smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCSCC1 ZINC000012602648 291318424 /nfs/dbraw/zinc/31/84/24/291318424.db2.gz FRVVNKGWOPAEBG-GBESFXJTSA-N 2 2 427.684 0.542 40 0 biogenic,in-vitro ICABLP S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCSCC1 ZINC000012602648 291318421 /nfs/dbraw/zinc/31/84/21/291318421.db2.gz FRVVNKGWOPAEBG-GBESFXJTSA-N 2 2 427.684 0.542 40 0 biogenic,in-vitro ICABLP C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4cccc(F)c4)C[N@H+]32)CC1 ZINC000015708585 560096580 /nfs/dbraw/zinc/09/65/80/560096580.db2.gz ACYDNCPAVPSFNK-OTWHNJEPSA-N 2 2 431.512 0.051 40 0 biogenic,in-vitro ICABLP C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4cccc(F)c4)C[N@@H+]32)CC1 ZINC000015708585 560096578 /nfs/dbraw/zinc/09/65/78/560096578.db2.gz ACYDNCPAVPSFNK-OTWHNJEPSA-N 2 2 431.512 0.051 40 0 biogenic,in-vitro ICABLP C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccccc4)C[N@H+]32)CC1 ZINC000015708602 560096434 /nfs/dbraw/zinc/09/64/34/560096434.db2.gz VTGHVJKAEJQFNY-OTWHNJEPSA-N 2 2 428.537 0.304 40 0 biogenic,in-vitro ICABLP C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccccc4)C[N@@H+]32)CC1 ZINC000015708602 560096433 /nfs/dbraw/zinc/09/64/33/560096433.db2.gz VTGHVJKAEJQFNY-OTWHNJEPSA-N 2 2 428.537 0.304 40 0 biogenic,in-vitro ICABLP C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=S)Nc4ccccc4)C[N@H+]32)CC1 ZINC000015708614 560096346 /nfs/dbraw/zinc/09/63/46/560096346.db2.gz HIILXBFFJQCXBQ-OTWHNJEPSA-N 2 2 444.605 0.469 40 0 biogenic,in-vitro ICABLP C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=S)Nc4ccccc4)C[N@@H+]32)CC1 ZINC000015708614 560096344 /nfs/dbraw/zinc/09/63/44/560096344.db2.gz HIILXBFFJQCXBQ-OTWHNJEPSA-N 2 2 444.605 0.469 40 0 biogenic,in-vitro ICABLP C[NH+]1CCN(C(=O)C(Sc2nc3ccccc3[nH]c2=O)C(=O)N2CC[NH+](C)CC2)CC1 ZINC000016189044 556588471 /nfs/dbraw/zinc/58/84/71/556588471.db2.gz UMGXGMBYVHLMQP-UHFFFAOYSA-N 2 2 444.561 0.344 40 0 ICABLP C[NH+]1CCN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000016189081 556588505 /nfs/dbraw/zinc/58/85/05/556588505.db2.gz NWIUBXVTVRFVGO-UHFFFAOYSA-N 2 2 430.578 0.676 40 0 ICABLP NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc(OC(F)(F)F)cc3)[C@@H]2O)CC1 ZINC000020463887 526857767 /nfs/dbraw/zinc/85/77/67/526857767.db2.gz RSDKNTKBZFDGLT-ZQOJQMTGSA-N 2 2 445.438 0.725 40 0 biogenic,in-vitro ICABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCOCC2)on1)NCC[NH+]1CCOCC1 ZINC000020504022 527125698 /nfs/dbraw/zinc/12/56/98/527125698.db2.gz QDMKVVJKVYXNRH-OALUTQOASA-N 2 2 435.569 0.114 40 0 biogenic,in-vitro ICABLP Cc1ccc(C[N@@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[NH+](C)CC2)N3C)cc1 ZINC000022923502 556341486 /nfs/dbraw/zinc/34/14/86/556341486.db2.gz GIPWNCGSPMWBBI-XJUOHMSHSA-N 2 2 427.593 0.922 40 0 biogenic,in-vitro ICABLP Cc1ccc(C[N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[NH+](C)CC2)N3C)cc1 ZINC000022923502 556341485 /nfs/dbraw/zinc/34/14/85/556341485.db2.gz GIPWNCGSPMWBBI-XJUOHMSHSA-N 2 2 427.593 0.922 40 0 biogenic,in-vitro ICABLP Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[NH+](C)CC2)[N@@H+]3C)cc1 ZINC000022923502 556341483 /nfs/dbraw/zinc/34/14/83/556341483.db2.gz GIPWNCGSPMWBBI-XJUOHMSHSA-N 2 2 427.593 0.922 40 0 biogenic,in-vitro ICABLP Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[NH+](C)CC2)[N@H+]3C)cc1 ZINC000022923502 556341481 /nfs/dbraw/zinc/34/14/81/556341481.db2.gz GIPWNCGSPMWBBI-XJUOHMSHSA-N 2 2 427.593 0.922 40 0 biogenic,in-vitro ICABLP Cc1nc2ccccc2nc1SC(C(=O)N1CC[NH+](C)CC1)C(=O)N1CC[NH+](C)CC1 ZINC000033362659 556563107 /nfs/dbraw/zinc/56/31/07/556563107.db2.gz XALZLMGADYRQQK-UHFFFAOYSA-N 2 2 442.589 0.947 40 0 ICABLP COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ncccn2)CC1 ZINC000067870884 291312645 /nfs/dbraw/zinc/31/26/45/291312645.db2.gz DJXFIGZRSCBWTO-GBESFXJTSA-N 2 2 433.626 0.420 40 0 biogenic,in-vitro ICABLP CC(C)[NH+]1CCN(S(=O)(=O)c2cncc(Br)c2N2CC[NH2+]CC2)CC1 ZINC000072210929 557341086 /nfs/dbraw/zinc/34/10/86/557341086.db2.gz OCRWHBHJMRDYOK-UHFFFAOYSA-N 2 2 432.388 0.968 40 0 ICABLP Cn1cc(C[NH+]2C[C@@H]3C[N@@H+](Cc4cnn(C)c4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056189 557167340 /nfs/dbraw/zinc/16/73/40/557167340.db2.gz TTXCDUDVARTYIM-GMAHTHKFSA-N 2 2 441.580 0.727 40 0 ICABLP Cn1cc(C[NH+]2C[C@@H]3C[N@H+](Cc4cnn(C)c4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056189 557167338 /nfs/dbraw/zinc/16/73/38/557167338.db2.gz TTXCDUDVARTYIM-GMAHTHKFSA-N 2 2 441.580 0.727 40 0 ICABLP Cn1cc(C[N@H+]2C[C@@H]3C[NH+](Cc4cnn(C)c4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056189 557167332 /nfs/dbraw/zinc/16/73/32/557167332.db2.gz TTXCDUDVARTYIM-GMAHTHKFSA-N 2 2 441.580 0.727 40 0 ICABLP Cn1cc(C[N@@H+]2C[C@@H]3C[NH+](Cc4cnn(C)c4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056189 557167330 /nfs/dbraw/zinc/16/73/30/557167330.db2.gz TTXCDUDVARTYIM-GMAHTHKFSA-N 2 2 441.580 0.727 40 0 ICABLP COc1ncccc1C[NH+]1CCC2(CC1)O[C@H](C(=O)N1CC[NH+](C)CC1)Cn1ccnc12 ZINC000096243747 557187535 /nfs/dbraw/zinc/18/75/35/557187535.db2.gz BBGHKJHPBSYGIX-IBGZPJMESA-N 2 2 440.548 0.951 40 0 ICABLP COc1ncccc1C[NH+]1CCC2(CC1)O[C@@H](C(=O)N1CC[NH+](C)CC1)Cn1ccnc12 ZINC000096243748 557187568 /nfs/dbraw/zinc/18/75/68/557187568.db2.gz BBGHKJHPBSYGIX-LJQANCHMSA-N 2 2 440.548 0.951 40 0 ICABLP COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3[nH]cc[nH+]3)[N@H+]2C)cc1 ZINC000096536582 291314222 /nfs/dbraw/zinc/31/42/22/291314222.db2.gz KXZMWVSWCNPQAZ-KPLVRAHFSA-N 2 2 440.548 0.888 40 0 biogenic,in-vitro ICABLP COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3[nH]cc[nH+]3)[N@@H+]2C)cc1 ZINC000096536582 291314219 /nfs/dbraw/zinc/31/42/19/291314219.db2.gz KXZMWVSWCNPQAZ-KPLVRAHFSA-N 2 2 440.548 0.888 40 0 biogenic,in-vitro ICABLP Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]Cc3cnccc3Cl)[C@@H](O)[C@H]2O1 ZINC000225519769 291315819 /nfs/dbraw/zinc/31/58/19/291315819.db2.gz BVAPASHHAKGHIK-AVQZXHFCSA-N 2 2 435.912 0.550 40 0 biogenic,in-vitro ICABLP COc1ccccc1C[NH2+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3[nH+]ccn3C)O[C@@H]2[C@@H]1O ZINC000225520053 291314667 /nfs/dbraw/zinc/31/46/67/291314667.db2.gz UXONSGDQELCSJU-QIFAKEJRSA-N 2 2 430.505 0.511 40 0 biogenic,in-vitro ICABLP Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1 ZINC000225520278 291315804 /nfs/dbraw/zinc/31/58/04/291315804.db2.gz NJRLPVWYNTYVGX-HIBCTMLNSA-N 2 2 428.480 0.880 40 0 biogenic,in-vitro ICABLP Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3Cc4ccccc4C3)[C@@H](O)[C@H]2O1 ZINC000225520599 291315825 /nfs/dbraw/zinc/31/58/25/291315825.db2.gz AMLBVISKHOCEPO-SWBPKETKSA-N 2 2 426.517 0.469 40 0 biogenic,in-vitro ICABLP CN(C)c1cc(N2CC[C@@](O)(C[NH2+]Cc3ccc(OCCOCCO)cc3)C2)[nH+]cn1 ZINC000257265955 556712933 /nfs/dbraw/zinc/71/29/33/556712933.db2.gz MAZWCYRCXJDMLO-JOCHJYFZSA-N 2 2 431.537 0.661 40 0 ICABLP CN(C)c1cc(N2CC[C@@](O)(C[NH2+]Cc3ccc(OCCOCCO)cc3)C2)nc[nH+]1 ZINC000257265955 556712931 /nfs/dbraw/zinc/71/29/31/556712931.db2.gz MAZWCYRCXJDMLO-JOCHJYFZSA-N 2 2 431.537 0.661 40 0 ICABLP CN(C)c1cc(N2CC[C@](O)(C[NH2+]Cc3ccc(OCCOCCO)cc3)C2)[nH+]cn1 ZINC000257265956 556712984 /nfs/dbraw/zinc/71/29/84/556712984.db2.gz MAZWCYRCXJDMLO-QFIPXVFZSA-N 2 2 431.537 0.661 40 0 ICABLP CN(C)c1cc(N2CC[C@](O)(C[NH2+]Cc3ccc(OCCOCCO)cc3)C2)nc[nH+]1 ZINC000257265956 556712982 /nfs/dbraw/zinc/71/29/82/556712982.db2.gz MAZWCYRCXJDMLO-QFIPXVFZSA-N 2 2 431.537 0.661 40 0 ICABLP CC(=O)NCCCC[C@H]([NH3+])C(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257266814 568696227 /nfs/dbraw/zinc/69/62/27/568696227.db2.gz MEQDTODYYXZTCR-SFHVURJKSA-N 2 2 428.537 0.711 40 0 ICABLP CN(C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257275710 568700208 /nfs/dbraw/zinc/70/02/08/568700208.db2.gz NQOPGYMSUBHELC-MQSCRBSSSA-N 2 2 444.576 0.947 40 0 ICABLP CN(C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257275710 568700205 /nfs/dbraw/zinc/70/02/05/568700205.db2.gz NQOPGYMSUBHELC-MQSCRBSSSA-N 2 2 444.576 0.947 40 0 ICABLP CC(=O)NC1CC[NH+](C[C@]2(O)CC[N@@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1 ZINC000257279523 556714531 /nfs/dbraw/zinc/71/45/31/556714531.db2.gz OGZYBLZXBUKADZ-HSZRJFAPSA-N 2 2 435.565 0.612 40 0 ICABLP CC(=O)NC1CC[NH+](C[C@]2(O)CC[N@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1 ZINC000257279523 556714529 /nfs/dbraw/zinc/71/45/29/556714529.db2.gz OGZYBLZXBUKADZ-HSZRJFAPSA-N 2 2 435.565 0.612 40 0 ICABLP CC(=O)NC1CC[NH+](C[C@@]2(O)CC[N@@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1 ZINC000257279524 556714920 /nfs/dbraw/zinc/71/49/20/556714920.db2.gz OGZYBLZXBUKADZ-QHCPKHFHSA-N 2 2 435.565 0.612 40 0 ICABLP CC(=O)NC1CC[NH+](C[C@@]2(O)CC[N@H+](Cc3ccc(OCCOCCO)cc3)C2)CC1 ZINC000257279524 556714917 /nfs/dbraw/zinc/71/49/17/556714917.db2.gz OGZYBLZXBUKADZ-QHCPKHFHSA-N 2 2 435.565 0.612 40 0 ICABLP Cc1cc(N2CC[C@@](O)(C[NH2+]Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)nc[nH+]1 ZINC000257292193 556716399 /nfs/dbraw/zinc/71/63/99/556716399.db2.gz QKKYIBWFQZNSBC-HSZRJFAPSA-N 2 2 441.532 0.754 40 0 ICABLP Cc1cc(N2CC[C@](O)(C[NH2+]Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)nc[nH+]1 ZINC000257292194 556716369 /nfs/dbraw/zinc/71/63/69/556716369.db2.gz QKKYIBWFQZNSBC-QHCPKHFHSA-N 2 2 441.532 0.754 40 0 ICABLP CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000257311179 568716068 /nfs/dbraw/zinc/71/60/68/568716068.db2.gz UIHPJNYLZVUOFO-HSZRJFAPSA-N 2 2 440.548 0.617 40 0 ICABLP CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000257311180 568716023 /nfs/dbraw/zinc/71/60/23/568716023.db2.gz UIHPJNYLZVUOFO-QHCPKHFHSA-N 2 2 440.548 0.617 40 0 ICABLP O=C(N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257317563 568718868 /nfs/dbraw/zinc/71/88/68/568718868.db2.gz VKGQXYWZQNZSRC-KCZVDYSFSA-N 2 2 430.549 0.605 40 0 ICABLP O=C(N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257317563 568718867 /nfs/dbraw/zinc/71/88/67/568718867.db2.gz VKGQXYWZQNZSRC-KCZVDYSFSA-N 2 2 430.549 0.605 40 0 ICABLP COc1cc(C[N@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000257325578 556704823 /nfs/dbraw/zinc/70/48/23/556704823.db2.gz WTOYKOACMOFJSF-RTBURBONSA-N 2 2 441.594 0.900 40 0 ICABLP COc1cc(C[N@@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000257325578 556704821 /nfs/dbraw/zinc/70/48/21/556704821.db2.gz WTOYKOACMOFJSF-RTBURBONSA-N 2 2 441.594 0.900 40 0 ICABLP CCOc1cc(C[N@H+]2C[C@@H](O)[C@H](NC(=O)COC)C2)ccc1OCC[NH+]1CCOCC1 ZINC000257328351 556705629 /nfs/dbraw/zinc/70/56/29/556705629.db2.gz XFGCFERFSBALDZ-RTBURBONSA-N 2 2 437.537 0.104 40 0 ICABLP CCOc1cc(C[N@@H+]2C[C@@H](O)[C@H](NC(=O)COC)C2)ccc1OCC[NH+]1CCOCC1 ZINC000257328351 556705626 /nfs/dbraw/zinc/70/56/26/556705626.db2.gz XFGCFERFSBALDZ-RTBURBONSA-N 2 2 437.537 0.104 40 0 ICABLP CC(=O)N[C@@H](CCCC[NH3+])C(=O)NCC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257333052 568725854 /nfs/dbraw/zinc/72/58/54/568725854.db2.gz XZWXQTQQRNCATR-IBGZPJMESA-N 2 2 428.537 0.711 40 0 ICABLP CN(C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257338080 568727868 /nfs/dbraw/zinc/72/78/68/568727868.db2.gz YVSQOUZKSFCOLK-KCZVDYSFSA-N 2 2 430.549 0.557 40 0 ICABLP CN(C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)[C@@H]1CC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O ZINC000257338080 568727867 /nfs/dbraw/zinc/72/78/67/568727867.db2.gz YVSQOUZKSFCOLK-KCZVDYSFSA-N 2 2 430.549 0.557 40 0 ICABLP CCOc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000257338745 556706702 /nfs/dbraw/zinc/70/67/02/556706702.db2.gz YYUPZSURYTWYOO-VXKWHMMOSA-N 3 2 448.608 0.589 40 0 ICABLP CCOc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000257338745 556706699 /nfs/dbraw/zinc/70/66/99/556706699.db2.gz YYUPZSURYTWYOO-VXKWHMMOSA-N 3 2 448.608 0.589 40 0 ICABLP CCOc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000257338745 556706697 /nfs/dbraw/zinc/70/66/97/556706697.db2.gz YYUPZSURYTWYOO-VXKWHMMOSA-N 2 2 448.608 0.589 40 0 ICABLP CCOc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000257338745 556706696 /nfs/dbraw/zinc/70/66/96/556706696.db2.gz YYUPZSURYTWYOO-VXKWHMMOSA-N 2 2 448.608 0.589 40 0 ICABLP CC(=O)NC1CC[NH+](C[C@]2(O)CCN(CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)C2)CC1 ZINC000257340771 568728881 /nfs/dbraw/zinc/72/88/81/568728881.db2.gz ZHMVVBRGJKKSTE-HSZRJFAPSA-N 2 2 442.564 0.858 40 0 ICABLP CC(=O)NC1CC[NH+](C[C@@]2(O)CCN(CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)C2)CC1 ZINC000257340772 568728989 /nfs/dbraw/zinc/72/89/89/568728989.db2.gz ZHMVVBRGJKKSTE-QHCPKHFHSA-N 2 2 442.564 0.858 40 0 ICABLP C[NH+]1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCCO)n2)CC1 ZINC000328985698 568808679 /nfs/dbraw/zinc/80/86/79/568808679.db2.gz HUHQPYKLHJTBGC-UHFFFAOYSA-N 2 2 440.470 0.950 40 0 ICABLP O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000585108719 557043915 /nfs/dbraw/zinc/04/39/15/557043915.db2.gz IHMFWVTYHXYUDM-PWIZWCRZSA-N 2 2 430.530 0.765 40 0 ICABLP O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@H]2OCC[C@H]2[N@H+](Cc2ccc(-n3cc[nH+]c3)cc2)C1 ZINC000585108719 557043910 /nfs/dbraw/zinc/04/39/10/557043910.db2.gz IHMFWVTYHXYUDM-PWIZWCRZSA-N 2 2 430.530 0.765 40 0 ICABLP O=C(NC[C@]1(O)C[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1ccccn1 ZINC000585270741 568617261 /nfs/dbraw/zinc/61/72/61/568617261.db2.gz ATTJRVISFWNJMS-GGAORHGYSA-N 2 2 426.517 0.251 40 0 ICABLP O=C(NC[C@]1(O)C[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1ccccn1 ZINC000585270741 568617260 /nfs/dbraw/zinc/61/72/60/568617260.db2.gz ATTJRVISFWNJMS-GGAORHGYSA-N 2 2 426.517 0.251 40 0 ICABLP COc1cc(C[NH2+]C[C@]2(O)CCN(c3ncccn3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585270746 568617157 /nfs/dbraw/zinc/61/71/57/568617157.db2.gz AVJYUXVNXWDQBV-HSZRJFAPSA-N 2 2 443.548 0.927 40 0 ICABLP COc1cc(C[NH2+]C[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585270749 568617135 /nfs/dbraw/zinc/61/71/35/568617135.db2.gz AVJYUXVNXWDQBV-QHCPKHFHSA-N 2 2 443.548 0.927 40 0 ICABLP CCOc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585270753 568617276 /nfs/dbraw/zinc/61/72/76/568617276.db2.gz AXLPZAMBRSKRAB-SFTDATJTSA-N 2 2 435.565 0.674 40 0 ICABLP CCOc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585270753 568617275 /nfs/dbraw/zinc/61/72/75/568617275.db2.gz AXLPZAMBRSKRAB-SFTDATJTSA-N 2 2 435.565 0.674 40 0 ICABLP COc1cc(C[N@H+]2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585271344 568618139 /nfs/dbraw/zinc/61/81/39/568618139.db2.gz FKEYISIDKNVUHV-HSZRJFAPSA-N 2 2 435.565 0.675 40 0 ICABLP COc1cc(C[N@@H+]2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585271344 568618137 /nfs/dbraw/zinc/61/81/37/568618137.db2.gz FKEYISIDKNVUHV-HSZRJFAPSA-N 2 2 435.565 0.675 40 0 ICABLP COc1cc(C[N@H+]2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585271345 568618183 /nfs/dbraw/zinc/61/81/83/568618183.db2.gz FKEYISIDKNVUHV-QHCPKHFHSA-N 2 2 435.565 0.675 40 0 ICABLP COc1cc(C[N@@H+]2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585271345 568618182 /nfs/dbraw/zinc/61/81/82/568618182.db2.gz FKEYISIDKNVUHV-QHCPKHFHSA-N 2 2 435.565 0.675 40 0 ICABLP O=C(NC[C@]1(O)CC[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1cscn1 ZINC000585272834 568617933 /nfs/dbraw/zinc/61/79/33/568617933.db2.gz MYTYNFIPCMMVHH-IFMALSPDSA-N 2 2 446.573 0.703 40 0 ICABLP O=C(NC[C@]1(O)CC[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1cscn1 ZINC000585272834 568617930 /nfs/dbraw/zinc/61/79/30/568617930.db2.gz MYTYNFIPCMMVHH-IFMALSPDSA-N 2 2 446.573 0.703 40 0 ICABLP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585273549 557215890 /nfs/dbraw/zinc/21/58/90/557215890.db2.gz QOJYBDNRDIRSCX-SFTDATJTSA-N 3 2 434.581 0.199 40 0 ICABLP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585273549 557215888 /nfs/dbraw/zinc/21/58/88/557215888.db2.gz QOJYBDNRDIRSCX-SFTDATJTSA-N 3 2 434.581 0.199 40 0 ICABLP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273549 557215886 /nfs/dbraw/zinc/21/58/86/557215886.db2.gz QOJYBDNRDIRSCX-SFTDATJTSA-N 2 2 434.581 0.199 40 0 ICABLP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273549 557215885 /nfs/dbraw/zinc/21/58/85/557215885.db2.gz QOJYBDNRDIRSCX-SFTDATJTSA-N 2 2 434.581 0.199 40 0 ICABLP COc1cc(C[N@H+]2CC[C@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585273922 557218048 /nfs/dbraw/zinc/21/80/48/557218048.db2.gz SYIVDPRCLZFIRK-DEOSSOPVSA-N 3 2 448.608 0.590 40 0 ICABLP COc1cc(C[N@@H+]2CC[C@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585273922 557218044 /nfs/dbraw/zinc/21/80/44/557218044.db2.gz SYIVDPRCLZFIRK-DEOSSOPVSA-N 3 2 448.608 0.590 40 0 ICABLP COc1cc(C[N@H+]2CC[C@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273922 557218043 /nfs/dbraw/zinc/21/80/43/557218043.db2.gz SYIVDPRCLZFIRK-DEOSSOPVSA-N 2 2 448.608 0.590 40 0 ICABLP COc1cc(C[N@@H+]2CC[C@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273922 557218038 /nfs/dbraw/zinc/21/80/38/557218038.db2.gz SYIVDPRCLZFIRK-DEOSSOPVSA-N 2 2 448.608 0.590 40 0 ICABLP COc1cc(C[N@H+]2CC[C@@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585273923 557218092 /nfs/dbraw/zinc/21/80/92/557218092.db2.gz SYIVDPRCLZFIRK-XMMPIXPASA-N 3 2 448.608 0.590 40 0 ICABLP COc1cc(C[N@@H+]2CC[C@@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCC[NH+]1CCOCC1 ZINC000585273923 557218089 /nfs/dbraw/zinc/21/80/89/557218089.db2.gz SYIVDPRCLZFIRK-XMMPIXPASA-N 3 2 448.608 0.590 40 0 ICABLP COc1cc(C[N@H+]2CC[C@@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273923 557218087 /nfs/dbraw/zinc/21/80/87/557218087.db2.gz SYIVDPRCLZFIRK-XMMPIXPASA-N 2 2 448.608 0.590 40 0 ICABLP COc1cc(C[N@@H+]2CC[C@@](O)(CN3CC[NH+](C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273923 557218083 /nfs/dbraw/zinc/21/80/83/557218083.db2.gz SYIVDPRCLZFIRK-XMMPIXPASA-N 2 2 448.608 0.590 40 0 ICABLP CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccc(OCC[NH+]4CCOCC4)cc3)C[C@@H]2O)CC1 ZINC000585274196 557218539 /nfs/dbraw/zinc/21/85/39/557218539.db2.gz UMQXWUMBOYQSBU-GOTSBHOMSA-N 2 2 432.565 0.107 40 0 ICABLP CC(=O)N1CCN([C@H]2C[N@H+](Cc3ccc(OCC[NH+]4CCOCC4)cc3)C[C@@H]2O)CC1 ZINC000585274196 557218538 /nfs/dbraw/zinc/21/85/38/557218538.db2.gz UMQXWUMBOYQSBU-GOTSBHOMSA-N 2 2 432.565 0.107 40 0 ICABLP O=C(NC[C@]1(O)C[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1cscn1 ZINC000585274459 568618429 /nfs/dbraw/zinc/61/84/29/568618429.db2.gz XOKDZTZKFIDSRZ-CTNGQTDRSA-N 2 2 432.546 0.313 40 0 ICABLP O=C(NC[C@]1(O)C[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1cscn1 ZINC000585274459 568618428 /nfs/dbraw/zinc/61/84/28/568618428.db2.gz XOKDZTZKFIDSRZ-CTNGQTDRSA-N 2 2 432.546 0.313 40 0 ICABLP O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(C[NH2+]CCC[NH+]2CCOCC2)[C@@H](O)C1 ZINC000585284396 557224116 /nfs/dbraw/zinc/22/41/16/557224116.db2.gz KUIPPDJGOYQSER-FPOVZHCZSA-N 2 2 425.957 0.519 40 0 ICABLP Cc1cc(N2CC[NH+](C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)nc(C)[nH+]1 ZINC000585290763 557227864 /nfs/dbraw/zinc/22/78/64/557227864.db2.gz DTWWSSWZLYSION-CTNGQTDRSA-N 2 2 447.561 0.012 40 0 ICABLP O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000585291250 557228667 /nfs/dbraw/zinc/22/86/67/557228667.db2.gz MFVPQRFGHXAXCQ-YADHBBJMSA-N 2 2 446.573 0.432 40 0 ICABLP CNc1cc(C2CC[NH+](C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)cc[nH+]1 ZINC000585291281 569583256 /nfs/dbraw/zinc/58/32/56/569583256.db2.gz MRRAXLUSFLVCPP-IRLDBZIGSA-N 2 2 446.573 1.099 40 0 ICABLP