smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCOc1ccc(C[N@@H+]2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1 ZINC000585271844 559117874 /nfs/dbraw/zinc/11/78/74/559117874.db2.gz KQZAEVXWXNAKMT-QHCPKHFHSA-N 2 1 418.509 2.408 40 0 HEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1 ZINC000585271844 559117876 /nfs/dbraw/zinc/11/78/76/559117876.db2.gz KQZAEVXWXNAKMT-QHCPKHFHSA-N 2 1 418.509 2.408 40 0 HEABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019086282 569345316 /nfs/dbraw/zinc/34/53/16/569345316.db2.gz QKSWRLUEVKNXTK-UXPWSPDFSA-N 2 1 404.530 2.306 40 0 HEABMP C[NH+](C)CCOc1ccc(C[N@@H+]2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1 ZINC000585271384 559116777 /nfs/dbraw/zinc/11/67/77/559116777.db2.gz HQMDPDQQPWPTSF-HSZRJFAPSA-N 2 1 418.509 2.408 40 0 HEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1 ZINC000585271384 559116778 /nfs/dbraw/zinc/11/67/78/559116778.db2.gz HQMDPDQQPWPTSF-HSZRJFAPSA-N 2 1 418.509 2.408 40 0 HEABMP C[NH+]1CCN(c2ncc3c(n2)[C@@]2(CC[N@H+](Cc4ccc5c(c4)CCC5)C2)COC3)CC1 ZINC000248100897 568747486 /nfs/dbraw/zinc/74/74/86/568747486.db2.gz DVHSOGHZCYGPLB-RUZDIDTESA-N 2 1 419.573 2.391 40 0 HEABMP C[NH+]1CCN(c2ncc3c(n2)[C@@]2(CC[N@@H+](Cc4ccc5c(c4)CCC5)C2)COC3)CC1 ZINC000248100897 568747487 /nfs/dbraw/zinc/74/74/87/568747487.db2.gz DVHSOGHZCYGPLB-RUZDIDTESA-N 2 1 419.573 2.391 40 0 HEABMP CC(C)NC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008299219 291203461 /nfs/dbraw/zinc/20/34/61/291203461.db2.gz PYPXVEFUSIRPQE-FCEUIQTBSA-N 2 1 410.566 2.145 40 0 biogenic,in-vitro HEABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734307 557851449 /nfs/dbraw/zinc/85/14/49/557851449.db2.gz QKSWRLUEVKNXTK-DBVUQKKJSA-N 2 1 404.530 2.306 40 0 HEABMP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@@H+](Cc1ccc(OC)cc1)CCC2 ZINC000096055940 559093750 /nfs/dbraw/zinc/09/37/50/559093750.db2.gz UPFLTZIRUOKUSL-REWPJTCUSA-N 2 1 403.567 2.334 40 0 HEABMP COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)N3CC[NH+](C)CC3)no2)cc1 ZINC000020504020 560093759 /nfs/dbraw/zinc/09/37/59/560093759.db2.gz HWBADRJOBIRDAT-OALUTQOASA-N 2 1 412.534 2.283 40 0 biogenic,in-vitro HEABMP Cc1cc(=O)n2c(n1)NC(N1CCC([NH+]3CCCCC3)CC1)=[NH+][C@@H]2c1cccnc1 ZINC000009265090 560757649 /nfs/dbraw/zinc/75/76/49/560757649.db2.gz BDTMLSTWDSPABD-FQEVSTJZSA-N 2 1 407.522 2.225 40 0 HEABMP Cc1ccc(CNC(=O)[C@H]2C[N@H+](C)CC3(CC[NH+](Cc4cccnc4)CC3)O2)cc1 ZINC000306142507 568904047 /nfs/dbraw/zinc/90/40/47/568904047.db2.gz XBDDGWADJYUSQO-JOCHJYFZSA-N 2 1 408.546 2.372 40 0 HEABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCC[N@@H+](CC2CC2)C1 ZINC000019699628 558966772 /nfs/dbraw/zinc/96/67/72/558966772.db2.gz NUVABSWTDQJJRP-OAQYLSRUSA-N 2 1 410.562 2.490 40 0 HEABMP O[C@H]1[C@H](C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)OC[C@@H]1[NH2+]C1CCCC1 ZINC000514288631 560034361 /nfs/dbraw/zinc/03/43/61/560034361.db2.gz JKMKZUUKHYLMRO-SLFFLAALSA-N 2 1 413.484 2.488 40 0 biogenic,in-vitro HEABMP C[NH+](C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156162 559100248 /nfs/dbraw/zinc/10/02/48/559100248.db2.gz ZNOSZEBMGGWHQG-PZJWPPBQSA-N 2 1 418.545 2.495 40 0 HEABMP C[NH+](C)[C@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156161 559100267 /nfs/dbraw/zinc/10/02/67/559100267.db2.gz ZNOSZEBMGGWHQG-CTNGQTDRSA-N 2 1 418.545 2.495 40 0 HEABMP C[NH+](C)CCOc1ccc(C[N@@H+]2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1 ZINC000585271392 559116797 /nfs/dbraw/zinc/11/67/97/559116797.db2.gz HQMDPDQQPWPTSF-QHCPKHFHSA-N 2 1 418.509 2.408 40 0 HEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1 ZINC000585271392 559116798 /nfs/dbraw/zinc/11/67/98/559116798.db2.gz HQMDPDQQPWPTSF-QHCPKHFHSA-N 2 1 418.509 2.408 40 0 HEABMP COc1ccccc1N1CCN(C(=O)C[N@@H+]2CCC[C@@H](Cn3cc[nH+]c3C)C2)CC1 ZINC000019658087 558949906 /nfs/dbraw/zinc/94/99/06/558949906.db2.gz UBSBFCJJXQFEBN-HXUWFJFHSA-N 2 1 411.550 2.261 40 0 HEABMP COc1ccccc1N1CCN(C(=O)C[N@H+]2CCC[C@@H](Cn3cc[nH+]c3C)C2)CC1 ZINC000019658087 558949909 /nfs/dbraw/zinc/94/99/09/558949909.db2.gz UBSBFCJJXQFEBN-HXUWFJFHSA-N 2 1 411.550 2.261 40 0 HEABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCC[N@@H+](CC2CC2)C1 ZINC000019699629 558966676 /nfs/dbraw/zinc/96/66/76/558966676.db2.gz NUVABSWTDQJJRP-NRFANRHFSA-N 2 1 410.562 2.490 40 0 HEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](CC3CC3)CC1)CC[N@@H+](Cc1cccnc1)C2 ZINC000306132238 568894414 /nfs/dbraw/zinc/89/44/14/568894414.db2.gz LCOZEAIUZPMKTB-UHFFFAOYSA-N 2 1 405.546 2.245 40 0 HEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](CC3CC3)CC1)CC[N@H+](Cc1cccnc1)C2 ZINC000306132238 568894415 /nfs/dbraw/zinc/89/44/15/568894415.db2.gz LCOZEAIUZPMKTB-UHFFFAOYSA-N 2 1 405.546 2.245 40 0 HEABMP C[N@H+]1CCCN(C(=O)c2ccc3nnc([C@@H]4CC[NH+](Cc5ccccc5)C4)n3c2)CC1 ZINC000096267522 559108212 /nfs/dbraw/zinc/10/82/12/559108212.db2.gz ASRIAGHNMDSSGH-HXUWFJFHSA-N 2 1 418.545 2.497 40 0 HEABMP C[NH+]1CCCN(C(=O)c2ccc3nnc([C@@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)CC1 ZINC000096267522 559108214 /nfs/dbraw/zinc/10/82/14/559108214.db2.gz ASRIAGHNMDSSGH-HXUWFJFHSA-N 2 1 418.545 2.497 40 0 HEABMP C[NH+]1CCCN(C(=O)c2ccc3nnc([C@@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)CC1 ZINC000096267522 559108216 /nfs/dbraw/zinc/10/82/16/559108216.db2.gz ASRIAGHNMDSSGH-HXUWFJFHSA-N 2 1 418.545 2.497 40 0 HEABMP Cc1cc(C)n2ncc(C[N@@H+]3CC=CC[C@@]4(C(=O)N5CC[NH+](C)CC5)CCC[C@@H]34)c2n1 ZINC000019116582 558842108 /nfs/dbraw/zinc/84/21/08/558842108.db2.gz JGWRIBNLBVEJIZ-ZJSXRUAMSA-N 2 1 422.577 2.421 40 0 HEABMP Cc1cc(C)n2ncc(C[N@H+]3CC=CC[C@@]4(C(=O)N5CC[NH+](C)CC5)CCC[C@@H]34)c2n1 ZINC000019116582 558842109 /nfs/dbraw/zinc/84/21/09/558842109.db2.gz JGWRIBNLBVEJIZ-ZJSXRUAMSA-N 2 1 422.577 2.421 40 0 HEABMP CCN1CC[C@@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036431 559090130 /nfs/dbraw/zinc/09/01/30/559090130.db2.gz ROUGFZIXTBYORB-XMMPIXPASA-N 2 1 415.578 2.478 40 0 HEABMP Cc1ccc(CNC(=O)[C@@H]2C[N@H+](C)CC3(CC[NH+](Cc4cccnc4)CC3)O2)cc1 ZINC000306142508 568904017 /nfs/dbraw/zinc/90/40/17/568904017.db2.gz XBDDGWADJYUSQO-QFIPXVFZSA-N 2 1 408.546 2.372 40 0 HEABMP C[NH+](C)CCOc1cccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)c1 ZINC000585281799 559119549 /nfs/dbraw/zinc/11/95/49/559119549.db2.gz AURULTCFCDDOEF-GOTSBHOMSA-N 2 1 418.509 2.143 40 0 HEABMP CC(=O)N1CCC([NH2+]C2(Cc3cc(C[N@@H+](C)Cc4ccccc4)on3)COC2)CC1 ZINC000067898092 291202670 /nfs/dbraw/zinc/20/26/70/291202670.db2.gz DXTXISARVACZQX-UHFFFAOYSA-N 2 1 412.534 2.219 40 0 biogenic,in-vitro HEABMP CC(=O)N1CCC([NH2+]C2(Cc3cc(C[N@H+](C)Cc4ccccc4)on3)COC2)CC1 ZINC000067898092 291202673 /nfs/dbraw/zinc/20/26/73/291202673.db2.gz DXTXISARVACZQX-UHFFFAOYSA-N 2 1 412.534 2.219 40 0 biogenic,in-vitro HEABMP CN(C)C(=O)[C@@]12C[N@H+](Cc3cnn(C)c3)C[C@@H]1C[NH+](Cc1cccs1)CCC2 ZINC000096083058 559094938 /nfs/dbraw/zinc/09/49/38/559094938.db2.gz NOFYDVGHSAEEQG-RXVVDRJESA-N 2 1 401.580 2.284 40 0 HEABMP CN(C)C(=O)[C@@]12C[N@@H+](Cc3cnn(C)c3)C[C@@H]1C[NH+](Cc1cccs1)CCC2 ZINC000096083058 559094940 /nfs/dbraw/zinc/09/49/40/559094940.db2.gz NOFYDVGHSAEEQG-RXVVDRJESA-N 2 1 401.580 2.284 40 0 HEABMP CN(C)C(=O)[C@@]12C[NH+](Cc3cnn(C)c3)C[C@@H]1C[N@H+](Cc1cccs1)CCC2 ZINC000096083058 559094942 /nfs/dbraw/zinc/09/49/42/559094942.db2.gz NOFYDVGHSAEEQG-RXVVDRJESA-N 2 1 401.580 2.284 40 0 HEABMP CN(C)C(=O)[C@@]12C[NH+](Cc3cnn(C)c3)C[C@@H]1C[N@@H+](Cc1cccs1)CCC2 ZINC000096083058 559094944 /nfs/dbraw/zinc/09/49/44/559094944.db2.gz NOFYDVGHSAEEQG-RXVVDRJESA-N 2 1 401.580 2.284 40 0 HEABMP C[NH+](C)CCOc1ccc(C[N@@H+]2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1 ZINC000585271842 559117912 /nfs/dbraw/zinc/11/79/12/559117912.db2.gz KQZAEVXWXNAKMT-HSZRJFAPSA-N 2 1 418.509 2.408 40 0 HEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1 ZINC000585271842 559117913 /nfs/dbraw/zinc/11/79/13/559117913.db2.gz KQZAEVXWXNAKMT-HSZRJFAPSA-N 2 1 418.509 2.408 40 0 HEABMP CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2cnn(C)c2)CC3)C1=O ZINC000096036461 559090210 /nfs/dbraw/zinc/09/02/10/559090210.db2.gz CSGLTHMSTJTJHX-XMMPIXPASA-N 2 1 422.577 2.152 40 0 HEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](C3CCC3)CC1)CC[N@@H+](Cc1cccnc1)C2 ZINC000306140080 568901967 /nfs/dbraw/zinc/90/19/67/568901967.db2.gz UJKFUDFFMQGCSD-UHFFFAOYSA-N 2 1 405.546 2.387 40 0 HEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](C3CCC3)CC1)CC[N@H+](Cc1cccnc1)C2 ZINC000306140080 568901968 /nfs/dbraw/zinc/90/19/68/568901968.db2.gz UJKFUDFFMQGCSD-UHFFFAOYSA-N 2 1 405.546 2.387 40 0 HEABMP Cc1cc(Nc2ncccn2)cc(C2CC[NH+](CCC(=O)N3CCOCC3)CC2)[nH+]1 ZINC000257226136 568783678 /nfs/dbraw/zinc/78/36/78/568783678.db2.gz FJGNKGYUQGOBHW-UHFFFAOYSA-N 2 1 410.522 2.352 40 0 HEABMP C[NH+]1CCC([NH2+]C[C@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)CC1 ZINC000077263005 291205451 /nfs/dbraw/zinc/20/54/51/291205451.db2.gz UFJYVIIACAMNRP-ACIOBRDBSA-N 2 1 415.534 2.388 40 0 biogenic,in-vitro HEABMP COc1ccccc1N1CCN(C(=O)C[N@@H+]2CCC[C@H](Cn3cc[nH+]c3C)C2)CC1 ZINC000019658089 558949864 /nfs/dbraw/zinc/94/98/64/558949864.db2.gz UBSBFCJJXQFEBN-FQEVSTJZSA-N 2 1 411.550 2.261 40 0 HEABMP COc1ccccc1N1CCN(C(=O)C[N@H+]2CCC[C@H](Cn3cc[nH+]c3C)C2)CC1 ZINC000019658089 558949867 /nfs/dbraw/zinc/94/98/67/558949867.db2.gz UBSBFCJJXQFEBN-FQEVSTJZSA-N 2 1 411.550 2.261 40 0 HEABMP C[NH+]1CCC(N2CCC[C@H]2c2nc(-c3ccc(N4CC[NH+](C)CC4)nc3)no2)CC1 ZINC000049155128 291205339 /nfs/dbraw/zinc/20/53/39/291205339.db2.gz MHVGJTWGRXDMEF-IBGZPJMESA-N 2 1 411.554 2.115 40 0 biogenic,in-vitro HEABMP CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3CN2CC[NH+](C)CC2)c1 ZINC000022926974 526126457 /nfs/dbraw/zinc/12/64/57/526126457.db2.gz WUZFLECBPDGKIK-CMKODMSKSA-N 2 1 417.623 2.488 40 0 biogenic,in-vitro HEABMP Cc1[nH+]ccn1[C@@H]1CC[C@@H](NC(=O)C2(Cc3ccccc3F)CC[NH+](C)CC2)[C@H]1O ZINC000257296194 568803277 /nfs/dbraw/zinc/80/32/77/568803277.db2.gz RBQOXIGAUGXHIA-NJDAHSKKSA-N 2 1 414.525 2.466 40 0 HEABMP C[NH+]1CCN(c2ncc3c(n2)[C@]2(CC[N@H+](Cc4ccc5c(c4)CCC5)C2)COC3)CC1 ZINC000248100906 568747339 /nfs/dbraw/zinc/74/73/39/568747339.db2.gz DVHSOGHZCYGPLB-VWLOTQADSA-N 2 1 419.573 2.391 40 0 HEABMP C[NH+]1CCN(c2ncc3c(n2)[C@]2(CC[N@@H+](Cc4ccc5c(c4)CCC5)C2)COC3)CC1 ZINC000248100906 568747342 /nfs/dbraw/zinc/74/73/42/568747342.db2.gz DVHSOGHZCYGPLB-VWLOTQADSA-N 2 1 419.573 2.391 40 0 HEABMP C[NH+]1CCN(C[C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000022926951 291205433 /nfs/dbraw/zinc/20/54/33/291205433.db2.gz OPURDJSLFFTBCW-CMKODMSKSA-N 2 1 424.511 2.393 40 0 biogenic,in-vitro HEABMP CC[N@@H+]1CCC[C@H]1CN(Cc1ccccn1)Cc1ccnc(N2CC[NH+](C)CC2)n1 ZINC000019527170 558908249 /nfs/dbraw/zinc/90/82/49/558908249.db2.gz LALZLKQHKBADMQ-QFIPXVFZSA-N 2 1 409.582 2.110 40 0 HEABMP CC[N@H+]1CCC[C@H]1CN(Cc1ccccn1)Cc1ccnc(N2CC[NH+](C)CC2)n1 ZINC000019527170 558908251 /nfs/dbraw/zinc/90/82/51/558908251.db2.gz LALZLKQHKBADMQ-QFIPXVFZSA-N 2 1 409.582 2.110 40 0 HEABMP CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CC[NH+](Cc2cnn(C)c2)CC3)C1=O ZINC000096036460 559090274 /nfs/dbraw/zinc/09/02/74/559090274.db2.gz CSGLTHMSTJTJHX-DEOSSOPVSA-N 2 1 422.577 2.152 40 0 HEABMP CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1 ZINC000008635649 291203430 /nfs/dbraw/zinc/20/34/30/291203430.db2.gz GEZUKUQVCYYWRV-CNNODRBYSA-N 2 1 417.573 2.366 40 0 biogenic,in-vitro HEABMP C[NH+]1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(COc3ccccc3)on2)CC1 ZINC000015673588 291205409 /nfs/dbraw/zinc/20/54/09/291205409.db2.gz VPSPFJFHEBDMLL-OALUTQOASA-N 2 1 412.534 2.186 40 0 biogenic,in-vitro HEABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734303 557851432 /nfs/dbraw/zinc/85/14/32/557851432.db2.gz QKSWRLUEVKNXTK-VDGAXYAQSA-N 2 1 404.530 2.306 40 0 HEABMP CC[N@@H+]1CCC[C@@H]1CN(Cc1ccccn1)Cc1ccnc(N2CC[NH+](C)CC2)n1 ZINC000019527169 558908323 /nfs/dbraw/zinc/90/83/23/558908323.db2.gz LALZLKQHKBADMQ-JOCHJYFZSA-N 2 1 409.582 2.110 40 0 HEABMP CC[N@H+]1CCC[C@@H]1CN(Cc1ccccn1)Cc1ccnc(N2CC[NH+](C)CC2)n1 ZINC000019527169 558908327 /nfs/dbraw/zinc/90/83/27/558908327.db2.gz LALZLKQHKBADMQ-JOCHJYFZSA-N 2 1 409.582 2.110 40 0 HEABMP C[NH+](C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156160 559100235 /nfs/dbraw/zinc/10/02/35/559100235.db2.gz ZNOSZEBMGGWHQG-TZIWHRDSSA-N 2 1 418.545 2.495 40 0 HEABMP CNc1cc(CN(C)C(=O)[C@@H](c2ccc(F)cc2)[NH+](C)C)nc(C2CC[NH2+]CC2)n1 ZINC000019710169 569428919 /nfs/dbraw/zinc/42/89/19/569428919.db2.gz JKLGBKNNNNTETJ-HXUWFJFHSA-N 2 1 414.529 2.386 40 0 HEABMP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCOCC2)cc1 ZINC000020503812 291205333 /nfs/dbraw/zinc/20/53/33/291205333.db2.gz IVPDLCMZPNGMEF-BBTUJRGHSA-N 2 1 417.623 2.082 40 0 biogenic,in-vitro HEABMP CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cccnc3)CC2)O1 ZINC000306141358 568903069 /nfs/dbraw/zinc/90/30/69/568903069.db2.gz VTAWNOJXILTURM-JOCHJYFZSA-N 2 1 408.546 2.405 40 0 HEABMP CCN1CC[C@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036430 559090169 /nfs/dbraw/zinc/09/01/69/559090169.db2.gz ROUGFZIXTBYORB-DEOSSOPVSA-N 2 1 415.578 2.478 40 0 HEABMP NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1Cc1ccccc1OCC[NH+]1CCCC1 ZINC000257232055 559283939 /nfs/dbraw/zinc/28/39/39/559283939.db2.gz GJGHYJGNMQBSSA-HSZRJFAPSA-N 2 1 422.573 2.333 40 0 HEABMP Cc1cc(=O)n2c(n1)NC(N1CCC([NH+]3CCCCC3)CC1)=[NH+][C@H]2c1cccnc1 ZINC000009265094 560757741 /nfs/dbraw/zinc/75/77/41/560757741.db2.gz BDTMLSTWDSPABD-HXUWFJFHSA-N 2 1 407.522 2.225 40 0 HEABMP C[NH+]1CCN(c2nccc(C[N@H+]3C[C@H]4[C@H](CC[C@]4(O)c4ccc(F)cc4)C3)n2)CC1 ZINC000072340412 558939108 /nfs/dbraw/zinc/93/91/08/558939108.db2.gz BRNJLPNTXYLCOG-FHZYATBESA-N 2 1 411.525 2.097 40 0 HEABMP C[NH+]1CCN(c2nccc(C[N@@H+]3C[C@H]4[C@H](CC[C@]4(O)c4ccc(F)cc4)C3)n2)CC1 ZINC000072340412 558939109 /nfs/dbraw/zinc/93/91/09/558939109.db2.gz BRNJLPNTXYLCOG-FHZYATBESA-N 2 1 411.525 2.097 40 0 HEABMP Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)COc2ccc(C[NH+]3CCCC3)cc2)[C@H]1O ZINC000257298896 568804249 /nfs/dbraw/zinc/80/42/49/568804249.db2.gz RNSRQRWGYKVQCR-MQSCRBSSSA-N 2 1 412.534 2.437 40 0 HEABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cnn(C)c4)CC2)C[N@@H+](C)C3)cc1 ZINC000306140857 568902656 /nfs/dbraw/zinc/90/26/56/568902656.db2.gz VFLGJNHTOMLWGR-UHFFFAOYSA-N 2 1 407.522 2.124 40 0 HEABMP COc1ccc(-c2nnc3n2C2(CC[NH+](Cc4cnn(C)c4)CC2)C[N@H+](C)C3)cc1 ZINC000306140857 568902657 /nfs/dbraw/zinc/90/26/57/568902657.db2.gz VFLGJNHTOMLWGR-UHFFFAOYSA-N 2 1 407.522 2.124 40 0 HEABMP CN1C[C@H]([NH2+]Cc2cccc(Cl)c2)CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC1=O ZINC000096113391 291205469 /nfs/dbraw/zinc/20/54/69/291205469.db2.gz BWVZQLAPJLJYQZ-UYAOXDASSA-N 2 1 420.985 2.221 40 0 biogenic,in-vitro HEABMP C[NH+](C)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](Cc3ccccc3)C[C@H]2C1=O ZINC000012231865 558358051 /nfs/dbraw/zinc/35/80/51/558358051.db2.gz LMUGFCMEFJWEFP-RDPSFJRHSA-N 2 1 406.530 2.215 40 0 HEABMP C[N@H+]1CCCN(C(=O)c2ccc3nnc([C@H]4CC[NH+](Cc5ccccc5)C4)n3c2)CC1 ZINC000096267523 559108247 /nfs/dbraw/zinc/10/82/47/559108247.db2.gz ASRIAGHNMDSSGH-FQEVSTJZSA-N 2 1 418.545 2.497 40 0 HEABMP C[NH+]1CCCN(C(=O)c2ccc3nnc([C@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)CC1 ZINC000096267523 559108249 /nfs/dbraw/zinc/10/82/49/559108249.db2.gz ASRIAGHNMDSSGH-FQEVSTJZSA-N 2 1 418.545 2.497 40 0 HEABMP C[NH+]1CCCN(C(=O)c2ccc3nnc([C@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)CC1 ZINC000096267523 559108251 /nfs/dbraw/zinc/10/82/51/559108251.db2.gz ASRIAGHNMDSSGH-FQEVSTJZSA-N 2 1 418.545 2.497 40 0 HEABMP C[NH+](C)CCCn1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)ncc2c1=O ZINC000009290450 560757988 /nfs/dbraw/zinc/75/79/88/560757988.db2.gz BESHNKXHISWQBP-UHFFFAOYSA-N 2 1 406.534 2.065 40 0 HEABMP C[NH+](C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@@H+](CC(N)=O)CC[C@H]3O[C@@H]21 ZINC000257342246 568816862 /nfs/dbraw/zinc/81/68/62/568816862.db2.gz ZNTJLMKBQDQGGF-FLTJSSMESA-N 2 1 417.550 2.051 40 0 HEABMP COc1ccc(C[N@@H+](C)[C@H]2CN(Cc3ccc(OCC[NH+](C)C)cc3)C[C@@H]2O)cc1 ZINC000585270887 559116473 /nfs/dbraw/zinc/11/64/73/559116473.db2.gz CDTCOEKUAXGLBK-ZEQRLZLVSA-N 2 1 413.562 2.313 40 0 HEABMP COc1ccc(CN(C)[C@H]2C[N@H+](Cc3ccc(OCC[NH+](C)C)cc3)C[C@@H]2O)cc1 ZINC000585270887 559116475 /nfs/dbraw/zinc/11/64/75/559116475.db2.gz CDTCOEKUAXGLBK-ZEQRLZLVSA-N 2 1 413.562 2.313 40 0 HEABMP COc1ccc(CN(C)[C@H]2C[N@@H+](Cc3ccc(OCC[NH+](C)C)cc3)C[C@@H]2O)cc1 ZINC000585270887 559116476 /nfs/dbraw/zinc/11/64/76/559116476.db2.gz CDTCOEKUAXGLBK-ZEQRLZLVSA-N 2 1 413.562 2.313 40 0 HEABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019086286 569345265 /nfs/dbraw/zinc/34/52/65/569345265.db2.gz QKSWRLUEVKNXTK-AHRSYUTCSA-N 2 1 404.530 2.306 40 0 HEABMP CNc1cc(CN(C)C(=O)[C@H](c2ccc(F)cc2)[NH+](C)C)nc(C2CC[NH2+]CC2)n1 ZINC000019710168 569428881 /nfs/dbraw/zinc/42/88/81/569428881.db2.gz JKLGBKNNNNTETJ-FQEVSTJZSA-N 2 1 414.529 2.386 40 0 HEABMP C[NH+](C)[C@H]1CCN(C(=O)c2ccc3nnc([C@H]4CC[N@@H+](Cc5ccccc5)C4)n3c2)C1 ZINC000096156163 559100209 /nfs/dbraw/zinc/10/02/09/559100209.db2.gz ZNOSZEBMGGWHQG-FPOVZHCZSA-N 2 1 418.545 2.495 40 0 HEABMP C[NH+]1CCN(c2ncc3c(n2)[C@]2(CC[N@H+](Cc4cccc5cc[nH]c54)C2)COC3)CC1 ZINC000306134961 568896989 /nfs/dbraw/zinc/89/69/89/568896989.db2.gz OCPQYGCRFLJHKD-DEOSSOPVSA-N 2 1 418.545 2.384 40 0 HEABMP C[NH+]1CCN(c2ncc3c(n2)[C@]2(CC[N@@H+](Cc4cccc5cc[nH]c54)C2)COC3)CC1 ZINC000306134961 568896991 /nfs/dbraw/zinc/89/69/91/568896991.db2.gz OCPQYGCRFLJHKD-DEOSSOPVSA-N 2 1 418.545 2.384 40 0 HEABMP Cc1cccc(OC[C@@]2(O)C[N@@H+](Cc3cccc(OCC[NH+](C)C)c3)CC[C@@H]2O)c1 ZINC000585282100 559119894 /nfs/dbraw/zinc/11/98/94/559119894.db2.gz HARDWZFJUAQUAF-ZEQRLZLVSA-N 2 1 414.546 2.312 40 0 HEABMP NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1Cc1ccccc1OCC[NH+]1CCCC1 ZINC000257232056 559283884 /nfs/dbraw/zinc/28/38/84/559283884.db2.gz GJGHYJGNMQBSSA-QHCPKHFHSA-N 2 1 422.573 2.333 40 0 HEABMP CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)CC2(CC[NH+](Cc3cccnc3)CC2)O1 ZINC000306141359 568902975 /nfs/dbraw/zinc/90/29/75/568902975.db2.gz VTAWNOJXILTURM-QFIPXVFZSA-N 2 1 408.546 2.405 40 0 HEABMP CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCOCC2)cc1 ZINC000020503806 291203262 /nfs/dbraw/zinc/20/32/62/291203262.db2.gz FRRZHVCEFNDZBO-IRFCIJBXSA-N 2 1 400.523 2.053 40 0 biogenic,in-vitro HEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1 ZINC000585283012 559120388 /nfs/dbraw/zinc/12/03/88/559120388.db2.gz OOAZYDOLTSVVLF-GOTSBHOMSA-N 2 1 418.509 2.143 40 0 HEABMP Cc1[nH+]ccn1[C@@H]1CC[C@@H](N(C)C(=O)COc2ccc(C[NH+]3CCCC3)cc2)[C@H]1O ZINC000257228681 568784502 /nfs/dbraw/zinc/78/45/02/568784502.db2.gz FUVFHGJXGONHQV-MQSCRBSSSA-N 2 1 412.534 2.389 40 0 HEABMP