smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=O)cc(C[N@H+](C)CC(=O)[O-])c1[O-] ZINC000039193028 388850763 /nfs/dbraw/zinc/85/07/63/388850763.db2.gz QQAGJDIVMQHQKW-UHFFFAOYSA-N -1 0 253.254 0.730 40 10 CCCBRM CN1C(=O)[N-]C(=O)C(=CNNc2ccccc2Cl)C1=O ZINC000408537265 389375167 /nfs/dbraw/zinc/37/51/67/389375167.db2.gz ZTVHYHQFIKXQPV-VOTSOKGWSA-N -1 0 294.698 0.849 40 10 CCCBRM CN(C)S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000011804567 170443108 /nfs/dbraw/zinc/44/31/08/170443108.db2.gz NJORXUCIDWHUHW-UHFFFAOYSA-N -1 0 260.271 0.309 40 10 CCCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNO)C2=O)c(C)c1 ZINC000100958862 349660849 /nfs/dbraw/zinc/66/08/49/349660849.db2.gz IDBNTBUPLQBQTC-TWGQIWQCSA-N -1 0 275.264 0.749 40 10 CCCBRM Cc1nc2n(n1)[C@H](c1ccc(O)c(O)c1)CC(C(=O)[O-])=N2 ZINC000102278374 349676953 /nfs/dbraw/zinc/67/69/53/349676953.db2.gz NJCHUZLYEMSKJI-VIFPVBQESA-N -1 0 288.263 0.981 40 10 CCCBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)NC2=O)cc1C ZINC000006815064 170246145 /nfs/dbraw/zinc/24/61/45/170246145.db2.gz WTEBDIJJTUBOOP-UHFFFAOYSA-N -1 0 259.265 0.965 40 10 CCCBRM C[C@@H]1SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000016808019 297662797 /nfs/dbraw/zinc/66/27/97/297662797.db2.gz YGJRAPMTXRYPBE-BYPYZUCNSA-N -1 0 255.342 0.123 40 10 CCCBRM Nc1c(O)n(-c2ccc(C(F)(F)F)cc2)[n-]c1=O ZINC000222552707 389141982 /nfs/dbraw/zinc/14/19/82/389141982.db2.gz NVNYVBRTJFCMHE-SSDOTTSWSA-N -1 0 259.187 0.411 40 10 CCCBRM CC(C)NC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000408547061 389374661 /nfs/dbraw/zinc/37/46/61/389374661.db2.gz IMMIEGNBVZUWDZ-POHAHGRESA-N -1 0 277.280 0.740 40 10 CCCBRM Cc1[n-]n(C(N)=O)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100524844 349658781 /nfs/dbraw/zinc/65/87/81/349658781.db2.gz DTSCXBWRUIMYCT-HOBGCTPMSA-N -1 0 288.267 0.535 40 10 CCCBRM CN1C(=O)[N-]C(=O)C(=CNc2ccc(F)cc2F)C1=O ZINC000408532938 389375026 /nfs/dbraw/zinc/37/50/26/389375026.db2.gz NESSKKAMURYAHE-FNORWQNLSA-N -1 0 281.218 0.969 40 10 CCCBRM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)c(O)c1 ZINC000008569619 170341076 /nfs/dbraw/zinc/34/10/76/170341076.db2.gz HZRZKNSNXJEPHZ-UHFFFAOYSA-N -1 0 262.221 0.150 40 10 CCCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1C ZINC000409333583 277375829 /nfs/dbraw/zinc/37/58/29/277375829.db2.gz HYVHAVKIJBYNFI-UHFFFAOYSA-N -1 0 260.249 0.753 40 10 CCCBRM CNC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000408536687 289789398 /nfs/dbraw/zinc/78/93/98/289789398.db2.gz XHMDEFAFZPUSLF-YFHOEESVSA-N -1 0 275.264 0.381 40 10 CCCBRM Cc1ccccc1NNC=C1C(=O)[N-]C(=O)N(C)C1=O ZINC000408534787 389375314 /nfs/dbraw/zinc/37/53/14/389375314.db2.gz RFAQRRBOPMFIEA-VQHVLOKHSA-N -1 0 274.280 0.504 40 10 CCCBRM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc1O ZINC000015276812 348039169 /nfs/dbraw/zinc/03/91/69/348039169.db2.gz XOYRDCNYUNAUQB-YVMONPNESA-N -1 0 276.248 0.492 40 10 CCCBRM NC(=O)CC[C@H](C(=O)[O-])C1C(=O)c2ccccc2C1=O ZINC000584578174 359173772 /nfs/dbraw/zinc/17/37/72/359173772.db2.gz CLNIULNQAZPZNO-VIFPVBQESA-N -1 0 275.260 0.648 40 10 CCCBRM Cc1[n-]n(C(N)=O)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100524851 349658748 /nfs/dbraw/zinc/65/87/48/349658748.db2.gz DTSCXBWRUIMYCT-FZQCLQRZSA-N -1 0 288.267 0.535 40 10 CCCBRM Cn1c2nc(N=NN3CCCCC3)[n-]c2c(=O)n(C)c1=O ZINC000001691234 347960600 /nfs/dbraw/zinc/96/06/00/347960600.db2.gz RQGWQNHUKBEGFE-FOCLMDBBSA-N -1 0 291.315 0.445 40 10 CCCBRM Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1C ZINC000408592226 389375017 /nfs/dbraw/zinc/37/50/17/389375017.db2.gz LUZOUTHAVPGHOL-BJMVGYQFSA-N -1 0 277.280 0.619 40 10 CCCBRM COCCn1c(C)cc(/C=C2/NC(=O)[N-]C2=O)c1C ZINC000409045242 389376905 /nfs/dbraw/zinc/37/69/05/389376905.db2.gz IDZREHPFMLTDFU-YRNVUSSQSA-N -1 0 263.297 0.932 40 10 CCCBRM COc1cc(C)c(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000004997964 170052167 /nfs/dbraw/zinc/05/21/67/170052167.db2.gz OEQACIXINWQOCO-UHFFFAOYSA-N -1 0 290.275 0.762 40 10 CCCBRM Nc1c(O)n(-c2ccc(C(F)(F)F)cc2)[n-]c1=O ZINC000222552769 303481614 /nfs/dbraw/zinc/48/16/14/303481614.db2.gz NVNYVBRTJFCMHE-ZETCQYMHSA-N -1 0 259.187 0.411 40 10 CCCBRM Cc1nc2ccccc2n1C=C1C(=O)[N-]C(=O)NC1=O ZINC000005337945 348001092 /nfs/dbraw/zinc/00/10/92/348001092.db2.gz NJWCLKGPRFYGOM-UHFFFAOYSA-N -1 0 270.248 0.552 40 10 CCCBRM O=C1[N-]C(=O)C(=Cc2cc(Cl)ccc2O)C(=O)N1 ZINC000005427074 170098123 /nfs/dbraw/zinc/09/81/23/170098123.db2.gz IVHNNIINUJTLNS-UHFFFAOYSA-N -1 0 266.640 0.795 40 10 CCCBRM Nc1c(O)n(-c2ccc(Cl)cc2Cl)[n-]c1=O ZINC000222552442 351983230 /nfs/dbraw/zinc/98/32/30/351983230.db2.gz UMIHQZYSFAESRB-ZETCQYMHSA-N -1 0 260.080 0.699 40 10 CCCBRM CCOc1cc(OC)ccc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000408817086 389376917 /nfs/dbraw/zinc/37/69/17/389376917.db2.gz VFCPOPCFURZRRN-UHFFFAOYSA-N -1 0 290.275 0.843 40 10 CCCBRM CC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000006692824 170226410 /nfs/dbraw/zinc/22/64/10/170226410.db2.gz WNAKKHFMQWORTB-UHFFFAOYSA-N -1 0 273.248 0.551 40 10 CCCBRM O=C1[N-]C(=O)C(=CNc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000002557107 347969053 /nfs/dbraw/zinc/96/90/53/347969053.db2.gz GOIJOBKXZHWXDK-UHFFFAOYSA-N -1 0 276.208 0.257 40 10 CCCBRM C[C@H]1SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000016808021 300652571 /nfs/dbraw/zinc/65/25/71/300652571.db2.gz YGJRAPMTXRYPBE-SCSAIBSYSA-N -1 0 255.342 0.123 40 10 CCCBRM COc1cccc([C@H]2CC(C(=O)[O-])=Nc3ncnn32)c1O ZINC000102278137 349676784 /nfs/dbraw/zinc/67/67/84/349676784.db2.gz JTZOUDCLPHCWNA-SECBINFHSA-N -1 0 288.263 0.976 40 10 CCCBRM O=C([O-])c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000000374564 304239995 /nfs/dbraw/zinc/23/99/95/304239995.db2.gz VOJCJYUWQHOROQ-UHFFFAOYSA-N -1 0 276.273 0.299 40 10 CCCBRM CCNC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000408547021 389374742 /nfs/dbraw/zinc/37/47/42/389374742.db2.gz FCTHCTCIDZYQEY-TWGQIWQCSA-N -1 0 263.253 0.351 40 10 CCCBRM CN1C(=O)[N-]C(=O)C(=CNCc2ccccc2)C1=O ZINC000408537139 389375140 /nfs/dbraw/zinc/37/51/40/389375140.db2.gz CGLRTUZGYZETMK-CSKARUKUSA-N -1 0 259.265 0.368 40 10 CCCBRM O=C([O-])[C@H](CO)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000005373821 170090500 /nfs/dbraw/zinc/09/05/00/170090500.db2.gz BEJUVSXZSLKBOH-PUSOHNNWSA-N -1 0 299.329 0.926 40 10 CCCBRM Cc1ccc(NNC=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000003025859 347976690 /nfs/dbraw/zinc/97/66/90/347976690.db2.gz WTTKSHXOGNHQPF-UHFFFAOYSA-N -1 0 260.253 0.161 40 10 CCCBRM Cc1cccc(CNC=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000019691556 348067301 /nfs/dbraw/zinc/06/73/01/348067301.db2.gz XSGLCCWESORRQE-UHFFFAOYSA-N -1 0 259.265 0.335 40 10 CCCBRM COCCCN1C(=O)[C@@H](CC(=O)[O-])SC1=S ZINC000216814109 397433583 /nfs/dbraw/zinc/43/35/83/397433583.db2.gz CCGUEHSFKPEVGM-ZCFIWIBFSA-N -1 0 263.340 0.727 40 10 CCCBRM C[C@@]1(O)Cc2oc3cc([O-])c(O)cc3c(=O)c2CO1 ZINC000031160035 289214632 /nfs/dbraw/zinc/21/46/32/289214632.db2.gz LJBQMFMENPSWTI-ZDUSSCGKSA-N -1 0 264.233 0.985 40 10 biogenic,in-vitro CCCBRM N[C@@](Cc1ccc(O)c(O)c1)(C(=O)[O-])C(F)(F)F ZINC000002379365 169788421 /nfs/dbraw/zinc/78/84/21/169788421.db2.gz WRJXYKIHRALFGX-VIFPVBQESA-N -1 0 265.187 0.985 40 10 CCCBRM O=C([O-])[C@@H](CO)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000005373824 304094326 /nfs/dbraw/zinc/09/43/26/304094326.db2.gz BEJUVSXZSLKBOH-VKDKVYATSA-N -1 0 299.329 0.926 40 10 CCCBRM CC(C)N1C(=O)c2cc(O)ccc2[N-]S1(=O)=O ZINC000005760365 388763838 /nfs/dbraw/zinc/76/38/38/388763838.db2.gz PVKWIOBXPPFARA-UHFFFAOYSA-N -1 0 256.283 0.913 40 10 in-vitro CCCBRM O=C1[N-]C(=O)C(=CNC(=S)Nc2ccccc2)C(=O)N1 ZINC000006514411 284858792 /nfs/dbraw/zinc/85/87/92/284858792.db2.gz KIQZZIMNCPAUBX-UHFFFAOYSA-N -1 0 290.304 0.223 40 10 CCCBRM CN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)NC1=S ZINC000408914532 289790324 /nfs/dbraw/zinc/79/03/24/289790324.db2.gz QHAKATFMVSRMFT-RMKNXTFCSA-N -1 0 290.300 0.641 40 10 CCCBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)NC2=O)c([N+](=O)[O-])c1 ZINC000006501723 170207579 /nfs/dbraw/zinc/20/75/79/170207579.db2.gz STIGULYZYHVDCE-UHFFFAOYSA-N -1 0 290.235 0.565 40 10 CCCBRM CC[C@@H]1SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000016808023 170712831 /nfs/dbraw/zinc/71/28/31/170712831.db2.gz PJXRKDVQJJKSNQ-YFKPBYRVSA-N -1 0 269.369 0.513 40 10 CCCBRM CNC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O ZINC000019597180 348065869 /nfs/dbraw/zinc/06/58/69/348065869.db2.gz AYJBDJJXOCSZHL-YFHOEESVSA-N -1 0 273.292 0.990 40 10 CCCBRM O=C([O-])c1ccc(C=C2C(=O)NC(=S)NC2=O)s1 ZINC000069593658 304239801 /nfs/dbraw/zinc/23/98/01/304239801.db2.gz NKYNOPMBZICJBY-UHFFFAOYSA-N -1 0 282.302 0.361 40 10 CCCBRM CN(C)c1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000004934981 388761626 /nfs/dbraw/zinc/76/16/26/388761626.db2.gz YMVRKBHWBWXKKL-YRNVUSSQSA-N -1 0 289.291 0.730 40 10 CCCBRM CC1=NN(c2ccccc2)C(=O)C1=CNCC(=O)[O-] ZINC000019142506 170752991 /nfs/dbraw/zinc/75/29/91/170752991.db2.gz ADPPVXNSLVXHBV-XFFZJAGNSA-N -1 0 259.265 0.967 40 10 CCCBRM CNC=C1C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O ZINC000408533494 358110964 /nfs/dbraw/zinc/11/09/64/358110964.db2.gz SPKNWCAHQNKBKF-JXMROGBWSA-N -1 0 273.292 0.990 40 10 CCCBRM COc1cc2c(cc1C=C1C(=O)[N-]C(=O)NC1=O)OCO2 ZINC000409074670 286253408 /nfs/dbraw/zinc/25/34/08/286253408.db2.gz ULYHYQMUTHULBX-UHFFFAOYSA-N -1 0 290.231 0.173 40 10 CCCBRM C[C@]1(O)Cc2oc3cc([O-])c(O)cc3c(=O)c2CO1 ZINC000031160039 280171666 /nfs/dbraw/zinc/17/16/66/280171666.db2.gz LJBQMFMENPSWTI-CYBMUJFWSA-N -1 0 264.233 0.985 40 10 biogenic,in-vitro CCCBRM O=C([O-])C1=Nc2ncnn2[C@@H](c2ccccc2O)C1 ZINC000102243622 349676973 /nfs/dbraw/zinc/67/69/73/349676973.db2.gz NGIJZTWKTSQCGY-SECBINFHSA-N -1 0 258.237 0.967 40 10 CCCBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CN(C)C)C1=O ZINC000408526262 389375284 /nfs/dbraw/zinc/37/52/84/389375284.db2.gz ANBQCOWJXYDJFF-CMDGGOBGSA-N -1 0 289.291 0.724 40 10 CCCBRM Cc1cc2c(cc1C=C1C(=O)[N-]C(=O)NC1=O)OCO2 ZINC000408990117 280679842 /nfs/dbraw/zinc/67/98/42/280679842.db2.gz MPFBROJZEKRIMZ-UHFFFAOYSA-N -1 0 274.232 0.473 40 10 CCCBRM Cn1c2nc(N=NN3CCCCC3)[n-]c2c(=O)n(C)c1=O ZINC000102913777 349686218 /nfs/dbraw/zinc/68/62/18/349686218.db2.gz RQGWQNHUKBEGFE-NXVVXOECSA-N -1 0 291.315 0.445 40 10 CCCBRM CN1C(=O)[N-]C(=O)C(=CNc2ccc(O)cc2)C1=O ZINC000408532081 389374981 /nfs/dbraw/zinc/37/49/81/389374981.db2.gz LWVJABRADGRRHR-RMKNXTFCSA-N -1 0 261.237 0.396 40 10 CCCBRM O=C1[N-]C(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)N1 ZINC000409129178 389377101 /nfs/dbraw/zinc/37/71/01/389377101.db2.gz KJPSHRWTZFPTAJ-DHZHZOJOSA-N -1 0 291.282 0.843 40 10 CCCBRM NS(=O)(=O)c1ccc(/N=N/S(=O)(=O)[O-])cc1 ZINC000003040181 169850688 /nfs/dbraw/zinc/85/06/88/169850688.db2.gz IISCZMXLCBGKOM-CMDGGOBGSA-N -1 0 265.272 0.221 40 10 CCCBRM CC(=O)Oc1cccc(C=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000408762671 389375861 /nfs/dbraw/zinc/37/58/61/389375861.db2.gz FQRXLAQKPOUVCV-UHFFFAOYSA-N -1 0 274.232 0.361 40 10 CCCBRM COc1ccc(O)c(C=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000008569617 170340926 /nfs/dbraw/zinc/34/09/26/170340926.db2.gz NBHZUUXGMHPVRR-UHFFFAOYSA-N -1 0 262.221 0.150 40 10 CCCBRM NC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408535456 303219476 /nfs/dbraw/zinc/21/94/76/303219476.db2.gz STLQODDAXOQIOK-AATRIKPKSA-N -1 0 265.656 0.765 40 10 CCCBRM NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000408536416 283261293 /nfs/dbraw/zinc/26/12/93/283261293.db2.gz WLHUKQFSKXBIKK-CSKARUKUSA-N -1 0 259.265 0.150 40 10 CCCBRM CCc1ccccc1N1C(=O)[N-]C(=O)C(=CN)C1=O ZINC000408534273 389374908 /nfs/dbraw/zinc/37/49/08/389374908.db2.gz QAXLZSLRSSQABV-VQHVLOKHSA-N -1 0 259.265 0.674 40 10 CCCBRM O=C([O-])C1=Nc2ncnn2[C@H](c2ccccc2O)C1 ZINC000102243618 349676912 /nfs/dbraw/zinc/67/69/12/349676912.db2.gz NGIJZTWKTSQCGY-VIFPVBQESA-N -1 0 258.237 0.967 40 10 CCCBRM Nc1c(O)n(-c2ccc(Cl)cc2Cl)[n-]c1=O ZINC000222552365 189731569 /nfs/dbraw/zinc/73/15/69/189731569.db2.gz UMIHQZYSFAESRB-SSDOTTSWSA-N -1 0 260.080 0.699 40 10 CCCBRM CC[C@H]1SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000016808025 170712642 /nfs/dbraw/zinc/71/26/42/170712642.db2.gz PJXRKDVQJJKSNQ-RXMQYKEDSA-N -1 0 269.369 0.513 40 10 CCCBRM Cc1nc2n(n1)[C@@H](c1ccc(O)c(O)c1)CC(C(=O)[O-])=N2 ZINC000102278379 349676825 /nfs/dbraw/zinc/67/68/25/349676825.db2.gz NJCHUZLYEMSKJI-SECBINFHSA-N -1 0 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