVCUWWYPGLCTO-SFHVURJKSA-N 2 2 346.479 0.966 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@@H](C1)OCC[N@@H+]2CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000229969907 289321890 /nfs/dbraw/zinc/32/18/90/289321890.db2.gz IOPDGKKHBIJUGK-KONPQCLYSA-N 2 2 334.464 0.978 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@@H](C1)OCC[N@H+]2CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000229969907 289321894 /nfs/dbraw/zinc/32/18/94/289321894.db2.gz IOPDGKKHBIJUGK-KONPQCLYSA-N 2 2 334.464 0.978 50 30 ECEALP C=C(C)C[NH+]1CCC(NC(=O)N[C@@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000072270220 436038650 /nfs/dbraw/zinc/03/86/50/436038650.db2.gz ZZMRGRUUTJLPMG-INIZCTEOSA-N 2 2 337.512 0.962 50 30 ECEALP CC(=O)N1CC[NH+](CC[NH+]=C(NCc2ccccc2)N(C)C)CC1 ZINC000072272465 436039669 /nfs/dbraw/zinc/03/96/69/436039669.db2.gz GDGDLSFLEURTHB-UHFFFAOYSA-N 2 2 331.464 0.858 50 30 ECEALP C#CC[NH+]1CCCC[C@@H]1C(=O)N(C)CC[N@H+](C)C1CC[NH+](C)CC1 ZINC000071904006 436028417 /nfs/dbraw/zinc/02/84/17/436028417.db2.gz GZMNEDWTXRSDPS-GOSISDBHSA-N 3 2 334.508 0.959 50 30 ECEALP C#CC[NH+]1CCCC[C@@H]1C(=O)N(C)CC[N@@H+](C)C1CC[NH+](C)CC1 ZINC000071904006 436028423 /nfs/dbraw/zinc/02/84/23/436028423.db2.gz GZMNEDWTXRSDPS-GOSISDBHSA-N 3 2 334.508 0.959 50 30 ECEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)N(C)CC[NH+](C)C1CC[NH+](C)CC1 ZINC000071904006 436028428 /nfs/dbraw/zinc/02/84/28/436028428.db2.gz GZMNEDWTXRSDPS-GOSISDBHSA-N 3 2 334.508 0.959 50 30 ECEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)N(C)CC[NH+](C)C1CC[NH+](C)CC1 ZINC000071904006 436028434 /nfs/dbraw/zinc/02/84/34/436028434.db2.gz GZMNEDWTXRSDPS-GOSISDBHSA-N 3 2 334.508 0.959 50 30 ECEALP CC[NH+]1CCN(c2c(C#N)c3c(c4nncn42)C[N@H+](C)CC3)CC1 ZINC000013734090 436066479 /nfs/dbraw/zinc/06/64/79/436066479.db2.gz UGKNRPAXJOWOTO-UHFFFAOYSA-N 2 2 325.420 0.731 50 30 ECEALP CC[NH+]1CCN(c2c(C#N)c3c(c4nncn42)C[N@@H+](C)CC3)CC1 ZINC000013734090 436066492 /nfs/dbraw/zinc/06/64/92/436066492.db2.gz UGKNRPAXJOWOTO-UHFFFAOYSA-N 2 2 325.420 0.731 50 30 ECEALP [NH2+]=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)N1CCOCC1 ZINC000095948330 436499629 /nfs/dbraw/zinc/49/96/29/436499629.db2.gz BXOPLTWNAFFZJB-UHFFFAOYSA-N 2 2 335.427 0.595 50 30 ECEALP CC[NH+]=C(NCCC[NH+]1CCOCC1)NCC[NH+]1CCCCC1 ZINC000072271905 436038763 /nfs/dbraw/zinc/03/87/63/436038763.db2.gz ZOUUQWYGZJTNEN-UHFFFAOYSA-N 3 2 325.501 0.750 50 30 ECEALP C=CCN1C[C@@H](C(=O)N2CCC[N@H+](C)C3(CC[NH+](C)CC3)C2)CC1=O ZINC000067947653 215255701 /nfs/dbraw/zinc/25/57/01/215255701.db2.gz RPCLOCCQTMYFRI-INIZCTEOSA-N 2 2 348.491 0.649 50 30 ECEALP C=CCN1C[C@@H](C(=O)N2CCC[N@@H+](C)C3(CC[NH+](C)CC3)C2)CC1=O ZINC000067947653 215255705 /nfs/dbraw/zinc/25/57/05/215255705.db2.gz RPCLOCCQTMYFRI-INIZCTEOSA-N 2 2 348.491 0.649 50 30 ECEALP C#CC[NH+]1CCCC[C@H]1C(=O)N(C)CC[N@H+](C)C1CC[NH+](C)CC1 ZINC000071904005 436026249 /nfs/dbraw/zinc/02/62/49/436026249.db2.gz GZMNEDWTXRSDPS-SFHVURJKSA-N 3 2 334.508 0.959 50 30 ECEALP C#CC[NH+]1CCCC[C@H]1C(=O)N(C)CC[N@@H+](C)C1CC[NH+](C)CC1 ZINC000071904005 436026263 /nfs/dbraw/zinc/02/62/63/436026263.db2.gz GZMNEDWTXRSDPS-SFHVURJKSA-N 3 2 334.508 0.959 50 30 ECEALP C#CC[N@H+]1CCCC[C@H]1C(=O)N(C)CC[NH+](C)C1CC[NH+](C)CC1 ZINC000071904005 436026272 /nfs/dbraw/zinc/02/62/72/436026272.db2.gz GZMNEDWTXRSDPS-SFHVURJKSA-N 3 2 334.508 0.959 50 30 ECEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)N(C)CC[NH+](C)C1CC[NH+](C)CC1 ZINC000071904005 436026278 /nfs/dbraw/zinc/02/62/78/436026278.db2.gz GZMNEDWTXRSDPS-SFHVURJKSA-N 3 2 334.508 0.959 50 30 ECEALP C=CCn1cc(C[NH+]2CCN(c3cc(N)[nH+]c(N)n3)CC2)c(C)n1 ZINC000065382625 258012149 /nfs/dbraw/zinc/01/21/49/258012149.db2.gz JOJYVMBTXHVERQ-UHFFFAOYSA-N 2 2 328.424 0.654 50 30 ECEALP Cc1[nH+]cc(C[N@@H+]2CCN(c3nccnc3C#N)C[C@@H](O)C2)n1C ZINC000217670266 241267150 /nfs/dbraw/zinc/26/71/50/241267150.db2.gz WQTFJEMKWAEDEC-AWEZNQCLSA-N 2 2 327.392 0.073 50 30 ECEALP Cc1[nH+]cc(C[N@H+]2CCN(c3nccnc3C#N)C[C@@H](O)C2)n1C ZINC000217670266 241267154 /nfs/dbraw/zinc/26/71/54/241267154.db2.gz WQTFJEMKWAEDEC-AWEZNQCLSA-N 2 2 327.392 0.073 50 30 ECEALP C#CCNC(=O)C[N@H+]1CCCN(C(=O)CCCn2cc[nH+]c2C)CC1 ZINC000075611231 436167592 /nfs/dbraw/zinc/16/75/92/436167592.db2.gz NZVYHWDBIYVZQS-UHFFFAOYSA-N 2 2 345.447 0.255 50 30 ECEALP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CCCn2cc[nH+]c2C)CC1 ZINC000075611231 436167594 /nfs/dbraw/zinc/16/75/94/436167594.db2.gz NZVYHWDBIYVZQS-UHFFFAOYSA-N 2 2 345.447 0.255 50 30 ECEALP NC(=[NH+]OCC(=O)NC1CC1)c1ccccc1C[NH+]1CCC(O)CC1 ZINC000065563308 436667652 /nfs/dbraw/zinc/66/76/52/436667652.db2.gz PMXGTMPFYQHDCP-UHFFFAOYSA-N 2 2 346.431 0.559 50 30 ECEALP N#Cc1ccc(C[NH+]2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000048237284 436444413 /nfs/dbraw/zinc/44/44/13/436444413.db2.gz PMIMDNMMAJLZHI-IBGZPJMESA-N 2 2 344.459 0.369 50 30 ECEALP CN(C(=[NH2+])NCCC(=O)N1CCN(c2cccc[nH+]2)CC1)C1CC1 ZINC000181472760 437322515 /nfs/dbraw/zinc/32/25/15/437322515.db2.gz GZNNMWWWGKCJJG-UHFFFAOYSA-N 2 2 330.436 0.529 50 30 ECEALP CC[N@@H+]1CCC[C@H]1CNC(NCCS(=O)(=O)CC)=[NH+]CCOC ZINC000084789126 545712716 /nfs/dbraw/zinc/71/27/16/545712716.db2.gz AOCGPMMSGQAWAL-AWEZNQCLSA-N 2 2 348.513 0.087 50 30 ECEALP CC[N@H+]1CCC[C@H]1CNC(NCCS(=O)(=O)CC)=[NH+]CCOC ZINC000084789126 545712717 /nfs/dbraw/zinc/71/27/17/545712717.db2.gz AOCGPMMSGQAWAL-AWEZNQCLSA-N 2 2 348.513 0.087 50 30 ECEALP C[C@H]1C[N@H+](CCC(=O)N(CC#N)CC#N)CCN1Cc1[nH+]ccn1C ZINC000069455802 436775047 /nfs/dbraw/zinc/77/50/47/436775047.db2.gz OAAKRMHKPDORRK-HNNXBMFYSA-N 2 2 343.435 0.192 50 30 ECEALP C[C@H]1C[N@@H+](CCC(=O)N(CC#N)CC#N)CCN1Cc1[nH+]ccn1C ZINC000069455802 436775051 /nfs/dbraw/zinc/77/50/51/436775051.db2.gz OAAKRMHKPDORRK-HNNXBMFYSA-N 2 2 343.435 0.192 50 30 ECEALP CNC(=O)C[NH+]1CCC(Nc2[nH+]cnc3c2cnn3CCC#N)CC1 ZINC000065578381 436668398 /nfs/dbraw/zinc/66/83/98/436668398.db2.gz HOWOZMVJNFCYBG-UHFFFAOYSA-N 2 2 342.407 0.362 50 30 ECEALP C[C@@H]1C[N@H+](CCC(=O)N(CC#N)CC#N)CCN1Cc1[nH+]ccn1C ZINC000069455799 436773820 /nfs/dbraw/zinc/77/38/20/436773820.db2.gz OAAKRMHKPDORRK-OAHLLOKOSA-N 2 2 343.435 0.192 50 30 ECEALP C[C@@H]1C[N@@H+](CCC(=O)N(CC#N)CC#N)CCN1Cc1[nH+]ccn1C ZINC000069455799 436773821 /nfs/dbraw/zinc/77/38/21/436773821.db2.gz OAAKRMHKPDORRK-OAHLLOKOSA-N 2 2 343.435 0.192 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@@H](C1)OCC[N@@H+]2CC(=O)N[C@](C)(C#N)C1CC1 ZINC000252517439 289323033 /nfs/dbraw/zinc/32/30/33/289323033.db2.gz IOPDGKKHBIJUGK-YFHUEUNASA-N 2 2 334.464 0.978 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@@H](C1)OCC[N@H+]2CC(=O)N[C@](C)(C#N)C1CC1 ZINC000252517439 289323036 /nfs/dbraw/zinc/32/30/36/289323036.db2.gz IOPDGKKHBIJUGK-YFHUEUNASA-N 2 2 334.464 0.978 50 30 ECEALP N#CCCN(CCC#N)C(=O)C[N@@H+]1CCC[C@H]([NH+]2CCOCC2)CC1 ZINC000328590424 437236841 /nfs/dbraw/zinc/23/68/41/437236841.db2.gz MJYOTIUDJHBJJM-KRWDZBQOSA-N 2 2 347.463 0.829 50 30 ECEALP N#CCCN(CCC#N)C(=O)C[N@H+]1CCC[C@H]([NH+]2CCOCC2)CC1 ZINC000328590424 437236844 /nfs/dbraw/zinc/23/68/44/437236844.db2.gz MJYOTIUDJHBJJM-KRWDZBQOSA-N 2 2 347.463 0.829 50 30 ECEALP C[C@H](CNC(=[NH2+])N1CCOCC1)[NH+]1CCN(c2ccccc2)CC1 ZINC000095948327 755134892 /nfs/dbraw/zinc/13/48/92/755134892.db2.gz DFELUFSXVKIUBH-MRXNPFEDSA-N 2 2 331.464 0.844 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@H](C1)OCC[N@@H+]2CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000252517437 282215224 /nfs/dbraw/zinc/21/52/24/282215224.db2.gz IOPDGKKHBIJUGK-CBZIJGRNSA-N 2 2 334.464 0.978 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@H](C1)OCC[N@H+]2CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000252517437 282215226 /nfs/dbraw/zinc/21/52/26/282215226.db2.gz IOPDGKKHBIJUGK-CBZIJGRNSA-N 2 2 334.464 0.978 50 30 ECEALP Cc1[nH+]cc(C[N@@H+]2CCN(c3nccnc3C#N)C[C@H](O)C2)n1C ZINC000097729650 436543417 /nfs/dbraw/zinc/54/34/17/436543417.db2.gz WQTFJEMKWAEDEC-CQSZACIVSA-N 2 2 327.392 0.073 50 30 ECEALP Cc1[nH+]cc(C[N@H+]2CCN(c3nccnc3C#N)C[C@H](O)C2)n1C ZINC000097729650 436543421 /nfs/dbraw/zinc/54/34/21/436543421.db2.gz WQTFJEMKWAEDEC-CQSZACIVSA-N 2 2 327.392 0.073 50 30 ECEALP N#Cc1cccc(C[N@H+]2CCN(C(=O)Cn3cc[nH+]c3)C[C@H](O)C2)c1 ZINC000097528874 545733358 /nfs/dbraw/zinc/73/33/58/545733358.db2.gz YPDOGZSTHSLPSA-QGZVFWFLSA-N 2 2 339.399 0.460 50 30 ECEALP N#Cc1cccc(C[N@@H+]2CCN(C(=O)Cn3cc[nH+]c3)C[C@H](O)C2)c1 ZINC000097528874 545733366 /nfs/dbraw/zinc/73/33/66/545733366.db2.gz YPDOGZSTHSLPSA-QGZVFWFLSA-N 2 2 339.399 0.460 50 30 ECEALP C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)CC2 ZINC000091951048 436464063 /nfs/dbraw/zinc/46/40/63/436464063.db2.gz BOBXDGISOHMKBL-HNNXBMFYSA-N 2 2 345.447 0.697 50 30 ECEALP N#CCCn1ncc2c1nc[nH+]c2NC[C@H](O)C[NH+]1CCCCC1 ZINC000065594494 436668649 /nfs/dbraw/zinc/66/86/49/436668649.db2.gz QBBIKDUIIHDWNL-ZDUSSCGKSA-N 2 2 329.408 0.999 50 30 ECEALP N#CCCn1ncc2c1nc[nH+]c2NC[C@@H](O)C[NH+]1CCCCC1 ZINC000065594497 436668889 /nfs/dbraw/zinc/66/88/89/436668889.db2.gz QBBIKDUIIHDWNL-CYBMUJFWSA-N 2 2 329.408 0.999 50 30 ECEALP C#CC[N@H+]1CCCC[C@H]1C(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1 ZINC000075138064 436153185 /nfs/dbraw/zinc/15/31/85/436153185.db2.gz QDWNDXCLVNCKMW-ZWKOTPCHSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1 ZINC000075138064 436153188 /nfs/dbraw/zinc/15/31/88/436153188.db2.gz QDWNDXCLVNCKMW-ZWKOTPCHSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@H+]1CCCC[C@H]1C(=O)NC[C@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000075138064 436153191 /nfs/dbraw/zinc/15/31/91/436153191.db2.gz QDWNDXCLVNCKMW-ZWKOTPCHSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000075138064 436153193 /nfs/dbraw/zinc/15/31/93/436153193.db2.gz QDWNDXCLVNCKMW-ZWKOTPCHSA-N 2 2 334.508 0.862 50 30 ECEALP C[NH+]1CCC(C#N)(NC(=O)[C@H]2C[N@H+](Cc3ccccc3)CCO2)CC1 ZINC000078869872 436280378 /nfs/dbraw/zinc/28/03/78/436280378.db2.gz MQSIFOQXNYLADN-QGZVFWFLSA-N 2 2 342.443 0.992 50 30 ECEALP C[NH+]1CCC(C#N)(NC(=O)[C@H]2C[N@@H+](Cc3ccccc3)CCO2)CC1 ZINC000078869872 436280381 /nfs/dbraw/zinc/28/03/81/436280381.db2.gz MQSIFOQXNYLADN-QGZVFWFLSA-N 2 2 342.443 0.992 50 30 ECEALP C[NH+]=C(NC[C@@H](C(C)C)[NH+]1CCN(C)CC1)N(C)Cc1cnn(C)c1 ZINC000095397538 436493694 /nfs/dbraw/zinc/49/36/94/436493694.db2.gz ZYLWCEJTMVKWPC-KRWDZBQOSA-N 2 2 349.527 0.699 50 30 ECEALP C[NH+]=C(NC[C@H](C(C)C)[NH+]1CCN(C)CC1)N(C)Cc1cnn(C)c1 ZINC000095397537 218329697 /nfs/dbraw/zinc/32/96/97/218329697.db2.gz ZYLWCEJTMVKWPC-QGZVFWFLSA-N 2 2 349.527 0.699 50 30 ECEALP C[NH+]1CCC(C#N)(NC(=O)[C@@H]2C[N@H+](Cc3ccccc3)CCO2)CC1 ZINC000078869869 436280403 /nfs/dbraw/zinc/28/04/03/436280403.db2.gz MQSIFOQXNYLADN-KRWDZBQOSA-N 2 2 342.443 0.992 50 30 ECEALP C[NH+]1CCC(C#N)(NC(=O)[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)CC1 ZINC000078869869 436280408 /nfs/dbraw/zinc/28/04/08/436280408.db2.gz MQSIFOQXNYLADN-KRWDZBQOSA-N 2 2 342.443 0.992 50 30 ECEALP COCC[N@H+](C)CCNC(NCCC[NH+]1CCOCC1)=[NH+]C(C)C ZINC000072283272 436038685 /nfs/dbraw/zinc/03/86/85/436038685.db2.gz OKXFPPZTXNIDED-UHFFFAOYSA-N 3 2 343.516 0.231 50 30 ECEALP COCC[N@@H+](C)CCNC(NCCC[NH+]1CCOCC1)=[NH+]C(C)C ZINC000072283272 436038690 /nfs/dbraw/zinc/03/86/90/436038690.db2.gz OKXFPPZTXNIDED-UHFFFAOYSA-N 3 2 343.516 0.231 50 30 ECEALP N#CCCN(CCC#N)C(=O)C[N@@H+]1CCC[C@@H]([NH+]2CCOCC2)CC1 ZINC000328590425 437237448 /nfs/dbraw/zinc/23/74/48/437237448.db2.gz MJYOTIUDJHBJJM-QGZVFWFLSA-N 2 2 347.463 0.829 50 30 ECEALP N#CCCN(CCC#N)C(=O)C[N@H+]1CCC[C@@H]([NH+]2CCOCC2)CC1 ZINC000328590425 437237451 /nfs/dbraw/zinc/23/74/51/437237451.db2.gz MJYOTIUDJHBJJM-QGZVFWFLSA-N 2 2 347.463 0.829 50 30 ECEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C(C)C)N1CC[NH+](C)CC1 ZINC000075138074 436153725 /nfs/dbraw/zinc/15/37/25/436153725.db2.gz QDWNDXCLVNCKMW-MSOLQXFVSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C(C)C)N1CC[NH+](C)CC1 ZINC000075138074 436153729 /nfs/dbraw/zinc/15/37/29/436153729.db2.gz QDWNDXCLVNCKMW-MSOLQXFVSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000075138074 436153731 /nfs/dbraw/zinc/15/37/31/436153731.db2.gz QDWNDXCLVNCKMW-MSOLQXFVSA-N 2 2 334.508 0.862 50 30 ECEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@@H](C(C)C)[NH+]1CCN(C)CC1 ZINC000075138074 436153733 /nfs/dbraw/zinc/15/37/33/436153733.db2.gz QDWNDXCLVNCKMW-MSOLQXFVSA-N 2 2 334.508 0.862 50 30 ECEALP CC[N@@H+]1CCC[C@@H]1CNC(NCCS(=O)(=O)CC)=[NH+]CCOC ZINC000084789123 545713823 /nfs/dbraw/zinc/71/38/23/545713823.db2.gz AOCGPMMSGQAWAL-CQSZACIVSA-N 2 2 348.513 0.087 50 30 ECEALP CC[N@H+]1CCC[C@@H]1CNC(NCCS(=O)(=O)CC)=[NH+]CCOC 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PMIMDNMMAJLZHI-LJQANCHMSA-N 2 2 344.459 0.369 50 30 ECEALP CCC#CC[N@H+]1C[C@@H](NC(=O)Cn2cc[nH+]c2C)C[C@H]1C(=O)NCC ZINC000096130396 436515251 /nfs/dbraw/zinc/51/52/51/436515251.db2.gz MUMFFWNNEIXVMF-HOTGVXAUSA-N 2 2 345.447 0.300 50 30 ECEALP CCC#CC[N@@H+]1C[C@@H](NC(=O)Cn2cc[nH+]c2C)C[C@H]1C(=O)NCC ZINC000096130396 436515254 /nfs/dbraw/zinc/51/52/54/436515254.db2.gz MUMFFWNNEIXVMF-HOTGVXAUSA-N 2 2 345.447 0.300 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@H](C1)OCC[N@@H+]2CC(=O)N[C@](C)(C#N)C1CC1 ZINC000252517438 282215070 /nfs/dbraw/zinc/21/50/70/282215070.db2.gz IOPDGKKHBIJUGK-XLMAVXFVSA-N 2 2 334.464 0.978 50 30 ECEALP C[NH+](C)[C@@H]1CC[C@@H]2[C@H](C1)OCC[N@H+]2CC(=O)N[C@](C)(C#N)C1CC1 ZINC000252517438 282215078 /nfs/dbraw/zinc/21/50/78/282215078.db2.gz IOPDGKKHBIJUGK-XLMAVXFVSA-N 2 2 334.464 0.978 50 30 ECEALP C#CC[NH+]1CCC([N@@H+]2CCC[C@H](CNC(=O)c3cnon3)C2)CC1 ZINC000067673668 215179288 /nfs/dbraw/zinc/17/92/88/215179288.db2.gz XVQSSGRUQSMPFF-CQSZACIVSA-N 2 2 331.420 0.609 50 30 ECEALP C#CC[NH+]1CCC([N@H+]2CCC[C@H](CNC(=O)c3cnon3)C2)CC1 ZINC000067673668 215179298 /nfs/dbraw/zinc/17/92/98/215179298.db2.gz XVQSSGRUQSMPFF-CQSZACIVSA-N 2 2 331.420 0.609 50 30 ECEALP C=CC[C@@]1(CO)CCCN(c2cc(N3CC[NH+](C)CC3)nc(N)[nH+]2)C1 ZINC000091943090 218092738 /nfs/dbraw/zinc/09/27/38/218092738.db2.gz OZVCUWWYPGLCTO-GOSISDBHSA-N 2 2 346.479 0.966 50 30 ECEALP C=CCN1CC[NH+](Cc2cn(CC[NH+]3CCC(O)CC3)nc2C)CC1 ZINC000065490606 436665699 /nfs/dbraw/zinc/66/56/99/436665699.db2.gz CQEGSLKEZXXCQA-UHFFFAOYSA-N 2 2 347.507 0.952 50 30 ECEALP