smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@@H]4CC[C@@]23C[N@H+]1C ZINC000253595618 222994278 /nfs/dbraw/zinc/99/42/78/222994278.db2.gz GPLGAQQQNWMVMM-BGSVRLAUSA-N 2 1 356.598 4.810 50 0 FJAAMP CC(C)(C)c1cn2c3ccccc3[nH+]c2n1CCC[NH2+]C1CCCCC1 ZINC000006211964 204240521 /nfs/dbraw/zinc/24/05/21/204240521.db2.gz JOLKDLHFKMOEOG-UHFFFAOYSA-N 2 1 352.526 4.899 50 0 FJAAMP Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCC[NH+](C)C)cc1 ZINC000020874210 570926219 /nfs/dbraw/zinc/92/62/19/570926219.db2.gz ZRXZLMQWGPUYMW-UHFFFAOYSA-N 2 1 362.517 4.769 50 0 FJAAMP C[NH2+]CCC[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000008376923 204329013 /nfs/dbraw/zinc/32/90/13/204329013.db2.gz DLLQXHXNBUYZKP-UHFFFAOYSA-N 2 1 368.908 4.771 50 0 FJAAMP CCCC[N@H+](Cc1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000004022119 570573088 /nfs/dbraw/zinc/57/30/88/570573088.db2.gz IYINIJNBCAQUCX-UHFFFAOYSA-N 2 1 350.550 4.996 50 0 FJAAMP CCCC[N@@H+](Cc1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000004022119 570573091 /nfs/dbraw/zinc/57/30/91/570573091.db2.gz IYINIJNBCAQUCX-UHFFFAOYSA-N 2 1 350.550 4.996 50 0 FJAAMP Cc1ccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)o1 ZINC000011938022 570712336 /nfs/dbraw/zinc/71/23/36/570712336.db2.gz LZCFONFWEFTIFL-UHFFFAOYSA-N 2 1 367.537 4.640 50 0 FJAAMP COc1ccccc1C[NH+]1CCC(C[N@H+](Cc2ccco2)CC(C)C)CC1 ZINC000012431252 570744373 /nfs/dbraw/zinc/74/43/73/570744373.db2.gz JWXDOQUQARXBEQ-UHFFFAOYSA-N 2 1 370.537 4.658 50 0 FJAAMP C[NH+]1CCC([NH2+]CC[C@](C)(Cc2cccs2)Cc2ccccc2)CC1 ZINC000031807480 211537361 /nfs/dbraw/zinc/53/73/61/211537361.db2.gz PECWVECODGFOSB-QFIPXVFZSA-N 2 1 356.579 4.614 50 0 FJAAMP CC[N@@H+](Cc1ccsc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000014959860 211106523 /nfs/dbraw/zinc/10/65/23/211106523.db2.gz SUWSUGLRDCFDDU-IBGZPJMESA-N 2 1 360.542 4.664 50 0 FJAAMP CC[N@H+](Cc1ccsc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000014959860 211106526 /nfs/dbraw/zinc/10/65/26/211106526.db2.gz SUWSUGLRDCFDDU-IBGZPJMESA-N 2 1 360.542 4.664 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000014959860 211106529 /nfs/dbraw/zinc/10/65/29/211106529.db2.gz SUWSUGLRDCFDDU-IBGZPJMESA-N 2 1 360.542 4.664 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000014959860 211106532 /nfs/dbraw/zinc/10/65/32/211106532.db2.gz SUWSUGLRDCFDDU-IBGZPJMESA-N 2 1 360.542 4.664 50 0 FJAAMP Fc1ccc(C2=CC[N@@H+](C3CC[NH+](CCc4ccccc4)CC3)CC2)cc1 ZINC000000756655 210268800 /nfs/dbraw/zinc/26/88/00/210268800.db2.gz HOLNBUDYPVVHGO-UHFFFAOYSA-N 2 1 364.508 4.622 50 0 FJAAMP Fc1ccc(C2=CC[N@H+](C3CC[NH+](CCc4ccccc4)CC3)CC2)cc1 ZINC000000756655 210268804 /nfs/dbraw/zinc/26/88/04/210268804.db2.gz HOLNBUDYPVVHGO-UHFFFAOYSA-N 2 1 364.508 4.622 50 0 FJAAMP C[NH+](C)CCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000028428187 571032578 /nfs/dbraw/zinc/03/25/78/571032578.db2.gz NLPFBJZMXPGJDG-UHFFFAOYSA-N 2 1 367.320 4.614 50 0 FJAAMP Cc1cccc(-c2nnc([C@H](C)[NH2+][C@H](C)c3ccc(-n4ccnc4)cc3)o2)c1 ZINC000012530967 571174853 /nfs/dbraw/zinc/17/48/53/571174853.db2.gz LGLRACBARNKYLL-SJORKVTESA-N 2 1 373.460 4.643 50 0 FJAAMP Cc1cccc(-c2nnc([C@H](C)[NH2+][C@@H](C)c3ccc(-n4ccnc4)cc3)o2)c1 ZINC000012530968 571174915 /nfs/dbraw/zinc/17/49/15/571174915.db2.gz LGLRACBARNKYLL-IRXDYDNUSA-N 2 1 373.460 4.643 50 0 FJAAMP C[C@H](c1cccc(-c2c(-c3ccccc3)ncn2Cc2[nH]cc[nH+]2)c1)[NH+](C)C ZINC000067818544 221289976 /nfs/dbraw/zinc/28/99/76/221289976.db2.gz NKCYESCIAKIYBE-QGZVFWFLSA-N 2 1 371.488 4.611 50 0 FJAAMP Cc1[nH+]ccn1CCC1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000097696152 222205293 /nfs/dbraw/zinc/20/52/93/222205293.db2.gz JBQIJOSLLVYUGE-UHFFFAOYSA-N 2 1 351.416 4.513 50 0 FJAAMP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OC2CC[NH2+]CC2)cc1 ZINC000299790976 571200812 /nfs/dbraw/zinc/20/08/12/571200812.db2.gz CDYCKVSWPKAGDX-UHFFFAOYSA-N 2 1 366.530 4.664 50 0 FJAAMP C[N@@H+](Cc1cccc(OC2CC[NH2+]CC2)c1)Cc1cccc2ccccc21 ZINC000299789168 210031474 /nfs/dbraw/zinc/03/14/74/210031474.db2.gz SCNBMAUNLVQAGL-UHFFFAOYSA-N 2 1 360.501 4.603 50 0 FJAAMP CC[N@H+](Cc1ccsc1)C[C@H]1CCC[NH+](CCc2cccc(OC)c2)C1 ZINC000020455932 521424631 /nfs/dbraw/zinc/42/46/31/521424631.db2.gz GKDRDQFBAIXGIS-HXUWFJFHSA-N 2 1 372.578 4.533 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000020455932 521424641 /nfs/dbraw/zinc/42/46/41/521424641.db2.gz GKDRDQFBAIXGIS-HXUWFJFHSA-N 2 1 372.578 4.533 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000020455932 521424651 /nfs/dbraw/zinc/42/46/51/521424651.db2.gz GKDRDQFBAIXGIS-HXUWFJFHSA-N 2 1 372.578 4.533 50 0 FJAAMP c1sc(C[N@@H+]2CCCC[C@H]2CCc2ccccn2)cc1C[NH+]1CCCC1 ZINC000216412605 568122394 /nfs/dbraw/zinc/12/23/94/568122394.db2.gz UTCIPNNLJABWOZ-NRFANRHFSA-N 2 1 369.578 4.726 50 0 FJAAMP Cc1ccc(C[N@@H+](C)CC2CC[NH+](CCc3cccc(F)c3)CC2)s1 ZINC000011878676 570710646 /nfs/dbraw/zinc/71/06/46/570710646.db2.gz WWPYKJRLCGXRSZ-UHFFFAOYSA-N 2 1 360.542 4.582 50 0 FJAAMP C[N@@H+](Cc1cccs1)C[C@@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1 ZINC000012466213 570748290 /nfs/dbraw/zinc/74/82/90/570748290.db2.gz SEZJURVFYAGFPC-SFHVURJKSA-N 2 1 362.970 4.788 50 0 FJAAMP C[N@H+](Cc1cccs1)C[C@@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1 ZINC000012466213 570748292 /nfs/dbraw/zinc/74/82/92/570748292.db2.gz SEZJURVFYAGFPC-SFHVURJKSA-N 2 1 362.970 4.788 50 0 FJAAMP C[NH+](Cc1cccs1)C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1 ZINC000012466213 570748294 /nfs/dbraw/zinc/74/82/94/570748294.db2.gz SEZJURVFYAGFPC-SFHVURJKSA-N 2 1 362.970 4.788 50 0 FJAAMP C[NH+](Cc1cccs1)C[C@@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1 ZINC000012466213 570748297 /nfs/dbraw/zinc/74/82/97/570748297.db2.gz SEZJURVFYAGFPC-SFHVURJKSA-N 2 1 362.970 4.788 50 0 FJAAMP C[NH+](C)CCC[NH2+]Cc1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000040719520 205077065 /nfs/dbraw/zinc/07/70/65/205077065.db2.gz ZYLQDCMBAHOWAN-UHFFFAOYSA-N 2 1 367.320 4.614 50 0 FJAAMP Cc1ccc(C[NH+]2CCC(C[N@H+](C)Cc3ccc(Cl)s3)CC2)o1 ZINC000012709900 570757943 /nfs/dbraw/zinc/75/79/43/570757943.db2.gz RCUAVRWAUSOUBZ-UHFFFAOYSA-N 2 1 352.931 4.647 50 0 FJAAMP CC(=O)c1cc(C[N@H+]2CCCC[C@@H]2c2ccc(C[NH+](C)C)cc2)cs1 ZINC000072163385 571175929 /nfs/dbraw/zinc/17/59/29/571175929.db2.gz DQQRSJMSPKVXOE-HXUWFJFHSA-N 2 1 356.535 4.740 50 0 FJAAMP CC(=O)c1cc(C[N@@H+]2CCCC[C@@H]2c2ccc(C[NH+](C)C)cc2)cs1 ZINC000072163385 571175931 /nfs/dbraw/zinc/17/59/31/571175931.db2.gz DQQRSJMSPKVXOE-HXUWFJFHSA-N 2 1 356.535 4.740 50 0 FJAAMP C[NH+]1CCC([NH2+]CC[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2)CC1 ZINC000006759098 204266857 /nfs/dbraw/zinc/26/68/57/204266857.db2.gz LRIJTMWZNPBCOZ-OAQYLSRUSA-N 2 1 360.904 4.685 50 0 FJAAMP Cc1cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c(C)n1CC(C)C ZINC000006788144 204270634 /nfs/dbraw/zinc/27/06/34/204270634.db2.gz FASVFONTYDWUDW-UHFFFAOYSA-N 2 1 353.554 4.515 50 0 FJAAMP c1sc(C[N@@H+]2CCCC[C@@H]2CCc2ccccn2)cc1C[NH+]1CCCC1 ZINC000216412647 206359419 /nfs/dbraw/zinc/35/94/19/206359419.db2.gz UTCIPNNLJABWOZ-OAQYLSRUSA-N 2 1 369.578 4.726 50 0 FJAAMP C[C@H]1[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000263583467 560036363 /nfs/dbraw/zinc/03/63/63/560036363.db2.gz GPLGAQQQNWMVMM-IGUVAUFDSA-N 2 1 356.598 4.810 50 0 biogenic,in-vitro FJAAMP COc1cccc([C@H]2CC[N@@H+]2Cc2ccc(C[NH+]3CCCCC3)s2)c1 ZINC000216332189 568118398 /nfs/dbraw/zinc/11/83/98/568118398.db2.gz LJUWHYAGVORMDE-OAQYLSRUSA-N 2 1 356.535 4.690 50 0 FJAAMP COc1cccc([C@H]2CC[N@H+]2Cc2ccc(C[NH+]3CCCCC3)s2)c1 ZINC000216332189 568118399 /nfs/dbraw/zinc/11/83/99/568118399.db2.gz LJUWHYAGVORMDE-OAQYLSRUSA-N 2 1 356.535 4.690 50 0 FJAAMP Cc1[nH+]ccn1CC[C@H]1CCCC[N@@H+]1Cc1cc(C2CCCCC2)no1 ZINC000244734788 571115892 /nfs/dbraw/zinc/11/58/92/571115892.db2.gz NLVXMIJAKQRKJI-LJQANCHMSA-N 2 1 356.514 4.672 50 0 FJAAMP Cc1[nH+]ccn1CC[C@H]1CCCC[N@H+]1Cc1cc(C2CCCCC2)no1 ZINC000244734788 571115893 /nfs/dbraw/zinc/11/58/93/571115893.db2.gz NLVXMIJAKQRKJI-LJQANCHMSA-N 2 1 356.514 4.672 50 0 FJAAMP Cc1cccc(-c2nnc([C@@H](C)[NH2+][C@H](C)c3ccc(-n4ccnc4)cc3)o2)c1 ZINC000012530970 571174866 /nfs/dbraw/zinc/17/48/66/571174866.db2.gz LGLRACBARNKYLL-IAGOWNOFSA-N 2 1 373.460 4.643 50 0 FJAAMP C[C@H]1[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@@H]4CC[C@@]23C[N@H+]1C ZINC000299804179 210043236 /nfs/dbraw/zinc/04/32/36/210043236.db2.gz GPLGAQQQNWMVMM-XMGHBDAASA-N 2 1 356.598 4.810 50 0 FJAAMP C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000004097188 204120486 /nfs/dbraw/zinc/12/04/86/204120486.db2.gz GPLGAQQQNWMVMM-MYAJQUOBSA-N 2 1 356.598 4.810 50 0 biogenic,in-man FJAAMP Cc1cccc(COc2ccc3ccccc3c2C[NH2+]CCC[NH+](C)C)c1 ZINC000040720088 205077674 /nfs/dbraw/zinc/07/76/74/205077674.db2.gz WRSGXFGDMDEKNJ-UHFFFAOYSA-N 2 1 362.517 4.769 50 0 FJAAMP Cc1ccc(C[NH+]2CCC(C[N@H+](C)Cc3nc(C(C)C)cs3)CC2)o1 ZINC000011817513 570707569 /nfs/dbraw/zinc/70/75/69/570707569.db2.gz HDXATWMJUYDYKB-UHFFFAOYSA-N 2 1 361.555 4.512 50 0 FJAAMP Cc1[nH+]ccn1CC[C@@H]1CCCC[N@@H+]1Cc1cc(C2CCCCC2)no1 ZINC000244734787 571115781 /nfs/dbraw/zinc/11/57/81/571115781.db2.gz NLVXMIJAKQRKJI-IBGZPJMESA-N 2 1 356.514 4.672 50 0 FJAAMP Cc1[nH+]ccn1CC[C@@H]1CCCC[N@H+]1Cc1cc(C2CCCCC2)no1 ZINC000244734787 571115782 /nfs/dbraw/zinc/11/57/82/571115782.db2.gz NLVXMIJAKQRKJI-IBGZPJMESA-N 2 1 356.514 4.672 50 0 FJAAMP C[C@@H]([NH2+]C1CC[NH+](Cc2ccccc2)CC1)c1cccc(Br)c1 ZINC000078265923 571141141 /nfs/dbraw/zinc/14/11/41/571141141.db2.gz NWMLNMAZGPQPMX-MRXNPFEDSA-N 2 1 373.338 4.764 50 0 FJAAMP CC(=O)c1cc(C[N@H+]2CCCC[C@H]2c2ccc(C[NH+](C)C)cc2)cs1 ZINC000072163386 571176159 /nfs/dbraw/zinc/17/61/59/571176159.db2.gz DQQRSJMSPKVXOE-FQEVSTJZSA-N 2 1 356.535 4.740 50 0 FJAAMP CC(=O)c1cc(C[N@@H+]2CCCC[C@H]2c2ccc(C[NH+](C)C)cc2)cs1 ZINC000072163386 571176162 /nfs/dbraw/zinc/17/61/62/571176162.db2.gz DQQRSJMSPKVXOE-FQEVSTJZSA-N 2 1 356.535 4.740 50 0 FJAAMP Cc1cc(C[N@@H+](C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)oc1C ZINC000012763922 220026874 /nfs/dbraw/zinc/02/68/74/220026874.db2.gz JEVXKMNVAIWXRQ-JOCHJYFZSA-N 2 1 374.569 4.532 50 0 FJAAMP C[C@@H](c1ccc(-c2c(-c3ccccc3)ncn2Cc2[nH]cc[nH+]2)cc1)[NH+](C)C ZINC000067755749 221281680 /nfs/dbraw/zinc/28/16/80/221281680.db2.gz IUJXTCJEMVXBIC-KRWDZBQOSA-N 2 1 371.488 4.611 50 0 FJAAMP c1cc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)sc1C[NH+]1CCCCC1 ZINC000216367809 526421806 /nfs/dbraw/zinc/42/18/06/526421806.db2.gz QJWQTYAPUISXMB-OAQYLSRUSA-N 2 1 355.551 4.856 50 0 FJAAMP c1cc(C[N@H+]2CCCC[C@@H]2c2cccnc2)sc1C[NH+]1CCCCC1 ZINC000216367809 526421816 /nfs/dbraw/zinc/42/18/16/526421816.db2.gz QJWQTYAPUISXMB-OAQYLSRUSA-N 2 1 355.551 4.856 50 0 FJAAMP C[NH+]1CCN(c2cc(-c3ccc(C(C)(C)C)cc3)[nH+]c3ccccc32)CC1 ZINC000004541715 536417537 /nfs/dbraw/zinc/41/75/37/536417537.db2.gz TVKNYMRECWINQC-UHFFFAOYSA-N 2 1 359.517 4.951 50 0 FJAAMP Cc1oc(-c2cccc(C)c2)nc1C[N@H+](C)CC1CC[NH+](CC(C)C)CC1 ZINC000012111724 570718777 /nfs/dbraw/zinc/71/87/77/570718777.db2.gz GDUBWSCVFBXVCT-UHFFFAOYSA-N 2 1 369.553 4.758 50 0 FJAAMP Clc1ccc(C[NH2+]C2CC[NH+](CCc3ccccc3)CC2)cc1Cl ZINC000000757576 571068901 /nfs/dbraw/zinc/06/89/01/571068901.db2.gz HDPDAAGGPRDOPH-UHFFFAOYSA-N 2 1 363.332 4.790 50 0 FJAAMP C[N@@H+](Cc1ccc(OC[C@H]2CCC[NH2+]C2)cc1)Cc1cccc2ccccc21 ZINC000299758882 571192735 /nfs/dbraw/zinc/19/27/35/571192735.db2.gz DYXSQUDLJHJTBB-NRFANRHFSA-N 2 1 374.528 4.850 50 0 FJAAMP Fc1ccc([C@H]2CC[N@@H+](Cc3cc(C[NH+]4CCCCC4)cs3)C2)cc1 ZINC000670454138 571353404 /nfs/dbraw/zinc/35/34/04/571353404.db2.gz SQULYKVRMGSYOS-IBGZPJMESA-N 2 1 358.526 4.863 50 0 FJAAMP C[C@H]1[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000263583468 210006123 /nfs/dbraw/zinc/00/61/23/210006123.db2.gz GPLGAQQQNWMVMM-SVPJMPAISA-N 2 1 356.598 4.810 50 0 biogenic,in-vitro FJAAMP C[NH+](C)CCC[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000008373823 207230699 /nfs/dbraw/zinc/23/06/99/207230699.db2.gz IPDWRKLESKUKQT-UHFFFAOYSA-N 2 1 366.480 4.599 50 0 FJAAMP C[NH2+]CCC[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000008376913 207231802 /nfs/dbraw/zinc/23/18/02/207231802.db2.gz XNBJAKMCLHJBRT-UHFFFAOYSA-N 2 1 368.908 4.771 50 0 FJAAMP C[NH+]1CCC([NH2+]CC[C@@](C)(Cc2cccs2)Cc2ccccc2)CC1 ZINC000031807485 208017493 /nfs/dbraw/zinc/01/74/93/208017493.db2.gz PECWVECODGFOSB-JOCHJYFZSA-N 2 1 356.579 4.614 50 0 FJAAMP C[C@H](c1ccc(-c2c(-c3ccccc3)ncn2Cc2[nH]cc[nH+]2)cc1)[NH+](C)C ZINC000067755753 221281748 /nfs/dbraw/zinc/28/17/48/221281748.db2.gz IUJXTCJEMVXBIC-QGZVFWFLSA-N 2 1 371.488 4.611 50 0 FJAAMP C[NH+](C)Cc1cccc(C[N@@H+](C)Cc2ccc([C@H]3CCCCO3)s2)c1 ZINC000097674314 222204189 /nfs/dbraw/zinc/20/41/89/222204189.db2.gz UPAIEFLYOSNOTN-HXUWFJFHSA-N 2 1 358.551 4.683 50 0 FJAAMP c1csc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012308678 570735432 /nfs/dbraw/zinc/73/54/32/570735432.db2.gz MTNAOIFLJZNSMM-UHFFFAOYSA-N 2 1 369.578 4.800 50 0 FJAAMP CSc1cccc(C[N@@H+](C)CC2CC[NH+](Cc3ccc(C)o3)CC2)c1 ZINC000012440586 570745730 /nfs/dbraw/zinc/74/57/30/570745730.db2.gz FNGJCBKOPTZKSP-UHFFFAOYSA-N 2 1 358.551 4.654 50 0 FJAAMP C[NH2+]CCC[NH2+]Cc1c(OCc2cccc(Cl)c2)ccc2ccccc21 ZINC000040720159 571092048 /nfs/dbraw/zinc/09/20/48/571092048.db2.gz SYLIMVUJXQYTPE-UHFFFAOYSA-N 2 1 368.908 4.771 50 0 FJAAMP C[NH+](C)CCC[NH2+]Cc1cccc(OCc2c(Cl)cccc2Cl)c1 ZINC000040720329 571092353 /nfs/dbraw/zinc/09/23/53/571092353.db2.gz MMHKRXKFGGEEBP-UHFFFAOYSA-N 2 1 367.320 4.614 50 0 FJAAMP [NH3+]Cc1ccc(Oc2ccc(Cl)c(C[NH+]3CCCC3)c2Cl)cc1 ZINC000067894324 571151459 /nfs/dbraw/zinc/15/14/59/571151459.db2.gz JOUBNTKWCYPUIS-UHFFFAOYSA-N 2 1 351.277 4.840 50 0 FJAAMP Cc1[nH+]ccn1CC[C@@H]1CCCC[N@@H+]1Cc1ccc2cccc(Cl)c2n1 ZINC000077393071 571209927 /nfs/dbraw/zinc/20/99/27/571209927.db2.gz OHMXVHRQDSWSLY-IBGZPJMESA-N 2 1 368.912 4.838 50 0 FJAAMP Cc1[nH+]ccn1CC[C@@H]1CCCC[N@H+]1Cc1ccc2cccc(Cl)c2n1 ZINC000077393071 571209929 /nfs/dbraw/zinc/20/99/29/571209929.db2.gz OHMXVHRQDSWSLY-IBGZPJMESA-N 2 1 368.912 4.838 50 0 FJAAMP COc1ccc2ccccc2c1C[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000007652302 571285369 /nfs/dbraw/zinc/28/53/69/571285369.db2.gz IQPJUBFXEJHJAI-UHFFFAOYSA-N 2 1 360.501 4.603 50 0 FJAAMP Fc1ccc([C@@H]2CC[N@@H+](Cc3cc(C[NH+]4CCCCC4)cs3)C2)cc1 ZINC000670454139 571353358 /nfs/dbraw/zinc/35/33/58/571353358.db2.gz SQULYKVRMGSYOS-LJQANCHMSA-N 2 1 358.526 4.863 50 0 FJAAMP c1cc(C[N@@H+]2CCCC[C@H]2c2cccnc2)sc1C[NH+]1CCCCC1 ZINC000216367765 526423287 /nfs/dbraw/zinc/42/32/87/526423287.db2.gz QJWQTYAPUISXMB-NRFANRHFSA-N 2 1 355.551 4.856 50 0 FJAAMP c1cc(C[N@H+]2CCCC[C@H]2c2cccnc2)sc1C[NH+]1CCCCC1 ZINC000216367765 526423292 /nfs/dbraw/zinc/42/32/92/526423292.db2.gz QJWQTYAPUISXMB-NRFANRHFSA-N 2 1 355.551 4.856 50 0 FJAAMP C[C@H]1[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@@H]4CC[C@]23C[N@H+]1C ZINC000005752284 560202874 /nfs/dbraw/zinc/20/28/74/560202874.db2.gz GPLGAQQQNWMVMM-FEFJCXPLSA-N 2 1 356.598 4.810 50 0 biogenic,in-vitro FJAAMP C[N@H+](Cc1ccc(C[NH+]2CCCC2)s1)Cc1ccc2ccccc2n1 ZINC000215561674 568076977 /nfs/dbraw/zinc/07/69/77/568076977.db2.gz YULARZOQAAAGAR-UHFFFAOYSA-N 2 1 351.519 4.524 50 0 FJAAMP COc1cccc([C@@H]2CC[N@@H+]2Cc2ccc(C[NH+]3CCCCC3)s2)c1 ZINC000216332140 568118387 /nfs/dbraw/zinc/11/83/87/568118387.db2.gz LJUWHYAGVORMDE-NRFANRHFSA-N 2 1 356.535 4.690 50 0 FJAAMP COc1cccc([C@@H]2CC[N@H+]2Cc2ccc(C[NH+]3CCCCC3)s2)c1 ZINC000216332140 568118388 /nfs/dbraw/zinc/11/83/88/568118388.db2.gz LJUWHYAGVORMDE-NRFANRHFSA-N 2 1 356.535 4.690 50 0 FJAAMP Cc1ccc(C[N@@H+](C)CC2CC[NH+](CCc3ccccc3F)CC2)s1 ZINC000012054547 570715661 /nfs/dbraw/zinc/71/56/61/570715661.db2.gz PUIWOAPUAONLHV-UHFFFAOYSA-N 2 1 360.542 4.582 50 0 FJAAMP C[C@@H](c1ccc(C[N@H+]2CCc3onc(-c4ccccc4)c3C2)cc1)[NH+](C)C ZINC000067850821 571150505 /nfs/dbraw/zinc/15/05/05/571150505.db2.gz RWTTWVLZCJEPJH-KRWDZBQOSA-N 2 1 361.489 4.523 50 0 FJAAMP Cc1[nH+]ccn1CC[C@H]1CCCC[N@@H+]1Cc1ccc2cccc(Cl)c2n1 ZINC000077393075 571209968 /nfs/dbraw/zinc/20/99/68/571209968.db2.gz OHMXVHRQDSWSLY-LJQANCHMSA-N 2 1 368.912 4.838 50 0 FJAAMP Cc1[nH+]ccn1CC[C@H]1CCCC[N@H+]1Cc1ccc2cccc(Cl)c2n1 ZINC000077393075 571209970 /nfs/dbraw/zinc/20/99/70/571209970.db2.gz OHMXVHRQDSWSLY-LJQANCHMSA-N 2 1 368.912 4.838 50 0 FJAAMP C[C@@H]1[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@@H]4CC[C@@]23C[N@H+]1C ZINC000253595621 571261073 /nfs/dbraw/zinc/26/10/73/571261073.db2.gz GPLGAQQQNWMVMM-RZRYCVTMSA-N 2 1 356.598 4.810 50 0 FJAAMP C[C@H]1[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@@]23C[N@H+]1C ZINC000299804178 223105261 /nfs/dbraw/zinc/10/52/61/223105261.db2.gz GPLGAQQQNWMVMM-DLYNTNKRSA-N 2 1 356.598 4.810 50 0 FJAAMP C[NH+]1CCN(c2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc32)CC1 ZINC000000632255 523921878 /nfs/dbraw/zinc/92/18/78/523921878.db2.gz XLKNYJHOWPSASL-UHFFFAOYSA-N 2 1 353.469 4.807 50 0 FJAAMP C[C@H]([NH2+]C1CC[NH+](Cc2ccccc2)CC1)c1cccc(Br)c1 ZINC000078265922 525295414 /nfs/dbraw/zinc/29/54/14/525295414.db2.gz NWMLNMAZGPQPMX-INIZCTEOSA-N 2 1 373.338 4.764 50 0 FJAAMP C[C@H]1[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@@H]4CC[C@]23C[N@H+]1C ZINC000031298110 560089543 /nfs/dbraw/zinc/08/95/43/560089543.db2.gz GPLGAQQQNWMVMM-SEXZEVIRSA-N 2 1 356.598 4.810 50 0 biogenic,in-vitro FJAAMP CC[N@H+]1C[C@@H](c2ccccc2)CC2(CCN(Cc3csc(C)n3)CC2)C1 ZINC000091793806 570439058 /nfs/dbraw/zinc/43/90/58/570439058.db2.gz LXQPKPUJVLKAQJ-FQEVSTJZSA-N 2 1 369.578 4.543 50 0 FJAAMP CC[N@@H+]1C[C@@H](c2ccccc2)CC2(CC[NH+](Cc3csc(C)n3)CC2)C1 ZINC000091793806 570439063 /nfs/dbraw/zinc/43/90/63/570439063.db2.gz LXQPKPUJVLKAQJ-FQEVSTJZSA-N 2 1 369.578 4.543 50 0 FJAAMP CC[N@H+]1C[C@@H](c2ccccc2)CC2(CC[NH+](Cc3csc(C)n3)CC2)C1 ZINC000091793806 570439064 /nfs/dbraw/zinc/43/90/64/570439064.db2.gz LXQPKPUJVLKAQJ-FQEVSTJZSA-N 2 1 369.578 4.543 50 0 FJAAMP C[N@@H+](Cc1cccs1)C[C@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1 ZINC000012466217 570748046 /nfs/dbraw/zinc/74/80/46/570748046.db2.gz SEZJURVFYAGFPC-GOSISDBHSA-N 2 1 362.970 4.788 50 0 FJAAMP C[N@H+](Cc1cccs1)C[C@H]1CCC[NH+](CCc2ccc(Cl)cc2)C1 ZINC000012466217 570748050 /nfs/dbraw/zinc/74/80/50/570748050.db2.gz SEZJURVFYAGFPC-GOSISDBHSA-N 2 1 362.970 4.788 50 0 FJAAMP C[NH+](Cc1cccs1)C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1 ZINC000012466217 570748054 /nfs/dbraw/zinc/74/80/54/570748054.db2.gz SEZJURVFYAGFPC-GOSISDBHSA-N 2 1 362.970 4.788 50 0 FJAAMP C[NH+](Cc1cccs1)C[C@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1 ZINC000012466217 570748057 /nfs/dbraw/zinc/74/80/57/570748057.db2.gz SEZJURVFYAGFPC-GOSISDBHSA-N 2 1 362.970 4.788 50 0 FJAAMP Cc1ccc(C(C)(C)C[C@@H](C)[NH2+]C2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000022077585 570939103 /nfs/dbraw/zinc/93/91/03/570939103.db2.gz PYEFDJYYEKYHKC-GOSISDBHSA-N 2 1 354.538 4.898 50 0 FJAAMP C[N@@H+](Cc1ccc(OC[C@@H]2CCC[NH2+]C2)cc1)Cc1cccc2ccccc21 ZINC000299758884 571192856 /nfs/dbraw/zinc/19/28/56/571192856.db2.gz DYXSQUDLJHJTBB-OAQYLSRUSA-N 2 1 374.528 4.850 50 0 FJAAMP C[NH+](C)CCC[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000040719547 208264400 /nfs/dbraw/zinc/26/44/00/208264400.db2.gz AIGIVKIVWFMICC-UHFFFAOYSA-N 2 1 367.320 4.614 50 0 FJAAMP Cc1ccc(C(C)(C)C[C@H](C)[NH2+]C2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000022077582 220376567 /nfs/dbraw/zinc/37/65/67/220376567.db2.gz PYEFDJYYEKYHKC-SFHVURJKSA-N 2 1 354.538 4.898 50 0 FJAAMP C[C@@H](c1cccc(-c2c(-c3ccccc3)ncn2Cc2[nH]cc[nH+]2)c1)[NH+](C)C ZINC000067818542 221290029 /nfs/dbraw/zinc/29/00/29/221290029.db2.gz NKCYESCIAKIYBE-KRWDZBQOSA-N 2 1 371.488 4.611 50 0 FJAAMP C[C@H](c1ccc(C[N@H+]2CCc3onc(-c4ccccc4)c3C2)cc1)[NH+](C)C ZINC000067850823 221295471 /nfs/dbraw/zinc/29/54/71/221295471.db2.gz RWTTWVLZCJEPJH-QGZVFWFLSA-N 2 1 361.489 4.523 50 0 FJAAMP C[NH+](C)Cc1cccc(C[N@@H+](C)Cc2ccc([C@@H]3CCCCO3)s2)c1 ZINC000097674312 222204968 /nfs/dbraw/zinc/20/49/68/222204968.db2.gz UPAIEFLYOSNOTN-FQEVSTJZSA-N 2 1 358.551 4.683 50 0 FJAAMP C[N@@H+](Cc1ccc([C@@H]2CCCO2)s1)Cc1ccccc1C[NH+]1CCCC1 ZINC000215381200 568067101 /nfs/dbraw/zinc/06/71/01/568067101.db2.gz XUDNVGUJXPIRGH-NRFANRHFSA-N 2 1 370.562 4.827 50 0 FJAAMP CC[N@H+]1C[C@H](c2ccccc2)CC2(CCN(Cc3csc(C)n3)CC2)C1 ZINC000091793804 570438970 /nfs/dbraw/zinc/43/89/70/570438970.db2.gz LXQPKPUJVLKAQJ-HXUWFJFHSA-N 2 1 369.578 4.543 50 0 FJAAMP CC[N@@H+]1C[C@H](c2ccccc2)CC2(CC[NH+](Cc3csc(C)n3)CC2)C1 ZINC000091793804 570438974 /nfs/dbraw/zinc/43/89/74/570438974.db2.gz LXQPKPUJVLKAQJ-HXUWFJFHSA-N 2 1 369.578 4.543 50 0 FJAAMP CC[N@H+]1C[C@H](c2ccccc2)CC2(CC[NH+](Cc3csc(C)n3)CC2)C1 ZINC000091793804 570438978 /nfs/dbraw/zinc/43/89/78/570438978.db2.gz LXQPKPUJVLKAQJ-HXUWFJFHSA-N 2 1 369.578 4.543 50 0 FJAAMP Cc1cc(C[N@@H+](C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)oc1C ZINC000012763917 570760501 /nfs/dbraw/zinc/76/05/01/570760501.db2.gz JEVXKMNVAIWXRQ-QFIPXVFZSA-N 2 1 374.569 4.532 50 0 FJAAMP C[NH+]1CCC([NH2+]CC[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2)CC1 ZINC000006759099 207160784 /nfs/dbraw/zinc/16/07/84/207160784.db2.gz LRIJTMWZNPBCOZ-NRFANRHFSA-N 2 1 360.904 4.685 50 0 FJAAMP Cc1ccc(C[NH+]2CCC(C[N@H+](C)Cc3cc4ccccc4o3)CC2)o1 ZINC000012467998 207381898 /nfs/dbraw/zinc/38/18/98/207381898.db2.gz OXYZHAXVXGJZIA-UHFFFAOYSA-N 2 1 352.478 4.678 50 0 FJAAMP C[NH+](C)CCC[NH2+]Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000040720353 208264057 /nfs/dbraw/zinc/26/40/57/208264057.db2.gz QAFJYOZZXLIDBE-UHFFFAOYSA-N 2 1 367.320 4.614 50 0 FJAAMP CC[N@H+](Cc1ccsc1)C[C@@H]1CCC[NH+](CCc2cccc(OC)c2)C1 ZINC000020455930 521425835 /nfs/dbraw/zinc/42/58/35/521425835.db2.gz GKDRDQFBAIXGIS-FQEVSTJZSA-N 2 1 372.578 4.533 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000020455930 521425839 /nfs/dbraw/zinc/42/58/39/521425839.db2.gz GKDRDQFBAIXGIS-FQEVSTJZSA-N 2 1 372.578 4.533 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000020455930 521425846 /nfs/dbraw/zinc/42/58/46/521425846.db2.gz GKDRDQFBAIXGIS-FQEVSTJZSA-N 2 1 372.578 4.533 50 0 FJAAMP Cc1ccccc1COc1ccc2ccccc2c1C[NH2+]CCC[NH+](C)C ZINC000040720101 571092386 /nfs/dbraw/zinc/09/23/86/571092386.db2.gz HPAPUTGPEWJDKN-UHFFFAOYSA-N 2 1 362.517 4.769 50 0 FJAAMP CC[N@@H+](Cc1ccsc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000014959864 220137454 /nfs/dbraw/zinc/13/74/54/220137454.db2.gz SUWSUGLRDCFDDU-LJQANCHMSA-N 2 1 360.542 4.664 50 0 FJAAMP CC[N@H+](Cc1ccsc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000014959864 220137456 /nfs/dbraw/zinc/13/74/56/220137456.db2.gz SUWSUGLRDCFDDU-LJQANCHMSA-N 2 1 360.542 4.664 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000014959864 220137459 /nfs/dbraw/zinc/13/74/59/220137459.db2.gz SUWSUGLRDCFDDU-LJQANCHMSA-N 2 1 360.542 4.664 50 0 FJAAMP CC[NH+](Cc1ccsc1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000014959864 220137460 /nfs/dbraw/zinc/13/74/60/220137460.db2.gz SUWSUGLRDCFDDU-LJQANCHMSA-N 2 1 360.542 4.664 50 0 FJAAMP C[NH+](C)CCC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000008373890 207231778 /nfs/dbraw/zinc/23/17/78/207231778.db2.gz XHYJEKPUGDSRHS-UHFFFAOYSA-N 2 1 367.320 4.614 50 0 FJAAMP CC(C)(C)C[N@H+](Cc1cccnc1)C[C@@H]1CCC[NH+](C2CCCCC2)C1 ZINC000011665239 207316619 /nfs/dbraw/zinc/31/66/19/207316619.db2.gz JJGYTWFBKMUJGS-NRFANRHFSA-N 2 1 357.586 4.974 50 0 FJAAMP CC(C)(C)C[NH+](Cc1cccnc1)C[C@@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000011665239 207316624 /nfs/dbraw/zinc/31/66/24/207316624.db2.gz JJGYTWFBKMUJGS-NRFANRHFSA-N 2 1 357.586 4.974 50 0 FJAAMP CC(C)(C)C[NH+](Cc1cccnc1)C[C@@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000011665239 207316626 /nfs/dbraw/zinc/31/66/26/207316626.db2.gz JJGYTWFBKMUJGS-NRFANRHFSA-N 2 1 357.586 4.974 50 0 FJAAMP CC(C)(C)C[N@H+](Cc1cccnc1)C[C@H]1CCC[NH+](C2CCCCC2)C1 ZINC000011665240 570704763 /nfs/dbraw/zinc/70/47/63/570704763.db2.gz JJGYTWFBKMUJGS-OAQYLSRUSA-N 2 1 357.586 4.974 50 0 FJAAMP CC(C)(C)C[NH+](Cc1cccnc1)C[C@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000011665240 570704766 /nfs/dbraw/zinc/70/47/66/570704766.db2.gz JJGYTWFBKMUJGS-OAQYLSRUSA-N 2 1 357.586 4.974 50 0 FJAAMP CC(C)(C)C[NH+](Cc1cccnc1)C[C@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000011665240 570704769 /nfs/dbraw/zinc/70/47/69/570704769.db2.gz JJGYTWFBKMUJGS-OAQYLSRUSA-N 2 1 357.586 4.974 50 0 FJAAMP COc1ccccc1C[NH+]1CCC(C[N@H+](Cc2ccoc2)CC(C)C)CC1 ZINC000012710133 570757883 /nfs/dbraw/zinc/75/78/83/570757883.db2.gz QMDVTUXGDWNDLJ-UHFFFAOYSA-N 2 1 370.537 4.658 50 0 FJAAMP CC[NH+](CC)CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000013734112 570788429 /nfs/dbraw/zinc/78/84/29/570788429.db2.gz PHGSGQFYSZQGSU-UHFFFAOYSA-N 2 1 360.929 4.741 50 0 FJAAMP Clc1ccc(CC[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1 ZINC000000757764 219319687 /nfs/dbraw/zinc/31/96/87/219319687.db2.gz WMEXQHGRMWPOEF-UHFFFAOYSA-N 2 1 363.332 4.790 50 0 FJAAMP CC[NH+](CC)CCC[NH2+]Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000013734115 220090747 /nfs/dbraw/zinc/09/07/47/220090747.db2.gz LIHSSFDSZZNDLX-UHFFFAOYSA-N 2 1 360.929 4.741 50 0 FJAAMP C[NH+](C)CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000008373868 207231303 /nfs/dbraw/zinc/23/13/03/207231303.db2.gz QKXPOLCGSPTCRV-UHFFFAOYSA-N 2 1 367.320 4.614 50 0 FJAAMP C[N@@H+](Cc1ccc([C@H]2CCCO2)s1)Cc1ccccc1C[NH+]1CCCC1 ZINC000215381249 568067188 /nfs/dbraw/zinc/06/71/88/568067188.db2.gz XUDNVGUJXPIRGH-OAQYLSRUSA-N 2 1 370.562 4.827 50 0 FJAAMP C[N@@H+](Cc1cc(C[NH+]2CCCC2)cs1)Cc1ccc2ncccc2c1 ZINC000215972767 568098324 /nfs/dbraw/zinc/09/83/24/568098324.db2.gz VXNYAZFWCWRBCP-UHFFFAOYSA-N 2 1 351.519 4.524 50 0 FJAAMP Cc1ccccc1C[NH+]1CCC(C[N@@H+](Cc2cccnc2)CC(C)C)CC1 ZINC000012448175 570973169 /nfs/dbraw/zinc/97/31/69/570973169.db2.gz BKDPNECSSFMWRF-UHFFFAOYSA-N 2 1 365.565 4.760 50 0 FJAAMP C[C@@H]1[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@@H]4CC[C@]23C[N@H+]1C ZINC000253595620 571261118 /nfs/dbraw/zinc/26/11/18/571261118.db2.gz GPLGAQQQNWMVMM-RVRMDDPESA-N 2 1 356.598 4.810 50 0 FJAAMP