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](O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001225892 347953244 /nfs/dbraw/zinc/95/32/44/347953244.db2.gz KIRYIGBGISXGAX-ZETCQYMHSA-N -1 3 260.271 0.254 50 5 CCBAHM COCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002055567 347965068 /nfs/dbraw/zinc/96/50/68/347965068.db2.gz ODTRPJAVGKARTK-UHFFFAOYSA-N -1 3 260.271 0.520 50 5 CCBAHM O=[N+]([O-])c1cccnc1N1CCC[C@H](c2nnn[n-]2)C1 ZINC000159508774 389369047 /nfs/dbraw/zinc/36/90/47/389369047.db2.gz VFPXIDBVKHGYOA-QMMMGPOBSA-N -1 3 275.272 0.887 50 5 CCBAHM O=[N+]([O-])c1cccnc1N1CCC[C@H](c2nn[n-]n2)C1 ZINC000159508774 389369050 /nfs/dbraw/zinc/36/90/50/389369050.db2.gz VFPXIDBVKHGYOA-QMMMGPOBSA-N -1 3 275.272 0.887 50 5 CCBAHM COC(=O)CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000040413500 174254982 /nfs/dbraw/zinc/25/49/82/174254982.db2.gz QXAPNEGYKYTWGF-UHFFFAOYSA-N -1 3 288.281 0.436 50 5 CCBAHM O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c[nH]c(=O)[n-]c1=O ZINC000000470134 347948183 /nfs/dbraw/zinc/94/81/83/347948183.db2.gz UGYROFUWSPCOFK-UHFFFAOYSA-N -1 3 290.235 0.153 50 5 CCBAHM O=[N+]([O-])c1cccnc1N1CCC[C@@H](c2nnn[n-]2)C1 ZINC000159508915 389368825 /nfs/dbraw/zinc/36/88/25/389368825.db2.gz VFPXIDBVKHGYOA-MRVPVSSYSA-N -1 3 275.272 0.887 50 5 CCBAHM O=[N+]([O-])c1cccnc1N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000159508915 389368828 /nfs/dbraw/zinc/36/88/28/389368828.db2.gz VFPXIDBVKHGYOA-MRVPVSSYSA-N -1 3 275.272 0.887 50 5 CCBAHM C[C@H](CN(C)c1ncc([N+](=O)[O-])cn1)c1nnn[n-]1 ZINC000095244201 349599147 /nfs/dbraw/zinc/59/91/47/349599147.db2.gz DTRSQHGYVQQACF-ZCFIWIBFSA-N -1 3 264.249 0.138 50 5 CCBAHM C[C@H](CN(C)c1ncc([N+](=O)[O-])cn1)c1nn[n-]n1 ZINC000095244201 349599154 /nfs/dbraw/zinc/59/91/54/349599154.db2.gz DTRSQHGYVQQACF-ZCFIWIBFSA-N -1 3 264.249 0.138 50 5 CCBAHM O=C([O-])c1cc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000016698254 304225806 /nfs/dbraw/zinc/22/58/06/304225806.db2.gz BTBYYNWGQJULDK-UHFFFAOYSA-N -1 3 251.242 0.703 50 5 CCBAHM C[C@@H](O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000035188563 172043151 /nfs/dbraw/zinc/04/31/51/172043151.db2.gz SOWYXJCZWRSUES-ZCFIWIBFSA-N -1 3 294.716 0.907 50 5 CCBAHM O=c1[n-]c(=O)c(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])c[nH]1 ZINC000016663458 348050225 /nfs/dbraw/zinc/05/02/25/348050225.db2.gz VHUFBGLZQJGHDH-UHFFFAOYSA-N -1 3 294.183 0.018 50 5 CCBAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000033023456 348143576 /nfs/dbraw/zinc/14/35/76/348143576.db2.gz ILSVTYYQDLSBSY-SECBINFHSA-N -1 3 292.251 0.522 50 5 CCBAHM C[C@@H](CO)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000035611172 172297439 /nfs/dbraw/zinc/29/74/39/172297439.db2.gz FDFFWQKRBIFMNE-ZETCQYMHSA-N -1 3 260.271 0.254 50 5 CCBAHM COc1cc([N+](=O)[O-])ccc1Nc1cc(=O)[n-]c(=O)[nH]1 ZINC000004046793 347989087 /nfs/dbraw/zinc/98/90/87/347989087.db2.gz XBRYTGKZQZXQLC-UHFFFAOYSA-N -1 3 278.224 0.724 50 5 CCBAHM N[C@@H](CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004521529 347997394 /nfs/dbraw/zinc/99/73/94/347997394.db2.gz JXQXNQKTUGNZLD-VIFPVBQESA-N -1 3 267.241 0.725 50 5 CCBAHM CCOC([O-])=NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000006561553 170213537 /nfs/dbraw/zinc/21/35/37/170213537.db2.gz YUAZCGACXNKLJA-UHFFFAOYSA-N -1 3 270.245 0.681 50 5 CCBAHM CCOC(=O)[N-]C(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000006561553 170213539 /nfs/dbraw/zinc/21/35/39/170213539.db2.gz YUAZCGACXNKLJA-UHFFFAOYSA-N -1 3 270.245 0.681 50 5 CCBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]CCO)c([N+](=O)[O-])c1 ZINC000100531625 285097764 /nfs/dbraw/zinc/09/77/64/285097764.db2.gz QFOQUAFTNLVDHO-UHFFFAOYSA-N -1 3 272.173 0.815 50 5 CCBAHM N[C@H](CSCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000027525912 171519816 /nfs/dbraw/zinc/51/98/16/171519816.db2.gz XOAMWMIHWGZFGJ-SECBINFHSA-N -1 3 284.293 0.923 50 5 CCBAHM Cn1c2[n-]c(-c3ccccc3[N+](=O)[O-])nc2c(=O)[nH]c1=O ZINC000170091453 350841752 /nfs/dbraw/zinc/84/17/52/350841752.db2.gz UEIJAJMHXRTEJY-UHFFFAOYSA-N -1 3 287.235 0.525 50 5 CCBAHM Cc1ccc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)cc1[N+](=O)[O-] ZINC000005547422 170111567 /nfs/dbraw/zinc/11/15/67/170111567.db2.gz YJGAOUSHXCDYIQ-UHFFFAOYSA-N -1 3 290.235 0.532 50 5 biogenic CCBAHM COC[C@@H](C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000456239 347948229 /nfs/dbraw/zinc/94/82/29/347948229.db2.gz YIWDQIVERNWVKW-MRVPVSSYSA-N -1 3 274.298 0.908 50 5 CCBAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000000321169 388753203 /nfs/dbraw/zinc/75/32/03/388753203.db2.gz CEZRSDPJNYMTPA-UHFFFAOYSA-N -1 3 276.208 0.224 50 5 CCBAHM N[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003885849 260013586 /nfs/dbraw/zinc/01/35/86/260013586.db2.gz JCIYPXNOFMKDLV-UHFFFAOYSA-N -1 3 251.651 0.400 50 5 CCBAHM C[C@@H](O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001225893 347953360 /nfs/dbraw/zinc/95/33/60/347953360.db2.gz KIRYIGBGISXGAX-SSDOTTSWSA-N -1 3 260.271 0.254 50 5 CCBAHM O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000008268122 170327901 /nfs/dbraw/zinc/32/79/01/170327901.db2.gz ALAGOXFVAPWZIT-UHFFFAOYSA-N -1 3 276.208 0.224 50 5 CCBAHM COC(=O)[C@@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)O ZINC000004017059 388757752 /nfs/dbraw/zinc/75/77/52/388757752.db2.gz BVBFXLSRAGMSDA-WKEGUHRASA-N -1 3 299.239 0.837 50 5 CCBAHM Cc1cc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)ccc1[N+](=O)[O-] ZINC000000070104 347938303 /nfs/dbraw/zinc/93/83/03/347938303.db2.gz UFFGDKGPWIPDDI-UHFFFAOYSA-N -1 3 290.235 0.532 50 5 CCBAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1cccc([N+](=O)[O-])c1 ZINC000000138722 347940114 /nfs/dbraw/zinc/94/01/14/347940114.db2.gz IKSPVEPOYIEEGO-UHFFFAOYSA-N -1 3 276.208 0.224 50 5 CCBAHM O=C([N-]N1C(=O)C=CC1=O)c1cccc([N+](=O)[O-])c1 ZINC000000334970 347945132 /nfs/dbraw/zinc/94/51/32/347945132.db2.gz XBBABBDGQHPKIJ-UHFFFAOYSA-N -1 3 261.193 0.165 50 5 CCBAHM CCn1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000000558341 347950783 /nfs/dbraw/zinc/95/07/83/347950783.db2.gz XHTOYWOPFZIOCN-UHFFFAOYSA-N -1 3 262.229 0.854 50 5 CCBAHM O=c1[n-]c(=O)c2ccc3c(=O)[nH]c(=O)c4ccc1c2c43 ZINC000001027896 388753334 /nfs/dbraw/zinc/75/33/34/388753334.db2.gz BODUWJSFPLUDMP-UHFFFAOYSA-N -1 3 266.212 0.119 50 5 CCBAHM O=C(Nc1cc(=O)[n-]c(=O)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000002711329 347971460 /nfs/dbraw/zinc/97/14/60/347971460.db2.gz POBLJFCKEOOMBO-UHFFFAOYSA-N -1 3 276.208 0.636 50 5 CCBAHM O=C([O-])c1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000004343429 304246785 /nfs/dbraw/zinc/24/67/85/304246785.db2.gz NDYORDYKZZVSRU-UHFFFAOYSA-N -1 3 251.242 0.703 50 5 CCBAHM O=[N+]([O-])c1cnc(N2CCC[C@H](c3nnn[n-]3)C2)nc1 ZINC000161013893 285173817 /nfs/dbraw/zinc/17/38/17/285173817.db2.gz VYICXQZIKHOKLC-ZETCQYMHSA-N -1 3 276.260 0.282 50 5 CCBAHM O=[N+]([O-])c1cnc(N2CCC[C@H](c3nn[n-]n3)C2)nc1 ZINC000161013893 285173819 /nfs/dbraw/zinc/17/38/19/285173819.db2.gz VYICXQZIKHOKLC-ZETCQYMHSA-N -1 3 276.260 0.282 50 5 CCBAHM O=[N+]([O-])c1ccc(CS(=O)(=O)c2nnc[n-]2)cc1 ZINC000009142798 170364802 /nfs/dbraw/zinc/36/48/02/170364802.db2.gz JWQCDIQVGAMYKJ-UHFFFAOYSA-N -1 3 268.254 0.687 50 5 CCBAHM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2ccc([N+](=O)[O-])cn2)n1 ZINC000009557755 170381277 /nfs/dbraw/zinc/38/12/77/170381277.db2.gz SOISZWISEHLYDB-UHFFFAOYSA-N -1 3 292.211 0.884 50 5 CCBAHM COCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002744783 169824927 /nfs/dbraw/zinc/82/49/27/169824927.db2.gz ZVUMKPOHUKPDGD-UHFFFAOYSA-N -1 3 274.298 0.910 50 5 CCBAHM Nc1nc[n-]c(=O)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000075271398 349030116 /nfs/dbraw/zinc/03/01/16/349030116.db2.gz FLRWQVXEWBVJAH-UHFFFAOYSA-N -1 3 275.224 0.513 50 5 CCBAHM NC(=O)CCn1ccc([N-]c2ccc([N+](=O)[O-])cn2)n1 ZINC000075140753 349023885 /nfs/dbraw/zinc/02/38/85/349023885.db2.gz MDZVAUMOAPSJTG-UHFFFAOYSA-N -1 3 276.256 0.805 50 5 CCBAHM Cc1[n-]c2nc(-c3ccncc3)nn2c(=O)c1[N+](=O)[O-] ZINC000100020041 280185534 /nfs/dbraw/zinc/18/55/34/280185534.db2.gz VXGYKDWONSRIAN-UHFFFAOYSA-N -1 3 272.224 0.696 50 5 CCBAHM Cc1cc([N-]C(=O)c2c([N+](=O)[O-])cnn2C)no1 ZINC000000375929 347945925 /nfs/dbraw/zinc/94/59/25/347945925.db2.gz HWTOQRBVSYTBON-UHFFFAOYSA-N -1 3 251.202 0.877 50 5 CCBAHM COC[C@H](C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000456238 347948260 /nfs/dbraw/zinc/94/82/60/347948260.db2.gz YIWDQIVERNWVKW-QMMMGPOBSA-N -1 3 274.298 0.908 50 5 CCBAHM O=c1cc(N2CCOCC2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000017723447 348055198 /nfs/dbraw/zinc/05/51/98/348055198.db2.gz ATQHBJIOMUCHEA-UHFFFAOYSA-N -1 3 290.279 0.977 50 5 CCBAHM O=C([O-])c1cc([N+](=O)[O-])c(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000004179249 304227561 /nfs/dbraw/zinc/22/75/61/304227561.db2.gz PEFYAXQYNAYWLC-UHFFFAOYSA-N -1 3 296.239 0.611 50 5 CCBAHM O=[N+]([O-])c1cc2nc(NCCO)[n-]c2cc1[N+](=O)[O-] ZINC000003900791 169922595 /nfs/dbraw/zinc/92/25/95/169922595.db2.gz WLSLWKPKIXWWCE-UHFFFAOYSA-N -1 3 267.201 0.784 50 5 CCBAHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]C[C@H](C)O ZINC000035611265 172297558 /nfs/dbraw/zinc/29/75/58/172297558.db2.gz MEARUYSLDYIQPW-QMMMGPOBSA-N -1 3 274.298 0.562 50 5 CCBAHM Cn1cnnc1[N-]C(=O)c1ccc([N+](=O)[O-])s1 ZINC000097102683 544553128 /nfs/dbraw/zinc/55/31/28/544553128.db2.gz XGZJXFSATDHQAA-UHFFFAOYSA-N -1 3 253.243 1.037 50 5 CCBAHM CC(C)(CO)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000192462 169569862 /nfs/dbraw/zinc/56/98/62/169569862.db2.gz LCHSCCLGDKYESA-UHFFFAOYSA-N -1 3 274.298 0.644 50 5 CCBAHM CCOC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002024579 347964004 /nfs/dbraw/zinc/96/40/04/347964004.db2.gz GQRIPUXKGZZFRC-UHFFFAOYSA-N -1 3 288.281 0.436 50 5 CCBAHM O=C(C[C@H]1NC(=O)[N-]C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005065072 170062921 /nfs/dbraw/zinc/06/29/21/170062921.db2.gz PGJVXGJGJUSFQL-MRVPVSSYSA-N -1 3 278.224 0.131 50 5 CCBAHM C[C@@H](CN(C)c1ncc([N+](=O)[O-])cn1)c1nnn[n-]1 ZINC000095244200 349599460 /nfs/dbraw/zinc/59/94/60/349599460.db2.gz DTRSQHGYVQQACF-LURJTMIESA-N -1 3 264.249 0.138 50 5 CCBAHM C[C@@H](CN(C)c1ncc([N+](=O)[O-])cn1)c1nn[n-]n1 ZINC000095244200 349599462 /nfs/dbraw/zinc/59/94/62/349599462.db2.gz DTRSQHGYVQQACF-LURJTMIESA-N -1 3 264.249 0.138 50 5 CCBAHM O=C([N-]N1C(=O)CCCC1=O)c1ccc([N+](=O)[O-])cc1 ZINC000007881740 348009600 /nfs/dbraw/zinc/00/96/00/348009600.db2.gz SKOJGGHHHRDQRM-UHFFFAOYSA-N -1 3 277.236 0.779 50 5 CCBAHM O=C([O-])c1cccc([N+](=O)[O-])c1N1CCNCC1 ZINC000006732063 397371596 /nfs/dbraw/zinc/37/15/96/397371596.db2.gz BFBIXTPJJSLRIX-UHFFFAOYSA-N -1 3 251.242 0.703 50 5 CCBAHM O=[N+]([O-])c1ccc(N2CCOCC2)c(-c2nnn[n-]2)c1 ZINC000006444521 348004177 /nfs/dbraw/zinc/00/41/77/348004177.db2.gz UPEBQUJJBWYIIY-UHFFFAOYSA-N -1 3 276.256 0.612 50 5 CCBAHM O=[N+]([O-])c1ccc(N2CCOCC2)c(-c2nn[n-]n2)c1 ZINC000006444521 348004181 /nfs/dbraw/zinc/00/41/81/348004181.db2.gz UPEBQUJJBWYIIY-UHFFFAOYSA-N -1 3 276.256 0.612 50 5 CCBAHM O=c1c([N+](=O)[O-])c[n-]c2nc(-c3ccccc3)nn21 ZINC000001304606 280390488 /nfs/dbraw/zinc/39/04/88/280390488.db2.gz NUJHUZNBIQIZDO-UHFFFAOYSA-N -1 3 257.209 0.993 50 5 CCBAHM O=C([N-]N1C(=O)CCC1=O)c1ccc([N+](=O)[O-])cc1 ZINC000013856497 295700413 /nfs/dbraw/zinc/70/04/13/295700413.db2.gz AZUFDXOJLIHKMC-UHFFFAOYSA-N -1 3 263.209 0.389 50 5 CCBAHM N[C@@H](CSCC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000027525910 348100077 /nfs/dbraw/zinc/10/00/77/348100077.db2.gz XOAMWMIHWGZFGJ-VIFPVBQESA-N -1 3 284.293 0.923 50 5 CCBAHM CO[N-]C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000025821038 388817352 /nfs/dbraw/zinc/81/73/52/388817352.db2.gz BVFGLGUYQVQHJD-UHFFFAOYSA-N -1 3 256.214 0.903 50 5 CCBAHM COc1ccc([N+](=O)[O-])cc1Cn1cc(F)c(=O)[n-]c1=O ZINC000000186955 347941886 /nfs/dbraw/zinc/94/18/86/347941886.db2.gz ABQLMGNTCWTLSF-UHFFFAOYSA-N -1 3 295.226 0.641 50 5 CCBAHM O=C(Nc1cc(=O)[n-]c(=O)[nH]1)c1ccccc1[N+](=O)[O-] ZINC000002711351 347971197 /nfs/dbraw/zinc/97/11/97/347971197.db2.gz PUFQRSNZQCBENW-UHFFFAOYSA-N -1 3 276.208 0.636 50 5 CCBAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005065073 170063074 /nfs/dbraw/zinc/06/30/74/170063074.db2.gz PGJVXGJGJUSFQL-QMMMGPOBSA-N -1 3 278.224 0.131 50 5 CCBAHM 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