Drug ID:   | NPD9701 |
Drug Name:   | L-698544 |
Molecular Formula:   | C9H7ClN2O3 |
Canonical SMILES:   | O=N(=O)C1Cc2ccc(cc2N=C1O)Cl |
Standard InCHI:   | InChI=1S/C9H7ClN2O3/c10-6-2-1-5-3-8(12(14)15)9(13)11-7(5)4-6/h1-2,4,8H,3H2,(H,11,13) |
Standard InCHIKey:   | JXGOSNKBNBJAGV-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.7385 | NPC205652 |
Intermediate Similarity | 0.7313 | NPC317564 |
Intermediate Similarity | 0.7273 | NPC159589 |
Intermediate Similarity | 0.72 | NPC471310 |
Intermediate Similarity | 0.7063 | NPC178681 |
Remote Similarity | 0.6992 | NPC470550 |
Remote Similarity | 0.6967 | NPC476483 |
Remote Similarity | 0.6942 | NPC226438 |
Remote Similarity | 0.6774 | NPC303045 |
Remote Similarity | 0.6774 | NPC161972 |
Remote Similarity | 0.6741 | NPC471318 |
Remote Similarity | 0.6721 | NPC78154 |
Remote Similarity | 0.6667 | NPC311242 |
Remote Similarity | 0.6642 | NPC147957 |
Remote Similarity | 0.6573 | NPC325013 |
Remote Similarity | 0.6554 | NPC313352 |
Remote Similarity | 0.6552 | NPC259098 |
Remote Similarity | 0.6552 | NPC197680 |
Remote Similarity | 0.6458 | NPC474926 |
Remote Similarity | 0.6434 | NPC323726 |
Remote Similarity | 0.6395 | NPC226662 |
Remote Similarity | 0.6389 | NPC317758 |
Remote Similarity | 0.6387 | NPC477890 |
Remote Similarity | 0.6371 | NPC470877 |
Remote Similarity | 0.6351 | NPC316746 |
Remote Similarity | 0.6343 | NPC37584 |
Remote Similarity | 0.6341 | NPC471638 |
Remote Similarity | 0.6328 | NPC25565 |
Remote Similarity | 0.632 | NPC159178 |
Remote Similarity | 0.632 | NPC209764 |
Remote Similarity | 0.632 | NPC78041 |
Remote Similarity | 0.632 | NPC121872 |
Remote Similarity | 0.632 | NPC74936 |
Remote Similarity | 0.632 | NPC471307 |
Remote Similarity | 0.632 | NPC141139 |
Remote Similarity | 0.6319 | NPC283130 |
Remote Similarity | 0.6319 | NPC328683 |
Remote Similarity | 0.6308 | NPC316435 |
Remote Similarity | 0.6301 | NPC471785 |
Remote Similarity | 0.6279 | NPC475439 |
Remote Similarity | 0.6279 | NPC473501 |
Remote Similarity | 0.6234 | NPC243162 |
Remote Similarity | 0.62 | NPC476689 |
Remote Similarity | 0.62 | NPC476687 |
Remote Similarity | 0.62 | NPC476685 |
Remote Similarity | 0.6194 | NPC313810 |
Remote Similarity | 0.619 | NPC316108 |
Remote Similarity | 0.6176 | NPC164802 |
Remote Similarity | 0.6176 | NPC77294 |
Remote Similarity | 0.6172 | NPC471309 |
Remote Similarity | 0.6148 | NPC15839 |
Remote Similarity | 0.6144 | NPC325599 |
Remote Similarity | 0.6118 | NPC184437 |
Remote Similarity | 0.6098 | NPC285469 |
Remote Similarity | 0.609 | NPC316202 |
Remote Similarity | 0.6076 | NPC472103 |
Remote Similarity | 0.6065 | NPC471312 |
Remote Similarity | 0.6063 | NPC172128 |
Remote Similarity | 0.6051 | NPC477155 |
Remote Similarity | 0.6032 | NPC12429 |
Remote Similarity | 0.6028 | NPC33742 |
Remote Similarity | 0.6013 | NPC314287 |
Remote Similarity | 0.6 | NPC194390 |
Remote Similarity | 0.6 | NPC88267 |
Remote Similarity | 0.6 | NPC472100 |
Remote Similarity | 0.6 | NPC113326 |
Remote Similarity | 0.6 | NPC224610 |
Remote Similarity | 0.6 | NPC122553 |
Remote Similarity | 0.6 | NPC166667 |
Remote Similarity | 0.5988 | NPC477158 |
Remote Similarity | 0.5984 | NPC307456 |
Remote Similarity | 0.5975 | NPC190945 |
Remote Similarity | 0.5973 | NPC314278 |
Remote Similarity | 0.5963 | NPC254798 |
Remote Similarity | 0.5957 | NPC187036 |
Remote Similarity | 0.5952 | NPC16667 |
Remote Similarity | 0.594 | NPC12730 |
Remote Similarity | 0.5939 | NPC207726 |
Remote Similarity | 0.5933 | NPC307437 |
Remote Similarity | 0.5933 | NPC58827 |
Remote Similarity | 0.5933 | NPC72473 |
Remote Similarity | 0.5933 | NPC476950 |
Remote Similarity | 0.5926 | NPC164859 |
Remote Similarity | 0.5926 | NPC471317 |
Remote Similarity | 0.592 | NPC288785 |
Remote Similarity | 0.5915 | NPC118202 |
Remote Similarity | 0.5912 | NPC327481 |
Remote Similarity | 0.5906 | NPC205946 |
Remote Similarity | 0.5906 | NPC325441 |
Remote Similarity | 0.5904 | NPC141353 |
Remote Similarity | 0.5897 | NPC287358 |
Remote Similarity | 0.5893 | NPC279918 |
Remote Similarity | 0.5893 | NPC68650 |
Remote Similarity | 0.5878 | NPC58674 |
Remote Similarity | 0.5858 | NPC282231 |
Remote Similarity | 0.5857 | NPC319579 |
Remote Similarity | 0.5857 | NPC313981 |
Remote Similarity | 0.5855 | NPC314431 |
Remote Similarity | 0.5845 | NPC296163 |
Remote Similarity | 0.5845 | NPC314141 |
Remote Similarity | 0.5839 | NPC470824 |
Remote Similarity | 0.5839 | NPC211551 |
Remote Similarity | 0.5833 | NPC475707 |
Remote Similarity | 0.5833 | NPC67056 |
Remote Similarity | 0.5833 | NPC82963 |
Remote Similarity | 0.5828 | NPC478079 |
Remote Similarity | 0.5814 | NPC258627 |
Remote Similarity | 0.5809 | NPC202613 |
Remote Similarity | 0.5808 | NPC476464 |
Remote Similarity | 0.5808 | NPC115049 |
Remote Similarity | 0.5808 | NPC477157 |
Remote Similarity | 0.5808 | NPC477156 |
Remote Similarity | 0.5795 | NPC293472 |
Remote Similarity | 0.5793 | NPC313449 |
Remote Similarity | 0.5793 | NPC192209 |
Remote Similarity | 0.5793 | NPC38458 |
Remote Similarity | 0.5793 | NPC311737 |
Remote Similarity | 0.5789 | NPC101372 |
Remote Similarity | 0.5787 | NPC192270 |
Remote Similarity | 0.5783 | NPC471132 |
Remote Similarity | 0.578 | NPC280548 |
Remote Similarity | 0.5769 | NPC245259 |
Remote Similarity | 0.5764 | NPC288232 |
Remote Similarity | 0.5758 | NPC475763 |
Remote Similarity | 0.5756 | NPC474561 |
Remote Similarity | 0.5756 | NPC49954 |
Remote Similarity | 0.5756 | NPC54988 |
Remote Similarity | 0.5741 | NPC116519 |
Remote Similarity | 0.5731 | NPC469541 |
Remote Similarity | 0.5725 | NPC474559 |
Remote Similarity | 0.5724 | NPC315276 |
Remote Similarity | 0.5724 | NPC285926 |
Remote Similarity | 0.5724 | NPC14672 |
Remote Similarity | 0.5723 | NPC184161 |
Remote Similarity | 0.5723 | NPC63751 |
Remote Similarity | 0.5714 | NPC60553 |
Remote Similarity | 0.5706 | NPC143457 |
Remote Similarity | 0.5706 | NPC259678 |
Remote Similarity | 0.5705 | NPC39818 |
Remote Similarity | 0.5704 | NPC329011 |
Remote Similarity | 0.5703 | NPC473031 |
Remote Similarity | 0.5698 | NPC470508 |
Remote Similarity | 0.5697 | NPC37548 |
Remote Similarity | 0.5696 | NPC159722 |
Remote Similarity | 0.5687 | NPC32002 |
Remote Similarity | 0.5687 | NPC315348 |
Remote Similarity | 0.568 | NPC153694 |
Remote Similarity | 0.568 | NPC211525 |
Remote Similarity | 0.5673 | NPC476231 |
Remote Similarity | 0.5673 | NPC472121 |
Remote Similarity | 0.5672 | NPC33168 |
Remote Similarity | 0.5669 | NPC317872 |
Remote Similarity | 0.5665 | NPC238430 |
Remote Similarity | 0.5664 | NPC474584 |
Remote Similarity | 0.5659 | NPC262393 |
Remote Similarity | 0.5647 | NPC243673 |
Remote Similarity | 0.5647 | NPC469461 |
Remote Similarity | 0.5647 | NPC97380 |
Remote Similarity | 0.5647 | NPC310403 |
Remote Similarity | 0.5647 | NPC263709 |
Remote Similarity | 0.5647 | NPC63210 |
Remote Similarity | 0.5647 | NPC148468 |
Remote Similarity | 0.5646 | NPC264580 |
Remote Similarity | 0.5644 | NPC473874 |
Remote Similarity | 0.5643 | NPC44836 |
Remote Similarity | 0.5641 | NPC324611 |
Remote Similarity | 0.564 | NPC194640 |
Remote Similarity | 0.5634 | NPC9336 |
Remote Similarity | 0.5625 | NPC35850 |
Remote Similarity | 0.5625 | NPC276949 |
Remote Similarity | 0.5621 | NPC84317 |
Remote Similarity | 0.5621 | NPC10875 |
Remote Similarity | 0.5621 | NPC10730 |
Remote Similarity | 0.5616 | NPC470544 |
Remote Similarity | 0.5615 | NPC240134 |
Remote Similarity | 0.561 | NPC324445 |
Remote Similarity | 0.5606 | NPC108800 |
Remote Similarity | 0.5603 | NPC302790 |
Remote Similarity | 0.5602 | NPC318086 |
Remote Similarity | 0.5602 | NPC187951 |
TTD   | DIB006723 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 226.01 |
ALogP   | 1.2281 |
MLogP   | 1.79 |
XLogP   | 2.929 |
HDA   | 2 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 75.73 |
RO5 Violation   | 0 |