smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(=N/C1CCCCC1)\c1ccc(/C=[NH+]/C2CCCCC2)cc1 ZINC000001027775 567931899 /nfs/dbraw/zinc/93/18/99/567931899.db2.gz YEABIVMQICARKJ-YHARCJFQSA-N 1 0 296.458 5.190 50 30 CKEARO C=CCC1([NH2+][C@@H](C)c2ccccc2)CCCCCCC1 ZINC000001249506 570332072 /nfs/dbraw/zinc/33/20/72/570332072.db2.gz GJZMBLUKJQBDML-KRWDZBQOSA-N 1 0 271.448 5.396 50 30 CKEARO CCCCCCCCCC1=[NH+]CCc2c3ccccc3[nH]c21 ZINC000001816936 528122600 /nfs/dbraw/zinc/12/26/00/528122600.db2.gz LQJMWNWGKLDCLN-UHFFFAOYSA-N 1 0 296.458 5.654 50 30 CKEARO CC#CC[N+](C)(C)CCCCCCCCCCCC ZINC000001902257 566971596 /nfs/dbraw/zinc/97/15/96/566971596.db2.gz DSNTZUKCUNCBJS-UHFFFAOYSA-N 1 0 266.493 5.007 50 30 CKEARO CCCCCCCC[NH2+]Cc1ccc(C(C)C)cc1 ZINC000001998620 520037695 /nfs/dbraw/zinc/03/76/95/520037695.db2.gz GFJYNQALVNKHCS-UHFFFAOYSA-N 1 0 261.453 5.260 50 30 CKEARO CCCCCCCCCC[N+](C)(C)Cc1ccccc1 ZINC000002040103 260007967 /nfs/dbraw/zinc/00/79/67/260007967.db2.gz UARILQSOMYIQCM-UHFFFAOYSA-N 1 0 276.488 5.404 50 30 CKEARO CCCCCCCCC1=[NH+]CCc2c3ccccc3[nH]c21 ZINC000002124200 570374540 /nfs/dbraw/zinc/37/45/40/570374540.db2.gz FRWSJEDRXVVAST-UHFFFAOYSA-N 1 0 282.431 5.264 50 30 CKEARO C(=[NH+]/C1CCCCCCCCCCC1)\c1ccccc1 ZINC000002166674 567844877 /nfs/dbraw/zinc/84/48/77/567844877.db2.gz IZTOOMFZMZOORI-LVZFUZTISA-N 1 0 271.448 5.779 50 30 CKEARO C(=[NH+]/[C@@H](Cc1ccccc1)c1ccccc1)\c1ccccc1 ZINC000003091628 566913779 /nfs/dbraw/zinc/91/37/79/566913779.db2.gz WAQPARVQLMVFPO-LXDMNWQESA-N 1 0 285.390 5.090 50 30 CKEARO C(=[NH+]/[C@H](Cc1ccccc1)c1ccccc1)\c1ccccc1 ZINC000003091630 566915323 /nfs/dbraw/zinc/91/53/23/566915323.db2.gz WAQPARVQLMVFPO-KXZIGNATSA-N 1 0 285.390 5.090 50 30 CKEARO C=C(C)CC1([NH2+][C@@H](C)c2ccccc2)CCCCC1 ZINC000003315232 567168541 /nfs/dbraw/zinc/16/85/41/567168541.db2.gz KDQWNNPVCBUWRB-INIZCTEOSA-N 1 0 257.421 5.006 50 30 CKEARO C=C(C)CC1([NH2+][C@H](C)c2ccccc2)CCCCC1 ZINC000003315234 567168384 /nfs/dbraw/zinc/16/83/84/567168384.db2.gz KDQWNNPVCBUWRB-MRXNPFEDSA-N 1 0 257.421 5.006 50 30 CKEARO C=CCC1(CC=C)CCCCCCCCCCC[NH2+]1 ZINC000004094110 169930610 /nfs/dbraw/zinc/93/06/10/169930610.db2.gz NWIASTZNEMQLCN-UHFFFAOYSA-N 1 0 263.469 5.382 50 30 CKEARO Cc1ccc(N/C=[NH+]\c2ccc(C)c(Cl)c2)cc1Cl ZINC000004610415 567058919 /nfs/dbraw/zinc/05/89/19/567058919.db2.gz UORURGKZZCXFJN-UHFFFAOYSA-N 1 0 293.197 5.382 50 30 CKEARO C(=C\c1ccccc1)\C=[NH+]/n1c2ccccc2c2ccccc21 ZINC000004728793 170007359 /nfs/dbraw/zinc/00/73/59/170007359.db2.gz RPDKBAYLZKCNBY-RFKFONHCSA-N 1 0 296.373 5.342 50 30 CKEARO C=CCC1([NH2+][C@H](C)c2ccccc2)CCCCCCC1 ZINC000004908463 170039790 /nfs/dbraw/zinc/03/97/90/170039790.db2.gz GJZMBLUKJQBDML-QGZVFWFLSA-N 1 0 271.448 5.396 50 30 CKEARO Cc1ccc(NC=[NH+]c2ccc(Cl)c(C)c2)cc1Cl ZINC000004984975 170048920 /nfs/dbraw/zinc/04/89/20/170048920.db2.gz WCTCFDXETRSRIQ-UHFFFAOYSA-N 1 0 293.197 5.382 50 30 CKEARO Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1 ZINC000005018282 170056219 /nfs/dbraw/zinc/05/62/19/170056219.db2.gz RCOCMILJXXUEHU-UHFFFAOYSA-N 1 0 277.412 5.090 50 30 CKEARO CC(C)(C)c1cc(-c2cccs2)cc(C(C)(C)C)[s+]1 ZINC000005284242 170082933 /nfs/dbraw/zinc/08/29/33/170082933.db2.gz QSVRTINSAZYMIZ-UHFFFAOYSA-N 1 0 291.505 5.302 50 30 CKEARO Cc1ccc(NC=CC=[NH+]c2ccc(C)cc2C)c(C)c1 ZINC000005337139 170087020 /nfs/dbraw/zinc/08/70/20/170087020.db2.gz BDFYGAYWWNAQCT-YKNXMEGYSA-N 1 0 278.399 5.248 50 30 CKEARO C=C(C)C[C@H]1C=CC[C@@H](CC(=C)C)[N@H+]1Cc1ccccc1 ZINC000005457009 170101030 /nfs/dbraw/zinc/10/10/30/170101030.db2.gz PNNDPZUDECWKOK-UXHICEINSA-N 1 0 281.443 5.118 50 30 CKEARO C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)[N@H+]1Cc1ccccc1 ZINC000005480718 170103607 /nfs/dbraw/zinc/10/36/07/170103607.db2.gz PNNDPZUDECWKOK-PMACEKPBSA-N 1 0 281.443 5.118 50 30 CKEARO C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N@@H+]1Cc1ccccc1 ZINC000005480723 170103532 /nfs/dbraw/zinc/10/35/32/170103532.db2.gz PNNDPZUDECWKOK-WOJBJXKFSA-N 1 0 281.443 5.118 50 30 CKEARO C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)[N@H+]1Cc1ccccc1 ZINC000005480724 170103638 /nfs/dbraw/zinc/10/36/38/170103638.db2.gz PNNDPZUDECWKOK-VQTJNVASSA-N 1 0 281.443 5.118 50 30 CKEARO CCCC[P+](CCCC)(CCCC)CCCC ZINC000006845348 170248170 /nfs/dbraw/zinc/24/81/70/170248170.db2.gz BJQWBACJIAKDTJ-UHFFFAOYSA-N 1 0 259.438 6.204 50 30 in-vitro CKEARO CCCCCCCCCCCCCC[N+](C)(C)C ZINC000006845519 170248077 /nfs/dbraw/zinc/24/80/77/170248077.db2.gz GLFDLEXFOHUASB-UHFFFAOYSA-N 1 0 256.498 5.394 50 30 in-man CKEARO CCCCCCCCCCCCCCCC[N+](C)(C)C ZINC000006846023 170248717 /nfs/dbraw/zinc/24/87/17/170248717.db2.gz RLGQACBPNDBWTB-UHFFFAOYSA-N 1 0 284.552 6.174 50 30 world CKEARO CCCCCCCC/C=C/CCCCCCCC[NH3+] ZINC000008214537 170324731 /nfs/dbraw/zinc/32/47/31/170324731.db2.gz QGLWBTPVKHMVHM-MDZDMXLPSA-N 1 0 267.501 5.983 50 30 in-man CKEARO CCCCCCCCCCCCCCCCCC[NH+](C)C ZINC000008214552 170324751 /nfs/dbraw/zinc/32/47/51/170324751.db2.gz NAPSCFZYZVSQHF-UHFFFAOYSA-N 1 0 297.571 6.810 50 30 in-man CKEARO CCCCCCCCCCCCCCCC[N+](C)(C)CC ZINC000008214605 170324895 /nfs/dbraw/zinc/32/48/95/170324895.db2.gz VCAVAURZPNANDQ-UHFFFAOYSA-N 1 0 298.579 6.564 50 30 in-man CKEARO CCCCCCCCCCCCCC[n+]1ccc(C)cc1 ZINC000008214615 570335123 /nfs/dbraw/zinc/33/51/23/570335123.db2.gz JDKRQGOIZPRQRU-UHFFFAOYSA-N 1 0 290.515 5.984 50 30 in-man CKEARO CCCCCCCCCCCC[NH+]1CCCCCC1 ZINC000014232938 567114417 /nfs/dbraw/zinc/11/44/17/567114417.db2.gz GUSTUIJJPMXTTI-UHFFFAOYSA-N 1 0 267.501 5.783 50 30 CKEARO CC[C@@H](/C=N/C(C)(C)C)[P+](C)(C(C)C)C(C)C ZINC000020840915 171275595 /nfs/dbraw/zinc/27/55/95/171275595.db2.gz XAGVEKQZPZUCHZ-LUYJPIOASA-N 1 0 258.410 5.099 50 30 CKEARO CC[C@H](/C=N/C(C)(C)C)[P+](C)(C(C)C)C(C)C ZINC000020840918 171275697 /nfs/dbraw/zinc/27/56/97/171275697.db2.gz XAGVEKQZPZUCHZ-DSQDWWTGSA-N 1 0 258.410 5.099 50 30 CKEARO CCCCCCCCCCCCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000030727277 260140917 /nfs/dbraw/zinc/14/09/17/260140917.db2.gz YTOPFCCWCSOHFV-KDURUIRLSA-N 1 0 297.527 5.407 50 30 endogenous,in-man CKEARO CCCCCCCCCCCCCCCCCC[NH3+] ZINC000038141453 574414384 /nfs/dbraw/zinc/41/43/84/574414384.db2.gz REYJJPSVUYRZGE-UHFFFAOYSA-N 1 0 269.517 6.207 50 30 endogenous,in-man CKEARO CCCCCCCCCCCCCCCC[NH+](C)C ZINC000038141463 174133932 /nfs/dbraw/zinc/13/39/32/174133932.db2.gz NHLUVTZJQOJKCC-UHFFFAOYSA-N 1 0 269.517 6.029 50 30 CKEARO CCCCCCCC/C=C\CCCCCCCC[NH3+] ZINC000038141469 174133551 /nfs/dbraw/zinc/13/35/51/174133551.db2.gz QGLWBTPVKHMVHM-KTKRTIGZSA-N 1 0 267.501 5.983 50 30 CKEARO CCCCCCCC[N+](C)(C)CCCCCCCC ZINC000038141918 174134422 /nfs/dbraw/zinc/13/44/22/174134422.db2.gz MELGLHXCBHKVJG-UHFFFAOYSA-N 1 0 270.525 5.784 50 30 CKEARO CCCCCCCCCCCCCCCCCCCC[NH3+] ZINC000043335407 175011159 /nfs/dbraw/zinc/01/11/59/175011159.db2.gz BUHXFUSLEBPCEB-UHFFFAOYSA-N 1 0 297.571 6.987 50 30 CKEARO CCCCCCC[NH2+]Cc1cc(Cl)cc(Cl)c1 ZINC000043648987 175085349 /nfs/dbraw/zinc/08/53/49/175085349.db2.gz MGWUEURXLRWRGH-UHFFFAOYSA-N 1 0 274.235 5.053 50 30 CKEARO CCCC[P+](CCCC)(CCCC)CCOC ZINC000044075575 521255735 /nfs/dbraw/zinc/25/57/35/521255735.db2.gz ISLMUNSNHGLMCV-UHFFFAOYSA-N 1 0 261.410 5.051 50 30 CKEARO CCCC[P+](CCCC)(CCCC)Cc1ccccc1 ZINC000050075883 521255229 /nfs/dbraw/zinc/25/52/29/521255229.db2.gz IKNWWJMESJSJDP-UHFFFAOYSA-N 1 0 293.455 6.605 50 30 CKEARO CCCCCCCCCCCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000056871335 567894511 /nfs/dbraw/zinc/89/45/11/567894511.db2.gz YTOPFCCWCSOHFV-RTBURBONSA-N 1 0 297.527 5.407 50 30 endogenous,in-man CKEARO CCCCCCCCCCCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000056871336 567894418 /nfs/dbraw/zinc/89/44/18/567894418.db2.gz YTOPFCCWCSOHFV-OALUTQOASA-N 1 0 297.527 5.407 50 30 endogenous,in-man CKEARO CCCCCCCCCCCCCC[n+]1ccccc1 ZINC000059171283 567896329 /nfs/dbraw/zinc/89/63/29/567896329.db2.gz SIHFYNZIBKOFFK-UHFFFAOYSA-N 1 0 276.488 5.675 50 30 CKEARO CCCCCCCC[NH+](C)CCCCCCCC ZINC000059190297 567896463 /nfs/dbraw/zinc/89/64/63/567896463.db2.gz YJLYANLCNIKXMG-UHFFFAOYSA-N 1 0 255.490 5.639 50 30 CKEARO CCCCCCCCCCCCCCCC[NH2+]C ZINC000059212897 519998547 /nfs/dbraw/zinc/99/85/47/519998547.db2.gz IHFXMTOFDQKABX-UHFFFAOYSA-N 1 0 255.490 5.687 50 30 in-vitro CKEARO CCCCCCCCCCCCCCCC[NH2+]C(C)C ZINC000059298508 567896200 /nfs/dbraw/zinc/89/62/00/567896200.db2.gz KRVYVVWZAYMURR-UHFFFAOYSA-N 1 0 283.544 6.466 50 30 CKEARO CCCCCCCCCCCCOCC[NH+]1CCCC1 ZINC000059608873 520012373 /nfs/dbraw/zinc/01/23/73/520012373.db2.gz ZXQPAHCKMPFMTO-UHFFFAOYSA-N 1 0 283.500 5.020 50 30 CKEARO CCCCCCCCC[NH2+]CCCCCCCCC ZINC000059621411 520027997 /nfs/dbraw/zinc/02/79/97/520027997.db2.gz MFHKEJIIHDNPQE-UHFFFAOYSA-N 1 0 269.517 6.077 50 30 CKEARO CCCCCCCCCCCCCC[NH+]1CCCC1 ZINC000059663522 520004818 /nfs/dbraw/zinc/00/48/18/520004818.db2.gz SKLSMNSZLCSTFH-UHFFFAOYSA-N 1 0 267.501 5.783 50 30 CKEARO CCCCCCCCCCCCCCCC[NH+]1CCCC1 ZINC000059663529 567896850 /nfs/dbraw/zinc/89/68/50/567896850.db2.gz MPMBEUMSDRYLPT-UHFFFAOYSA-N 1 0 295.555 6.564 50 30 CKEARO CCCCCCCCCCCCCC[NH+]1CCCCCC1 ZINC000059663551 567218872 /nfs/dbraw/zinc/21/88/72/567218872.db2.gz BQXPHNBRYRKYPE-UHFFFAOYSA-N 1 0 295.555 6.564 50 30 CKEARO CCCCCCCCCCCCCCCCCC[NH2+]C ZINC000059718271 567896859 /nfs/dbraw/zinc/89/68/59/567896859.db2.gz SZEGKVHRCLBFKJ-UHFFFAOYSA-N 1 0 283.544 6.467 50 30 CKEARO CCCCCCCCCCCC[NH2+]Cc1ccccc1 ZINC000059826375 567896815 /nfs/dbraw/zinc/89/68/15/567896815.db2.gz TWOFDIYIPNBWBG-UHFFFAOYSA-N 1 0 275.480 5.697 50 30 CKEARO CCCCCCCCCC[NH2+]CCCCCCCCCC ZINC000059848043 567896731 /nfs/dbraw/zinc/89/67/31/567896731.db2.gz GMTCPFCMAHMEMT-UHFFFAOYSA-N 1 0 297.571 6.857 50 30 CKEARO CCCCCCCCCCCCCCCCC[C@@H](C)[NH3+] ZINC000060138535 567896613 /nfs/dbraw/zinc/89/66/13/567896613.db2.gz CRTBHHWJNLQHEB-LJQANCHMSA-N 1 0 283.544 6.595 50 30 CKEARO CCCCCCCCCCCCCCCCC[C@H](C)[NH3+] ZINC000060138539 567896843 /nfs/dbraw/zinc/89/68/43/567896843.db2.gz CRTBHHWJNLQHEB-IBGZPJMESA-N 1 0 283.544 6.595 50 30 CKEARO CCCCCCCCCCCCCCCCC[NH3+] ZINC000060138585 567896628 /nfs/dbraw/zinc/89/66/28/567896628.db2.gz KAJZYANLDWUIES-UHFFFAOYSA-N 1 0 255.490 5.817 50 30 CKEARO CCCC[P+](C)(C)C12CC3CC(CC(C3)C1)C2 ZINC000071782948 264256099 /nfs/dbraw/zinc/25/60/99/264256099.db2.gz DLIWXOBKAUZRHQ-UHFFFAOYSA-N 1 0 253.390 5.033 50 30 CKEARO Cc1ccc([S@@+](/C=C/C(F)(F)F)c2ccccc2)cc1 ZINC000072194271 567902403 /nfs/dbraw/zinc/90/24/03/567902403.db2.gz WSYVDYFLCAHAHH-YVNCXZRQSA-N 1 0 295.349 5.107 50 30 CKEARO Cc1ccc([S@+](/C=C/C(F)(F)F)c2ccccc2)cc1 ZINC000072194272 526090557 /nfs/dbraw/zinc/09/05/57/526090557.db2.gz WSYVDYFLCAHAHH-SGWGQVFISA-N 1 0 295.349 5.107 50 30 CKEARO C(=[NH+]/C1CCCCC1)\c1c2ccccc2cc2ccccc21 ZINC000075279971 566956892 /nfs/dbraw/zinc/95/68/92/566956892.db2.gz ZBSLFLZFMBORBZ-PXLXIMEGSA-N 1 0 287.406 5.745 50 30 CKEARO CCCCCCCCCCCC[NH+]1CCCCC1 ZINC000085774798 520007042 /nfs/dbraw/zinc/00/70/42/520007042.db2.gz BHDDSIBLLZQKRF-UHFFFAOYSA-N 1 0 253.474 5.393 50 30 CKEARO CCCCCCCCCC[NH2+]CCCCCCCC ZINC000095811685 185028705 /nfs/dbraw/zinc/02/87/05/185028705.db2.gz UBBUHNHUKKIQAW-UHFFFAOYSA-N 1 0 269.517 6.077 50 30 CKEARO CCCCCCCc1ccc(-c2cc(F)cc([N+]#N)c2)nc1 ZINC000096022422 185066506 /nfs/dbraw/zinc/06/65/06/185066506.db2.gz QRSFAKMKCVSDFO-UHFFFAOYSA-N 1 0 298.385 5.885 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(Cl)cc1Cl ZINC000097941732 528134475 /nfs/dbraw/zinc/13/44/75/528134475.db2.gz NJFPHNAIJZTVIB-UHFFFAOYSA-N 1 0 274.235 5.053 50 30 CKEARO CCCCCCCCCn1ccc2c1cccc2C[NH2+]C ZINC000097972912 528127170 /nfs/dbraw/zinc/12/71/70/528127170.db2.gz HMTOFXHORSXIKF-UHFFFAOYSA-N 1 0 286.463 5.111 50 30 CKEARO [NH3+]CCCCCCCCCCCCCCCCS ZINC000098050695 567911319 /nfs/dbraw/zinc/91/13/19/567911319.db2.gz KHKPWLATYZRQCI-UHFFFAOYSA-N 1 0 273.530 5.336 50 30 CKEARO CCCCCCCCCCCCCCCCCCC[NH3+] ZINC000100009009 567911732 /nfs/dbraw/zinc/91/17/32/567911732.db2.gz INAMEDPXUAWNKL-UHFFFAOYSA-N 1 0 283.544 6.597 50 30 CKEARO CCCCCCCCCCCCCCCC[NH2+]CCC#N ZINC000100016098 567911818 /nfs/dbraw/zinc/91/18/18/567911818.db2.gz HURZPRHLIMBWPK-UHFFFAOYSA-N 1 0 294.527 5.971 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000100027080 520058588 /nfs/dbraw/zinc/05/85/88/520058588.db2.gz AZBDYDBNRSXDQM-UHFFFAOYSA-N 1 0 281.443 5.414 50 30 CKEARO CCCCCCCC[NH2+]Cc1c(OC)ccc2ccccc21 ZINC000100048927 520034874 /nfs/dbraw/zinc/03/48/74/520034874.db2.gz ISNUKQAIXAFSEQ-UHFFFAOYSA-N 1 0 299.458 5.299 50 30 CKEARO CCCCCCC[NH2+]Cc1c(OCC)ccc2ccccc21 ZINC000100126245 185706448 /nfs/dbraw/zinc/70/64/48/185706448.db2.gz YQXXSYBRDGIANH-UHFFFAOYSA-N 1 0 299.458 5.299 50 30 CKEARO CCCCCCCCCCCC[NH2+]C(C)(C)/C(C)=N\O ZINC000100167265 567912437 /nfs/dbraw/zinc/91/24/37/567912437.db2.gz TUMAQAVODJYVEA-MNDPQUGUSA-N 1 0 284.488 5.126 50 30 CKEARO CCCCCCCCCCCCSC(=[NH2+])NC1CC1 ZINC000100167407 567912387 /nfs/dbraw/zinc/91/23/87/567912387.db2.gz YRHNUSNXHLOUER-UHFFFAOYSA-N 1 0 284.513 5.118 50 30 CKEARO CCCCCCCC[NH+](CCO)CCCCCCCC ZINC000100312978 566917697 /nfs/dbraw/zinc/91/76/97/566917697.db2.gz BIFHTUIYFKXCAU-UHFFFAOYSA-N 1 0 285.516 5.002 50 30 CKEARO C=CCNC(=[NH2+])SCCCCCCCCCCCC ZINC000100651689 567913603 /nfs/dbraw/zinc/91/36/03/567913603.db2.gz NGRLQFNTQVKZMG-UHFFFAOYSA-N 1 0 284.513 5.141 50 30 CKEARO CCCCCCCCCCCCCC[NH2+]CCOCC ZINC000100684721 567913734 /nfs/dbraw/zinc/91/37/34/567913734.db2.gz KAPVCJASEFNWID-UHFFFAOYSA-N 1 0 285.516 5.314 50 30 CKEARO CCCCCCCCCCCCCCC[n+]1ccn(C)c1 ZINC000100700073 528123981 /nfs/dbraw/zinc/12/39/81/528123981.db2.gz XVZPIYOBHWAGLE-UHFFFAOYSA-N 1 0 293.519 5.404 50 30 CKEARO C=CC[N+](CC)(CC)CCCCCCCCCCCC ZINC000100897904 567939352 /nfs/dbraw/zinc/93/93/52/567939352.db2.gz QEQIXFUGTAYQSZ-UHFFFAOYSA-N 1 0 282.536 5.950 50 30 CKEARO CCCCCCCCCCCCCCCC[NH2+]CCN ZINC000101172765 567914710 /nfs/dbraw/zinc/91/47/10/567914710.db2.gz SLEYAGWXAGXUAS-UHFFFAOYSA-N 1 0 284.532 5.016 50 30 CKEARO CCCCCCCCCCCCCCCCN1C=[NH+]CC1 ZINC000101172861 519998001 /nfs/dbraw/zinc/99/80/01/519998001.db2.gz PZZTXFQKPVYXFN-UHFFFAOYSA-N 1 0 294.527 5.812 50 30 CKEARO CCCCCCCC[NH2+]Cc1ccc(OCC)c(Cl)c1 ZINC000102553700 567915235 /nfs/dbraw/zinc/91/52/35/567915235.db2.gz VUJDTFUVQFICHX-UHFFFAOYSA-N 1 0 297.870 5.189 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(-c2ccc(F)cc2)o1 ZINC000102561058 567915284 /nfs/dbraw/zinc/91/52/84/567915284.db2.gz QYUHUANXTRAVRI-UHFFFAOYSA-N 1 0 289.394 5.146 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(-c2ccccc2F)o1 ZINC000102561091 185781804 /nfs/dbraw/zinc/78/18/04/185781804.db2.gz PKAJFSWZWBGQGD-UHFFFAOYSA-N 1 0 289.394 5.146 50 30 CKEARO CCCCCCCC[NH2+]Cc1ccc(Cl)c(Cl)c1 ZINC000102561679 520037852 /nfs/dbraw/zinc/03/78/52/520037852.db2.gz YBYSJZKKNIPDGL-UHFFFAOYSA-N 1 0 288.262 5.444 50 30 CKEARO CCCCCCCC[NH2+]Cc1cccc(Cl)c1Cl ZINC000102561683 520037953 /nfs/dbraw/zinc/03/79/53/520037953.db2.gz FFOBOWIMVHCBTO-UHFFFAOYSA-N 1 0 288.262 5.444 50 30 CKEARO CCCCCCCC[NH2+]Cc1ccccc1C(F)(F)F ZINC000102561740 567937748 /nfs/dbraw/zinc/93/77/48/567937748.db2.gz JHNBGILVYJHKAT-UHFFFAOYSA-N 1 0 287.369 5.156 50 30 CKEARO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OCC ZINC000102561813 567915241 /nfs/dbraw/zinc/91/52/41/567915241.db2.gz URSDOFFFURMVRS-UHFFFAOYSA-N 1 0 297.870 5.189 50 30 CKEARO CCCCCCCC[NH2+]Cc1c(Cl)cccc1Cl ZINC000102562044 567915368 /nfs/dbraw/zinc/91/53/68/567915368.db2.gz PMNBJXITQKQBJQ-UHFFFAOYSA-N 1 0 288.262 5.444 50 30 CKEARO CCCCCCCC[NH2+]Cc1ccc(Cl)cc1Cl ZINC000102562047 567915248 /nfs/dbraw/zinc/91/52/48/567915248.db2.gz XJOBHWGDDNURDI-UHFFFAOYSA-N 1 0 288.262 5.444 50 30 CKEARO CCCCCCCC[NH2+]Cc1cccc2ccccc21 ZINC000102562120 520037552 /nfs/dbraw/zinc/03/75/52/520037552.db2.gz QNWLVGXRHVKZLD-UHFFFAOYSA-N 1 0 269.432 5.290 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(Cl)c(Cl)c1 ZINC000102565135 567915280 /nfs/dbraw/zinc/91/52/80/567915280.db2.gz UFMBJZDVPLNEPY-UHFFFAOYSA-N 1 0 274.235 5.053 50 30 CKEARO CCCCCCC[NH2+]Cc1cccc(Cl)c1Cl ZINC000102565137 567915252 /nfs/dbraw/zinc/91/52/52/567915252.db2.gz QBRJXKQMWADIJS-UHFFFAOYSA-N 1 0 274.235 5.053 50 30 CKEARO CCCCCCC[NH2+]Cc1c(Cl)cccc1Cl ZINC000102568306 520054976 /nfs/dbraw/zinc/05/49/76/520054976.db2.gz UNVSAGRXPWZZCS-UHFFFAOYSA-N 1 0 274.235 5.053 50 30 CKEARO CCCCCCCC[NH2+]Cc1cn(CC)c2ccccc12 ZINC000103577328 567915530 /nfs/dbraw/zinc/91/55/30/567915530.db2.gz LWXGKSWYODKLNA-UHFFFAOYSA-N 1 0 286.463 5.111 50 30 CKEARO CCCCCCC[NH2+]Cc1cn(C(C)C)c2ccccc12 ZINC000103577703 567915647 /nfs/dbraw/zinc/91/56/47/567915647.db2.gz ZKTKMRZQXJPPLM-UHFFFAOYSA-N 1 0 286.463 5.282 50 30 CKEARO CCCCCCC[NH2+]Cc1cn(CCC)c2ccccc12 ZINC000103577768 520057205 /nfs/dbraw/zinc/05/72/05/520057205.db2.gz ATKVJDBBQHRSHZ-UHFFFAOYSA-N 1 0 286.463 5.111 50 30 CKEARO CCCCCCC[NH2+][C@@H](C)c1ccc(Br)cc1 ZINC000103985413 567915747 /nfs/dbraw/zinc/91/57/47/567915747.db2.gz DIVNEABEPNDXJM-ZDUSSCGKSA-N 1 0 298.268 5.070 50 30 CKEARO CCCCCCC[NH2+][C@H](C)c1ccc(Br)cc1 ZINC000103985416 185875229 /nfs/dbraw/zinc/87/52/29/185875229.db2.gz DIVNEABEPNDXJM-CYBMUJFWSA-N 1 0 298.268 5.070 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(OCCC)c(Cl)c1 ZINC000104464283 567917077 /nfs/dbraw/zinc/91/70/77/567917077.db2.gz NRPORYPAGFIERO-UHFFFAOYSA-N 1 0 297.870 5.189 50 30 CKEARO CCCCCCC[NH2+]Cc1cc(Cl)ccc1OCCC ZINC000104465983 567916916 /nfs/dbraw/zinc/91/69/16/567916916.db2.gz DTCLWJOSQVSZBX-UHFFFAOYSA-N 1 0 297.870 5.189 50 30 CKEARO CCCCCCCC[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000105342731 567938591 /nfs/dbraw/zinc/93/85/91/567938591.db2.gz HDLUNZPYCVVOJG-UHFFFAOYSA-N 1 0 295.470 5.804 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(-c2ccccc2)o1 ZINC000105343682 567916933 /nfs/dbraw/zinc/91/69/33/567916933.db2.gz SEUWIDGMOFNOJH-UHFFFAOYSA-N 1 0 271.404 5.007 50 30 CKEARO CCCCCCCC[NH2+]Cc1ccc(-c2ccccc2)o1 ZINC000105343729 567917041 /nfs/dbraw/zinc/91/70/41/567917041.db2.gz ZWEOFGWJUVNORA-UHFFFAOYSA-N 1 0 285.431 5.397 50 30 CKEARO CCCCCCC[NH2+]Cc1ccc(OC(C)C)c(Cl)c1 ZINC000106967279 567917194 /nfs/dbraw/zinc/91/71/94/567917194.db2.gz ARWJSJQBPHQBOS-UHFFFAOYSA-N 1 0 297.870 5.187 50 30 CKEARO CCCCCCC[NH2+]Cc1cc(Cl)ccc1OC(C)C ZINC000106968569 567917166 /nfs/dbraw/zinc/91/71/66/567917166.db2.gz NOJJBOBAEKYUFL-UHFFFAOYSA-N 1 0 297.870 5.187 50 30 CKEARO CCCCCCCCCCn1c(C)cc(=[NH2+])c2ccccc21 ZINC000136609515 570381641 /nfs/dbraw/zinc/38/16/41/570381641.db2.gz GMYGVHWXEMTGNV-UHFFFAOYSA-N 1 0 298.474 5.570 50 30 CKEARO C(=N\C1CCCCC1)\c1ccc(/C=[NH+]\C2CCCCC2)cc1 ZINC000230208003 567160469 /nfs/dbraw/zinc/16/04/69/567160469.db2.gz YEABIVMQICARKJ-BMJUYKDLSA-N 1 0 296.458 5.190 50 30 CKEARO C(=N/C1CCCCC1)\c1ccc(/C=[NH+]\C2CCCCC2)cc1 ZINC000230208006 567160264 /nfs/dbraw/zinc/16/02/64/567160264.db2.gz YEABIVMQICARKJ-KBNZVFGVSA-N 1 0 296.458 5.190 50 30 CKEARO C(=[NH+]\C1CCCCC1)\c1c2ccccc2cc2ccccc21 ZINC000230224786 567160763 /nfs/dbraw/zinc/16/07/63/567160763.db2.gz ZBSLFLZFMBORBZ-JCMHNJIXSA-N 1 0 287.406 5.745 50 30 CKEARO CN1c2ccccc2S/C1=C\C=C\C=Nc1ccccc1 ZINC000367895555 567866440 /nfs/dbraw/zinc/86/64/40/567866440.db2.gz DKMANWQLBCVQRU-YSDOIYMZSA-N 1 0 292.407 5.029 50 30 CKEARO