smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@]1([NH2+]C1CCCCC1)O2 ZINC000055443997 214324502 /nfs/dbraw/zinc/32/45/02/214324502.db2.gz IDGGQSCDTZNZLD-IBGZPJMESA-N 1 0 328.412 4.563 50 5 EJBARO CCCC[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 ZINC000020264145 202036559 /nfs/dbraw/zinc/03/65/59/202036559.db2.gz AEZLHBYVACCVRX-UHFFFAOYSA-N 1 0 346.926 4.618 50 5 EJBARO O=[N+]([O-])c1ccc(C[NH2+]C2(c3ccc(Cl)cc3)CCCC2)cc1 ZINC000072097189 216007494 /nfs/dbraw/zinc/00/74/94/216007494.db2.gz NUQLMAFJXPAVEX-UHFFFAOYSA-N 1 0 330.815 4.807 50 5 EJBARO CC[N@H+](Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)Cc1ccccc1 ZINC000004985822 210349613 /nfs/dbraw/zinc/34/96/13/210349613.db2.gz LEFZHNZNCQWAOQ-UHFFFAOYSA-N 1 0 336.391 4.877 50 5 EJBARO C[C@@H]1[C@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471818 212378074 /nfs/dbraw/zinc/37/80/74/212378074.db2.gz TWQLIIWDBXNQRR-UZUQRXQVSA-N 1 0 330.475 4.662 50 5 EJBARO O=[N+]([O-])c1ccc(C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)cc1 ZINC000019720760 212058303 /nfs/dbraw/zinc/05/83/03/212058303.db2.gz XOXFTTZLYIITQI-NRFANRHFSA-N 1 0 332.403 4.668 50 5 EJBARO Cn1c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C[NH+]1CCCCC1 ZINC000004123274 210126544 /nfs/dbraw/zinc/12/65/44/210126544.db2.gz NLCRJYLQKFVYDY-UHFFFAOYSA-N 1 0 349.434 4.739 50 5 EJBARO C[C@@H]1CCC[C@H]([NH2+][C@@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)C1 ZINC000005032081 210368670 /nfs/dbraw/zinc/36/86/70/210368670.db2.gz CMNZFXFFEKYCDQ-FHSNZYRGSA-N 1 0 327.428 4.622 50 5 EJBARO C[N+]1([C@@H]2CCCSc3ccccc32)CCN(c2ccccc2)CC1 ZINC000000347389 563287912 /nfs/dbraw/zinc/28/79/12/563287912.db2.gz FATORMISDFPZFV-HXUWFJFHSA-N 1 0 339.528 4.580 50 5 EJBARO COc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000000429746 563999085 /nfs/dbraw/zinc/99/90/85/563999085.db2.gz UOHKZUBKZXVJOA-UHFFFAOYSA-N 1 0 349.390 4.774 50 5 EJBARO Cc1ccc(Sc2ccc(C[NH+]3CCCC3)cc2[N+](=O)[O-])cc1 ZINC000001406219 564065209 /nfs/dbraw/zinc/06/52/09/564065209.db2.gz DKEZYKPYNGDETM-UHFFFAOYSA-N 1 0 328.437 4.650 50 5 EJBARO O=[N+]([O-])c1ccccc1C[NH2+][C@H](Cc1ccccc1)c1ccccc1 ZINC000023634182 201372773 /nfs/dbraw/zinc/37/27/73/201372773.db2.gz TXXPHWMGKXGHGL-HXUWFJFHSA-N 1 0 332.403 4.668 50 5 EJBARO O=[N+]([O-])c1cccc(C[NH2+][C@H](Cc2ccccc2)c2ccccc2)c1 ZINC000019720511 212057450 /nfs/dbraw/zinc/05/74/50/212057450.db2.gz RJWHELKYTYPFJZ-OAQYLSRUSA-N 1 0 332.403 4.668 50 5 EJBARO CN1CCC[N@H+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019634085 212052963 /nfs/dbraw/zinc/05/29/63/212052963.db2.gz BOVTVVASZNPZCF-UHFFFAOYSA-N 1 0 328.459 4.722 50 5 EJBARO CCOC(=O)[C@H]1CCCC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987349 563517816 /nfs/dbraw/zinc/51/78/16/563517816.db2.gz ZDIZOZCYVOUPAU-JOCHJYFZSA-N 1 0 347.458 4.911 50 5 EJBARO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H]2Cc2ccccc2Cl)cs1 ZINC000084502443 564068334 /nfs/dbraw/zinc/06/83/34/564068334.db2.gz RHFABOQKNRUPDE-AWEZNQCLSA-N 1 0 336.844 4.517 50 5 EJBARO CCOC(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000004015364 210100775 /nfs/dbraw/zinc/10/07/75/210100775.db2.gz AZGLTYFDKZEJGU-UHFFFAOYSA-N 1 0 342.398 4.730 50 5 EJBARO CCCC[N+](C)(CCCC)C[C@H](O)COc1ccc2ccccc2c1 ZINC000002665519 205628215 /nfs/dbraw/zinc/62/82/15/205628215.db2.gz QEDZLEPMSZWYJM-NRFANRHFSA-N 1 0 344.519 4.626 50 5 EJBARO O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C1CCCCCC1 ZINC000005032176 210368749 /nfs/dbraw/zinc/36/87/49/210368749.db2.gz BKOUAMVADYSSTN-GOSISDBHSA-N 1 0 327.428 4.766 50 5 EJBARO CCOC(=O)[C@@H]1CCCC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987345 563517896 /nfs/dbraw/zinc/51/78/96/563517896.db2.gz ZDIZOZCYVOUPAU-QFIPXVFZSA-N 1 0 347.458 4.911 50 5 EJBARO CC[N+]1(C)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1 ZINC000000520946 564020978 /nfs/dbraw/zinc/02/09/78/564020978.db2.gz OUFBUYWQNZNBRN-UHFFFAOYSA-N 1 0 338.496 4.549 50 5 EJBARO C[C@@H](Cc1ccccc1)[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000025158223 564053631 /nfs/dbraw/zinc/05/36/31/564053631.db2.gz OYISQWIGECEWSC-HNNXBMFYSA-N 1 0 336.391 4.576 50 5 EJBARO CCN1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019634505 212053083 /nfs/dbraw/zinc/05/30/83/212053083.db2.gz MZYWKOAWFPYMTA-UHFFFAOYSA-N 1 0 328.459 4.722 50 5 EJBARO CC[NH+](CC)Cc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C ZINC000005073482 210385445 /nfs/dbraw/zinc/38/54/45/210385445.db2.gz KCPLATLULSLMSK-UHFFFAOYSA-N 1 0 337.423 4.595 50 5 EJBARO [NH2+]=C(c1cccc([N+](=O)[O-])c1)N(C1CCCCC1)C1CCCCC1 ZINC000075280084 564081488 /nfs/dbraw/zinc/08/14/88/564081488.db2.gz FSHZXVMXUZINLY-UHFFFAOYSA-N 1 0 329.444 4.888 50 5 EJBARO CCCC[N+](C)(CCCC)C[C@@H](O)COc1ccc2ccccc2c1 ZINC000002665520 564125020 /nfs/dbraw/zinc/12/50/20/564125020.db2.gz QEDZLEPMSZWYJM-OAQYLSRUSA-N 1 0 344.519 4.626 50 5 EJBARO O=[N+]([O-])c1ccc(C[NH2+][C@H](Cc2ccccc2)c2ccccc2)cc1 ZINC000019720761 212058495 /nfs/dbraw/zinc/05/84/95/212058495.db2.gz XOXFTTZLYIITQI-OAQYLSRUSA-N 1 0 332.403 4.668 50 5 EJBARO O=[N+]([O-])c1ccc(C2C(=S)Sc3c4ccccc4cc[n+]32)cc1 ZINC000071767288 563983071 /nfs/dbraw/zinc/98/30/71/563983071.db2.gz AGMZPFVKRIDDHT-UHFFFAOYSA-O 1 0 339.421 4.504 50 5 EJBARO C[C@@H]1CCC[C@H]([NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)C1 ZINC000248079633 563995151 /nfs/dbraw/zinc/99/51/51/563995151.db2.gz CMNZFXFFEKYCDQ-VBHSOAQHSA-N 1 0 327.428 4.622 50 5 EJBARO O=[N+]([O-])c1cc(C[NH+]2CCC(c3cc4ccccc4[nH]3)CC2)cs1 ZINC000058356194 564158840 /nfs/dbraw/zinc/15/88/40/564158840.db2.gz FANYXAQBSSRBEW-UHFFFAOYSA-N 1 0 341.436 4.517 50 5 EJBARO C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)C1 ZINC000005032086 563993870 /nfs/dbraw/zinc/99/38/70/563993870.db2.gz CMNZFXFFEKYCDQ-SNUQEOBHSA-N 1 0 327.428 4.622 50 5 EJBARO O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1([NH2+]C1CCCCC1)O2 ZINC000055443998 214324690 /nfs/dbraw/zinc/32/46/90/214324690.db2.gz IDGGQSCDTZNZLD-LJQANCHMSA-N 1 0 328.412 4.563 50 5 EJBARO Cc1ccsc1C[NH2+]Cc1ccc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000084257553 564067558 /nfs/dbraw/zinc/06/75/58/564067558.db2.gz HSQPCLGTZVONKA-UHFFFAOYSA-N 1 0 344.461 4.983 50 5 EJBARO CCNc1cc2oc3c/c(=[NH+]\CC)c4ccccc4c-3nc2cc1C ZINC000004272043 210156503 /nfs/dbraw/zinc/15/65/03/210156503.db2.gz UIFOTNODQJSLTF-HAVVHWLPSA-N 1 0 331.419 4.747 50 5 EJBARO O=[N+]([O-])c1ccc(C[N@H+](CCc2ccccc2)Cc2ccccc2)cc1 ZINC000019632845 202015101 /nfs/dbraw/zinc/01/51/01/202015101.db2.gz JTJQIZFGHCUMRE-UHFFFAOYSA-N 1 0 346.430 4.840 50 5 EJBARO O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+]C1CCCCCC1 ZINC000005032181 210368587 /nfs/dbraw/zinc/36/85/87/210368587.db2.gz BKOUAMVADYSSTN-SFHVURJKSA-N 1 0 327.428 4.766 50 5 EJBARO Cc1cc(NCCNc2ccccc2)c2ccc3ccccc3c2[nH+]1 ZINC000005796824 564052208 /nfs/dbraw/zinc/05/22/08/564052208.db2.gz SEIZLVYTZCMYKC-UHFFFAOYSA-N 1 0 327.431 4.642 50 5 EJBARO C[C@@H]1[C@@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471814 212378049 /nfs/dbraw/zinc/37/80/49/212378049.db2.gz TWQLIIWDBXNQRR-HXOBKFHXSA-N 1 0 330.475 4.662 50 5 EJBARO C[C@H]1[C@@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471816 212378442 /nfs/dbraw/zinc/37/84/42/212378442.db2.gz TWQLIIWDBXNQRR-SBUREZEXSA-N 1 0 330.475 4.662 50 5 EJBARO C[N+]1(C)CCC([C@@H]2c3ccsc3SCc3ccccc32)CC1 ZINC000000347722 563288359 /nfs/dbraw/zinc/28/83/59/563288359.db2.gz KCYLAVGBMJDDRN-SFHVURJKSA-N 1 0 330.542 4.972 50 5 EJBARO CC(C)=CCCCCCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004980841 563993592 /nfs/dbraw/zinc/99/35/92/563993592.db2.gz QGOHQPYKOZVJTR-UHFFFAOYSA-N 1 0 345.487 4.634 50 5 EJBARO C[C@H](Cc1ccccc1)[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000025158229 564053616 /nfs/dbraw/zinc/05/36/16/564053616.db2.gz OYISQWIGECEWSC-OAHLLOKOSA-N 1 0 336.391 4.576 50 5 EJBARO CC1=CC[C@H]2CO[C@@H](C[N+]3(Cc4ccccc4)CCCCC3)[C@@H]1C2 ZINC000001322689 564063184 /nfs/dbraw/zinc/06/31/84/564063184.db2.gz ULQYYPQXTLRTOA-VSKRKVRLSA-N 1 0 326.504 4.559 50 5 biogenic EJBARO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@H]2Cc2ccccc2Cl)cs1 ZINC000064249710 564085646 /nfs/dbraw/zinc/08/56/46/564085646.db2.gz RHFABOQKNRUPDE-CQSZACIVSA-N 1 0 336.844 4.517 50 5 EJBARO O=[N+]([O-])c1ccccc1C[NH2+]C1(c2ccc(Cl)cc2)CCCC1 ZINC000058329857 564158644 /nfs/dbraw/zinc/15/86/44/564158644.db2.gz PXPAHHDDNFYHFK-UHFFFAOYSA-N 1 0 330.815 4.807 50 5 EJBARO CC1=CC[C@H]2CO[C@H](C[N+]3(Cc4ccccc4)CCCCC3)[C@@H]1C2 ZINC000002116379 209820460 /nfs/dbraw/zinc/82/04/60/209820460.db2.gz ULQYYPQXTLRTOA-YPAWHYETSA-N 1 0 326.504 4.559 50 5 biogenic EJBARO O=[N+]([O-])c1cc(C[NH+]2CCCC2)ccc1Sc1ccc(Cl)cc1 ZINC000001406212 201506647 /nfs/dbraw/zinc/50/66/47/201506647.db2.gz RTVDPQBHFPOHDW-UHFFFAOYSA-N 1 0 348.855 4.995 50 5 EJBARO O=[N+]([O-])c1ccccc1C[NH2+][C@@H](Cc1ccccc1)c1ccccc1 ZINC000023634181 563988085 /nfs/dbraw/zinc/98/80/85/563988085.db2.gz TXXPHWMGKXGHGL-FQEVSTJZSA-N 1 0 332.403 4.668 50 5 EJBARO CC[NH+]1CCN(Cc2c3ccccc3c(Cl)c3ccccc32)CC1 ZINC000019634837 202015407 /nfs/dbraw/zinc/01/54/07/202015407.db2.gz RRAUFWWBPNNBHI-UHFFFAOYSA-N 1 0 338.882 4.784 50 5 EJBARO O=[N+]([O-])c1cccc(C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)c1 ZINC000019720510 212056915 /nfs/dbraw/zinc/05/69/15/212056915.db2.gz RJWHELKYTYPFJZ-NRFANRHFSA-N 1 0 332.403 4.668 50 5 EJBARO Cc1cc(CSc2nc3ccccc3c3nc4ccccc4n32)no1 ZINC000005165351 563998042 /nfs/dbraw/zinc/99/80/42/563998042.db2.gz LWKPZZCBSAMNQW-UHFFFAOYSA-N 1 0 346.415 4.624 50 5 EJBARO C[N@H+](Cc1ccc(F)cc1)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000057553162 564154929 /nfs/dbraw/zinc/15/49/29/564154929.db2.gz GPWSGGWYYHQEEY-UHFFFAOYSA-N 1 0 347.389 4.717 50 5 EJBARO C[C@H]1[C@H]2CCC[N@@H+]2CCN1Cc1c2ccccc2cc2ccccc21 ZINC000023471821 212378868 /nfs/dbraw/zinc/37/88/68/212378868.db2.gz TWQLIIWDBXNQRR-GAJHUEQPSA-N 1 0 330.475 4.662 50 5 EJBARO Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC[NH+]1CCCCC1 ZINC000005050793 210375741 /nfs/dbraw/zinc/37/57/41/210375741.db2.gz BULHXDAQKZBCHX-UHFFFAOYSA-N 1 0 344.462 4.532 50 5 EJBARO C[N+]1([C@H]2CCCSc3ccccc32)CCN(c2ccccc2)CC1 ZINC000000347388 563287963 /nfs/dbraw/zinc/28/79/63/563287963.db2.gz FATORMISDFPZFV-FQEVSTJZSA-N 1 0 339.528 4.580 50 5 EJBARO O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000000279380 563990071 /nfs/dbraw/zinc/99/00/71/563990071.db2.gz NHHIFUHRKMGBQL-UXBLZVDNSA-N 1 0 336.435 4.563 50 5 EJBARO C[C@@H]1CCC[C@@H]([NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)C1 ZINC000248079639 563995147 /nfs/dbraw/zinc/99/51/47/563995147.db2.gz CMNZFXFFEKYCDQ-VFVRVIDISA-N 1 0 327.428 4.622 50 5 EJBARO C[N+]1(C)CCC([C@H]2c3ccsc3SCc3ccccc32)CC1 ZINC000000347724 563288377 /nfs/dbraw/zinc/28/83/77/563288377.db2.gz KCYLAVGBMJDDRN-GOSISDBHSA-N 1 0 330.542 4.972 50 5 EJBARO CCN(CC)c1ccc2cc3ccc(N)cc3[n+](-c3ccccc3)c2c1 ZINC000016678677 564074472 /nfs/dbraw/zinc/07/44/72/564074472.db2.gz DSSZQJOCFHMMHL-UHFFFAOYSA-O 1 0 342.466 4.698 50 5 EJBARO O=[N+]([O-])c1ccccc1/C=C/C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000004985430 210349177 /nfs/dbraw/zinc/34/91/77/210349177.db2.gz DBLYOLDMIPAFHM-HWKANZROSA-N 1 0 338.382 4.536 50 5 EJBARO CC(C)[N@H+](Cc1ccccc1)Cc1ccc([N+](=O)[O-])c2cccnc12 ZINC000012768418 564068409 /nfs/dbraw/zinc/06/84/09/564068409.db2.gz MDKFNRNFBHAFAH-UHFFFAOYSA-N 1 0 335.407 4.554 50 5 EJBARO [NH2+]=C1c2ccccc2Oc2ccccc2N=C1c1ccccc1[N+](=O)[O-] ZINC000075280048 564081489 /nfs/dbraw/zinc/08/14/89/564081489.db2.gz NSSMBXNFWJYSPW-UHFFFAOYSA-N 1 0 343.342 4.889 50 5 EJBARO