smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@@]3(C2)CCC[N@H+](C)C3)c1 ZINC000063527736 184285014 /nfs/dbraw/zinc/28/50/14/184285014.db2.gz VGOOEIAZLFZIRF-KRWDZBQOSA-N 1 1 317.389 2.461 40 5 DEBBMO O=C(NC1C[C@H]2CC[C@@H](C1)[N@@H+]2C1CC1)c1ccc([N+](=O)[O-])cc1 ZINC000035312305 401898477 /nfs/dbraw/zinc/89/84/77/401898477.db2.gz WBTNRRAIGOEEIY-SFESLNEESA-N 1 1 315.373 2.482 40 5 DEBBMO Cc1ccc(CN2CCO[C@@]3(CCC[N@H+](C)C3)C2)cc1[N+](=O)[O-] ZINC000096157088 402062504 /nfs/dbraw/zinc/06/25/04/402062504.db2.gz WEJOEAOQIXZCMS-QGZVFWFLSA-N 1 1 319.405 2.200 40 5 DEBBMO Cc1ccc(CN2CCO[C@]3(CCC[N@H+](C)C3)C2)cc1[N+](=O)[O-] ZINC000096157087 402062849 /nfs/dbraw/zinc/06/28/49/402062849.db2.gz WEJOEAOQIXZCMS-KRWDZBQOSA-N 1 1 319.405 2.200 40 5 DEBBMO CCc1[nH+]ccn1CCCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000010313970 354016305 /nfs/dbraw/zinc/01/63/05/354016305.db2.gz RJTQVUVEEBZHOC-UHFFFAOYSA-N 1 1 302.334 2.174 40 5 DEBBMO CC(=O)N1CC[C@@]2(CC[N@@H+](Cc3ccccc3[N+](=O)[O-])C2)C1 ZINC000063527685 184284775 /nfs/dbraw/zinc/28/47/75/184284775.db2.gz ADQCJOWFJALAKV-MRXNPFEDSA-N 1 1 303.362 2.039 40 5 DEBBMO CCOC(=O)[C@H](C[N+](=O)[O-])[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000091302932 193035118 /nfs/dbraw/zinc/03/51/18/193035118.db2.gz IGSPOQYRPVORNS-JKSUJKDBSA-N 1 1 320.389 2.355 40 5 DEBBMO C[NH+]1CCN(C(=O)c2cccc3nc4ccccc4nc32)CC1 ZINC000033573636 401891147 /nfs/dbraw/zinc/89/11/47/401891147.db2.gz OEBHRWDGDAFIHG-UHFFFAOYSA-N 1 1 306.369 2.171 40 5 DEBBMO CCOC(=O)[C@@H](C[N+](=O)[O-])[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000091302929 193035798 /nfs/dbraw/zinc/03/57/98/193035798.db2.gz IGSPOQYRPVORNS-CVEARBPZSA-N 1 1 320.389 2.355 40 5 DEBBMO COc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCC(C)CC1 ZINC000007447092 354003227 /nfs/dbraw/zinc/00/32/27/354003227.db2.gz PBYLQGVGYWXOKT-UHFFFAOYSA-N 1 1 307.350 2.274 40 5 DEBBMO C[N@H+]1CCC2(C1)CCN(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000096268535 402076266 /nfs/dbraw/zinc/07/62/66/402076266.db2.gz LQGSUIZVLSMIEX-UHFFFAOYSA-N 1 1 303.362 2.153 40 5 DEBBMO C[C@@H]1C[C@H](C)C[N@H+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C1 ZINC000036576570 401905940 /nfs/dbraw/zinc/90/59/40/401905940.db2.gz JECVOHGLNGYZSU-GUTXKFCHSA-N 1 1 308.378 2.312 40 5 DEBBMO Cc1ccc(C(=O)N2CCC[C@@]3(CC[N@H+](C)C3)C2)cc1[N+](=O)[O-] ZINC000063527721 184284591 /nfs/dbraw/zinc/28/45/91/184284591.db2.gz QWEMSSQYIKWBIB-KRWDZBQOSA-N 1 1 317.389 2.461 40 5 DEBBMO CC(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C2 ZINC000063527698 184285024 /nfs/dbraw/zinc/28/50/24/184285024.db2.gz BSWDVYCRZZOZSV-KRWDZBQOSA-N 1 1 317.389 2.429 40 5 DEBBMO C[C@@H]1C[C@H](C)C[N@H+](C[C@H](O)COc2ccccc2[N+](=O)[O-])C1 ZINC000037530352 401914972 /nfs/dbraw/zinc/91/49/72/401914972.db2.gz OBFZHJUTVODORB-MJBXVCDLSA-N 1 1 308.378 2.312 40 5 DEBBMO COc1ccc(NC(=O)C[N@@H+]2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000004902668 401727202 /nfs/dbraw/zinc/72/72/02/401727202.db2.gz QHHJZFSEIQVRSY-NSHDSACASA-N 1 1 307.350 2.274 40 5 DEBBMO COc1ccc(NC(=O)C[N@H+]2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000004902668 401727205 /nfs/dbraw/zinc/72/72/05/401727205.db2.gz QHHJZFSEIQVRSY-NSHDSACASA-N 1 1 307.350 2.274 40 5 DEBBMO CCOC(=O)[C@H](C[N+](=O)[O-])[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000091302930 193035946 /nfs/dbraw/zinc/03/59/46/193035946.db2.gz IGSPOQYRPVORNS-HZPDHXFCSA-N 1 1 320.389 2.355 40 5 DEBBMO CC(=O)N1CCC[C@@]2(CC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C2)C1 ZINC000063527634 184285005 /nfs/dbraw/zinc/28/50/05/184285005.db2.gz IWVIAQLHDJJNHR-KRWDZBQOSA-N 1 1 317.389 2.429 40 5 DEBBMO CC(=O)N1CCC[C@]2(CC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C2)C1 ZINC000063527633 184284675 /nfs/dbraw/zinc/28/46/75/184284675.db2.gz IWVIAQLHDJJNHR-QGZVFWFLSA-N 1 1 317.389 2.429 40 5 DEBBMO C[N@H+]1CCC2(C1)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000096268532 402076179 /nfs/dbraw/zinc/07/61/79/402076179.db2.gz UTCKALYWGZHRLZ-UHFFFAOYSA-N 1 1 303.362 2.153 40 5 DEBBMO C[N@@H+]1C[C@H]2CC[C@@H](C1)C2(C)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001706463 401709570 /nfs/dbraw/zinc/70/95/70/401709570.db2.gz YGSQJANEQMYLLP-OCZCAGDBSA-N 1 1 304.346 2.482 40 5 DEBBMO CC(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1ccc([N+](=O)[O-])cc1)C2 ZINC000063527699 184284980 /nfs/dbraw/zinc/28/49/80/184284980.db2.gz BSWDVYCRZZOZSV-QGZVFWFLSA-N 1 1 317.389 2.429 40 5 DEBBMO COc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+]1CCCCCC1 ZINC000007781984 354004967 /nfs/dbraw/zinc/00/49/67/354004967.db2.gz GKTGJFQOFZAHDV-UHFFFAOYSA-N 1 1 307.350 2.418 40 5 DEBBMO CCc1[nH+]ccn1CCCNC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000010372144 354016792 /nfs/dbraw/zinc/01/67/92/354016792.db2.gz SJBHLNXLIZJLNN-UHFFFAOYSA-N 1 1 316.361 2.482 40 5 DEBBMO C[C@@H]1C[C@H](C)C[N@H+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])C1 ZINC000012170143 401781317 /nfs/dbraw/zinc/78/13/17/401781317.db2.gz OBFZHJUTVODORB-HZSPNIEDSA-N 1 1 308.378 2.312 40 5 DEBBMO CC(=O)N1CCC2(CC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC000063527697 184284988 /nfs/dbraw/zinc/28/49/88/184284988.db2.gz KSMFGXSGEJHMMF-UHFFFAOYSA-N 1 1 317.389 2.429 40 5 DEBBMO Cc1ccc([N+](=O)[O-])c(C(=O)N2CC[C@]3(C2)CCC[N@H+](C)C3)c1 ZINC000063527737 184285151 /nfs/dbraw/zinc/28/51/51/184285151.db2.gz VGOOEIAZLFZIRF-QGZVFWFLSA-N 1 1 317.389 2.461 40 5 DEBBMO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCC[C@H](C)C1 ZINC000004902660 401727635 /nfs/dbraw/zinc/72/76/35/401727635.db2.gz ZXWBUKZBPNOONX-NSHDSACASA-N 1 1 307.350 2.274 40 5 DEBBMO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCC[C@H](C)C1 ZINC000004902660 401727636 /nfs/dbraw/zinc/72/76/36/401727636.db2.gz ZXWBUKZBPNOONX-NSHDSACASA-N 1 1 307.350 2.274 40 5 DEBBMO COc1cc(NC(=O)C[NH+]2CCC(C)CC2)ccc1[N+](=O)[O-] ZINC000408555452 532976388 /nfs/dbraw/zinc/97/63/88/532976388.db2.gz XDCDFOXDMBIHNK-UHFFFAOYSA-N 1 1 307.350 2.274 40 5 DEBBMO CC(=O)N1CC[C@]2(CC[N@@H+](Cc3ccccc3[N+](=O)[O-])C2)C1 ZINC000063527684 184284732 /nfs/dbraw/zinc/28/47/32/184284732.db2.gz ADQCJOWFJALAKV-INIZCTEOSA-N 1 1 303.362 2.039 40 5 DEBBMO COc1ccccc1Nc1nc(NN(C)C)[nH+]c(C)c1[N+](=O)[O-] ZINC000005330503 181230310 /nfs/dbraw/zinc/23/03/10/181230310.db2.gz YORJCESKDFBLRK-UHFFFAOYSA-N 1 1 318.337 2.334 40 5 DEBBMO CC(=O)N1CC[C@]2(C1)CCC[N@@H+](Cc1cccc([N+](=O)[O-])c1)C2 ZINC000063527731 184284693 /nfs/dbraw/zinc/28/46/93/184284693.db2.gz BYDOJUUGDALKNZ-QGZVFWFLSA-N 1 1 317.389 2.429 40 5 DEBBMO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCC[C@@H](C)C1 ZINC000004902659 401727288 /nfs/dbraw/zinc/72/72/88/401727288.db2.gz ZXWBUKZBPNOONX-LLVKDONJSA-N 1 1 307.350 2.274 40 5 DEBBMO COc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCC[C@@H](C)C1 ZINC000004902659 401727292 /nfs/dbraw/zinc/72/72/92/401727292.db2.gz ZXWBUKZBPNOONX-LLVKDONJSA-N 1 1 307.350 2.274 40 5 DEBBMO C[NH+]1CCN(c2ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)CC1 ZINC000072266114 191089565 /nfs/dbraw/zinc/08/95/65/191089565.db2.gz PNTUIHOIJCQTSU-UHFFFAOYSA-N 1 1 321.377 2.302 40 5 DEBBMO O=[N+]([O-])c1cncc(Br)c1NCC[NH+]1CCCC1 ZINC000096311307 402077184 /nfs/dbraw/zinc/07/71/84/402077184.db2.gz HUGVNYPNWKWJDX-UHFFFAOYSA-N 1 1 315.171 2.260 40 5 DEBBMO C[C@@H]1C[C@H](C)C[N@H+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)C1 ZINC000012170154 401781130 /nfs/dbraw/zinc/78/11/30/401781130.db2.gz JECVOHGLNGYZSU-VNHYZAJKSA-N 1 1 308.378 2.312 40 5 DEBBMO Cc1ccc(C(=O)N2CCC[C@]3(CC[N@H+](C)C3)C2)cc1[N+](=O)[O-] ZINC000063527720 184284574 /nfs/dbraw/zinc/28/45/74/184284574.db2.gz QWEMSSQYIKWBIB-QGZVFWFLSA-N 1 1 317.389 2.461 40 5 DEBBMO C[N@H+](Cc1nnnn1-c1cccc([N+](=O)[O-])c1)C1CCCCC1 ZINC000004129617 181077154 /nfs/dbraw/zinc/07/71/54/181077154.db2.gz BRBQTDBSDTUEAK-UHFFFAOYSA-N 1 1 316.365 2.335 40 5 DEBBMO C[N@@H+](Cc1nnnn1-c1cccc([N+](=O)[O-])c1)C1CCCCC1 ZINC000004129617 181077158 /nfs/dbraw/zinc/07/71/58/181077158.db2.gz BRBQTDBSDTUEAK-UHFFFAOYSA-N 1 1 316.365 2.335 40 5 DEBBMO CCOC(=O)[C@@H](C[N+](=O)[O-])[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000091302931 193035883 /nfs/dbraw/zinc/03/58/83/193035883.db2.gz IGSPOQYRPVORNS-HOTGVXAUSA-N 1 1 320.389 2.355 40 5 DEBBMO C[NH+]1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1 ZINC000005879274 273899483 /nfs/dbraw/zinc/89/94/83/273899483.db2.gz CLDQNODZJJJPMX-UHFFFAOYSA-N 1 1 318.146 2.248 40 5 DEBBMO CC(=O)N1CC[C@@]2(C1)CCC[N@@H+](Cc1cccc([N+](=O)[O-])c1)C2 ZINC000063527730 184284944 /nfs/dbraw/zinc/28/49/44/184284944.db2.gz BYDOJUUGDALKNZ-KRWDZBQOSA-N 1 1 317.389 2.429 40 5 DEBBMO CC(C)[N@@H+]1C[C@H](O)C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000015674873 182011716 /nfs/dbraw/zinc/01/17/16/182011716.db2.gz RCACJKNUGOEHRX-OLZOCXBDSA-N 1 1 318.333 2.161 40 5 biogenic,in-vitro DEBBMO CC(C)[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000015674873 182011719 /nfs/dbraw/zinc/01/17/19/182011719.db2.gz RCACJKNUGOEHRX-OLZOCXBDSA-N 1 1 318.333 2.161 40 5 biogenic,in-vitro DEBBMO COc1ccc(NC(=O)C[N@@H+]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000004902664 401727618 /nfs/dbraw/zinc/72/76/18/401727618.db2.gz QHHJZFSEIQVRSY-LLVKDONJSA-N 1 1 307.350 2.274 40 5 DEBBMO COc1ccc(NC(=O)C[N@H+]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000004902664 401727620 /nfs/dbraw/zinc/72/76/20/401727620.db2.gz QHHJZFSEIQVRSY-LLVKDONJSA-N 1 1 307.350 2.274 40 5 DEBBMO