smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(=Cc1ccc(-c2nn[nH]n2)s1)c1ccc2ccccc2n1 ZINC000822796016 946180266 /nfs/dbraw/zinc/18/02/66/946180266.db2.gz JYCLPBMDGNVPSE-FMIVXFBMSA-N 0 0 330.376 3.541 20 50 EHGDRN CC(C)(C)C[N@H+](CC(=O)[O-])Cc1ccc(OCCCCl)cc1 ZINC001588655728 960409758 /nfs/dbraw/zinc/40/97/58/960409758.db2.gz KOXOAWVDNIJJKV-UHFFFAOYSA-N 0 0 327.852 3.627 20 50 EHGDRN CCCc1ccc(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)cs2)cc1 ZINC000821138946 945639849 /nfs/dbraw/zinc/63/98/49/945639849.db2.gz LQAHHMQJWJUABJ-RIYZIHGNSA-N 0 0 349.419 3.671 20 50 EHGDRN Cc1cc(C)c(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)c(C)c1 ZINC000826263191 608216373 /nfs/dbraw/zinc/21/63/73/608216373.db2.gz PBNGWHBLXZEMRH-LICLKQGHSA-N 0 0 343.390 3.582 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)o1)c1nc(-c2ccccc2)cs1 ZINC000822796218 946183327 /nfs/dbraw/zinc/18/33/27/946183327.db2.gz NCVIFOQJIDCYOO-WQLSENKSSA-N 0 0 346.375 3.647 20 50 EHGDRN Cc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)ccc1Cl ZINC000826266343 609506960 /nfs/dbraw/zinc/50/69/60/609506960.db2.gz LUELUHOPDQSDAP-OVCLIPMQSA-N 0 0 349.781 3.618 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2ccc(-c3nn[nH]n3)cc2F)n1 ZINC000820198161 945372040 /nfs/dbraw/zinc/37/20/40/945372040.db2.gz RAOBQFIHIVQJDF-XGICHPGQSA-N 0 0 340.387 3.650 20 50 EHGDRN N#CC(=Cc1cc(-c2nn[nH]n2)cs1)c1ccc2ccccc2n1 ZINC000822795912 946180612 /nfs/dbraw/zinc/18/06/12/946180612.db2.gz IYQJTEIWWDMUSR-KPKJPENVSA-N 0 0 330.376 3.541 20 50 EHGDRN C[C@H](CC(=O)[O-])[NH2+]Cc1nc(CO[Si](C)(C)C(C)(C)C)cs1 ZINC001603133204 972222871 /nfs/dbraw/zinc/22/28/71/972222871.db2.gz KROLUECUUQKFHF-LLVKDONJSA-N 0 0 344.553 3.618 20 50 EHGDRN O=C([O-])c1ccc(C[NH2+]Cc2ccc(OCCCCl)cc2)cc1 ZINC000859808182 969307880 /nfs/dbraw/zinc/30/78/80/969307880.db2.gz NWBWAMJTTWJUFC-UHFFFAOYSA-N 0 0 333.815 3.682 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@H+](Cc2occc2C(=O)[O-])C1 ZINC001590451653 990014620 /nfs/dbraw/zinc/01/46/20/990014620.db2.gz PBEJFSWUOZPZNA-GFCCVEGCSA-N 0 0 325.481 3.574 20 50 EHGDRN C[C@]1(C[NH2+][C@@H]2CCC[C@@H](CCCC(=O)[O-])C2)C[C@@H]1Br ZINC001594026411 997556977 /nfs/dbraw/zinc/55/69/77/997556977.db2.gz JVAQBIZMBCJYAT-SFDCQRBFSA-N 0 0 332.282 3.563 20 50 EHGDRN N#CC(=Cc1cccc(-c2nn[nH]n2)c1)c1nc2cc(F)ccc2s1 ZINC000737672715 945110712 /nfs/dbraw/zinc/11/07/12/945110712.db2.gz PRZORXGIEREJPT-KPKJPENVSA-N 0 0 348.366 3.680 20 50 EHGDRN CC(C)(C)c1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[nH]n3)o2)cc1 ZINC000819958412 945318276 /nfs/dbraw/zinc/31/82/76/945318276.db2.gz JZOKLJYLYIPKTC-JLHYYAGUSA-N 0 0 347.378 3.547 20 50 EHGDRN CC(C)(C)c1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[nH]n3)o2)cc1 ZINC000819958414 945318545 /nfs/dbraw/zinc/31/85/45/945318545.db2.gz JZOKLJYLYIPKTC-RAXLEYEMSA-N 0 0 347.378 3.547 20 50 EHGDRN C[C@H](C(=O)[O-])[N@H+](Cc1ccc(OCCCCl)cc1)C1CCC1 ZINC001589486305 987026543 /nfs/dbraw/zinc/02/65/43/987026543.db2.gz CQCMUAIETLJPED-CYBMUJFWSA-N 0 0 325.836 3.522 20 50 EHGDRN CC(C)c1ccc(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000824347811 608215751 /nfs/dbraw/zinc/21/57/51/608215751.db2.gz OOZFZYRTRHPVRZ-ZDLGFXPLSA-N 0 0 343.390 3.780 20 50 EHGDRN N#CC(=Cc1cccc(-c2nn[nH]n2)c1)c1nc2cc(F)ccc2s1 ZINC000737672713 945110665 /nfs/dbraw/zinc/11/06/65/945110665.db2.gz PRZORXGIEREJPT-GHXNOFRVSA-N 0 0 348.366 3.680 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)cc1F)c1nc2ccccc2s1 ZINC000822796265 946181859 /nfs/dbraw/zinc/18/18/59/946181859.db2.gz OENOEKIHXPMJLC-KPKJPENVSA-N 0 0 348.366 3.680 20 50 EHGDRN CC(C=C(C#N)C(=O)c1cccc(-c2nn[nH]n2)c1)=Cc1ccccc1 ZINC000823943560 608214410 /nfs/dbraw/zinc/21/44/10/608214410.db2.gz QKVFKOTUKQFURE-LQHTZKGQSA-N 0 0 341.374 3.603 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2ccc(F)c(-c3nn[nH]n3)c2)n1 ZINC000824352426 608878388 /nfs/dbraw/zinc/87/83/88/608878388.db2.gz CUYHYOPYNYZVNN-WZUFQYTHSA-N 0 0 340.387 3.650 20 50 EHGDRN O=C([O-])c1ccccc1C[NH2+]Cc1ccc(OCCCCl)cc1 ZINC001595255492 949598434 /nfs/dbraw/zinc/59/84/34/949598434.db2.gz SMUKGCZVKDLXFJ-UHFFFAOYSA-N 0 0 333.815 3.682 20 50 EHGDRN O=C([O-])c1cccc(C[NH2+]Cc2ccc(OCCCCl)cc2)c1 ZINC000901571921 980387639 /nfs/dbraw/zinc/38/76/39/980387639.db2.gz AQGIPWZFMIGXOU-UHFFFAOYSA-N 0 0 333.815 3.682 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@H+](Cc2ccc(C(=O)[O-])o2)C1 ZINC001590451945 990016713 /nfs/dbraw/zinc/01/67/13/990016713.db2.gz WXVSDMDKFGEGCE-ZDUSSCGKSA-N 0 0 325.481 3.574 20 50 EHGDRN N#CC(=Cc1ccccc1-c1nn[nH]n1)c1nc2cc(F)ccc2s1 ZINC000826379729 607884934 /nfs/dbraw/zinc/88/49/34/607884934.db2.gz ZUIHWVZMUIVYDH-XFFZJAGNSA-N 0 0 348.366 3.680 20 50 EHGDRN CC(C)c1ccc(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000824347810 608215874 /nfs/dbraw/zinc/21/58/74/608215874.db2.gz OOZFZYRTRHPVRZ-VCHYOVAHSA-N 0 0 343.390 3.780 20 50 EHGDRN CCCc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[nH]n3)s2)cc1 ZINC000821138914 945640163 /nfs/dbraw/zinc/64/01/63/945640163.db2.gz KKNKJPMSFFLZIS-GXDHUFHOSA-N 0 0 349.419 3.671 20 50 EHGDRN CC(C)(C)[Si](C)(C)OCC1CC[NH+]([C@H](C(=O)[O-])C2CC2)CC1 ZINC001588739647 961156868 /nfs/dbraw/zinc/15/68/68/961156868.db2.gz UTAZYZFYRYTHFD-HNNXBMFYSA-N 0 0 327.541 3.583 20 50 EHGDRN C[N@H+](Cc1ccc(OCCCCl)cc1)[C@H](C(=O)[O-])c1ccccc1 ZINC001598525025 992708434 /nfs/dbraw/zinc/70/84/34/992708434.db2.gz PLWLZFNSFQLNTL-SFHVURJKSA-N 0 0 347.842 3.952 20 50 EHGDRN N#CC(=Cc1cc(-c2nn[nH]n2)cs1)c1nc2ccccc2s1 ZINC000822796228 946182801 /nfs/dbraw/zinc/18/28/01/946182801.db2.gz NGVVIOZHOIBCPF-UITAMQMPSA-N 0 0 336.405 3.602 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@H+](CCC2(C(=O)[O-])CCC2)C1 ZINC001588739217 961146272 /nfs/dbraw/zinc/14/62/72/961146272.db2.gz GRMKVQOIVQNBBY-CQSZACIVSA-N 0 0 327.541 3.728 20 50 EHGDRN CC(C=C(C#N)C(=O)c1cccc(-c2nn[nH]n2)c1)=Cc1ccccc1 ZINC000823943551 608214388 /nfs/dbraw/zinc/21/43/88/608214388.db2.gz QKVFKOTUKQFURE-FJYMYNMMSA-N 0 0 341.374 3.603 20 50 EHGDRN CC(C)(C)C[C@@H]([NH2+]Cc1ccc(OCCCCl)cc1)C(=O)[O-] ZINC000901811491 980532476 /nfs/dbraw/zinc/53/24/76/980532476.db2.gz XOWXJFZHSWFSGT-OAHLLOKOSA-N 0 0 327.852 3.673 20 50 EHGDRN N#CC(=Cc1ccccc1-c1nn[nH]n1)c1nc2ccccc2s1 ZINC000826379228 607883557 /nfs/dbraw/zinc/88/35/57/607883557.db2.gz MRDPQUZJYADGOI-FMIVXFBMSA-N 0 0 330.376 3.541 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)cc1)c1nc2cc(F)ccc2s1 ZINC000737671671 945108312 /nfs/dbraw/zinc/10/83/12/945108312.db2.gz HWTSLLPRFIQEBK-GHXNOFRVSA-N 0 0 348.366 3.680 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2ccc(-c3nn[nH]n3)s2)n1 ZINC000820197200 945371855 /nfs/dbraw/zinc/37/18/55/945371855.db2.gz HIMWMTFWBSSSHL-UITAMQMPSA-N 0 0 328.426 3.572 20 50 EHGDRN CC(C)(C)[Si](C)(C)OCc1csc(C[NH2+]CCCC(=O)[O-])n1 ZINC001588739663 961156876 /nfs/dbraw/zinc/15/68/76/961156876.db2.gz VXABJUAWKMMNJS-UHFFFAOYSA-N 0 0 344.553 3.619 20 50 EHGDRN O=C([O-])Cc1ccc(C[NH2+]Cc2ccc(OCCCCl)cc2)cc1 ZINC000859820339 979653133 /nfs/dbraw/zinc/65/31/33/979653133.db2.gz QKHNKKRCRMPLLA-UHFFFAOYSA-N 0 0 347.842 3.611 20 50 EHGDRN CC[C@H]([NH2+]Cc1nc(CO[Si](C)(C)C(C)(C)C)cs1)C(=O)[O-] ZINC001603959296 974435223 /nfs/dbraw/zinc/43/52/23/974435223.db2.gz AMMFLGUNZLQQMR-LBPRGKRZSA-N 0 0 344.553 3.618 20 50 EHGDRN CC(C)(C)[C@H](CC(=O)[O-])[NH2+]Cc1ccc(OCCCCl)cc1 ZINC000905788382 981151003 /nfs/dbraw/zinc/15/10/03/981151003.db2.gz BHQWVCJGUISTSI-HNNXBMFYSA-N 0 0 327.852 3.673 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451502 990013082 /nfs/dbraw/zinc/01/30/82/990013082.db2.gz MGXXDOFJUSCQGT-CYBMUJFWSA-N 0 0 325.481 3.574 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)s1)c1nc2ccccc2s1 ZINC000822796474 946184931 /nfs/dbraw/zinc/18/49/31/946184931.db2.gz SEBXVAOAUOUIIY-CLFYSBASSA-N 0 0 336.405 3.602 20 50 EHGDRN CSSCC[NH2+][C@@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC001599803877 988222693 /nfs/dbraw/zinc/22/26/93/988222693.db2.gz DZFHRQYNEVSQNK-SNVBAGLBSA-N 0 0 326.270 3.720 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2cc(-c3nn[nH]n3)cs2)n1 ZINC000820196766 945369460 /nfs/dbraw/zinc/36/94/60/945369460.db2.gz CGZPADHHBHDDLC-OQFOIZHKSA-N 0 0 328.426 3.572 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2cc(-c3nn[nH]n3)cs2)n1 ZINC000820196770 945369690 /nfs/dbraw/zinc/36/96/90/945369690.db2.gz CGZPADHHBHDDLC-YCRREMRBSA-N 0 0 328.426 3.572 20 50 EHGDRN CCCc1ccc(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)cs2)cc1 ZINC000821138947 945640661 /nfs/dbraw/zinc/64/06/61/945640661.db2.gz LQAHHMQJWJUABJ-ZSOIEALJSA-N 0 0 349.419 3.671 20 50 EHGDRN N#CC(=Cc1cc(-c2nn[nH]n2)cs1)c1nc2ccccc2s1 ZINC000822796229 946182723 /nfs/dbraw/zinc/18/27/23/946182723.db2.gz NGVVIOZHOIBCPF-WEVVVXLNSA-N 0 0 336.405 3.602 20 50 EHGDRN C[N@H+](CCO[Si](C)(C)C(C)(C)C)Cc1csc(C(=O)[O-])c1 ZINC001598497715 992386271 /nfs/dbraw/zinc/38/62/71/992386271.db2.gz CPXRJOYZGGNGFS-UHFFFAOYSA-N 0 0 329.538 3.900 20 50 EHGDRN O=C([O-])c1ccccc1CC[NH2+]Cc1ccc(OCCCCl)cc1 ZINC000905754275 981142146 /nfs/dbraw/zinc/14/21/46/981142146.db2.gz DSEIVLIOGSQMSA-UHFFFAOYSA-N 0 0 347.842 3.725 20 50 EHGDRN C[C@]1(C[NH2+][C@@H]2CCC[C@H](CCCC(=O)[O-])C2)C[C@@H]1Br ZINC001594026408 997556296 /nfs/dbraw/zinc/55/62/96/997556296.db2.gz JVAQBIZMBCJYAT-GUIRCDHDSA-N 0 0 332.282 3.563 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)o1)c1nc(-c2ccccc2)cs1 ZINC000822796219 946183604 /nfs/dbraw/zinc/18/36/04/946183604.db2.gz NCVIFOQJIDCYOO-XYOKQWHBSA-N 0 0 346.375 3.647 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@H]1CCC[N@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451187 990012092 /nfs/dbraw/zinc/01/20/92/990012092.db2.gz FAACYHJHZVSANK-AWEZNQCLSA-N 0 0 339.508 3.964 20 50 EHGDRN C[N@H+](CCO[Si](C)(C)C(C)(C)C)C[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC001598498495 992395546 /nfs/dbraw/zinc/39/55/46/992395546.db2.gz ZBYDZAIQNRMJAS-CABCVRRESA-N 0 0 329.557 3.831 20 50 EHGDRN C[N@H+](Cc1ccc(OCCCCl)cc1)[C@@H](C(=O)[O-])c1ccccc1 ZINC001598525024 992708464 /nfs/dbraw/zinc/70/84/64/992708464.db2.gz PLWLZFNSFQLNTL-GOSISDBHSA-N 0 0 347.842 3.952 20 50 EHGDRN Cc1cc(C)c(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)cc1C ZINC000826263401 608216274 /nfs/dbraw/zinc/21/62/74/608216274.db2.gz ZOHDBWXUPOZPIO-VCHYOVAHSA-N 0 0 343.390 3.582 20 50 EHGDRN C[N@H+](CCO[Si](C)(C)C(C)(C)C)C[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC001598498498 992395393 /nfs/dbraw/zinc/39/53/93/992395393.db2.gz ZBYDZAIQNRMJAS-LSDHHAIUSA-N 0 0 329.557 3.831 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@H+](Cc2occc2C(=O)[O-])C1 ZINC001590451655 990014270 /nfs/dbraw/zinc/01/42/70/990014270.db2.gz PBEJFSWUOZPZNA-LBPRGKRZSA-N 0 0 325.481 3.574 20 50 EHGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)c1ccc2ccccc2n1 ZINC000826379307 607916896 /nfs/dbraw/zinc/91/68/96/607916896.db2.gz OLHWHWJNEJWOLS-ZROIWOOFSA-N 0 0 342.337 3.618 20 50 EHGDRN N#CC(=Cc1ccccc1C1CC1)C(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826378937 608216981 /nfs/dbraw/zinc/21/69/81/608216981.db2.gz FKHJODHKBXDJAU-YVLHZVERSA-N 0 0 341.374 3.534 20 50 EHGDRN C[C@]1(C[NH2+][C@@H]2CCC[C@@H](CCCC(=O)[O-])C2)C[C@H]1Br ZINC001594026409 997556667 /nfs/dbraw/zinc/55/66/67/997556667.db2.gz JVAQBIZMBCJYAT-KYEXWDHISA-N 0 0 332.282 3.563 20 50 EHGDRN CCCc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[nH]n3)s2)cc1 ZINC000821138915 945640848 /nfs/dbraw/zinc/64/08/48/945640848.db2.gz KKNKJPMSFFLZIS-UVTDQMKNSA-N 0 0 349.419 3.671 20 50 EHGDRN C[C@@H](C(=O)[O-])[N@H+](Cc1ccc(OCCCCl)cc1)C1CCC1 ZINC001589486306 987026923 /nfs/dbraw/zinc/02/69/23/987026923.db2.gz CQCMUAIETLJPED-ZDUSSCGKSA-N 0 0 325.836 3.522 20 50 EHGDRN Cc1cc(C)c(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)c(C)c1 ZINC000826263192 608216397 /nfs/dbraw/zinc/21/63/97/608216397.db2.gz PBNGWHBLXZEMRH-YVLHZVERSA-N 0 0 343.390 3.582 20 50 EHGDRN Cc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)ccc1Cl ZINC000826266342 609506935 /nfs/dbraw/zinc/50/69/35/609506935.db2.gz LUELUHOPDQSDAP-NVNXTCNLSA-N 0 0 349.781 3.618 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)cc1F)c1nc2ccccc2s1 ZINC000822796264 946183140 /nfs/dbraw/zinc/18/31/40/946183140.db2.gz OENOEKIHXPMJLC-GHXNOFRVSA-N 0 0 348.366 3.680 20 50 EHGDRN CCCc1ccc(C(=O)C(C#N)=Cc2ccccc2-c2nn[nH]n2)cc1 ZINC000825348526 607883446 /nfs/dbraw/zinc/88/34/46/607883446.db2.gz OWUZFIIKCCSFCY-SFQUDFHCSA-N 0 0 343.390 3.609 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)s1)c1ccc2ccccc2n1 ZINC000822796017 946178924 /nfs/dbraw/zinc/17/89/24/946178924.db2.gz JYCLPBMDGNVPSE-XFXZXTDPSA-N 0 0 330.376 3.541 20 50 EHGDRN CC(C)(C)[Si](C)(C)OCC1CC[NH+]([C@@H](C(=O)[O-])C2CC2)CC1 ZINC001588739648 961156712 /nfs/dbraw/zinc/15/67/12/961156712.db2.gz UTAZYZFYRYTHFD-OAHLLOKOSA-N 0 0 327.541 3.583 20 50 EHGDRN C[N@H+](CCO[Si](C)(C)C(C)(C)C)Cc1ccsc1C(=O)[O-] ZINC001598498189 992391616 /nfs/dbraw/zinc/39/16/16/992391616.db2.gz QPVQVBBMEDMGGX-UHFFFAOYSA-N 0 0 329.538 3.900 20 50 EHGDRN CC(C)(C)[Si](C)(C)OC[C@@H]1CCCC[N@@H+]1CC1(C(=O)[O-])CC1 ZINC001590451585 990014287 /nfs/dbraw/zinc/01/42/87/990014287.db2.gz NRLFDXMAYHSRNH-AWEZNQCLSA-N 0 0 327.541 3.728 20 50 EHGDRN C[C@@H](CC(=O)[O-])[NH2+]Cc1nc(CO[Si](C)(C)C(C)(C)C)cs1 ZINC001603133207 972222913 /nfs/dbraw/zinc/22/29/13/972222913.db2.gz KROLUECUUQKFHF-NSHDSACASA-N 0 0 344.553 3.618 20 50 EHGDRN O=C([O-])CC1([NH2+]Cc2ccc(OCCCCl)cc2)CCCC1 ZINC000901686413 980450099 /nfs/dbraw/zinc/45/00/99/980450099.db2.gz HNJRFMQTLHWSLN-UHFFFAOYSA-N 0 0 325.836 3.571 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2ccc(F)c(-c3nn[nH]n3)c2)n1 ZINC000824352425 608878513 /nfs/dbraw/zinc/87/85/13/608878513.db2.gz CUYHYOPYNYZVNN-VZUCSPMQSA-N 0 0 340.387 3.650 20 50 EHGDRN O=C([O-])C[N@H+](Cc1ccc(OCCCCl)cc1)C1CCCC1 ZINC000902039637 980710684 /nfs/dbraw/zinc/71/06/84/980710684.db2.gz JADOQRNSHOKGDW-UHFFFAOYSA-N 0 0 325.836 3.524 20 50 EHGDRN N#CC(=Cc1ccccc1-c1nn[nH]n1)c1nc2ccccc2s1 ZINC000826379229 607883542 /nfs/dbraw/zinc/88/35/42/607883542.db2.gz MRDPQUZJYADGOI-XFXZXTDPSA-N 0 0 330.376 3.541 20 50 EHGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)c1ccc2ccccc2n1 ZINC000826379306 607916905 /nfs/dbraw/zinc/91/69/05/607916905.db2.gz OLHWHWJNEJWOLS-NTEUORMPSA-N 0 0 342.337 3.618 20 50 EHGDRN CC(C)(C)[Si](C)(C)OC[C@H]1CCCC[N@@H+]1CC1(C(=O)[O-])CC1 ZINC001590451591 990014568 /nfs/dbraw/zinc/01/45/68/990014568.db2.gz NRLFDXMAYHSRNH-CQSZACIVSA-N 0 0 327.541 3.728 20 50 EHGDRN N#CC(=Cc1ccccc1-c1nn[nH]n1)c1nc2cc(F)ccc2s1 ZINC000826379730 607884817 /nfs/dbraw/zinc/88/48/17/607884817.db2.gz ZUIHWVZMUIVYDH-YRNVUSSQSA-N 0 0 348.366 3.680 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@@H]1CC[N@H+](Cc2ccc(C(=O)[O-])o2)C1 ZINC001590451944 990016329 /nfs/dbraw/zinc/01/63/29/990016329.db2.gz WXVSDMDKFGEGCE-CYBMUJFWSA-N 0 0 325.481 3.574 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@H+](CCC2(C(=O)[O-])CCC2)C1 ZINC001588739216 961146697 /nfs/dbraw/zinc/14/66/97/961146697.db2.gz GRMKVQOIVQNBBY-AWEZNQCLSA-N 0 0 327.541 3.728 20 50 EHGDRN C[N@H+](CCO[Si](C)(C)C(C)(C)C)C[C@H]1CCCC[C@H]1C(=O)[O-] ZINC001598498497 992394997 /nfs/dbraw/zinc/39/49/97/992394997.db2.gz ZBYDZAIQNRMJAS-HUUCEWRRSA-N 0 0 329.557 3.831 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)cc1)c1nc2cc(F)ccc2s1 ZINC000737671675 945108815 /nfs/dbraw/zinc/10/88/15/945108815.db2.gz HWTSLLPRFIQEBK-KPKJPENVSA-N 0 0 348.366 3.680 20 50 EHGDRN CC(C=C(C#N)C(=O)c1cccc(-c2nn[nH]n2)c1)=Cc1ccccc1 ZINC000823943562 608214491 /nfs/dbraw/zinc/21/44/91/608214491.db2.gz QKVFKOTUKQFURE-RZTVDGLLSA-N 0 0 341.374 3.603 20 50 EHGDRN CCCc1ccc(C(=O)C(C#N)=Cc2ccccc2-c2nn[nH]n2)cc1 ZINC000825348525 607883383 /nfs/dbraw/zinc/88/33/83/607883383.db2.gz OWUZFIIKCCSFCY-ATVHPVEESA-N 0 0 343.390 3.609 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)cc1F)c1ccc2ccccc2n1 ZINC000822795428 946173887 /nfs/dbraw/zinc/17/38/87/946173887.db2.gz AGXRYAXJAADHRM-OQLLNIDSSA-N 0 0 342.337 3.618 20 50 EHGDRN C[C@]([NH2+]Cc1ccc(OCCCCl)cc1)(C(=O)[O-])c1ccccc1 ZINC001593298621 994716934 /nfs/dbraw/zinc/71/69/34/994716934.db2.gz MIZADOOEKWBWOZ-LJQANCHMSA-N 0 0 347.842 3.784 20 50 EHGDRN CC(C=C(C#N)C(=O)c1cccc(-c2nn[nH]n2)c1)=Cc1ccccc1 ZINC000823943558 608214342 /nfs/dbraw/zinc/21/43/42/608214342.db2.gz QKVFKOTUKQFURE-HIMLSBAZSA-N 0 0 341.374 3.603 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2ccc(-c3nn[nH]n3)cc2F)n1 ZINC000820198159 945372422 /nfs/dbraw/zinc/37/24/22/945372422.db2.gz RAOBQFIHIVQJDF-LFYBBSHMSA-N 0 0 340.387 3.650 20 50 EHGDRN CC(C)(C)[C@@H](CC(=O)[O-])[NH2+]Cc1ccc(OCCCCl)cc1 ZINC000905788383 981150986 /nfs/dbraw/zinc/15/09/86/981150986.db2.gz BHQWVCJGUISTSI-OAHLLOKOSA-N 0 0 327.852 3.673 20 50 EHGDRN C[C@@]([NH2+]Cc1ccc(OCCCCl)cc1)(C(=O)[O-])c1ccccc1 ZINC001593298619 994716886 /nfs/dbraw/zinc/71/68/86/994716886.db2.gz MIZADOOEKWBWOZ-IBGZPJMESA-N 0 0 347.842 3.784 20 50 EHGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)c1nc2ccccc2s1 ZINC000826379545 608875037 /nfs/dbraw/zinc/87/50/37/608875037.db2.gz VCMBMDIUQIVQEK-XFFZJAGNSA-N 0 0 348.366 3.680 20 50 EHGDRN N#CC(=Cc1ccoc1)c1nc(-c2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000737670544 945108727 /nfs/dbraw/zinc/10/87/27/945108727.db2.gz CPIJEXFLUQWELK-AUWJEWJLSA-N 0 0 346.375 3.647 20 50 EHGDRN N#CC(=Cc1cc(-c2nn[nH]n2)cs1)c1ccc2ccccc2n1 ZINC000822795906 946179848 /nfs/dbraw/zinc/17/98/48/946179848.db2.gz IYQJTEIWWDMUSR-GHXNOFRVSA-N 0 0 330.376 3.541 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)cc1F)c1ccc2ccccc2n1 ZINC000822795427 946175539 /nfs/dbraw/zinc/17/55/39/946175539.db2.gz AGXRYAXJAADHRM-DHDCSXOGSA-N 0 0 342.337 3.618 20 50 EHGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)s1)c1nc2ccccc2s1 ZINC000822796475 946184818 /nfs/dbraw/zinc/18/48/18/946184818.db2.gz SEBXVAOAUOUIIY-VQHVLOKHSA-N 0 0 336.405 3.602 20 50 EHGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)c1nc2ccccc2s1 ZINC000826379546 608875274 /nfs/dbraw/zinc/87/52/74/608875274.db2.gz VCMBMDIUQIVQEK-YRNVUSSQSA-N 0 0 348.366 3.680 20 50 EHGDRN C[C@]1(C[NH2+][C@@H]2CCC[C@H](CCCC(=O)[O-])C2)C[C@H]1Br ZINC001594026410 997556846 /nfs/dbraw/zinc/55/68/46/997556846.db2.gz JVAQBIZMBCJYAT-RGCMKSIDSA-N 0 0 332.282 3.563 20 50 EHGDRN Cc1cc(C)c(C=C(C#N)C(=O)c2cccc(-c3nn[nH]n3)c2)cc1C ZINC000826263402 608216613 /nfs/dbraw/zinc/21/66/13/608216613.db2.gz ZOHDBWXUPOZPIO-ZDLGFXPLSA-N 0 0 343.390 3.582 20 50 EHGDRN O=C([O-])CC1([NH2+]Cc2ccc(OCCCCl)cc2)CCCCC1 ZINC000859807644 979637356 /nfs/dbraw/zinc/63/73/56/979637356.db2.gz KVRJXFQRKMGXSZ-UHFFFAOYSA-N 0 0 339.863 3.962 20 50 EHGDRN C[N@H+](CCO[Si](C)(C)C(C)(C)C)C[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC001598498496 992395351 /nfs/dbraw/zinc/39/53/51/992395351.db2.gz ZBYDZAIQNRMJAS-GJZGRUSLSA-N 0 0 329.557 3.831 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451503 990013252 /nfs/dbraw/zinc/01/32/52/990013252.db2.gz MGXXDOFJUSCQGT-ZDUSSCGKSA-N 0 0 325.481 3.574 20 50 EHGDRN N#CC(=Cc1ccccc1C1CC1)C(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826378936 608217223 /nfs/dbraw/zinc/21/72/23/608217223.db2.gz FKHJODHKBXDJAU-LICLKQGHSA-N 0 0 341.374 3.534 20 50 EHGDRN O=C([O-])C1(C[NH2+]Cc2ccc(OCCCCl)cc2)CCCCC1 ZINC000901787012 980517742 /nfs/dbraw/zinc/51/77/42/980517742.db2.gz VRQDMLFYKUZQND-UHFFFAOYSA-N 0 0 339.863 3.819 20 50 EHGDRN CC(C)(C)C[C@H]([NH2+]Cc1ccc(OCCCCl)cc1)C(=O)[O-] ZINC000901811490 980532394 /nfs/dbraw/zinc/53/23/94/980532394.db2.gz XOWXJFZHSWFSGT-HNNXBMFYSA-N 0 0 327.852 3.673 20 50 EHGDRN CC(C)c1csc(C(C#N)=Cc2ccc(-c3nn[nH]n3)s2)n1 ZINC000820197203 945372159 /nfs/dbraw/zinc/37/21/59/945372159.db2.gz HIMWMTFWBSSSHL-WEVVVXLNSA-N 0 0 328.426 3.572 20 50 EHGDRN CC(C)(C)[Si](C)(C)O[C@@H]1CCC[N@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC001590451188 990011931 /nfs/dbraw/zinc/01/19/31/990011931.db2.gz FAACYHJHZVSANK-CQSZACIVSA-N 0 0 339.508 3.964 20 50 EHGDRN N#CC(=Cc1ccoc1)c1nc(-c2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000737670556 945108965 /nfs/dbraw/zinc/10/89/65/945108965.db2.gz CPIJEXFLUQWELK-VGOFMYFVSA-N 0 0 346.375 3.647 20 50 EHGDRN CSSCC[NH2+][C@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC001599803874 988223049 /nfs/dbraw/zinc/22/30/49/988223049.db2.gz DZFHRQYNEVSQNK-JTQLQIEISA-N 0 0 326.270 3.720 20 50 EHGDRN